Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g16-a03/l1.exe "/rds/general/user/rzepa/home/ax3-run/10054023/Gau-772242.inp" -scrdir="/rds/general/user/rzepa/home/ax3-run/10054023/" Entering Link 1 = /apps/gaussian/g16-a03/l1.exe PID= 772262. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 17-Jan-2019 ****************************************** %nprocshared=64 Will use up to 64 processors via shared memory. %mem=880000MB %NoSave %Chk=chk.chk %rwf=/rds/general/ephemeral/tmpdir/pbs.579696.ax4-login/rwf ---------------------------------------------------------------------- # IRC=(maxpoints=120,recalc=5,calcfc,maxcycle=40,tight,cartesian,lqa,s tepsize=10) gen scrf=(solvent=dichloromethane) pop=always integral=(ac c2e=14,grid=ultrafine) m062x ---------------------------------------------------------------------- 1/6=40,7=10,10=4,18=10,26=6,38=1,39=10,42=120,44=1,45=2,71=5,172=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=7,11=2,25=1,27=14,30=1,70=2201,71=2,72=9,74=-55,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=9,87=14/2; 8/6=4,10=90,11=11,87=14/1; 11/6=1,8=1,9=11,15=111,16=1,87=14/1,2,10; 10/6=1,13=1,87=14/2; 6/7=2,8=2,9=2,10=2,28=1,87=14/1; 7/10=1,18=20,25=1,87=14/1,2,3,16; 1/6=40,7=10,10=4,18=10,26=6,39=10,42=120,44=1,45=2,71=5/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=7,6=1,11=2,25=1,27=14,30=1,70=2205,71=2,72=9,74=-55,75=-5,82=7,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=9,87=14/2; 8/6=4,10=90,11=11,87=14/1; 11/6=1,8=1,9=11,15=111,16=1,87=14/1,2,10; 10/6=1,13=1,87=14/2; 6/7=2,8=2,9=2,10=2,28=1,87=14/1; 7/10=1,18=20,25=1,87=14/1,2,3,16; 1/6=40,7=10,18=10,26=6,39=10,42=120,44=1,45=2,71=5/23(-9); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,87=14/1; 99/5=20,9=1/99; --- irc --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 1.2163 1.19483 -0.39449 C 1.21466 -0.10285 -0.28124 C 0.15522 -0.82664 -0.78957 H -0.39029 -0.42196 -1.62935 H 0.14341 -1.89913 -0.6613 C -1.18371 0.04054 0.48601 O -1.08988 1.29324 0.24446 H 0.17979 1.47162 -0.19151 C -2.41945 -0.6941 0.03397 H -2.68585 -0.40831 -0.9813 H -2.29975 -1.77265 0.10334 H -3.23176 -0.39385 0.70018 C 2.28829 -0.69668 0.56639 H 2.2268 -0.27705 1.57213 H 2.21811 -1.77948 0.61014 H 3.25858 -0.41291 0.15741 H -0.76047 -0.33239 1.42708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 120 Step size = 0.100 bohr Integration scheme = LQA Initial Hessian = CalcFC Hessian evaluation = Analytic every 5 predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.216295 1.194826 -0.394487 2 6 0 1.214664 -0.102852 -0.281243 3 6 0 0.155219 -0.826641 -0.789569 4 1 0 -0.390290 -0.421962 -1.629347 5 1 0 0.143408 -1.899126 -0.661300 6 6 0 -1.183712 0.040538 0.486011 7 8 0 -1.089876 1.293238 0.244464 8 1 0 0.179787 1.471624 -0.191509 9 6 0 -2.419446 -0.694098 0.033974 10 1 0 -2.685849 -0.408309 -0.981305 11 1 0 -2.299752 -1.772648 0.103343 12 1 0 -3.231760 -0.393846 0.700183 13 6 0 2.288289 -0.696683 0.566386 14 1 0 2.226798 -0.277051 1.572131 15 1 0 2.218110 -1.779479 0.610136 16 1 0 3.258579 -0.412910 0.157414 17 1 0 -0.760469 -0.332387 1.427083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.302611 0.000000 3 C 2.316960 1.380104 0.000000 4 H 2.592296 2.120163 1.080080 0.000000 5 H 3.285547 2.125708 1.080193 1.844983 0.000000 6 C 2.804941 2.522190 2.042508 2.306114 2.615314 7 O 2.395072 2.745239 2.667091 2.634862 3.540140 8 H 1.091864 1.886265 2.374932 2.445002 3.403526 9 C 4.119494 3.695360 2.706417 2.637834 2.916114 10 H 4.259240 3.974593 2.878095 2.385316 3.213975 11 H 4.627778 3.909890 2.778327 2.910775 2.563144 12 H 4.848441 4.562736 3.725359 3.674432 3.938434 13 C 2.377026 1.491235 2.530906 3.474406 2.748380 14 H 2.656148 2.118905 3.189218 4.137585 3.458303 15 H 3.295359 2.147682 2.668818 3.696199 2.436237 16 H 2.657129 2.113326 3.270901 4.062862 3.547312 17 H 3.091617 2.621490 2.448737 3.080068 2.762790 6 7 8 9 10 6 C 0.000000 7 O 1.279222 0.000000 8 H 2.089539 1.354230 0.000000 9 C 1.507006 2.400327 3.390754 0.000000 10 H 2.147299 2.635318 3.517072 1.087859 0.000000 11 H 2.163244 3.298996 4.093941 1.087387 1.785204 12 H 2.104533 2.764344 3.989204 1.092630 1.767945 13 C 3.550315 3.933881 3.117971 4.737746 5.217331 14 H 3.593340 3.902414 3.218469 4.911969 5.538173 15 H 3.860085 4.529688 3.920085 4.797597 5.334941 16 H 4.477448 4.672000 3.626593 5.686324 6.052514 17 H 1.097189 2.037095 2.599688 2.196314 3.084345 11 12 13 14 15 11 H 0.000000 12 H 1.768037 0.000000 13 C 4.735211 5.529968 0.000000 14 H 4.988367 5.528996 1.091511 0.000000 15 H 4.546203 5.623981 1.085949 1.784040 0.000000 16 H 5.722487 6.513023 1.090527 1.756261 1.776244 17 H 2.489183 2.576711 3.188798 2.991298 3.410778 16 17 16 H 0.000000 17 H 4.215601 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5848302 1.7842735 1.4977735 General basis read from cards: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.2068309633 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.216295 1.194826 -0.394487 2 C 2 1.9255 1.100 1.214664 -0.102852 -0.281243 3 C 3 1.9255 1.100 0.155219 -0.826641 -0.789569 4 H 4 1.4430 1.100 -0.390290 -0.421962 -1.629347 5 H 5 1.4430 1.100 0.143408 -1.899126 -0.661300 6 C 6 1.9255 1.100 -1.183712 0.040538 0.486011 7 O 7 1.7500 1.100 -1.089876 1.293238 0.244464 8 H 8 1.4430 1.100 0.179787 1.471624 -0.191509 9 C 9 1.9255 1.100 -2.419446 -0.694098 0.033974 10 H 10 1.4430 1.100 -2.685849 -0.408309 -0.981305 11 H 11 1.4430 1.100 -2.299752 -1.772648 0.103343 12 H 12 1.4430 1.100 -3.231760 -0.393846 0.700183 13 C 13 1.9255 1.100 2.288289 -0.696683 0.566386 14 H 14 1.4430 1.100 2.226798 -0.277051 1.572131 15 H 15 1.4430 1.100 2.218110 -1.779479 0.610136 16 H 16 1.4430 1.100 3.258579 -0.412910 0.157414 17 H 17 1.4430 1.100 -0.760469 -0.332387 1.427083 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.63D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5250987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 119. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1185 81. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 119. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-15 for 1012 320. Error on total polarization charges = 0.01172 SCF Done: E(RM062X) = -346.939937341 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.14789008D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 1.15D-01 9.01D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 6.08D-03 1.51D-02. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 1.38D-04 2.10D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 1.42D-06 1.70D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 1.01D-08 1.02D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 4.94D-11 8.11D-07. 37 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 2.15D-13 4.48D-08. 5 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 8.71D-16 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 330 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64238 -19.60681 -10.63650 -10.63552 -10.54293 Alpha occ. eigenvalues -- -10.54183 -10.53635 -1.19739 -1.13937 -0.89203 Alpha occ. eigenvalues -- -0.84431 -0.80436 -0.67981 -0.66296 -0.60206 Alpha occ. eigenvalues -- -0.56445 -0.54584 -0.53256 -0.50295 -0.49551 Alpha occ. eigenvalues -- -0.48105 -0.46265 -0.45524 -0.44901 -0.41235 Alpha occ. eigenvalues -- -0.39801 -0.33857 -0.29982 Alpha virt. eigenvalues -- -0.01341 0.01545 0.03136 0.03480 0.03887 Alpha virt. eigenvalues -- 0.05988 0.06383 0.06801 0.07438 0.08086 Alpha virt. eigenvalues -- 0.09418 0.10188 0.10666 0.10869 0.12543 Alpha virt. eigenvalues -- 0.13133 0.13891 0.14736 0.15040 0.15372 Alpha virt. eigenvalues -- 0.16764 0.17542 0.18528 0.19888 0.20457 Alpha virt. eigenvalues -- 0.20524 0.21655 0.22040 0.22824 0.24591 Alpha virt. eigenvalues -- 0.25456 0.25631 0.25672 0.25904 0.26451 Alpha virt. eigenvalues -- 0.26808 0.27755 0.28011 0.28866 0.29171 Alpha virt. eigenvalues -- 0.29942 0.30244 0.30497 0.30877 0.31531 Alpha virt. eigenvalues -- 0.31842 0.32201 0.32749 0.33188 0.33823 Alpha virt. eigenvalues -- 0.34550 0.34881 0.36442 0.36546 0.37482 Alpha virt. eigenvalues -- 0.38074 0.38299 0.39315 0.39989 0.40173 Alpha virt. eigenvalues -- 0.40912 0.41177 0.41933 0.42224 0.42745 Alpha virt. eigenvalues -- 0.43010 0.43558 0.44148 0.45185 0.46198 Alpha virt. eigenvalues -- 0.46872 0.48000 0.48440 0.49524 0.50117 Alpha virt. eigenvalues -- 0.50318 0.50935 0.51853 0.52419 0.53635 Alpha virt. eigenvalues -- 0.54484 0.54675 0.55987 0.56882 0.57336 Alpha virt. eigenvalues -- 0.57806 0.58482 0.59080 0.60386 0.60693 Alpha virt. eigenvalues -- 0.61265 0.62716 0.63369 0.64367 0.64989 Alpha virt. eigenvalues -- 0.66705 0.67822 0.67887 0.68890 0.69871 Alpha virt. eigenvalues -- 0.70609 0.71642 0.72311 0.72654 0.73181 Alpha virt. eigenvalues -- 0.74202 0.74777 0.75567 0.76493 0.76878 Alpha virt. eigenvalues -- 0.77203 0.77946 0.78903 0.79656 0.80762 Alpha virt. eigenvalues -- 0.81184 0.83104 0.83946 0.84642 0.85045 Alpha virt. eigenvalues -- 0.87525 0.88827 0.89809 0.90052 0.92520 Alpha virt. eigenvalues -- 0.94151 0.95914 0.96981 0.98068 0.99140 Alpha virt. eigenvalues -- 1.00163 1.02157 1.03561 1.04888 1.06038 Alpha virt. eigenvalues -- 1.08283 1.09377 1.11119 1.12608 1.13143 Alpha virt. eigenvalues -- 1.14856 1.17279 1.18378 1.19848 1.21816 Alpha virt. eigenvalues -- 1.22443 1.23043 1.25228 1.26068 1.27042 Alpha virt. eigenvalues -- 1.27781 1.29097 1.31606 1.32474 1.33362 Alpha virt. eigenvalues -- 1.34557 1.36026 1.37409 1.38635 1.39365 Alpha virt. eigenvalues -- 1.41225 1.41956 1.43189 1.44328 1.45211 Alpha virt. eigenvalues -- 1.48275 1.49906 1.50865 1.51944 1.54685 Alpha virt. eigenvalues -- 1.55574 1.57201 1.59934 1.61787 1.62322 Alpha virt. eigenvalues -- 1.64178 1.65708 1.66171 1.67684 1.68516 Alpha virt. eigenvalues -- 1.69663 1.70880 1.71691 1.72355 1.75363 Alpha virt. eigenvalues -- 1.76888 1.78878 1.83069 1.85652 1.90525 Alpha virt. eigenvalues -- 1.91090 1.92333 1.93319 1.95607 1.98211 Alpha virt. eigenvalues -- 2.00317 2.03493 2.08588 2.11025 2.14010 Alpha virt. eigenvalues -- 2.15755 2.17337 2.22893 2.25748 2.26046 Alpha virt. eigenvalues -- 2.30993 2.31992 2.34209 2.36498 2.37795 Alpha virt. eigenvalues -- 2.41032 2.44561 2.49370 2.51844 2.54778 Alpha virt. eigenvalues -- 2.57253 2.63541 2.64122 2.67978 2.74737 Alpha virt. eigenvalues -- 2.77395 2.78586 2.79928 2.81338 2.82995 Alpha virt. eigenvalues -- 2.83759 2.86407 2.87604 2.89077 2.89839 Alpha virt. eigenvalues -- 2.90667 2.92721 2.94299 2.95383 2.97741 Alpha virt. eigenvalues -- 3.00830 3.01329 3.03612 3.04558 3.06063 Alpha virt. eigenvalues -- 3.06587 3.08025 3.09633 3.11275 3.12108 Alpha virt. eigenvalues -- 3.12674 3.13608 3.14274 3.17324 3.20356 Alpha virt. eigenvalues -- 3.20815 3.22684 3.23398 3.25985 3.28062 Alpha virt. eigenvalues -- 3.30668 3.31886 3.34259 3.34312 3.35768 Alpha virt. eigenvalues -- 3.38453 3.39019 3.40273 3.41288 3.43712 Alpha virt. eigenvalues -- 3.44451 3.45324 3.46541 3.48227 3.48919 Alpha virt. eigenvalues -- 3.50550 3.52666 3.52901 3.54661 3.56491 Alpha virt. eigenvalues -- 3.59656 3.59942 3.60478 3.62591 3.65381 Alpha virt. eigenvalues -- 3.65973 3.66813 3.68289 3.70668 3.73096 Alpha virt. eigenvalues -- 3.74146 3.75227 3.79945 3.81190 3.84101 Alpha virt. eigenvalues -- 3.86547 3.87627 3.89427 3.92390 3.92673 Alpha virt. eigenvalues -- 3.94623 3.96461 3.97706 3.98435 3.98699 Alpha virt. eigenvalues -- 4.01015 4.03176 4.04773 4.06986 4.07146 Alpha virt. eigenvalues -- 4.08303 4.10788 4.11180 4.12458 4.13702 Alpha virt. eigenvalues -- 4.13997 4.14873 4.16747 4.17475 4.19318 Alpha virt. eigenvalues -- 4.21346 4.23174 4.27062 4.27564 4.32564 Alpha virt. eigenvalues -- 4.33787 4.34063 4.35036 4.37556 4.38716 Alpha virt. eigenvalues -- 4.41746 4.43054 4.45363 4.48220 4.50438 Alpha virt. eigenvalues -- 4.51086 4.54002 4.59419 4.64357 4.67362 Alpha virt. eigenvalues -- 4.68978 4.69905 4.72383 4.74076 4.74958 Alpha virt. eigenvalues -- 4.77609 4.78829 4.83571 4.86415 4.87456 Alpha virt. eigenvalues -- 4.90321 4.93170 4.95431 4.99396 5.05804 Alpha virt. eigenvalues -- 5.07905 5.08377 5.12013 5.14387 5.17721 Alpha virt. eigenvalues -- 5.19187 5.22063 5.24674 5.27830 5.29353 Alpha virt. eigenvalues -- 5.32196 5.35886 5.36556 5.40018 5.41444 Alpha virt. eigenvalues -- 5.42978 5.45360 5.48114 5.50906 5.52282 Alpha virt. eigenvalues -- 5.57388 5.58727 5.62505 5.64494 5.65956 Alpha virt. eigenvalues -- 5.66970 5.69548 5.70961 5.75753 5.77931 Alpha virt. eigenvalues -- 5.88090 6.05528 6.08895 6.25769 6.26086 Alpha virt. eigenvalues -- 6.36336 6.44366 6.45532 6.72300 6.78716 Alpha virt. eigenvalues -- 6.81533 6.92441 6.97209 7.00366 7.08159 Alpha virt. eigenvalues -- 7.14582 7.29226 7.35302 7.66166 7.81655 Alpha virt. eigenvalues -- 23.33596 23.61895 23.75714 23.89326 23.94572 Alpha virt. eigenvalues -- 44.56063 44.72535 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.898594 -0.296116 0.068494 0.006746 -0.004150 -0.015833 2 C -0.296116 6.334137 -0.899903 -0.051589 -0.015537 0.054869 3 C 0.068494 -0.899903 7.606304 0.221341 0.400797 -0.165281 4 H 0.006746 -0.051589 0.221341 0.306708 0.007845 0.015675 5 H -0.004150 -0.015537 0.400797 0.007845 0.394315 0.004929 6 C -0.015833 0.054869 -0.165281 0.015675 0.004929 5.647671 7 O -0.102470 0.032130 -0.002424 0.001120 0.000429 -0.165103 8 H 0.121605 0.081905 -0.125694 0.005797 -0.000452 0.067439 9 C 0.002907 -0.025413 0.059711 -0.024377 0.004113 -0.272808 10 H 0.000807 -0.012802 0.010585 -0.003751 -0.001489 -0.058667 11 H -0.000290 0.017939 -0.034359 -0.010529 -0.001513 -0.023018 12 H 0.000005 0.002376 -0.008907 -0.000235 -0.001408 -0.016879 13 C 0.027445 0.081640 -0.218044 0.020013 -0.027062 0.025435 14 H 0.004920 -0.039513 0.015396 0.000405 -0.002262 -0.018724 15 H 0.006990 -0.053220 -0.017860 -0.000228 -0.005382 0.001606 16 H -0.008081 -0.062899 0.006539 0.002921 -0.001549 0.002107 17 H -0.006711 0.044322 -0.016688 -0.000864 -0.004576 0.343803 7 8 9 10 11 12 1 O -0.102470 0.121605 0.002907 0.000807 -0.000290 0.000005 2 C 0.032130 0.081905 -0.025413 -0.012802 0.017939 0.002376 3 C -0.002424 -0.125694 0.059711 0.010585 -0.034359 -0.008907 4 H 0.001120 0.005797 -0.024377 -0.003751 -0.010529 -0.000235 5 H 0.000429 -0.000452 0.004113 -0.001489 -0.001513 -0.001408 6 C -0.165103 0.067439 -0.272808 -0.058667 -0.023018 -0.016879 7 O 8.999698 0.053142 0.004607 0.000047 -0.005301 -0.008787 8 H 0.053142 0.417973 -0.010245 -0.000029 -0.000895 0.002533 9 C 0.004607 -0.010245 6.306737 0.429307 0.407078 0.358486 10 H 0.000047 -0.000029 0.429307 0.334854 0.020155 0.022012 11 H -0.005301 -0.000895 0.407078 0.020155 0.349524 0.020192 12 H -0.008787 0.002533 0.358486 0.022012 0.020192 0.308453 13 C -0.000711 -0.012943 0.001898 0.000187 -0.001184 0.000558 14 H 0.004998 -0.007255 -0.002033 0.000031 0.000012 0.000010 15 H -0.001299 -0.001891 0.000805 -0.000001 0.000169 -0.000037 16 H -0.000130 0.004763 0.000071 0.000037 -0.000082 0.000002 17 H -0.057396 0.006653 -0.095476 -0.006746 -0.006001 0.001948 13 14 15 16 17 1 O 0.027445 0.004920 0.006990 -0.008081 -0.006711 2 C 0.081640 -0.039513 -0.053220 -0.062899 0.044322 3 C -0.218044 0.015396 -0.017860 0.006539 -0.016688 4 H 0.020013 0.000405 -0.000228 0.002921 -0.000864 5 H -0.027062 -0.002262 -0.005382 -0.001549 -0.004576 6 C 0.025435 -0.018724 0.001606 0.002107 0.343803 7 O -0.000711 0.004998 -0.001299 -0.000130 -0.057396 8 H -0.012943 -0.007255 -0.001891 0.004763 0.006653 9 C 0.001898 -0.002033 0.000805 0.000071 -0.095476 10 H 0.000187 0.000031 -0.000001 0.000037 -0.006746 11 H -0.001184 0.000012 0.000169 -0.000082 -0.006001 12 H 0.000558 0.000010 -0.000037 0.000002 0.001948 13 C 5.950398 0.381007 0.430324 0.407594 -0.015200 14 H 0.381007 0.364659 0.013187 0.011183 0.004766 15 H 0.430324 0.013187 0.351678 0.025692 -0.001580 16 H 0.407594 0.011183 0.025692 0.333735 -0.000989 17 H -0.015200 0.004766 -0.001580 -0.000989 0.443174 Mulliken charges: 1 1 O -0.704863 2 C 0.807673 3 C -0.900009 4 H 0.503002 5 H 0.252952 6 C 0.572778 7 O -0.752549 8 H 0.397596 9 C -1.145370 10 H 0.265463 11 H 0.268103 12 H 0.319674 13 C -1.051353 14 H 0.269211 15 H 0.251046 16 H 0.279086 17 H 0.367560 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.307267 2 C 0.807673 3 C -0.144055 6 C 0.940339 7 O -0.752549 9 C -0.292131 13 C -0.252010 APT charges: 1 1 O -0.697235 2 C 0.728629 3 C -1.017445 4 H 0.559746 5 H 0.534006 6 C 0.491352 7 O -0.758888 8 H 0.497263 9 C -2.158214 10 H 0.435123 11 H 0.441409 12 H 0.719901 13 C -1.796043 14 H 0.367156 15 H 0.453567 16 H 0.669975 17 H 0.529696 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.199972 2 C 0.728629 3 C 0.076308 6 C 1.021049 7 O -0.758888 9 C -0.561781 13 C -0.305345 Electronic spatial extent (au): = 869.4515 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4127 Y= -4.8901 Z= 0.6706 Tot= 4.9531 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9436 YY= -47.9339 ZZ= -43.0266 XY= 0.6429 XZ= 1.7858 YZ= -0.5170 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0244 YY= -3.9659 ZZ= 0.9415 XY= 0.6429 XZ= 1.7858 YZ= -0.5170 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.3996 YYY= -5.2638 ZZZ= 1.4826 XYY= 2.4081 XXY= -9.9289 XXZ= 3.7304 XZZ= -1.6953 YZZ= 1.7511 YYZ= -0.3489 XYZ= 1.0811 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -709.0068 YYYY= -252.0091 ZZZZ= -128.4376 XXXY= -2.1353 XXXZ= -4.9934 YYYX= 3.0728 YYYZ= -3.6149 ZZZX= 4.8479 ZZZY= -1.9087 XXYY= -184.3697 XXZZ= -144.7802 YYZZ= -70.1824 XXYZ= -0.8428 YYXZ= 3.3507 ZZXY= 1.0843 N-N= 3.212068309633D+02 E-N=-1.452808244549D+03 KE= 3.452621401646D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 109.991 -1.478 91.108 -5.461 2.634 78.143 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000005552 0.000002439 -0.000007543 2 6 -0.000000937 0.000002697 -0.000004032 3 6 -0.000000646 -0.000001180 0.000000892 4 1 -0.000001656 -0.000001798 0.000000752 5 1 0.000000955 -0.000000410 0.000001342 6 6 0.000000788 -0.000001836 0.000003116 7 8 -0.000003477 -0.000002709 0.000000081 8 1 -0.000001843 0.000000039 -0.000001705 9 6 0.000001367 -0.000006082 0.000008074 10 1 -0.000001082 -0.000003506 0.000003352 11 1 0.000001677 -0.000002201 0.000004094 12 1 0.000001129 -0.000002679 0.000003989 13 6 0.000004962 0.000006580 -0.000004684 14 1 0.000001550 0.000001918 -0.000005170 15 1 0.000003253 0.000004908 -0.000001675 16 1 -0.000002327 0.000003320 -0.000001819 17 1 0.000001839 0.000000500 0.000000936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008074 RMS 0.000003228 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.1000 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.288410 1.544594 -0.452654 2 6 0 1.285360 0.258054 -0.336383 3 6 0 0.203664 -0.464570 -0.829594 4 1 0 -0.318967 -0.068321 -1.689043 5 1 0 0.208495 -1.540520 -0.715727 6 6 0 -1.094991 0.379411 0.412496 7 8 0 -1.006421 1.649071 0.179949 8 1 0 0.223437 1.823465 -0.241009 9 6 0 -2.349399 -0.339262 -0.023042 10 1 0 -2.617541 -0.054892 -1.038620 11 1 0 -2.233258 -1.418679 0.045511 12 1 0 -3.160546 -0.037559 0.643720 13 6 0 2.357381 -0.343330 0.508377 14 1 0 2.295062 0.076687 1.514159 15 1 0 2.285764 -1.425763 0.552408 16 1 0 3.327458 -0.058925 0.100191 17 1 0 -0.693907 0.020540 1.369259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.291787 0.000000 3 C 2.314195 1.391225 0.000000 4 H 2.591103 2.123694 1.081115 0.000000 5 H 3.279231 2.130354 1.081969 1.841991 0.000000 6 C 2.790473 2.498323 1.985346 2.284545 2.580329 7 O 2.382720 2.730162 2.636468 2.629669 3.528703 8 H 1.121040 1.894014 2.362610 2.443329 3.397348 9 C 4.119118 3.696814 2.680366 2.640383 2.909579 10 H 4.261240 3.977902 2.858449 2.388864 3.209023 11 H 4.629396 3.916369 2.759479 2.914902 2.560563 12 H 4.847520 4.562243 3.697418 3.676587 3.931592 13 C 2.372875 1.491480 2.538378 3.473777 2.747618 14 H 2.652631 2.115868 3.187488 4.136988 3.455649 15 H 3.290575 2.150813 2.677491 3.694777 2.436469 16 H 2.652287 2.112164 3.284377 4.061756 3.548067 17 H 3.093815 2.623571 2.424030 3.082481 2.756520 6 7 8 9 10 6 C 0.000000 7 O 1.293816 0.000000 8 H 2.061702 1.311552 0.000000 9 C 1.509875 2.407958 3.368142 0.000000 10 H 2.147677 2.642747 3.497937 1.088194 0.000000 11 H 2.159504 3.306704 4.077860 1.087810 1.784077 12 H 2.119869 2.774898 3.962006 1.092499 1.767886 13 C 3.528516 3.923352 3.132139 4.736686 5.217878 14 H 3.577396 3.892594 3.228541 4.909889 5.537839 15 H 3.835066 4.520156 3.929400 4.795452 5.334141 16 H 4.455079 4.658982 3.646197 5.685110 6.053092 17 H 1.097748 2.040646 2.585541 2.192854 3.082846 11 12 13 14 15 11 H 0.000000 12 H 1.767826 0.000000 13 C 4.737572 5.528049 0.000000 14 H 4.989862 5.525791 1.091739 0.000000 15 H 4.547368 5.621187 1.085693 1.783930 0.000000 16 H 5.724813 6.510766 1.090207 1.756001 1.777041 17 H 2.488626 2.571787 3.191219 2.993006 3.411375 16 17 16 H 0.000000 17 H 4.217609 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6202007 1.7945403 1.5038582 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.8070806092 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.288410 1.544594 -0.452654 2 C 2 1.9255 1.100 1.285360 0.258054 -0.336383 3 C 3 1.9255 1.100 0.203664 -0.464570 -0.829594 4 H 4 1.4430 1.100 -0.318967 -0.068321 -1.689043 5 H 5 1.4430 1.100 0.208495 -1.540520 -0.715727 6 C 6 1.9255 1.100 -1.094991 0.379411 0.412496 7 O 7 1.7500 1.100 -1.006421 1.649071 0.179949 8 H 8 1.4430 1.100 0.223437 1.823465 -0.241009 9 C 9 1.9255 1.100 -2.349399 -0.339262 -0.023042 10 H 10 1.4430 1.100 -2.617541 -0.054892 -1.038620 11 H 11 1.4430 1.100 -2.233258 -1.418679 0.045511 12 H 12 1.4430 1.100 -3.160546 -0.037559 0.643720 13 C 13 1.9255 1.100 2.357381 -0.343330 0.508377 14 H 14 1.4430 1.100 2.295062 0.076687 1.514159 15 H 15 1.4430 1.100 2.285764 -1.425763 0.552408 16 H 16 1.4430 1.100 3.327458 -0.058925 0.100191 17 H 17 1.4430 1.100 -0.693907 0.020540 1.369259 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.73D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.134441 0.668395 -0.109660 Rot= 1.000000 0.000622 0.000048 0.000446 Ang= 0.09 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5211372. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1306. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1318 889. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1306. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1223 630. Error on total polarization charges = 0.01173 SCF Done: E(RM062X) = -346.940563882 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.14454896D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64400 -19.60297 -10.64127 -10.63298 -10.54512 Alpha occ. eigenvalues -- -10.54447 -10.53491 -1.19996 -1.13309 -0.89307 Alpha occ. eigenvalues -- -0.84327 -0.80573 -0.67926 -0.66154 -0.60354 Alpha occ. eigenvalues -- -0.56592 -0.54563 -0.53135 -0.50136 -0.49247 Alpha occ. eigenvalues -- -0.48179 -0.46314 -0.45366 -0.44893 -0.41128 Alpha occ. eigenvalues -- -0.39790 -0.33721 -0.30212 Alpha virt. eigenvalues -- -0.01546 0.01538 0.03156 0.03515 0.03888 Alpha virt. eigenvalues -- 0.05984 0.06405 0.06882 0.07506 0.08080 Alpha virt. eigenvalues -- 0.09632 0.10281 0.10685 0.11050 0.12561 Alpha virt. eigenvalues -- 0.13175 0.13892 0.14789 0.15154 0.15373 Alpha virt. eigenvalues -- 0.16762 0.17566 0.18548 0.19893 0.20438 Alpha virt. eigenvalues -- 0.20627 0.21658 0.22078 0.22841 0.24564 Alpha virt. eigenvalues -- 0.25450 0.25572 0.25674 0.25954 0.26455 Alpha virt. eigenvalues -- 0.26797 0.27685 0.27933 0.28913 0.29133 Alpha virt. eigenvalues -- 0.29970 0.30283 0.30522 0.30898 0.31521 Alpha virt. eigenvalues -- 0.31841 0.32192 0.32788 0.33229 0.33839 Alpha virt. eigenvalues -- 0.34473 0.34865 0.36432 0.36564 0.37486 Alpha virt. eigenvalues -- 0.38063 0.38334 0.39312 0.40047 0.40133 Alpha virt. eigenvalues -- 0.40885 0.41185 0.41879 0.42193 0.42712 Alpha virt. eigenvalues -- 0.43009 0.43558 0.44153 0.45120 0.46251 Alpha virt. eigenvalues -- 0.47030 0.47935 0.48385 0.49250 0.50225 Alpha virt. eigenvalues -- 0.50286 0.50918 0.51795 0.52502 0.53489 Alpha virt. eigenvalues -- 0.54507 0.54750 0.56117 0.56736 0.57456 Alpha virt. eigenvalues -- 0.57831 0.58467 0.59113 0.60351 0.60898 Alpha virt. eigenvalues -- 0.61253 0.62939 0.63333 0.64401 0.65146 Alpha virt. eigenvalues -- 0.66689 0.67740 0.68077 0.68711 0.69798 Alpha virt. eigenvalues -- 0.70488 0.71711 0.72353 0.72612 0.73295 Alpha virt. eigenvalues -- 0.74193 0.74809 0.75529 0.76447 0.76690 Alpha virt. eigenvalues -- 0.77274 0.78058 0.78860 0.79618 0.80765 Alpha virt. eigenvalues -- 0.81042 0.83230 0.83758 0.84846 0.84917 Alpha virt. eigenvalues -- 0.87556 0.88618 0.89953 0.90113 0.92938 Alpha virt. eigenvalues -- 0.94257 0.96186 0.97139 0.98050 0.99145 Alpha virt. eigenvalues -- 1.00218 1.02233 1.03695 1.05031 1.06072 Alpha virt. eigenvalues -- 1.08276 1.09563 1.11488 1.12781 1.13324 Alpha virt. eigenvalues -- 1.15049 1.17441 1.18484 1.20262 1.21652 Alpha virt. eigenvalues -- 1.22803 1.22960 1.25302 1.26131 1.27095 Alpha virt. eigenvalues -- 1.27847 1.29095 1.31639 1.32566 1.33675 Alpha virt. eigenvalues -- 1.34848 1.35741 1.37493 1.38765 1.39528 Alpha virt. eigenvalues -- 1.41278 1.42105 1.43293 1.44767 1.45576 Alpha virt. eigenvalues -- 1.48187 1.49766 1.50753 1.52070 1.54926 Alpha virt. eigenvalues -- 1.55779 1.57489 1.60416 1.61814 1.62771 Alpha virt. eigenvalues -- 1.64105 1.65805 1.66115 1.67832 1.68565 Alpha virt. eigenvalues -- 1.69872 1.71118 1.72195 1.72417 1.75385 Alpha virt. eigenvalues -- 1.76828 1.78951 1.83039 1.85970 1.90630 Alpha virt. eigenvalues -- 1.91052 1.92427 1.93752 1.95857 1.98190 Alpha virt. eigenvalues -- 2.00609 2.03124 2.09789 2.11052 2.14443 Alpha virt. eigenvalues -- 2.16026 2.17006 2.23524 2.24886 2.26295 Alpha virt. eigenvalues -- 2.31382 2.32302 2.34176 2.37216 2.37612 Alpha virt. eigenvalues -- 2.41259 2.44935 2.49304 2.51562 2.55419 Alpha virt. eigenvalues -- 2.58481 2.64233 2.64558 2.68546 2.73324 Alpha virt. eigenvalues -- 2.77520 2.78697 2.80082 2.81884 2.83464 Alpha virt. eigenvalues -- 2.84351 2.86159 2.87676 2.89127 2.89666 Alpha virt. eigenvalues -- 2.90747 2.92663 2.94545 2.95767 2.98565 Alpha virt. eigenvalues -- 3.01276 3.02343 3.03976 3.05179 3.06527 Alpha virt. eigenvalues -- 3.06664 3.08024 3.10642 3.11516 3.12228 Alpha virt. eigenvalues -- 3.12881 3.14389 3.15227 3.17962 3.20456 Alpha virt. eigenvalues -- 3.21184 3.22613 3.23676 3.25986 3.28177 Alpha virt. eigenvalues -- 3.30098 3.31818 3.33677 3.34405 3.35454 Alpha virt. eigenvalues -- 3.38532 3.39050 3.40246 3.41585 3.42942 Alpha virt. eigenvalues -- 3.44794 3.45821 3.46548 3.49056 3.49676 Alpha virt. eigenvalues -- 3.50742 3.52783 3.53472 3.54907 3.56877 Alpha virt. eigenvalues -- 3.59682 3.59839 3.60623 3.62974 3.65381 Alpha virt. eigenvalues -- 3.66093 3.66403 3.69007 3.70974 3.73437 Alpha virt. eigenvalues -- 3.74278 3.75794 3.80198 3.80933 3.83999 Alpha virt. eigenvalues -- 3.87030 3.88014 3.90022 3.92272 3.93526 Alpha virt. eigenvalues -- 3.95265 3.97114 3.97800 3.98814 3.99093 Alpha virt. eigenvalues -- 4.01219 4.03383 4.04537 4.07007 4.07839 Alpha virt. eigenvalues -- 4.08745 4.10564 4.11063 4.12442 4.13963 Alpha virt. eigenvalues -- 4.14260 4.15718 4.17122 4.18277 4.19509 Alpha virt. eigenvalues -- 4.21031 4.22800 4.26713 4.28101 4.33073 Alpha virt. eigenvalues -- 4.34215 4.34764 4.35678 4.36613 4.38525 Alpha virt. eigenvalues -- 4.41429 4.42931 4.46446 4.48002 4.50701 Alpha virt. eigenvalues -- 4.51865 4.55162 4.59957 4.64732 4.68486 Alpha virt. eigenvalues -- 4.69325 4.69732 4.72134 4.74016 4.75478 Alpha virt. eigenvalues -- 4.77098 4.78555 4.83319 4.85530 4.86962 Alpha virt. eigenvalues -- 4.91260 4.92907 4.96558 4.99688 5.06332 Alpha virt. eigenvalues -- 5.07551 5.08813 5.12469 5.14813 5.18255 Alpha virt. eigenvalues -- 5.19343 5.22108 5.24805 5.27749 5.29628 Alpha virt. eigenvalues -- 5.32333 5.35860 5.36905 5.40036 5.41095 Alpha virt. eigenvalues -- 5.42896 5.45813 5.48772 5.50466 5.53061 Alpha virt. eigenvalues -- 5.56954 5.59255 5.62034 5.63743 5.66083 Alpha virt. eigenvalues -- 5.67122 5.68915 5.70559 5.75557 5.77090 Alpha virt. eigenvalues -- 5.88341 6.04429 6.09982 6.24489 6.25540 Alpha virt. eigenvalues -- 6.35832 6.41930 6.46041 6.72214 6.79180 Alpha virt. eigenvalues -- 6.82066 6.92924 6.97545 7.01428 7.08326 Alpha virt. eigenvalues -- 7.14750 7.30131 7.35797 7.67622 7.83922 Alpha virt. eigenvalues -- 23.34617 23.58686 23.75043 23.88930 23.93365 Alpha virt. eigenvalues -- 44.56578 44.73728 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.900460 -0.262764 0.053364 0.005618 -0.004092 -0.013605 2 C -0.262764 6.165026 -0.784421 -0.049092 -0.004618 0.060917 3 C 0.053364 -0.784421 7.435060 0.227755 0.387175 -0.149281 4 H 0.005618 -0.049092 0.227755 0.312266 0.007542 0.016932 5 H -0.004092 -0.004618 0.387175 0.007542 0.387948 0.008348 6 C -0.013605 0.060917 -0.149281 0.016932 0.008348 5.672430 7 O -0.112565 0.033764 -0.002490 0.001511 -0.000463 -0.190267 8 H 0.108413 0.072420 -0.112227 0.007330 -0.001445 0.071513 9 C 0.004027 -0.032533 0.077338 -0.025724 0.000999 -0.285965 10 H 0.000684 -0.011852 0.008975 -0.003726 -0.002034 -0.057214 11 H -0.000402 0.017941 -0.034660 -0.011751 -0.001176 -0.021390 12 H 0.000018 0.002286 -0.008543 -0.000387 -0.001259 -0.023626 13 C 0.025384 0.080128 -0.205490 0.019813 -0.027597 0.023621 14 H 0.004402 -0.037287 0.011557 0.000308 -0.002361 -0.017773 15 H 0.006555 -0.053330 -0.015119 -0.000105 -0.005154 0.001686 16 H -0.008401 -0.061100 0.005916 0.002692 -0.001642 0.001268 17 H -0.006395 0.043291 -0.011152 -0.000142 -0.003599 0.338671 7 8 9 10 11 12 1 O -0.112565 0.108413 0.004027 0.000684 -0.000402 0.000018 2 C 0.033764 0.072420 -0.032533 -0.011852 0.017941 0.002286 3 C -0.002490 -0.112227 0.077338 0.008975 -0.034660 -0.008543 4 H 0.001511 0.007330 -0.025724 -0.003726 -0.011751 -0.000387 5 H -0.000463 -0.001445 0.000999 -0.002034 -0.001176 -0.001259 6 C -0.190267 0.071513 -0.285965 -0.057214 -0.021390 -0.023626 7 O 9.013151 0.075632 0.011266 0.000472 -0.005686 -0.008394 8 H 0.075632 0.403180 -0.013581 -0.000043 -0.000722 0.002798 9 C 0.011266 -0.013581 6.317446 0.428016 0.404867 0.367576 10 H 0.000472 -0.000043 0.428016 0.335306 0.020252 0.022373 11 H -0.005686 -0.000722 0.404867 0.020252 0.351009 0.020794 12 H -0.008394 0.002798 0.367576 0.022373 0.020794 0.308302 13 C -0.000082 -0.010885 0.000838 0.000274 -0.001039 0.000555 14 H 0.004852 -0.006020 -0.001929 0.000032 0.000021 0.000005 15 H -0.001268 -0.001923 0.000758 -0.000005 0.000136 -0.000036 16 H -0.000167 0.003947 0.000035 0.000037 -0.000074 0.000001 17 H -0.056353 0.004228 -0.094025 -0.006191 -0.006267 0.000786 13 14 15 16 17 1 O 0.025384 0.004402 0.006555 -0.008401 -0.006395 2 C 0.080128 -0.037287 -0.053330 -0.061100 0.043291 3 C -0.205490 0.011557 -0.015119 0.005916 -0.011152 4 H 0.019813 0.000308 -0.000105 0.002692 -0.000142 5 H -0.027597 -0.002361 -0.005154 -0.001642 -0.003599 6 C 0.023621 -0.017773 0.001686 0.001268 0.338671 7 O -0.000082 0.004852 -0.001268 -0.000167 -0.056353 8 H -0.010885 -0.006020 -0.001923 0.003947 0.004228 9 C 0.000838 -0.001929 0.000758 0.000035 -0.094025 10 H 0.000274 0.000032 -0.000005 0.000037 -0.006191 11 H -0.001039 0.000021 0.000136 -0.000074 -0.006267 12 H 0.000555 0.000005 -0.000036 0.000001 0.000786 13 C 5.940527 0.380188 0.427348 0.409115 -0.015097 14 H 0.380188 0.362529 0.013236 0.012316 0.004845 15 H 0.427348 0.013236 0.350066 0.026003 -0.001518 16 H 0.409115 0.012316 0.026003 0.330885 -0.000767 17 H -0.015097 0.004845 -0.001518 -0.000767 0.443465 Mulliken charges: 1 1 O -0.700701 2 C 0.821223 3 C -0.883756 4 H 0.489161 5 H 0.263428 6 C 0.563735 7 O -0.762913 8 H 0.397385 9 C -1.159408 10 H 0.264646 11 H 0.268146 12 H 0.316753 13 C -1.047602 14 H 0.271079 15 H 0.252670 16 H 0.279935 17 H 0.366217 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.303316 2 C 0.821223 3 C -0.131166 6 C 0.929953 7 O -0.762913 9 C -0.309863 13 C -0.243919 Electronic spatial extent (au): = 895.3334 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8297 Y= -5.0004 Z= 0.5435 Tot= 5.0978 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9216 YY= -51.5550 ZZ= -43.0083 XY= 0.5410 XZ= 1.8006 YZ= 0.0149 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2400 YY= -6.3934 ZZ= 2.1533 XY= 0.5410 XZ= 1.8006 YZ= 0.0149 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0697 YYY= -58.4218 ZZZ= 8.5737 XYY= -0.0690 XXY= -24.4647 XXZ= 6.1536 XZZ= -4.2847 YZZ= -13.6053 YYZ= 2.2024 XYZ= 1.7429 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -707.0556 YYYY= -296.5781 ZZZZ= -127.4974 XXXY= -6.5506 XXXZ= -4.4546 YYYX= 1.6213 YYYZ= -0.3190 ZZZX= 4.7503 ZZZY= 1.6176 XXYY= -195.9977 XXZZ= -144.9379 YYZZ= -74.0412 XXYZ= 2.1986 YYXZ= 3.9948 ZZXY= -0.8526 N-N= 3.218070806092D+02 E-N=-1.453985429586D+03 KE= 3.452281905190D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 109.417 -1.992 90.614 -5.833 2.236 77.989 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002367865 -0.001444395 -0.000498563 2 6 0.000976049 0.001792972 0.000541064 3 6 -0.004969907 0.001916371 0.003693366 4 1 0.000857442 -0.000215545 -0.000381715 5 1 -0.000686294 0.001091231 0.000590441 6 6 0.004435371 -0.004391507 -0.003549093 7 8 0.003389755 0.001031642 -0.001715060 8 1 -0.006862008 -0.000059115 0.001935503 9 6 0.000374103 0.000315325 0.000198143 10 1 0.000018403 -0.000118247 -0.000027580 11 1 -0.000349361 0.000001712 -0.000118746 12 1 0.000599448 0.000453560 0.000142052 13 6 0.000253790 -0.000138765 -0.000229439 14 1 -0.000007380 -0.000057445 -0.000179386 15 1 -0.000117248 -0.000055510 -0.000109043 16 1 0.000148332 -0.000001178 0.000006571 17 1 -0.000428362 -0.000121105 -0.000298513 ------------------------------------------------------------------- Cartesian Forces: Max 0.006862008 RMS 0.001861714 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 40 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10000 NET REACTION COORDINATE UP TO THIS POINT = 0.10000 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.295143 1.539700 -0.454329 2 6 0 1.288761 0.264933 -0.334593 3 6 0 0.184210 -0.456667 -0.813263 4 1 0 -0.315847 -0.068881 -1.691278 5 1 0 0.205718 -1.536087 -0.713412 6 6 0 -1.075843 0.363758 0.396977 7 8 0 -0.991847 1.651704 0.172938 8 1 0 0.196983 1.822413 -0.233131 9 6 0 -2.348092 -0.338305 -0.022491 10 1 0 -2.617447 -0.055368 -1.038607 11 1 0 -2.234760 -1.418592 0.045036 12 1 0 -3.158353 -0.035698 0.644391 13 6 0 2.358470 -0.344139 0.507636 14 1 0 2.295035 0.076434 1.513404 15 1 0 2.285321 -1.426100 0.552011 16 1 0 3.328171 -0.058947 0.100232 17 1 0 -0.695623 0.019845 1.368480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.280394 0.000000 3 C 2.312679 1.403518 0.000000 4 H 2.590919 2.127626 1.082287 0.000000 5 H 3.273292 2.135453 1.084242 1.838735 0.000000 6 C 2.780132 2.477158 1.930159 2.263974 2.546522 7 O 2.374096 2.716964 2.607859 2.625393 3.518777 8 H 1.155340 1.904735 2.351791 2.442576 3.392679 9 C 4.121474 3.699730 2.655538 2.643380 2.904134 10 H 4.265440 3.982045 2.839208 2.392389 3.204456 11 H 4.632610 3.923465 2.741058 2.918688 2.558316 12 H 4.850020 4.563508 3.670790 3.679170 3.925783 13 C 2.367465 1.491508 2.546535 3.473177 2.747006 14 H 2.648189 2.112632 3.186402 4.136158 3.453141 15 H 3.284683 2.153786 2.686716 3.693300 2.436830 16 H 2.645073 2.110252 3.298051 4.060600 3.548757 17 H 3.097699 2.626462 2.400244 3.084513 2.750929 6 7 8 9 10 6 C 0.000000 7 O 1.309982 0.000000 8 H 2.035877 1.267813 0.000000 9 C 1.512437 2.416139 3.345217 0.000000 10 H 2.147815 2.650379 3.477911 1.088621 0.000000 11 H 2.154931 3.314802 4.061387 1.088312 1.783006 12 H 2.134860 2.786278 3.934578 1.092166 1.767894 13 C 3.508257 3.914081 3.148763 4.736327 5.218620 14 H 3.562553 3.883544 3.240470 4.908117 5.537383 15 H 3.811175 4.511807 3.940868 4.793941 5.333489 16 H 4.434194 4.646952 3.668103 5.684458 6.053704 17 H 1.098482 2.044513 2.571217 2.189458 3.081093 11 12 13 14 15 11 H 0.000000 12 H 1.767667 0.000000 13 C 4.739853 5.527130 0.000000 14 H 4.991017 5.523332 1.092005 0.000000 15 H 4.548430 5.619194 1.085338 1.783811 0.000000 16 H 5.726944 6.509350 1.089786 1.755777 1.777849 17 H 2.487880 2.567573 3.193903 2.994701 3.412243 16 17 16 H 0.000000 17 H 4.219665 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6533219 1.8028612 1.5085890 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.3174372092 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.295143 1.539700 -0.454329 2 C 2 1.9255 1.100 1.288761 0.264933 -0.334593 3 C 3 1.9255 1.100 0.184210 -0.456667 -0.813263 4 H 4 1.4430 1.100 -0.315847 -0.068881 -1.691278 5 H 5 1.4430 1.100 0.205718 -1.536087 -0.713412 6 C 6 1.9255 1.100 -1.075843 0.363758 0.396977 7 O 7 1.7500 1.100 -0.991847 1.651704 0.172938 8 H 8 1.4430 1.100 0.196983 1.822413 -0.233131 9 C 9 1.9255 1.100 -2.348092 -0.338305 -0.022491 10 H 10 1.4430 1.100 -2.617447 -0.055368 -1.038607 11 H 11 1.4430 1.100 -2.234760 -1.418592 0.045036 12 H 12 1.4430 1.100 -3.158353 -0.035698 0.644391 13 C 13 1.9255 1.100 2.358470 -0.344139 0.507636 14 H 14 1.4430 1.100 2.295035 0.076434 1.513404 15 H 15 1.4430 1.100 2.285321 -1.426100 0.552011 16 H 16 1.4430 1.100 3.328171 -0.058947 0.100232 17 H 17 1.4430 1.100 -0.695623 0.019845 1.368480 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.85D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.005255 -0.000372 -0.000780 Rot= 1.000000 0.000654 0.000034 0.000522 Ang= 0.10 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5211372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1291. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1318 1142. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1291. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1228 624. Error on total polarization charges = 0.01174 SCF Done: E(RM062X) = -346.942672619 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.13737477D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64519 -19.60028 -10.64625 -10.62899 -10.54818 Alpha occ. eigenvalues -- -10.54568 -10.53347 -1.20256 -1.12739 -0.89377 Alpha occ. eigenvalues -- -0.84274 -0.80663 -0.67858 -0.65992 -0.60474 Alpha occ. eigenvalues -- -0.56713 -0.54609 -0.52970 -0.50119 -0.48926 Alpha occ. eigenvalues -- -0.48171 -0.46309 -0.45305 -0.44751 -0.41108 Alpha occ. eigenvalues -- -0.39748 -0.33665 -0.30525 Alpha virt. eigenvalues -- -0.01671 0.01530 0.03174 0.03542 0.03889 Alpha virt. eigenvalues -- 0.05970 0.06429 0.06938 0.07581 0.08077 Alpha virt. eigenvalues -- 0.09774 0.10376 0.10690 0.11386 0.12588 Alpha virt. eigenvalues -- 0.13213 0.13892 0.14856 0.15290 0.15407 Alpha virt. eigenvalues -- 0.16763 0.17590 0.18567 0.19879 0.20421 Alpha virt. eigenvalues -- 0.20734 0.21665 0.22116 0.22852 0.24536 Alpha virt. eigenvalues -- 0.25338 0.25616 0.25684 0.26002 0.26459 Alpha virt. eigenvalues -- 0.26781 0.27613 0.27858 0.28956 0.29103 Alpha virt. eigenvalues -- 0.29985 0.30327 0.30544 0.30918 0.31503 Alpha virt. eigenvalues -- 0.31837 0.32203 0.32831 0.33263 0.33874 Alpha virt. eigenvalues -- 0.34353 0.34864 0.36431 0.36584 0.37482 Alpha virt. eigenvalues -- 0.38056 0.38361 0.39286 0.40066 0.40117 Alpha virt. eigenvalues -- 0.40822 0.41233 0.41793 0.42165 0.42680 Alpha virt. eigenvalues -- 0.43052 0.43579 0.44165 0.45035 0.46292 Alpha virt. eigenvalues -- 0.47192 0.47857 0.48335 0.48929 0.50259 Alpha virt. eigenvalues -- 0.50348 0.50910 0.51721 0.52577 0.53389 Alpha virt. eigenvalues -- 0.54504 0.54817 0.56245 0.56530 0.57553 Alpha virt. eigenvalues -- 0.57790 0.58519 0.59142 0.60327 0.61030 Alpha virt. eigenvalues -- 0.61322 0.63131 0.63326 0.64352 0.65314 Alpha virt. eigenvalues -- 0.66670 0.67660 0.68169 0.68673 0.69728 Alpha virt. eigenvalues -- 0.70363 0.71761 0.72271 0.72654 0.73425 Alpha virt. eigenvalues -- 0.74159 0.74844 0.75493 0.76359 0.76557 Alpha virt. eigenvalues -- 0.77357 0.78194 0.78882 0.79549 0.80765 Alpha virt. eigenvalues -- 0.80878 0.83304 0.83727 0.84738 0.85082 Alpha virt. eigenvalues -- 0.87504 0.88442 0.90068 0.90221 0.93231 Alpha virt. eigenvalues -- 0.94473 0.96300 0.97348 0.98041 0.99182 Alpha virt. eigenvalues -- 1.00338 1.02327 1.03789 1.05169 1.06087 Alpha virt. eigenvalues -- 1.08305 1.09709 1.11788 1.13010 1.13548 Alpha virt. eigenvalues -- 1.15215 1.17590 1.18590 1.20689 1.21427 Alpha virt. eigenvalues -- 1.22765 1.23254 1.25342 1.26150 1.27221 Alpha virt. eigenvalues -- 1.27940 1.29107 1.31642 1.32592 1.33923 Alpha virt. eigenvalues -- 1.35120 1.35549 1.37594 1.38901 1.39731 Alpha virt. eigenvalues -- 1.41247 1.42245 1.43419 1.45210 1.45961 Alpha virt. eigenvalues -- 1.48052 1.49605 1.50641 1.52272 1.55104 Alpha virt. eigenvalues -- 1.56007 1.57833 1.60885 1.61797 1.63253 Alpha virt. eigenvalues -- 1.63964 1.65783 1.66198 1.67815 1.68706 Alpha virt. eigenvalues -- 1.70072 1.71144 1.72410 1.72722 1.75551 Alpha virt. eigenvalues -- 1.76703 1.79127 1.82931 1.86300 1.90833 Alpha virt. eigenvalues -- 1.90981 1.92491 1.94298 1.96191 1.98299 Alpha virt. eigenvalues -- 2.00887 2.02866 2.10671 2.11368 2.14631 Alpha virt. eigenvalues -- 2.16072 2.17132 2.23693 2.24084 2.26797 Alpha virt. eigenvalues -- 2.31563 2.32532 2.34131 2.37464 2.38030 Alpha virt. eigenvalues -- 2.41278 2.45528 2.49089 2.51478 2.55795 Alpha virt. eigenvalues -- 2.59511 2.64326 2.65447 2.69206 2.71962 Alpha virt. eigenvalues -- 2.77566 2.78953 2.80207 2.81951 2.84076 Alpha virt. eigenvalues -- 2.85288 2.86014 2.87737 2.88977 2.89309 Alpha virt. eigenvalues -- 2.91363 2.92791 2.94676 2.96024 2.99405 Alpha virt. eigenvalues -- 3.01550 3.02978 3.04528 3.05514 3.06716 Alpha virt. eigenvalues -- 3.07266 3.08111 3.11017 3.12018 3.12129 Alpha virt. eigenvalues -- 3.13428 3.15149 3.16238 3.18293 3.20393 Alpha virt. eigenvalues -- 3.21776 3.22568 3.23743 3.26313 3.28447 Alpha virt. eigenvalues -- 3.29610 3.31926 3.33079 3.34268 3.35279 Alpha virt. eigenvalues -- 3.37474 3.39173 3.40751 3.41369 3.42710 Alpha virt. eigenvalues -- 3.45206 3.45877 3.46886 3.49734 3.50058 Alpha virt. eigenvalues -- 3.51295 3.52681 3.54624 3.55169 3.57274 Alpha virt. eigenvalues -- 3.59095 3.60219 3.61150 3.63349 3.64740 Alpha virt. eigenvalues -- 3.66135 3.66404 3.69676 3.71387 3.73682 Alpha virt. eigenvalues -- 3.74643 3.76417 3.80532 3.80603 3.84000 Alpha virt. eigenvalues -- 3.87381 3.88405 3.90631 3.92219 3.94388 Alpha virt. eigenvalues -- 3.95836 3.97148 3.97433 3.99609 3.99874 Alpha virt. eigenvalues -- 4.01481 4.03586 4.04278 4.06884 4.08370 Alpha virt. eigenvalues -- 4.09271 4.10451 4.11144 4.12420 4.13942 Alpha virt. eigenvalues -- 4.14618 4.16538 4.17547 4.18883 4.20128 Alpha virt. eigenvalues -- 4.20807 4.22761 4.26285 4.28759 4.33007 Alpha virt. eigenvalues -- 4.34650 4.35122 4.35620 4.36901 4.38507 Alpha virt. eigenvalues -- 4.41052 4.43152 4.47414 4.47853 4.50478 Alpha virt. eigenvalues -- 4.53740 4.56821 4.60487 4.65147 4.69176 Alpha virt. eigenvalues -- 4.69664 4.69893 4.71627 4.74216 4.75600 Alpha virt. eigenvalues -- 4.77032 4.78280 4.83098 4.84520 4.86631 Alpha virt. eigenvalues -- 4.91283 4.93283 4.97745 5.00255 5.06790 Alpha virt. eigenvalues -- 5.07265 5.09171 5.12866 5.15072 5.18439 Alpha virt. eigenvalues -- 5.19514 5.22185 5.24895 5.27669 5.29876 Alpha virt. eigenvalues -- 5.32432 5.35705 5.37230 5.39948 5.40809 Alpha virt. eigenvalues -- 5.42797 5.46070 5.49368 5.50371 5.54052 Alpha virt. eigenvalues -- 5.55577 5.59391 5.61786 5.62779 5.66051 Alpha virt. eigenvalues -- 5.67108 5.68403 5.70590 5.75404 5.76382 Alpha virt. eigenvalues -- 5.88225 6.04024 6.10599 6.22525 6.25246 Alpha virt. eigenvalues -- 6.34827 6.39882 6.47752 6.72210 6.79513 Alpha virt. eigenvalues -- 6.82565 6.93362 6.97951 7.02294 7.08268 Alpha virt. eigenvalues -- 7.14896 7.31108 7.36138 7.69053 7.85829 Alpha virt. eigenvalues -- 23.35504 23.55240 23.74085 23.88456 23.92282 Alpha virt. eigenvalues -- 44.56975 44.74608 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.898760 -0.229920 0.039849 0.003490 -0.004009 -0.009605 2 C -0.229920 6.009224 -0.677045 -0.043559 0.005616 0.068793 3 C 0.039849 -0.677045 7.268323 0.232383 0.374280 -0.130393 4 H 0.003490 -0.043559 0.232383 0.316481 0.007006 0.017896 5 H -0.004009 0.005616 0.374280 0.007006 0.382589 0.012346 6 C -0.009605 0.068793 -0.130393 0.017896 0.012346 5.683442 7 O -0.120406 0.035110 -0.001531 0.002205 -0.001321 -0.212057 8 H 0.088927 0.063181 -0.097462 0.009341 -0.002444 0.072630 9 C 0.005214 -0.038888 0.092374 -0.027446 -0.002297 -0.292707 10 H 0.000578 -0.010827 0.007317 -0.003625 -0.002608 -0.057067 11 H -0.000480 0.017322 -0.033427 -0.012580 -0.000803 -0.021280 12 H 0.000010 0.002320 -0.008363 -0.000508 -0.001165 -0.028570 13 C 0.023776 0.074238 -0.193251 0.019847 -0.028139 0.020598 14 H 0.003702 -0.035688 0.008170 0.000190 -0.002444 -0.016736 15 H 0.006011 -0.052601 -0.013053 -0.000024 -0.005128 0.001751 16 H -0.008659 -0.058783 0.005111 0.002441 -0.001668 0.000457 17 H -0.006567 0.042932 -0.011612 0.000527 -0.002837 0.338248 7 8 9 10 11 12 1 O -0.120406 0.088927 0.005214 0.000578 -0.000480 0.000010 2 C 0.035110 0.063181 -0.038888 -0.010827 0.017322 0.002320 3 C -0.001531 -0.097462 0.092374 0.007317 -0.033427 -0.008363 4 H 0.002205 0.009341 -0.027446 -0.003625 -0.012580 -0.000508 5 H -0.001321 -0.002444 -0.002297 -0.002608 -0.000803 -0.001165 6 C -0.212057 0.072630 -0.292707 -0.057067 -0.021280 -0.028570 7 O 9.017388 0.098404 0.017506 0.001081 -0.005944 -0.008129 8 H 0.098404 0.398077 -0.017248 -0.000104 -0.000518 0.003103 9 C 0.017506 -0.017248 6.326092 0.427291 0.403043 0.375291 10 H 0.001081 -0.000104 0.427291 0.336001 0.020186 0.022456 11 H -0.005944 -0.000518 0.403043 0.020186 0.351676 0.021670 12 H -0.008129 0.003103 0.375291 0.022456 0.021670 0.308183 13 C 0.000328 -0.008774 -0.000223 0.000354 -0.000876 0.000543 14 H 0.004687 -0.004703 -0.001825 0.000033 0.000035 0.000001 15 H -0.001229 -0.001902 0.000677 -0.000007 0.000112 -0.000038 16 H -0.000169 0.003139 0.000005 0.000035 -0.000065 -0.000001 17 H -0.055410 0.002680 -0.091498 -0.005687 -0.006366 -0.000180 13 14 15 16 17 1 O 0.023776 0.003702 0.006011 -0.008659 -0.006567 2 C 0.074238 -0.035688 -0.052601 -0.058783 0.042932 3 C -0.193251 0.008170 -0.013053 0.005111 -0.011612 4 H 0.019847 0.000190 -0.000024 0.002441 0.000527 5 H -0.028139 -0.002444 -0.005128 -0.001668 -0.002837 6 C 0.020598 -0.016736 0.001751 0.000457 0.338248 7 O 0.000328 0.004687 -0.001229 -0.000169 -0.055410 8 H -0.008774 -0.004703 -0.001902 0.003139 0.002680 9 C -0.000223 -0.001825 0.000677 0.000005 -0.091498 10 H 0.000354 0.000033 -0.000007 0.000035 -0.005687 11 H -0.000876 0.000035 0.000112 -0.000065 -0.006366 12 H 0.000543 0.000001 -0.000038 -0.000001 -0.000180 13 C 5.936057 0.380042 0.424465 0.410045 -0.014637 14 H 0.380042 0.360365 0.013273 0.013417 0.004749 15 H 0.424465 0.013273 0.348543 0.026234 -0.001410 16 H 0.410045 0.013417 0.026234 0.327768 -0.000511 17 H -0.014637 0.004749 -0.001410 -0.000511 0.442963 Mulliken charges: 1 1 O -0.690671 2 C 0.828575 3 C -0.861668 4 H 0.475933 5 H 0.273026 6 C 0.552255 7 O -0.770515 8 H 0.393673 9 C -1.175360 10 H 0.264592 11 H 0.268296 12 H 0.313376 13 C -1.044391 14 H 0.272733 15 H 0.254325 16 H 0.281205 17 H 0.364617 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.296998 2 C 0.828575 3 C -0.112710 6 C 0.916872 7 O -0.770515 9 C -0.329096 13 C -0.236128 Electronic spatial extent (au): = 892.6288 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2004 Y= -5.0913 Z= 0.4315 Tot= 5.2486 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9869 YY= -51.6824 ZZ= -42.9187 XY= 0.5950 XZ= 1.7831 YZ= 0.0427 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2091 YY= -6.4864 ZZ= 2.2773 XY= 0.5950 XZ= 1.7831 YZ= 0.0427 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4853 YYY= -58.7263 ZZZ= 8.3344 XYY= 0.3503 XXY= -24.5548 XXZ= 6.0123 XZZ= -3.7867 YZZ= -13.7239 YYZ= 2.1253 XYZ= 1.8219 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -706.2375 YYYY= -296.6800 ZZZZ= -125.5820 XXXY= -7.6328 XXXZ= -4.8985 YYYX= 1.2029 YYYZ= 0.2190 ZZZX= 3.8194 ZZZY= 2.3006 XXYY= -195.7329 XXZZ= -144.2218 YYZZ= -73.6732 XXYZ= 2.3383 YYXZ= 3.6891 ZZXY= -1.0934 N-N= 3.223174372092D+02 E-N=-1.454988826937D+03 KE= 3.451991372694D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.387 -2.237 89.918 -5.757 1.727 77.696 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.005944506 -0.002980291 -0.001424240 2 6 0.002276852 0.003563840 0.001041279 3 6 -0.010466593 0.004198868 0.008043593 4 1 0.001831863 -0.000485999 -0.000828953 5 1 -0.001445443 0.002421154 0.001173443 6 6 0.009260591 -0.009304494 -0.007632982 7 8 0.007716770 0.002083479 -0.003824283 8 1 -0.016118261 0.000094538 0.004561240 9 6 0.000709879 0.000717107 0.000443066 10 1 0.000035305 -0.000231098 0.000003239 11 1 -0.000726304 0.000059938 -0.000216447 12 1 0.001025680 0.000881793 0.000326372 13 6 0.000673075 -0.000421522 -0.000426261 14 1 -0.000030510 -0.000159579 -0.000383182 15 1 -0.000207235 -0.000203172 -0.000179277 16 1 0.000405338 -0.000040015 0.000057174 17 1 -0.000885513 -0.000194545 -0.000733781 ------------------------------------------------------------------- Cartesian Forces: Max 0.016118261 RMS 0.004122725 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 40 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 0.19992 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.304674 1.534480 -0.456825 2 6 0 1.292861 0.271515 -0.332974 3 6 0 0.165629 -0.449072 -0.798122 4 1 0 -0.312721 -0.069610 -1.693111 5 1 0 0.203132 -1.531749 -0.711363 6 6 0 -1.058532 0.347930 0.382626 7 8 0 -0.977519 1.654831 0.165986 8 1 0 0.168231 1.822264 -0.224767 9 6 0 -2.347075 -0.337178 -0.021742 10 1 0 -2.617365 -0.055762 -1.038537 11 1 0 -2.236083 -1.418395 0.044669 12 1 0 -3.156686 -0.034142 0.645001 13 6 0 2.359743 -0.345100 0.506996 14 1 0 2.294979 0.076128 1.512707 15 1 0 2.284985 -1.426527 0.551737 16 1 0 3.328959 -0.059035 0.100351 17 1 0 -0.697213 0.019424 1.367369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.269078 0.000000 3 C 2.312658 1.416425 0.000000 4 H 2.591809 2.131721 1.083427 0.000000 5 H 3.268019 2.140666 1.086795 1.835152 0.000000 6 C 2.774405 2.459059 1.878283 2.244829 2.514319 7 O 2.368709 2.705023 2.581220 2.621429 3.509697 8 H 1.195063 1.918678 2.342586 2.442650 3.389307 9 C 4.126460 3.703580 2.632293 2.646443 2.899333 10 H 4.271961 3.986828 2.820912 2.395838 3.200122 11 H 4.637664 3.930885 2.723620 2.922057 2.556209 12 H 4.855752 4.565997 3.645895 3.681869 3.920577 13 C 2.361131 1.491308 2.555050 3.472525 2.746545 14 H 2.643208 2.109255 3.185891 4.135046 3.450737 15 H 3.278073 2.156471 2.696147 3.691699 2.437336 16 H 2.635804 2.107778 3.311501 4.059366 3.549445 17 H 3.103326 2.629660 2.377675 3.085822 2.745521 6 7 8 9 10 6 C 0.000000 7 O 1.327210 0.000000 8 H 2.011849 1.222073 0.000000 9 C 1.514341 2.424670 3.321321 0.000000 10 H 2.147703 2.658213 3.456696 1.089093 0.000000 11 H 2.149592 3.323164 4.044155 1.088926 1.781987 12 H 2.148737 2.798367 3.906125 1.091717 1.767946 13 C 3.490037 3.905551 3.167913 4.736429 5.219577 14 H 3.549225 3.874946 3.254361 4.906528 5.536909 15 H 3.788984 4.504165 3.954523 4.792863 5.333011 16 H 4.415357 4.635450 3.692586 5.684156 6.054407 17 H 1.099175 2.048524 2.556193 2.186055 3.079126 11 12 13 14 15 11 H 0.000000 12 H 1.767502 0.000000 13 C 4.742080 5.526909 0.000000 14 H 4.991920 5.521388 1.092283 0.000000 15 H 4.549422 5.617759 1.084930 1.783686 0.000000 16 H 5.728931 6.508521 1.089299 1.755600 1.778669 17 H 2.486962 2.563922 3.196576 2.996256 3.413142 16 17 16 H 0.000000 17 H 4.221558 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6836430 1.8093076 1.5120569 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.7463397679 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.304674 1.534480 -0.456825 2 C 2 1.9255 1.100 1.292861 0.271515 -0.332974 3 C 3 1.9255 1.100 0.165629 -0.449072 -0.798122 4 H 4 1.4430 1.100 -0.312721 -0.069610 -1.693111 5 H 5 1.4430 1.100 0.203132 -1.531749 -0.711363 6 C 6 1.9255 1.100 -1.058532 0.347930 0.382626 7 O 7 1.7500 1.100 -0.977519 1.654831 0.165986 8 H 8 1.4430 1.100 0.168231 1.822264 -0.224767 9 C 9 1.9255 1.100 -2.347075 -0.337178 -0.021742 10 H 10 1.4430 1.100 -2.617365 -0.055762 -1.038537 11 H 11 1.4430 1.100 -2.236083 -1.418395 0.044669 12 H 12 1.4430 1.100 -3.156686 -0.034142 0.645001 13 C 13 1.9255 1.100 2.359743 -0.345100 0.506996 14 H 14 1.4430 1.100 2.294979 0.076128 1.512707 15 H 15 1.4430 1.100 2.284985 -1.426527 0.551737 16 H 16 1.4430 1.100 3.328959 -0.059035 0.100351 17 H 17 1.4430 1.100 -0.697213 0.019424 1.367369 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.00D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.005695 -0.000421 -0.000884 Rot= 1.000000 0.000698 0.000032 0.000598 Ang= 0.11 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5187675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1315. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1315 1140. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1315. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1307 1027. Error on total polarization charges = 0.01175 SCF Done: E(RM062X) = -346.946450603 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.12644632D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64534 -19.59929 -10.64976 -10.62496 -10.55068 Alpha occ. eigenvalues -- -10.54633 -10.53226 -1.20457 -1.12316 -0.89400 Alpha occ. eigenvalues -- -0.84289 -0.80696 -0.67805 -0.65791 -0.60553 Alpha occ. eigenvalues -- -0.56788 -0.54676 -0.52814 -0.50175 -0.48762 Alpha occ. eigenvalues -- -0.48007 -0.46236 -0.45282 -0.44555 -0.41164 Alpha occ. eigenvalues -- -0.39689 -0.33725 -0.30913 Alpha virt. eigenvalues -- -0.01682 0.01524 0.03187 0.03560 0.03890 Alpha virt. eigenvalues -- 0.05952 0.06453 0.06972 0.07648 0.08077 Alpha virt. eigenvalues -- 0.09853 0.10448 0.10692 0.11797 0.12630 Alpha virt. eigenvalues -- 0.13243 0.13892 0.14927 0.15331 0.15614 Alpha virt. eigenvalues -- 0.16768 0.17617 0.18588 0.19848 0.20414 Alpha virt. eigenvalues -- 0.20843 0.21679 0.22152 0.22861 0.24513 Alpha virt. eigenvalues -- 0.25211 0.25683 0.25697 0.26043 0.26466 Alpha virt. eigenvalues -- 0.26755 0.27545 0.27796 0.28994 0.29088 Alpha virt. eigenvalues -- 0.29989 0.30368 0.30570 0.30935 0.31467 Alpha virt. eigenvalues -- 0.31834 0.32238 0.32875 0.33291 0.33909 Alpha virt. eigenvalues -- 0.34224 0.34871 0.36432 0.36610 0.37480 Alpha virt. eigenvalues -- 0.38056 0.38387 0.39240 0.40023 0.40157 Alpha virt. eigenvalues -- 0.40749 0.41282 0.41721 0.42147 0.42656 Alpha virt. eigenvalues -- 0.43129 0.43618 0.44185 0.44941 0.46320 Alpha virt. eigenvalues -- 0.47344 0.47769 0.48312 0.48608 0.50247 Alpha virt. eigenvalues -- 0.50463 0.50905 0.51627 0.52617 0.53376 Alpha virt. eigenvalues -- 0.54477 0.54873 0.56223 0.56426 0.57623 Alpha virt. eigenvalues -- 0.57737 0.58615 0.59178 0.60309 0.61077 Alpha virt. eigenvalues -- 0.61495 0.63197 0.63432 0.64295 0.65454 Alpha virt. eigenvalues -- 0.66648 0.67583 0.68130 0.68802 0.69669 Alpha virt. eigenvalues -- 0.70249 0.71768 0.72164 0.72729 0.73534 Alpha virt. eigenvalues -- 0.74109 0.74878 0.75476 0.76260 0.76501 Alpha virt. eigenvalues -- 0.77417 0.78287 0.79006 0.79491 0.80657 Alpha virt. eigenvalues -- 0.80839 0.83251 0.83909 0.84517 0.85344 Alpha virt. eigenvalues -- 0.87305 0.88365 0.90184 0.90338 0.93370 Alpha virt. eigenvalues -- 0.94808 0.96265 0.97602 0.98072 0.99283 Alpha virt. eigenvalues -- 1.00497 1.02421 1.03812 1.05297 1.06106 Alpha virt. eigenvalues -- 1.08372 1.09787 1.12017 1.13277 1.13778 Alpha virt. eigenvalues -- 1.15379 1.17733 1.18716 1.21072 1.21188 Alpha virt. eigenvalues -- 1.22671 1.23559 1.25349 1.26181 1.27354 Alpha virt. eigenvalues -- 1.28057 1.29117 1.31637 1.32583 1.34079 Alpha virt. eigenvalues -- 1.35038 1.35761 1.37706 1.39075 1.39941 Alpha virt. eigenvalues -- 1.41163 1.42398 1.43578 1.45610 1.46328 Alpha virt. eigenvalues -- 1.47913 1.49472 1.50510 1.52502 1.55252 Alpha virt. eigenvalues -- 1.56260 1.58181 1.61337 1.61745 1.63657 Alpha virt. eigenvalues -- 1.63940 1.65714 1.66333 1.67768 1.68860 Alpha virt. eigenvalues -- 1.70233 1.70972 1.72459 1.73072 1.75775 Alpha virt. eigenvalues -- 1.76674 1.79295 1.82775 1.86563 1.90823 Alpha virt. eigenvalues -- 1.91096 1.92537 1.94862 1.96733 1.98544 Alpha virt. eigenvalues -- 2.01114 2.02802 2.10521 2.12522 2.14677 Alpha virt. eigenvalues -- 2.16071 2.17560 2.22810 2.24254 2.27210 Alpha virt. eigenvalues -- 2.31471 2.32268 2.34644 2.37489 2.38891 Alpha virt. eigenvalues -- 2.41237 2.46309 2.48861 2.51578 2.55956 Alpha virt. eigenvalues -- 2.60182 2.64265 2.66221 2.69831 2.70798 Alpha virt. eigenvalues -- 2.77498 2.79227 2.80432 2.81862 2.84662 Alpha virt. eigenvalues -- 2.85978 2.86157 2.87813 2.88651 2.89129 Alpha virt. eigenvalues -- 2.92008 2.93133 2.94874 2.96158 3.00060 Alpha virt. eigenvalues -- 3.01809 3.03257 3.05134 3.05702 3.06870 Alpha virt. eigenvalues -- 3.07816 3.08267 3.11070 3.11998 3.12486 Alpha virt. eigenvalues -- 3.14205 3.15773 3.17022 3.18334 3.20419 Alpha virt. eigenvalues -- 3.22434 3.22794 3.23670 3.26638 3.28670 Alpha virt. eigenvalues -- 3.29339 3.32209 3.32548 3.33661 3.35253 Alpha virt. eigenvalues -- 3.36629 3.39228 3.40541 3.41469 3.43079 Alpha virt. eigenvalues -- 3.45602 3.45763 3.47184 3.49928 3.50486 Alpha virt. eigenvalues -- 3.52027 3.52521 3.55395 3.55701 3.57521 Alpha virt. eigenvalues -- 3.58696 3.60725 3.61687 3.63341 3.64069 Alpha virt. eigenvalues -- 3.66074 3.66573 3.70232 3.71922 3.73820 Alpha virt. eigenvalues -- 3.75365 3.77107 3.80324 3.80937 3.84084 Alpha virt. eigenvalues -- 3.87624 3.88735 3.91181 3.92253 3.95043 Alpha virt. eigenvalues -- 3.96322 3.96503 3.97505 4.00339 4.00570 Alpha virt. eigenvalues -- 4.01895 4.03679 4.04068 4.06680 4.08562 Alpha virt. eigenvalues -- 4.09787 4.10616 4.11350 4.12380 4.13915 Alpha virt. eigenvalues -- 4.14985 4.17020 4.17960 4.19345 4.20564 Alpha virt. eigenvalues -- 4.20762 4.23340 4.26009 4.29359 4.32707 Alpha virt. eigenvalues -- 4.34617 4.34795 4.36100 4.37703 4.38598 Alpha virt. eigenvalues -- 4.40840 4.43673 4.47390 4.48485 4.50531 Alpha virt. eigenvalues -- 4.55232 4.59025 4.61157 4.65689 4.68968 Alpha virt. eigenvalues -- 4.69821 4.70717 4.71305 4.74511 4.75553 Alpha virt. eigenvalues -- 4.77320 4.78040 4.82842 4.83769 4.86378 Alpha virt. eigenvalues -- 4.90849 4.93722 4.98648 5.01036 5.06720 Alpha virt. eigenvalues -- 5.07528 5.09550 5.13221 5.15180 5.18516 Alpha virt. eigenvalues -- 5.19523 5.22103 5.24935 5.27614 5.30061 Alpha virt. eigenvalues -- 5.32494 5.35563 5.37461 5.39889 5.40641 Alpha virt. eigenvalues -- 5.42690 5.46139 5.49697 5.50557 5.53045 Alpha virt. eigenvalues -- 5.55277 5.58629 5.61946 5.62657 5.65712 Alpha virt. eigenvalues -- 5.67203 5.68300 5.70837 5.75245 5.75951 Alpha virt. eigenvalues -- 5.87433 6.04542 6.10757 6.20007 6.25466 Alpha virt. eigenvalues -- 6.33201 6.40125 6.48774 6.72193 6.79695 Alpha virt. eigenvalues -- 6.83048 6.93801 6.98392 7.02834 7.08052 Alpha virt. eigenvalues -- 7.15074 7.32018 7.36212 7.70268 7.86966 Alpha virt. eigenvalues -- 23.35876 23.52116 23.72846 23.87983 23.91471 Alpha virt. eigenvalues -- 44.57091 44.75098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.895413 -0.200756 0.030312 0.000598 -0.004050 -0.004003 2 C -0.200756 5.888578 -0.595293 -0.036891 0.014279 0.078748 3 C 0.030312 -0.595293 7.131932 0.237007 0.363294 -0.113778 4 H 0.000598 -0.036891 0.237007 0.319964 0.006213 0.017538 5 H -0.004050 0.014279 0.363294 0.006213 0.378802 0.016371 6 C -0.004003 0.078748 -0.113778 0.017538 0.016371 5.680922 7 O -0.123544 0.035976 -0.000185 0.003209 -0.002032 -0.227565 8 H 0.064751 0.055060 -0.083220 0.011739 -0.003309 0.070079 9 C 0.006247 -0.044672 0.104862 -0.029719 -0.005548 -0.292556 10 H 0.000490 -0.009777 0.005561 -0.003365 -0.003185 -0.057787 11 H -0.000526 0.016373 -0.031239 -0.012960 -0.000443 -0.022459 12 H -0.000006 0.002465 -0.008281 -0.000594 -0.001121 -0.031859 13 C 0.022374 0.063291 -0.182462 0.020164 -0.028663 0.016469 14 H 0.002897 -0.034880 0.005457 0.000078 -0.002488 -0.015703 15 H 0.005356 -0.051352 -0.011481 0.000001 -0.005290 0.001855 16 H -0.008883 -0.056214 0.004255 0.002183 -0.001628 -0.000232 17 H -0.007148 0.043087 -0.017717 0.001016 -0.002425 0.343688 7 8 9 10 11 12 1 O -0.123544 0.064751 0.006247 0.000490 -0.000526 -0.000006 2 C 0.035976 0.055060 -0.044672 -0.009777 0.016373 0.002465 3 C -0.000185 -0.083220 0.104862 0.005561 -0.031239 -0.008281 4 H 0.003209 0.011739 -0.029719 -0.003365 -0.012960 -0.000594 5 H -0.002032 -0.003309 -0.005548 -0.003185 -0.000443 -0.001121 6 C -0.227565 0.070079 -0.292556 -0.057787 -0.022459 -0.031859 7 O 9.009398 0.119259 0.022855 0.001845 -0.006050 -0.007946 8 H 0.119259 0.399815 -0.020805 -0.000213 -0.000315 0.003428 9 C 0.022855 -0.020805 6.331045 0.427106 0.401748 0.381435 10 H 0.001845 -0.000213 0.427106 0.336665 0.020020 0.022307 11 H -0.006050 -0.000315 0.401748 0.020020 0.351413 0.022715 12 H -0.007946 0.003428 0.381435 0.022307 0.022715 0.308203 13 C 0.000457 -0.006401 -0.001302 0.000428 -0.000709 0.000526 14 H 0.004468 -0.003426 -0.001699 0.000033 0.000047 -0.000003 15 H -0.001177 -0.001814 0.000561 -0.000006 0.000099 -0.000041 16 H -0.000127 0.002393 -0.000019 0.000033 -0.000057 -0.000003 17 H -0.054948 0.002255 -0.088334 -0.005271 -0.006136 -0.000932 13 14 15 16 17 1 O 0.022374 0.002897 0.005356 -0.008883 -0.007148 2 C 0.063291 -0.034880 -0.051352 -0.056214 0.043087 3 C -0.182462 0.005457 -0.011481 0.004255 -0.017717 4 H 0.020164 0.000078 0.000001 0.002183 0.001016 5 H -0.028663 -0.002488 -0.005290 -0.001628 -0.002425 6 C 0.016469 -0.015703 0.001855 -0.000232 0.343688 7 O 0.000457 0.004468 -0.001177 -0.000127 -0.054948 8 H -0.006401 -0.003426 -0.001814 0.002393 0.002255 9 C -0.001302 -0.001699 0.000561 -0.000019 -0.088334 10 H 0.000428 0.000033 -0.000006 0.000033 -0.005271 11 H -0.000709 0.000047 0.000099 -0.000057 -0.006136 12 H 0.000526 -0.000003 -0.000041 -0.000003 -0.000932 13 C 5.938804 0.380825 0.421729 0.410461 -0.013589 14 H 0.380825 0.358160 0.013328 0.014457 0.004482 15 H 0.421729 0.013328 0.347176 0.026341 -0.001280 16 H 0.410461 0.014457 0.026341 0.324713 -0.000252 17 H -0.013589 0.004482 -0.001280 -0.000252 0.441325 Mulliken charges: 1 1 O -0.679523 2 C 0.831977 3 C -0.839024 4 H 0.463820 5 H 0.281223 6 C 0.540274 7 O -0.773892 8 H 0.390725 9 C -1.191206 10 H 0.265116 11 H 0.268480 12 H 0.309707 13 C -1.042403 14 H 0.273970 15 H 0.255997 16 H 0.282579 17 H 0.362178 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.288798 2 C 0.831977 3 C -0.093981 6 C 0.902453 7 O -0.773892 9 C -0.347902 13 C -0.229857 Electronic spatial extent (au): = 890.5329 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4693 Y= -5.1562 Z= 0.3488 Tot= 5.3727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0836 YY= -51.7657 ZZ= -42.8372 XY= 0.5885 XZ= 1.7547 YZ= 0.0943 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1452 YY= -6.5369 ZZ= 2.3917 XY= 0.5885 XZ= 1.7547 YZ= 0.0943 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4793 YYY= -58.8815 ZZZ= 8.1825 XYY= 0.5491 XXY= -24.6002 XXZ= 5.9042 XZZ= -3.4167 YZZ= -13.8134 YYZ= 2.1110 XYZ= 1.9080 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -706.3880 YYYY= -296.5790 ZZZZ= -123.8955 XXXY= -8.8477 XXXZ= -5.3487 YYYX= 0.5194 YYYZ= 0.8457 ZZZX= 2.9600 ZZZY= 2.9939 XXYY= -195.5410 XXZZ= -143.6733 YYZZ= -73.3254 XXYZ= 2.5504 YYXZ= 3.4180 ZZXY= -1.3722 N-N= 3.227463397679D+02 E-N=-1.455840863738D+03 KE= 3.451807772282D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 104.130 -2.191 89.082 -5.280 1.157 77.273 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.010520686 -0.004380875 -0.002861380 2 6 0.003637141 0.005034076 0.001374685 3 6 -0.015362150 0.006460135 0.012397519 4 1 0.002736358 -0.000741106 -0.001269665 5 1 -0.002266459 0.003839146 0.001747672 6 6 0.013711646 -0.013643989 -0.011620073 7 8 0.012019619 0.002614731 -0.005933457 8 1 -0.026604555 0.000551105 0.007603691 9 6 0.000922476 0.001077192 0.000650404 10 1 0.000051491 -0.000328071 0.000081780 11 1 -0.001100617 0.000209206 -0.000289493 12 1 0.001326183 0.001278641 0.000542560 13 6 0.001219709 -0.000862902 -0.000498468 14 1 -0.000047256 -0.000315639 -0.000581822 15 1 -0.000253635 -0.000421491 -0.000200621 16 1 0.000729780 -0.000117912 0.000137939 17 1 -0.001240417 -0.000252249 -0.001281271 ------------------------------------------------------------------- Cartesian Forces: Max 0.026604555 RMS 0.006445477 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 40 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 0.29988 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.316327 1.529365 -0.460192 2 6 0 1.297266 0.277593 -0.331502 3 6 0 0.148129 -0.441710 -0.783805 4 1 0 -0.309632 -0.070416 -1.694639 5 1 0 0.200527 -1.527357 -0.709376 6 6 0 -1.042693 0.332463 0.369187 7 8 0 -0.963507 1.657777 0.159067 8 1 0 0.137617 1.822815 -0.215866 9 6 0 -2.346185 -0.335983 -0.020979 10 1 0 -2.617305 -0.056118 -1.038427 11 1 0 -2.237338 -1.418104 0.044356 12 1 0 -3.155260 -0.032709 0.645620 13 6 0 2.361178 -0.346224 0.506492 14 1 0 2.294927 0.075743 1.512052 15 1 0 2.284732 -1.427066 0.551551 16 1 0 3.329831 -0.059192 0.100525 17 1 0 -0.698611 0.019125 1.365934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.258514 0.000000 3 C 2.313989 1.429156 0.000000 4 H 2.593627 2.135738 1.084907 0.000000 5 H 3.263534 2.145569 1.089457 1.831306 0.000000 6 C 2.772258 2.443232 1.829425 2.226897 2.483511 7 O 2.365928 2.693819 2.555893 2.617334 3.500607 8 H 1.239018 1.935425 2.334681 2.443589 3.386910 9 C 4.133572 3.707780 2.610495 2.649379 2.894651 10 H 4.280370 3.991863 2.803773 2.399203 3.195778 11 H 4.644424 3.938284 2.707333 2.925135 2.554062 12 H 4.863947 4.569031 3.622557 3.684540 3.915520 13 C 2.354575 1.491070 2.563507 3.471927 2.746238 14 H 2.638261 2.105888 3.185507 4.133759 3.448359 15 H 3.271378 2.158873 2.705397 3.690067 2.438012 16 H 2.625284 2.105087 3.324392 4.058132 3.550210 17 H 3.110552 2.632797 2.355996 3.086492 2.739884 6 7 8 9 10 6 C 0.000000 7 O 1.344202 0.000000 8 H 1.989112 1.174856 0.000000 9 C 1.515962 2.432960 3.296613 0.000000 10 H 2.147505 2.665798 3.434616 1.089509 0.000000 11 H 2.144103 3.331193 4.026373 1.089542 1.780954 12 H 2.161644 2.810384 3.876618 1.091299 1.768037 13 C 3.473587 3.897468 3.189162 4.736834 5.220750 14 H 3.537196 3.866626 3.269855 4.905061 5.536457 15 H 3.768416 4.496817 3.969982 4.792039 5.332682 16 H 4.398243 4.624302 3.719178 5.684059 6.055217 17 H 1.100035 2.052287 2.540604 2.182688 3.077011 11 12 13 14 15 11 H 0.000000 12 H 1.767320 0.000000 13 C 4.744349 5.527092 0.000000 14 H 4.992708 5.519693 1.092519 0.000000 15 H 4.550433 5.616635 1.084479 1.783564 0.000000 16 H 5.730895 6.508013 1.088799 1.755461 1.779532 17 H 2.485935 2.560598 3.199130 2.997637 3.413945 16 17 16 H 0.000000 17 H 4.223238 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7119761 1.8142911 1.5145743 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.1308730856 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.316327 1.529365 -0.460192 2 C 2 1.9255 1.100 1.297266 0.277593 -0.331502 3 C 3 1.9255 1.100 0.148129 -0.441710 -0.783805 4 H 4 1.4430 1.100 -0.309632 -0.070416 -1.694639 5 H 5 1.4430 1.100 0.200527 -1.527357 -0.709376 6 C 6 1.9255 1.100 -1.042693 0.332463 0.369187 7 O 7 1.7500 1.100 -0.963507 1.657777 0.159067 8 H 8 1.4430 1.100 0.137617 1.822815 -0.215866 9 C 9 1.9255 1.100 -2.346185 -0.335983 -0.020979 10 H 10 1.4430 1.100 -2.617305 -0.056118 -1.038427 11 H 11 1.4430 1.100 -2.237338 -1.418104 0.044356 12 H 12 1.4430 1.100 -3.155260 -0.032709 0.645620 13 C 13 1.9255 1.100 2.361178 -0.346224 0.506492 14 H 14 1.4430 1.100 2.294927 0.075743 1.512052 15 H 15 1.4430 1.100 2.284732 -1.427066 0.551551 16 H 16 1.4430 1.100 3.329831 -0.059192 0.100525 17 H 17 1.4430 1.100 -0.698611 0.019125 1.365934 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.14D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.006056 -0.000484 -0.001005 Rot= 1.000000 0.000746 0.000035 0.000640 Ang= 0.11 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5227200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1313. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1318 891. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1313. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 1317 376. Error on total polarization charges = 0.01174 SCF Done: E(RM062X) = -346.951758328 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11279952D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64449 -19.59971 -10.65165 -10.62120 -10.55258 Alpha occ. eigenvalues -- -10.54642 -10.53133 -1.20583 -1.12105 -0.89394 Alpha occ. eigenvalues -- -0.84352 -0.80685 -0.67803 -0.65541 -0.60593 Alpha occ. eigenvalues -- -0.56822 -0.54740 -0.52696 -0.50258 -0.48735 Alpha occ. eigenvalues -- -0.47757 -0.46108 -0.45245 -0.44379 -0.41285 Alpha occ. eigenvalues -- -0.39659 -0.33876 -0.31363 Alpha virt. eigenvalues -- -0.01585 0.01519 0.03198 0.03572 0.03891 Alpha virt. eigenvalues -- 0.05931 0.06477 0.06993 0.07701 0.08079 Alpha virt. eigenvalues -- 0.09899 0.10501 0.10695 0.12167 0.12714 Alpha virt. eigenvalues -- 0.13267 0.13892 0.14993 0.15332 0.15952 Alpha virt. eigenvalues -- 0.16784 0.17657 0.18611 0.19806 0.20415 Alpha virt. eigenvalues -- 0.20953 0.21703 0.22185 0.22873 0.24492 Alpha virt. eigenvalues -- 0.25089 0.25707 0.25757 0.26076 0.26485 Alpha virt. eigenvalues -- 0.26709 0.27490 0.27751 0.29023 0.29095 Alpha virt. eigenvalues -- 0.29985 0.30401 0.30604 0.30950 0.31406 Alpha virt. eigenvalues -- 0.31841 0.32299 0.32913 0.33314 0.33895 Alpha virt. eigenvalues -- 0.34151 0.34882 0.36435 0.36644 0.37483 Alpha virt. eigenvalues -- 0.38066 0.38428 0.39191 0.39974 0.40203 Alpha virt. eigenvalues -- 0.40679 0.41302 0.41714 0.42136 0.42640 Alpha virt. eigenvalues -- 0.43237 0.43668 0.44202 0.44859 0.46333 Alpha virt. eigenvalues -- 0.47468 0.47690 0.48288 0.48369 0.50242 Alpha virt. eigenvalues -- 0.50570 0.50901 0.51523 0.52611 0.53454 Alpha virt. eigenvalues -- 0.54431 0.54920 0.55973 0.56534 0.57624 Alpha virt. eigenvalues -- 0.57762 0.58735 0.59229 0.60306 0.61112 Alpha virt. eigenvalues -- 0.61699 0.63196 0.63590 0.64254 0.65574 Alpha virt. eigenvalues -- 0.66634 0.67493 0.68097 0.68952 0.69623 Alpha virt. eigenvalues -- 0.70157 0.71707 0.72115 0.72797 0.73606 Alpha virt. eigenvalues -- 0.74056 0.74893 0.75501 0.76208 0.76474 Alpha virt. eigenvalues -- 0.77434 0.78294 0.79225 0.79482 0.80509 Alpha virt. eigenvalues -- 0.80889 0.83178 0.84125 0.84301 0.85626 Alpha virt. eigenvalues -- 0.87024 0.88363 0.90262 0.90502 0.93415 Alpha virt. eigenvalues -- 0.95152 0.96227 0.97821 0.98160 0.99465 Alpha virt. eigenvalues -- 1.00671 1.02507 1.03769 1.05415 1.06146 Alpha virt. eigenvalues -- 1.08465 1.09793 1.12207 1.13520 1.14006 Alpha virt. eigenvalues -- 1.15572 1.17874 1.18858 1.20889 1.21456 Alpha virt. eigenvalues -- 1.22600 1.23813 1.25314 1.26259 1.27443 Alpha virt. eigenvalues -- 1.28201 1.29121 1.31645 1.32554 1.34171 Alpha virt. eigenvalues -- 1.34871 1.36074 1.37831 1.39295 1.40139 Alpha virt. eigenvalues -- 1.41051 1.42577 1.43769 1.45987 1.46614 Alpha virt. eigenvalues -- 1.47818 1.49400 1.50357 1.52726 1.55390 Alpha virt. eigenvalues -- 1.56539 1.58515 1.61617 1.61804 1.63688 Alpha virt. eigenvalues -- 1.64363 1.65650 1.66479 1.67754 1.69002 Alpha virt. eigenvalues -- 1.70271 1.70756 1.72487 1.73353 1.75855 Alpha virt. eigenvalues -- 1.76823 1.79410 1.82602 1.86754 1.90669 Alpha virt. eigenvalues -- 1.91222 1.92614 1.95338 1.97469 1.98965 Alpha virt. eigenvalues -- 2.01313 2.02960 2.10226 2.13409 2.14910 Alpha virt. eigenvalues -- 2.16106 2.18088 2.22006 2.24395 2.27403 Alpha virt. eigenvalues -- 2.31132 2.31917 2.35421 2.37614 2.39883 Alpha virt. eigenvalues -- 2.41240 2.47100 2.48778 2.51823 2.55938 Alpha virt. eigenvalues -- 2.60586 2.64096 2.66862 2.69687 2.70469 Alpha virt. eigenvalues -- 2.77354 2.79359 2.80797 2.81760 2.85004 Alpha virt. eigenvalues -- 2.86284 2.86670 2.87857 2.88445 2.89093 Alpha virt. eigenvalues -- 2.92398 2.93600 2.95325 2.96254 3.00464 Alpha virt. eigenvalues -- 3.02109 3.03319 3.05644 3.05909 3.06999 Alpha virt. eigenvalues -- 3.08116 3.08487 3.11005 3.11938 3.13027 Alpha virt. eigenvalues -- 3.14754 3.16295 3.17351 3.18470 3.20549 Alpha virt. eigenvalues -- 3.22698 3.23271 3.23940 3.26775 3.28602 Alpha virt. eigenvalues -- 3.29419 3.31770 3.32547 3.33224 3.35323 Alpha virt. eigenvalues -- 3.36342 3.39174 3.39981 3.41879 3.43536 Alpha virt. eigenvalues -- 3.45553 3.46093 3.47355 3.49749 3.50889 Alpha virt. eigenvalues -- 3.52510 3.52700 3.55742 3.56251 3.57751 Alpha virt. eigenvalues -- 3.58092 3.60997 3.62150 3.62804 3.63898 Alpha virt. eigenvalues -- 3.66142 3.66715 3.70768 3.72506 3.74038 Alpha virt. eigenvalues -- 3.76527 3.77789 3.80232 3.81376 3.84267 Alpha virt. eigenvalues -- 3.87792 3.88947 3.91437 3.92475 3.95342 Alpha virt. eigenvalues -- 3.96020 3.96628 3.97585 4.00631 4.01120 Alpha virt. eigenvalues -- 4.02699 4.03414 4.04092 4.06511 4.08662 Alpha virt. eigenvalues -- 4.10203 4.10942 4.11576 4.12381 4.13816 Alpha virt. eigenvalues -- 4.15336 4.17282 4.18356 4.19708 4.20567 Alpha virt. eigenvalues -- 4.21006 4.24116 4.26111 4.29760 4.32453 Alpha virt. eigenvalues -- 4.34407 4.34843 4.36481 4.38378 4.38779 Alpha virt. eigenvalues -- 4.40896 4.44391 4.47217 4.48954 4.50926 Alpha virt. eigenvalues -- 4.56193 4.60580 4.62331 4.66712 4.68583 Alpha virt. eigenvalues -- 4.69787 4.70969 4.71685 4.74762 4.75844 Alpha virt. eigenvalues -- 4.77482 4.78221 4.82329 4.83470 4.86248 Alpha virt. eigenvalues -- 4.90409 4.93901 4.99070 5.01848 5.06582 Alpha virt. eigenvalues -- 5.07724 5.10107 5.13542 5.15210 5.18563 Alpha virt. eigenvalues -- 5.19421 5.21740 5.24882 5.27587 5.30152 Alpha virt. eigenvalues -- 5.32564 5.35489 5.37626 5.39900 5.40436 Alpha virt. eigenvalues -- 5.42552 5.46034 5.49705 5.49954 5.51150 Alpha virt. eigenvalues -- 5.56325 5.57693 5.62162 5.63254 5.65436 Alpha virt. eigenvalues -- 5.67354 5.68406 5.71132 5.75002 5.75837 Alpha virt. eigenvalues -- 5.86198 6.05654 6.10357 6.17418 6.26522 Alpha virt. eigenvalues -- 6.32054 6.41830 6.48709 6.72015 6.79703 Alpha virt. eigenvalues -- 6.83522 6.94248 6.98822 7.03005 7.07756 Alpha virt. eigenvalues -- 7.15399 7.32661 7.35892 7.70736 7.87181 Alpha virt. eigenvalues -- 23.35258 23.50097 23.71360 23.87618 23.90906 Alpha virt. eigenvalues -- 44.56778 44.75204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.890805 -0.176602 0.024751 -0.002573 -0.004289 0.002809 2 C -0.176602 5.809060 -0.542551 -0.030543 0.021038 0.091607 3 C 0.024751 -0.542551 7.032400 0.244095 0.354022 -0.105135 4 H -0.002573 -0.030543 0.244095 0.323428 0.005252 0.015093 5 H -0.004289 0.021038 0.354022 0.005252 0.376639 0.020204 6 C 0.002809 0.091607 -0.105135 0.015093 0.020204 5.669539 7 O -0.120522 0.036241 0.001345 0.004270 -0.002603 -0.235688 8 H 0.038819 0.047458 -0.069637 0.014332 -0.003940 0.063850 9 C 0.007050 -0.050046 0.115857 -0.032292 -0.008573 -0.287152 10 H 0.000404 -0.008686 0.003494 -0.002993 -0.003759 -0.058691 11 H -0.000552 0.015432 -0.029012 -0.012961 -0.000133 -0.024214 12 H -0.000016 0.002600 -0.008002 -0.000654 -0.001114 -0.033963 13 C 0.021209 0.048187 -0.174290 0.020630 -0.029119 0.011552 14 H 0.002038 -0.034638 0.003410 -0.000010 -0.002483 -0.014759 15 H 0.004593 -0.049627 -0.010294 -0.000039 -0.005619 0.001977 16 H -0.009169 -0.053490 0.003457 0.001915 -0.001534 -0.000736 17 H -0.007937 0.043636 -0.027768 0.001356 -0.002276 0.353529 7 8 9 10 11 12 1 O -0.120522 0.038819 0.007050 0.000404 -0.000552 -0.000016 2 C 0.036241 0.047458 -0.050046 -0.008686 0.015432 0.002600 3 C 0.001345 -0.069637 0.115857 0.003494 -0.029012 -0.008002 4 H 0.004270 0.014332 -0.032292 -0.002993 -0.012961 -0.000654 5 H -0.002603 -0.003940 -0.008573 -0.003759 -0.000133 -0.001114 6 C -0.235688 0.063850 -0.287152 -0.058691 -0.024214 -0.033963 7 O 8.991379 0.135869 0.027311 0.002704 -0.006048 -0.007865 8 H 0.135869 0.404814 -0.024027 -0.000320 -0.000132 0.003724 9 C 0.027311 -0.024027 6.333083 0.427035 0.400651 0.386220 10 H 0.002704 -0.000320 0.427035 0.337061 0.019881 0.022050 11 H -0.006048 -0.000132 0.400651 0.019881 0.350412 0.023744 12 H -0.007865 0.003724 0.386220 0.022050 0.023744 0.308396 13 C 0.000153 -0.003551 -0.002384 0.000501 -0.000541 0.000503 14 H 0.004189 -0.002324 -0.001545 0.000032 0.000057 -0.000005 15 H -0.001113 -0.001658 0.000426 -0.000003 0.000095 -0.000045 16 H -0.000050 0.001779 -0.000037 0.000030 -0.000050 -0.000005 17 H -0.055495 0.002883 -0.085074 -0.004984 -0.005607 -0.001411 13 14 15 16 17 1 O 0.021209 0.002038 0.004593 -0.009169 -0.007937 2 C 0.048187 -0.034638 -0.049627 -0.053490 0.043636 3 C -0.174290 0.003410 -0.010294 0.003457 -0.027768 4 H 0.020630 -0.000010 -0.000039 0.001915 0.001356 5 H -0.029119 -0.002483 -0.005619 -0.001534 -0.002276 6 C 0.011552 -0.014759 0.001977 -0.000736 0.353529 7 O 0.000153 0.004189 -0.001113 -0.000050 -0.055495 8 H -0.003551 -0.002324 -0.001658 0.001779 0.002883 9 C -0.002384 -0.001545 0.000426 -0.000037 -0.085074 10 H 0.000501 0.000032 -0.000003 0.000030 -0.004984 11 H -0.000541 0.000057 0.000095 -0.000050 -0.005607 12 H 0.000503 -0.000005 -0.000045 -0.000005 -0.001411 13 C 5.948911 0.382361 0.419080 0.410434 -0.011954 14 H 0.382361 0.355995 0.013401 0.015399 0.004097 15 H 0.419080 0.013401 0.345934 0.026342 -0.001137 16 H 0.410434 0.015399 0.026342 0.321838 -0.000027 17 H -0.011954 0.004097 -0.001137 -0.000027 0.439537 Mulliken charges: 1 1 O -0.670818 2 C 0.830922 3 C -0.816141 4 H 0.451695 5 H 0.288287 6 C 0.530179 7 O -0.774076 8 H 0.392061 9 C -1.206503 10 H 0.266243 11 H 0.268979 12 H 0.305844 13 C -1.041681 14 H 0.274787 15 H 0.257687 16 H 0.283903 17 H 0.358632 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.670818 2 C 0.830922 3 C -0.076159 6 C 0.888812 7 O -0.382016 9 C -0.365437 13 C -0.225304 Electronic spatial extent (au): = 888.8907 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6255 Y= -5.1933 Z= 0.2966 Tot= 5.4498 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.2104 YY= -51.7979 ZZ= -42.7661 XY= 0.5169 XZ= 1.7191 YZ= 0.1710 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0477 YY= -6.5398 ZZ= 2.4921 XY= 0.5169 XZ= 1.7191 YZ= 0.1710 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7885 YYY= -58.8668 ZZZ= 8.1124 XYY= 0.5056 XXY= -24.5986 XXZ= 5.8343 XZZ= -3.1923 YZZ= -13.8716 YYZ= 2.1661 XYZ= 2.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -707.2964 YYYY= -296.1663 ZZZZ= -122.4126 XXXY= -10.1810 XXXZ= -5.8337 YYYX= -0.4783 YYYZ= 1.5900 ZZZX= 2.1571 ZZZY= 3.7132 XXYY= -195.3809 XXZZ= -143.2853 YYZZ= -72.9811 XXYZ= 2.8354 YYXZ= 3.1808 ZZXY= -1.6955 N-N= 3.231308730856D+02 E-N=-1.456617251497D+03 KE= 3.451775446864D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.152 -1.921 88.186 -4.501 0.568 76.746 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.015152442 -0.005266415 -0.004561097 2 6 0.004913314 0.005960614 0.001610292 3 6 -0.018981014 0.008388714 0.015734246 4 1 0.003574703 -0.001025740 -0.001396314 5 1 -0.003119828 0.005236688 0.002349336 6 6 0.016828231 -0.017049902 -0.014614767 7 8 0.014562457 0.002524500 -0.007401098 8 1 -0.035390821 0.001287943 0.010122758 9 6 0.001113692 0.001409919 0.000794101 10 1 0.000045597 -0.000405130 0.000147743 11 1 -0.001444623 0.000382923 -0.000346219 12 1 0.001619063 0.001642054 0.000754302 13 6 0.001782316 -0.001349662 -0.000496344 14 1 -0.000047083 -0.000516145 -0.000729627 15 1 -0.000255939 -0.000700305 -0.000176876 16 1 0.001078459 -0.000236677 0.000239916 17 1 -0.001430969 -0.000283379 -0.002030352 ------------------------------------------------------------------- Cartesian Forces: Max 0.035390821 RMS 0.008308807 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 40 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 0.39985 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.329725 1.524584 -0.464413 2 6 0 1.301887 0.283169 -0.330119 3 6 0 0.131343 -0.434277 -0.769818 4 1 0 -0.306448 -0.071311 -1.695865 5 1 0 0.197688 -1.522637 -0.707241 6 6 0 -1.027829 0.317206 0.356233 7 8 0 -0.950558 1.660095 0.152403 8 1 0 0.106006 1.824003 -0.206738 9 6 0 -2.345300 -0.334764 -0.020263 10 1 0 -2.617271 -0.056466 -1.038293 11 1 0 -2.238634 -1.417735 0.044056 12 1 0 -3.153841 -0.031253 0.646294 13 6 0 2.362803 -0.347533 0.506093 14 1 0 2.294891 0.075249 1.511416 15 1 0 2.284538 -1.427752 0.551430 16 1 0 3.330835 -0.059432 0.100758 17 1 0 -0.699834 0.018854 1.364067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.248968 0.000000 3 C 2.316578 1.441610 0.000000 4 H 2.596232 2.139547 1.086724 0.000000 5 H 3.259759 2.149980 1.092174 1.826985 0.000000 6 C 2.772956 2.428954 1.782244 2.209624 2.453138 7 O 2.366119 2.683703 2.531283 2.613186 3.491023 8 H 1.285899 1.954360 2.327558 2.445370 3.385100 9 C 4.142494 3.712119 2.589497 2.652162 2.889597 10 H 4.290436 3.997082 2.787418 2.402607 3.191120 11 H 4.652845 3.945678 2.691908 2.928058 2.551689 12 H 4.874081 4.572282 3.600033 3.687134 3.910119 13 C 2.348181 1.490831 2.571943 3.471285 2.746047 14 H 2.633632 2.102508 3.185057 4.132203 3.445858 15 H 3.264949 2.161015 2.714579 3.688289 2.438893 16 H 2.613994 2.102298 3.336939 4.056824 3.551118 17 H 3.119243 2.635720 2.334448 3.086433 2.733506 6 7 8 9 10 6 C 0.000000 7 O 1.360467 0.000000 8 H 1.967982 1.127908 0.000000 9 C 1.517414 2.440201 3.271689 0.000000 10 H 2.147245 2.672502 3.412313 1.089864 0.000000 11 H 2.138579 3.338250 4.008627 1.090110 1.779859 12 H 2.173819 2.821178 3.846588 1.090943 1.768157 13 C 3.458428 3.890248 3.211982 4.737452 5.222163 14 H 3.526111 3.858963 3.286550 4.903624 5.536036 15 H 3.748967 4.489975 3.986819 4.791332 5.332483 16 H 4.382359 4.614083 3.747185 5.684097 6.056187 17 H 1.101056 2.055400 2.524949 2.179214 3.074666 11 12 13 14 15 11 H 0.000000 12 H 1.767096 0.000000 13 C 4.746792 5.527482 0.000000 14 H 4.993495 5.518012 1.092718 0.000000 15 H 4.551550 5.615619 1.084000 1.783449 0.000000 16 H 5.732991 6.507644 1.088294 1.755357 1.780490 17 H 2.484778 2.557315 3.201579 2.998878 3.414604 16 17 16 H 0.000000 17 H 4.224733 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7395342 1.8179737 1.5162713 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.4917376307 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.329725 1.524584 -0.464413 2 C 2 1.9255 1.100 1.301887 0.283169 -0.330119 3 C 3 1.9255 1.100 0.131343 -0.434277 -0.769818 4 H 4 1.4430 1.100 -0.306448 -0.071311 -1.695865 5 H 5 1.4430 1.100 0.197688 -1.522637 -0.707241 6 C 6 1.9255 1.100 -1.027829 0.317206 0.356233 7 O 7 1.7500 1.100 -0.950558 1.660095 0.152403 8 H 8 1.4430 1.100 0.106006 1.824003 -0.206738 9 C 9 1.9255 1.100 -2.345300 -0.334764 -0.020263 10 H 10 1.4430 1.100 -2.617271 -0.056466 -1.038293 11 H 11 1.4430 1.100 -2.238634 -1.417735 0.044056 12 H 12 1.4430 1.100 -3.153841 -0.031253 0.646294 13 C 13 1.9255 1.100 2.362803 -0.347533 0.506093 14 H 14 1.4430 1.100 2.294891 0.075249 1.511416 15 H 15 1.4430 1.100 2.284538 -1.427752 0.551430 16 H 16 1.4430 1.100 3.330835 -0.059432 0.100758 17 H 17 1.4430 1.100 -0.699834 0.018854 1.364067 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.27D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.006238 -0.000600 -0.001099 Rot= 0.999999 0.000768 0.000036 0.000643 Ang= 0.11 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5203467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1290. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 928 478. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1290. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1312 846. Error on total polarization charges = 0.01172 SCF Done: E(RM062X) = -346.958087824 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.96354807D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 9.48D-02 8.36D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 6.10D-03 1.67D-02. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 1.44D-04 2.00D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 1.39D-06 1.39D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 8.96D-09 1.01D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 4.75D-11 5.39D-07. 38 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 2.22D-13 3.14D-08. 3 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 9.40D-16 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 329 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64310 -19.60085 -10.65226 -10.61776 -10.55394 Alpha occ. eigenvalues -- -10.54611 -10.53062 -1.20658 -1.12089 -0.89391 Alpha occ. eigenvalues -- -0.84450 -0.80647 -0.67872 -0.65265 -0.60606 Alpha occ. eigenvalues -- -0.56826 -0.54803 -0.52621 -0.50350 -0.48753 Alpha occ. eigenvalues -- -0.47510 -0.45950 -0.45190 -0.44232 -0.41458 Alpha occ. eigenvalues -- -0.39707 -0.34057 -0.31852 Alpha virt. eigenvalues -- -0.01415 0.01516 0.03207 0.03580 0.03892 Alpha virt. eigenvalues -- 0.05910 0.06499 0.07006 0.07739 0.08084 Alpha virt. eigenvalues -- 0.09929 0.10542 0.10699 0.12387 0.12892 Alpha virt. eigenvalues -- 0.13284 0.13891 0.15047 0.15330 0.16339 Alpha virt. eigenvalues -- 0.16841 0.17733 0.18638 0.19767 0.20421 Alpha virt. eigenvalues -- 0.21065 0.21747 0.22212 0.22894 0.24467 Alpha virt. eigenvalues -- 0.24973 0.25718 0.25823 0.26095 0.26516 Alpha virt. eigenvalues -- 0.26646 0.27459 0.27726 0.29038 0.29122 Alpha virt. eigenvalues -- 0.29976 0.30424 0.30645 0.30961 0.31325 Alpha virt. eigenvalues -- 0.31856 0.32379 0.32945 0.33334 0.33809 Alpha virt. eigenvalues -- 0.34162 0.34897 0.36440 0.36678 0.37475 Alpha virt. eigenvalues -- 0.38088 0.38489 0.39158 0.39914 0.40258 Alpha virt. eigenvalues -- 0.40630 0.41292 0.41778 0.42133 0.42632 Alpha virt. eigenvalues -- 0.43377 0.43724 0.44203 0.44812 0.46327 Alpha virt. eigenvalues -- 0.47508 0.47669 0.48112 0.48394 0.50249 Alpha virt. eigenvalues -- 0.50667 0.50898 0.51415 0.52575 0.53578 Alpha virt. eigenvalues -- 0.54376 0.54961 0.55740 0.56650 0.57590 Alpha virt. eigenvalues -- 0.57843 0.58874 0.59296 0.60323 0.61164 Alpha virt. eigenvalues -- 0.61900 0.63202 0.63738 0.64236 0.65688 Alpha virt. eigenvalues -- 0.66633 0.67385 0.68109 0.69061 0.69600 Alpha virt. eigenvalues -- 0.70094 0.71605 0.72121 0.72847 0.73641 Alpha virt. eigenvalues -- 0.74014 0.74883 0.75570 0.76212 0.76450 Alpha virt. eigenvalues -- 0.77412 0.78240 0.79455 0.79524 0.80420 Alpha virt. eigenvalues -- 0.80962 0.83120 0.83984 0.84421 0.85917 Alpha virt. eigenvalues -- 0.86768 0.88386 0.90291 0.90715 0.93422 Alpha virt. eigenvalues -- 0.95327 0.96370 0.97976 0.98294 0.99725 Alpha virt. eigenvalues -- 1.00850 1.02597 1.03681 1.05522 1.06210 Alpha virt. eigenvalues -- 1.08567 1.09735 1.12381 1.13683 1.14245 Alpha virt. eigenvalues -- 1.15802 1.18019 1.19008 1.20594 1.21770 Alpha virt. eigenvalues -- 1.22578 1.24028 1.25239 1.26386 1.27482 Alpha virt. eigenvalues -- 1.28368 1.29136 1.31681 1.32518 1.34234 Alpha virt. eigenvalues -- 1.34770 1.36331 1.37977 1.39546 1.40311 Alpha virt. eigenvalues -- 1.40938 1.42789 1.44006 1.46352 1.46783 Alpha virt. eigenvalues -- 1.47796 1.49398 1.50194 1.52949 1.55530 Alpha virt. eigenvalues -- 1.56833 1.58837 1.61503 1.62196 1.63700 Alpha virt. eigenvalues -- 1.64891 1.65595 1.66641 1.67784 1.69126 Alpha virt. eigenvalues -- 1.70011 1.70755 1.72507 1.73583 1.75811 Alpha virt. eigenvalues -- 1.77006 1.79461 1.82436 1.86900 1.90516 Alpha virt. eigenvalues -- 1.91203 1.92737 1.95764 1.98131 1.99644 Alpha virt. eigenvalues -- 2.01537 2.03330 2.09986 2.13654 2.15620 Alpha virt. eigenvalues -- 2.16146 2.18644 2.21345 2.24517 2.27325 Alpha virt. eigenvalues -- 2.30723 2.31805 2.36115 2.37823 2.41005 Alpha virt. eigenvalues -- 2.41321 2.47518 2.49147 2.52202 2.55762 Alpha virt. eigenvalues -- 2.60847 2.63874 2.67416 2.68944 2.70780 Alpha virt. eigenvalues -- 2.77155 2.79419 2.81115 2.81718 2.85162 Alpha virt. eigenvalues -- 2.86608 2.87065 2.87755 2.88545 2.89186 Alpha virt. eigenvalues -- 2.92583 2.93976 2.95792 2.96598 3.00672 Alpha virt. eigenvalues -- 3.02446 3.03186 3.06007 3.06124 3.07159 Alpha virt. eigenvalues -- 3.08186 3.08797 3.10937 3.11914 3.13727 Alpha virt. eigenvalues -- 3.15048 3.16846 3.17276 3.18649 3.20764 Alpha virt. eigenvalues -- 3.22854 3.23498 3.24713 3.26723 3.28533 Alpha virt. eigenvalues -- 3.29595 3.30977 3.32856 3.33248 3.35473 Alpha virt. eigenvalues -- 3.36368 3.38960 3.39640 3.42270 3.43858 Alpha virt. eigenvalues -- 3.45469 3.46452 3.47425 3.49582 3.50835 Alpha virt. eigenvalues -- 3.52874 3.53270 3.55801 3.56531 3.57271 Alpha virt. eigenvalues -- 3.58168 3.60889 3.62361 3.62499 3.63976 Alpha virt. eigenvalues -- 3.66420 3.66912 3.71272 3.72980 3.74472 Alpha virt. eigenvalues -- 3.78162 3.78356 3.80613 3.81908 3.84542 Alpha virt. eigenvalues -- 3.88000 3.89071 3.91344 3.93021 3.94997 Alpha virt. eigenvalues -- 3.96218 3.96749 3.97798 4.00736 4.01500 Alpha virt. eigenvalues -- 4.02684 4.03893 4.04371 4.06505 4.08824 Alpha virt. eigenvalues -- 4.10532 4.11400 4.11739 4.12572 4.13698 Alpha virt. eigenvalues -- 4.15745 4.17463 4.18770 4.19990 4.20772 Alpha virt. eigenvalues -- 4.21334 4.24488 4.26803 4.29810 4.32665 Alpha virt. eigenvalues -- 4.34188 4.35232 4.36761 4.38724 4.39415 Alpha virt. eigenvalues -- 4.41166 4.45234 4.47141 4.49255 4.51589 Alpha virt. eigenvalues -- 4.56825 4.61315 4.63368 4.67551 4.68353 Alpha virt. eigenvalues -- 4.70369 4.71210 4.72029 4.75132 4.76065 Alpha virt. eigenvalues -- 4.77869 4.79232 4.81726 4.83531 4.86332 Alpha virt. eigenvalues -- 4.90149 4.93951 4.99354 5.02471 5.06635 Alpha virt. eigenvalues -- 5.07603 5.10683 5.13840 5.15334 5.18543 Alpha virt. eigenvalues -- 5.19373 5.21261 5.24654 5.27596 5.30192 Alpha virt. eigenvalues -- 5.32681 5.35504 5.37747 5.39944 5.40108 Alpha virt. eigenvalues -- 5.42371 5.45659 5.47507 5.49585 5.51420 Alpha virt. eigenvalues -- 5.56215 5.58136 5.62463 5.63955 5.65310 Alpha virt. eigenvalues -- 5.67512 5.68590 5.71452 5.74492 5.76164 Alpha virt. eigenvalues -- 5.85023 6.06467 6.09162 6.15494 6.27634 Alpha virt. eigenvalues -- 6.32589 6.44328 6.47601 6.71708 6.79493 Alpha virt. eigenvalues -- 6.84022 6.94663 6.99159 7.02802 7.07384 Alpha virt. eigenvalues -- 7.15868 7.32861 7.35212 7.70522 7.86789 Alpha virt. eigenvalues -- 23.33619 23.49357 23.69705 23.87417 23.90515 Alpha virt. eigenvalues -- 44.56047 44.74995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.883888 -0.158125 0.022245 -0.005706 -0.004671 0.010714 2 C -0.158125 5.760952 -0.509341 -0.024847 0.026068 0.107440 3 C 0.022245 -0.509341 6.963646 0.253526 0.345469 -0.106577 4 H -0.005706 -0.024847 0.253526 0.327556 0.004080 0.010305 5 H -0.004671 0.026068 0.345469 0.004080 0.375798 0.023709 6 C 0.010714 0.107440 -0.106577 0.010305 0.023709 5.654862 7 O -0.112405 0.035926 0.002868 0.005194 -0.003135 -0.236898 8 H 0.014082 0.040651 -0.057178 0.016758 -0.004322 0.054405 9 C 0.007642 -0.054706 0.125244 -0.034967 -0.011294 -0.278405 10 H 0.000335 -0.007596 0.001133 -0.002574 -0.004330 -0.059273 11 H -0.000579 0.014659 -0.027268 -0.012692 0.000104 -0.025794 12 H -0.000022 0.002657 -0.007377 -0.000694 -0.001125 -0.035625 13 C 0.020598 0.028662 -0.167487 0.021278 -0.029339 0.005917 14 H 0.001057 -0.034630 0.002056 -0.000067 -0.002437 -0.013979 15 H 0.003796 -0.047725 -0.009446 -0.000128 -0.006037 0.002067 16 H -0.009330 -0.050783 0.002605 0.001631 -0.001409 -0.001038 17 H -0.008660 0.044327 -0.040025 0.001520 -0.002258 0.365615 7 8 9 10 11 12 1 O -0.112405 0.014082 0.007642 0.000335 -0.000579 -0.000022 2 C 0.035926 0.040651 -0.054706 -0.007596 0.014659 0.002657 3 C 0.002868 -0.057178 0.125244 0.001133 -0.027268 -0.007377 4 H 0.005194 0.016758 -0.034967 -0.002574 -0.012692 -0.000694 5 H -0.003135 -0.004322 -0.011294 -0.004330 0.000104 -0.001125 6 C -0.236898 0.054405 -0.278405 -0.059273 -0.025794 -0.035625 7 O 8.965071 0.146850 0.031594 0.003393 -0.005990 -0.007701 8 H 0.146850 0.416517 -0.027176 -0.000347 0.000031 0.003953 9 C 0.031594 -0.027176 6.334336 0.426567 0.399294 0.390204 10 H 0.003393 -0.000347 0.426567 0.337252 0.019802 0.021785 11 H -0.005990 0.000031 0.399294 0.019802 0.348924 0.024622 12 H -0.007701 0.003953 0.390204 0.021785 0.024622 0.308854 13 C -0.000695 -0.000640 -0.003379 0.000563 -0.000368 0.000476 14 H 0.003886 -0.001442 -0.001384 0.000031 0.000063 -0.000006 15 H -0.001040 -0.001464 0.000299 0.000000 0.000099 -0.000048 16 H 0.000032 0.001306 -0.000049 0.000026 -0.000042 -0.000007 17 H -0.057864 0.004772 -0.082481 -0.004747 -0.004869 -0.001617 13 14 15 16 17 1 O 0.020598 0.001057 0.003796 -0.009330 -0.008660 2 C 0.028662 -0.034630 -0.047725 -0.050783 0.044327 3 C -0.167487 0.002056 -0.009446 0.002605 -0.040025 4 H 0.021278 -0.000067 -0.000128 0.001631 0.001520 5 H -0.029339 -0.002437 -0.006037 -0.001409 -0.002258 6 C 0.005917 -0.013979 0.002067 -0.001038 0.365615 7 O -0.000695 0.003886 -0.001040 0.000032 -0.057864 8 H -0.000640 -0.001442 -0.001464 0.001306 0.004772 9 C -0.003379 -0.001384 0.000299 -0.000049 -0.082481 10 H 0.000563 0.000031 0.000000 0.000026 -0.004747 11 H -0.000368 0.000063 0.000099 -0.000042 -0.004869 12 H 0.000476 -0.000006 -0.000048 -0.000007 -0.001617 13 C 5.964956 0.384203 0.416704 0.410216 -0.010061 14 H 0.384203 0.354046 0.013452 0.016238 0.003674 15 H 0.416704 0.013452 0.344855 0.026289 -0.001014 16 H 0.410216 0.016238 0.026289 0.318998 0.000142 17 H -0.010061 0.003674 -0.001014 0.000142 0.439149 Mulliken charges: 1 1 O -0.664859 2 C 0.826411 3 C -0.794092 4 H 0.439828 5 H 0.295131 6 C 0.522556 7 O -0.769089 8 H 0.393245 9 C -1.221338 10 H 0.267980 11 H 0.270005 12 H 0.301673 13 C -1.041605 14 H 0.275239 15 H 0.259341 16 H 0.285176 17 H 0.354397 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.664859 2 C 0.826411 3 C -0.059133 6 C 0.876953 7 O -0.375844 9 C -0.381681 13 C -0.221847 APT charges: 1 1 O -0.617369 2 C 0.816002 3 C -1.055279 4 H 0.598032 5 H 0.467330 6 C 0.487473 7 O -0.872832 8 H 0.564922 9 C -2.180060 10 H 0.478355 11 H 0.369876 12 H 0.709949 13 C -1.793756 14 H 0.374973 15 H 0.373364 16 H 0.746987 17 H 0.532033 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.617369 2 C 0.816002 3 C 0.010083 6 C 1.019506 7 O -0.307910 9 C -0.621879 13 C -0.298432 Electronic spatial extent (au): = 887.6118 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6952 Y= -5.2089 Z= 0.2682 Tot= 5.4844 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3590 YY= -51.7886 ZZ= -42.7037 XY= 0.4023 XZ= 1.6819 YZ= 0.2638 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9248 YY= -6.5048 ZZ= 2.5801 XY= 0.4023 XZ= 1.6819 YZ= 0.2638 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5957 YYY= -58.7019 ZZZ= 8.1015 XYY= 0.2885 XXY= -24.5675 XXZ= 5.8013 XZZ= -3.0864 YZZ= -13.9028 YYZ= 2.2721 XYZ= 2.1058 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -708.7529 YYYY= -295.4289 ZZZZ= -121.0755 XXXY= -11.5734 XXXZ= -6.3420 YYYX= -1.7091 YYYZ= 2.4265 ZZZX= 1.4087 ZZZY= 4.4586 XXYY= -195.2656 XXZZ= -143.0385 YYZZ= -72.6291 XXYZ= 3.1717 YYXZ= 2.9827 ZZXY= -2.0493 N-N= 3.234917376307D+02 E-N=-1.457357471226D+03 KE= 3.451902044522D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.989 -1.527 87.303 -3.553 -0.006 76.159 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.018958525 -0.005297212 -0.006254112 2 6 0.005785026 0.006045364 0.001758852 3 6 -0.020683934 0.009761118 0.017629536 4 1 0.004273254 -0.001287608 -0.001171169 5 1 -0.003991613 0.006580618 0.003003075 6 6 0.018102899 -0.018876646 -0.016168276 7 8 0.013653102 0.001387976 -0.007570503 8 1 -0.039705949 0.002388050 0.011207446 9 6 0.001320248 0.001564099 0.000791723 10 1 0.000020462 -0.000461410 0.000195433 11 1 -0.001776697 0.000526080 -0.000399399 12 1 0.001973133 0.001991853 0.000964431 13 6 0.002292491 -0.001801774 -0.000452340 14 1 -0.000024537 -0.000748943 -0.000822279 15 1 -0.000223071 -0.001017392 -0.000129498 16 1 0.001444922 -0.000390196 0.000355463 17 1 -0.001418261 -0.000363978 -0.002938384 ------------------------------------------------------------------- Cartesian Forces: Max 0.039705949 RMS 0.009250091 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 40 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 0.49983 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.345429 1.520346 -0.469830 2 6 0 1.306740 0.288133 -0.328728 3 6 0 0.114927 -0.426302 -0.755630 4 1 0 -0.302891 -0.072368 -1.696670 5 1 0 0.194237 -1.517030 -0.704618 6 6 0 -1.013626 0.301925 0.343359 7 8 0 -0.940568 1.660884 0.146521 8 1 0 0.074304 1.826267 -0.197844 9 6 0 -2.344251 -0.333593 -0.019662 10 1 0 -2.617265 -0.056838 -1.038135 11 1 0 -2.240154 -1.417302 0.043721 12 1 0 -3.152125 -0.029567 0.647114 13 6 0 2.364741 -0.349122 0.505759 14 1 0 2.294888 0.074567 1.510754 15 1 0 2.284392 -1.428680 0.551356 16 1 0 3.332107 -0.059802 0.101079 17 1 0 -0.700882 0.018481 1.361454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.240868 0.000000 3 C 2.320615 1.453644 0.000000 4 H 2.599775 2.142927 1.088760 0.000000 5 H 3.256688 2.153502 1.094796 1.821634 0.000000 6 C 2.776863 2.415780 1.735432 2.192477 2.421939 7 O 2.371797 2.675949 2.506849 2.609242 3.480138 8 H 1.335411 1.975319 2.320957 2.448176 3.383613 9 C 4.153731 3.716423 2.568619 2.654759 2.883333 10 H 4.302722 4.002509 2.771495 2.406290 3.185582 11 H 4.663681 3.953187 2.677210 2.931006 2.548767 12 H 4.886490 4.575443 3.577530 3.689619 3.903571 13 C 2.342152 1.490580 2.580450 3.470381 2.745926 14 H 2.629536 2.098986 3.184273 4.130086 3.442933 15 H 3.259021 2.162821 2.723885 3.686086 2.440087 16 H 2.601863 2.099501 3.349406 4.055277 3.552308 17 H 3.129950 2.638176 2.312016 3.085250 2.725378 6 7 8 9 10 6 C 0.000000 7 O 1.375083 0.000000 8 H 1.949387 1.084391 0.000000 9 C 1.518628 2.444563 3.247484 0.000000 10 H 2.146833 2.676806 3.390680 1.090146 0.000000 11 H 2.133049 3.342862 3.991968 1.090541 1.778620 12 H 2.185253 2.828287 3.816794 1.090726 1.768300 13 C 3.444358 3.885131 3.236275 4.738240 5.223928 14 H 3.515788 3.853013 3.304354 4.902079 5.535643 15 H 3.730306 4.484380 4.005055 4.790575 5.332417 16 H 4.367487 4.606362 3.776227 5.684240 6.057462 17 H 1.102119 2.056939 2.510062 2.175339 3.071843 11 12 13 14 15 11 H 0.000000 12 H 1.766801 0.000000 13 C 4.749689 5.527921 0.000000 14 H 4.994443 5.516037 1.092889 0.000000 15 H 4.552948 5.614482 1.083504 1.783341 0.000000 16 H 5.735520 6.507253 1.087782 1.755295 1.781652 17 H 2.483395 2.553661 3.203965 3.000012 3.415025 16 17 16 H 0.000000 17 H 4.226071 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7681962 1.8199285 1.5169689 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.8271831668 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.345429 1.520346 -0.469830 2 C 2 1.9255 1.100 1.306740 0.288133 -0.328728 3 C 3 1.9255 1.100 0.114927 -0.426302 -0.755630 4 H 4 1.4430 1.100 -0.302891 -0.072368 -1.696670 5 H 5 1.4430 1.100 0.194237 -1.517030 -0.704618 6 C 6 1.9255 1.100 -1.013626 0.301925 0.343359 7 O 7 1.7500 1.100 -0.940568 1.660884 0.146521 8 H 8 1.4430 1.100 0.074304 1.826267 -0.197844 9 C 9 1.9255 1.100 -2.344251 -0.333593 -0.019662 10 H 10 1.4430 1.100 -2.617265 -0.056838 -1.038135 11 H 11 1.4430 1.100 -2.240154 -1.417302 0.043721 12 H 12 1.4430 1.100 -3.152125 -0.029567 0.647114 13 C 13 1.9255 1.100 2.364741 -0.349122 0.505759 14 H 14 1.4430 1.100 2.294888 0.074567 1.510754 15 H 15 1.4430 1.100 2.284392 -1.428680 0.551356 16 H 16 1.4430 1.100 3.332107 -0.059802 0.101079 17 H 17 1.4430 1.100 -0.700882 0.018481 1.361454 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.39D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.006226 -0.000913 -0.001176 Rot= 1.000000 0.000753 0.000033 0.000590 Ang= 0.11 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5219283. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1300. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1042 336. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1300. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1284 1011. Error on total polarization charges = 0.01169 SCF Done: E(RM062X) = -346.964706212 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.95592185D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64162 -19.60227 -10.65205 -10.61454 -10.55481 Alpha occ. eigenvalues -- -10.54560 -10.53001 -1.20678 -1.12247 -0.89423 Alpha occ. eigenvalues -- -0.84567 -0.80600 -0.67993 -0.64985 -0.60604 Alpha occ. eigenvalues -- -0.56818 -0.54878 -0.52586 -0.50441 -0.48786 Alpha occ. eigenvalues -- -0.47282 -0.45781 -0.45127 -0.44107 -0.41661 Alpha occ. eigenvalues -- -0.39870 -0.34214 -0.32350 Alpha virt. eigenvalues -- -0.01215 0.01513 0.03215 0.03585 0.03892 Alpha virt. eigenvalues -- 0.05887 0.06518 0.07015 0.07763 0.08090 Alpha virt. eigenvalues -- 0.09949 0.10575 0.10703 0.12475 0.13124 Alpha virt. eigenvalues -- 0.13299 0.13887 0.15086 0.15335 0.16585 Alpha virt. eigenvalues -- 0.17025 0.17904 0.18669 0.19748 0.20423 Alpha virt. eigenvalues -- 0.21173 0.21828 0.22228 0.22934 0.24428 Alpha virt. eigenvalues -- 0.24868 0.25726 0.25876 0.26094 0.26504 Alpha virt. eigenvalues -- 0.26642 0.27460 0.27737 0.29048 0.29157 Alpha virt. eigenvalues -- 0.29968 0.30443 0.30688 0.30967 0.31245 Alpha virt. eigenvalues -- 0.31874 0.32472 0.32972 0.33352 0.33718 Alpha virt. eigenvalues -- 0.34201 0.34918 0.36450 0.36703 0.37453 Alpha virt. eigenvalues -- 0.38104 0.38563 0.39128 0.39833 0.40325 Alpha virt. eigenvalues -- 0.40628 0.41279 0.41870 0.42139 0.42636 Alpha virt. eigenvalues -- 0.43527 0.43783 0.44184 0.44822 0.46298 Alpha virt. eigenvalues -- 0.47442 0.47723 0.48014 0.48470 0.50270 Alpha virt. eigenvalues -- 0.50752 0.50897 0.51302 0.52529 0.53701 Alpha virt. eigenvalues -- 0.54331 0.54994 0.55566 0.56763 0.57568 Alpha virt. eigenvalues -- 0.57931 0.59029 0.59371 0.60356 0.61242 Alpha virt. eigenvalues -- 0.62080 0.63233 0.63869 0.64244 0.65814 Alpha virt. eigenvalues -- 0.66642 0.67253 0.68160 0.69107 0.69610 Alpha virt. eigenvalues -- 0.70064 0.71508 0.72152 0.72876 0.73642 Alpha virt. eigenvalues -- 0.73993 0.74855 0.75662 0.76260 0.76422 Alpha virt. eigenvalues -- 0.77364 0.78160 0.79579 0.79604 0.80452 Alpha virt. eigenvalues -- 0.81051 0.83069 0.83740 0.84591 0.86180 Alpha virt. eigenvalues -- 0.86641 0.88408 0.90283 0.90940 0.93422 Alpha virt. eigenvalues -- 0.95295 0.96714 0.98108 0.98436 1.00039 Alpha virt. eigenvalues -- 1.01017 1.02701 1.03565 1.05620 1.06311 Alpha virt. eigenvalues -- 1.08662 1.09613 1.12559 1.13761 1.14485 Alpha virt. eigenvalues -- 1.16067 1.18169 1.19160 1.20288 1.22016 Alpha virt. eigenvalues -- 1.22635 1.24221 1.25139 1.26557 1.27486 Alpha virt. eigenvalues -- 1.28537 1.29179 1.31767 1.32493 1.34299 Alpha virt. eigenvalues -- 1.34757 1.36511 1.38150 1.39800 1.40422 Alpha virt. eigenvalues -- 1.40875 1.43035 1.44304 1.46596 1.46945 Alpha virt. eigenvalues -- 1.47821 1.49465 1.50062 1.53193 1.55663 Alpha virt. eigenvalues -- 1.57139 1.59162 1.61364 1.62537 1.63795 Alpha virt. eigenvalues -- 1.65386 1.65586 1.66827 1.67851 1.69207 Alpha virt. eigenvalues -- 1.69631 1.70848 1.72531 1.73773 1.75637 Alpha virt. eigenvalues -- 1.77064 1.79435 1.82306 1.87018 1.90384 Alpha virt. eigenvalues -- 1.91093 1.92868 1.96198 1.98552 2.00471 Alpha virt. eigenvalues -- 2.01851 2.03846 2.09897 2.13597 2.16014 Alpha virt. eigenvalues -- 2.16573 2.19082 2.20865 2.24702 2.27013 Alpha virt. eigenvalues -- 2.30385 2.32012 2.36658 2.38089 2.41416 Alpha virt. eigenvalues -- 2.42255 2.47476 2.49908 2.52680 2.55492 Alpha virt. eigenvalues -- 2.61060 2.63673 2.67829 2.68439 2.71001 Alpha virt. eigenvalues -- 2.76910 2.79505 2.81205 2.81803 2.85276 Alpha virt. eigenvalues -- 2.86766 2.87464 2.87699 2.88685 2.89445 Alpha virt. eigenvalues -- 2.92671 2.94284 2.95811 2.97398 3.00760 Alpha virt. eigenvalues -- 3.02649 3.02981 3.06110 3.06359 3.07299 Alpha virt. eigenvalues -- 3.08184 3.09094 3.11010 3.11953 3.14359 Alpha virt. eigenvalues -- 3.15481 3.16934 3.17408 3.18640 3.21090 Alpha virt. eigenvalues -- 3.22980 3.23823 3.25054 3.26995 3.28610 Alpha virt. eigenvalues -- 3.29660 3.30679 3.33211 3.33358 3.35531 Alpha virt. eigenvalues -- 3.36708 3.38566 3.39586 3.42580 3.43932 Alpha virt. eigenvalues -- 3.45431 3.46662 3.47486 3.49492 3.50662 Alpha virt. eigenvalues -- 3.53071 3.53503 3.55438 3.56855 3.57325 Alpha virt. eigenvalues -- 3.58533 3.60701 3.61713 3.62934 3.64300 Alpha virt. eigenvalues -- 3.66706 3.67343 3.71686 3.73339 3.75027 Alpha virt. eigenvalues -- 3.78444 3.80148 3.81715 3.82607 3.84833 Alpha virt. eigenvalues -- 3.88318 3.89096 3.91223 3.93801 3.94560 Alpha virt. eigenvalues -- 3.96548 3.96970 3.98188 4.00934 4.01631 Alpha virt. eigenvalues -- 4.02046 4.04564 4.05305 4.06632 4.09121 Alpha virt. eigenvalues -- 4.10799 4.11760 4.11949 4.13006 4.13665 Alpha virt. eigenvalues -- 4.16211 4.17633 4.19198 4.20306 4.21144 Alpha virt. eigenvalues -- 4.21934 4.24661 4.27728 4.29774 4.33106 Alpha virt. eigenvalues -- 4.33983 4.36029 4.37083 4.38974 4.40346 Alpha virt. eigenvalues -- 4.41660 4.46099 4.47246 4.49497 4.52446 Alpha virt. eigenvalues -- 4.57272 4.61869 4.64145 4.67154 4.68154 Alpha virt. eigenvalues -- 4.71474 4.72029 4.72158 4.75597 4.76081 Alpha virt. eigenvalues -- 4.78325 4.80215 4.82571 4.83758 4.86738 Alpha virt. eigenvalues -- 4.90336 4.94052 4.99786 5.02756 5.06924 Alpha virt. eigenvalues -- 5.07235 5.10976 5.13956 5.15801 5.18439 Alpha virt. eigenvalues -- 5.19551 5.20983 5.24245 5.27647 5.30239 Alpha virt. eigenvalues -- 5.32869 5.35614 5.37789 5.39631 5.39960 Alpha virt. eigenvalues -- 5.42162 5.44742 5.46073 5.49396 5.51640 Alpha virt. eigenvalues -- 5.55700 5.59445 5.62679 5.64629 5.65317 Alpha virt. eigenvalues -- 5.67652 5.68826 5.71661 5.74018 5.76682 Alpha virt. eigenvalues -- 5.84316 6.05725 6.07241 6.14774 6.27393 Alpha virt. eigenvalues -- 6.35404 6.45720 6.47104 6.71345 6.78991 Alpha virt. eigenvalues -- 6.84537 6.94981 6.99217 7.02326 7.06862 Alpha virt. eigenvalues -- 7.16202 7.32433 7.34637 7.69808 7.86167 Alpha virt. eigenvalues -- 23.31615 23.49451 23.68061 23.87390 23.90281 Alpha virt. eigenvalues -- 44.55145 44.74557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.875369 -0.145251 0.021542 -0.008644 -0.005133 0.019502 2 C -0.145251 5.735066 -0.488514 -0.019309 0.029623 0.125452 3 C 0.021542 -0.488514 6.921623 0.263952 0.336811 -0.117708 4 H -0.008644 -0.019309 0.263952 0.332580 0.002643 0.003044 5 H -0.005133 0.029623 0.336811 0.002643 0.376163 0.026808 6 C 0.019502 0.125452 -0.117708 0.003044 0.026808 5.640730 7 O -0.100866 0.035210 0.003752 0.005843 -0.003685 -0.232671 8 H -0.006869 0.035797 -0.047021 0.018799 -0.004492 0.042554 9 C 0.008021 -0.058377 0.132270 -0.037643 -0.013706 -0.266929 10 H 0.000311 -0.006599 -0.001283 -0.002068 -0.004928 -0.059250 11 H -0.000620 0.014086 -0.026241 -0.012276 0.000295 -0.026694 12 H -0.000029 0.002616 -0.006417 -0.000723 -0.001131 -0.037382 13 C 0.020345 0.005647 -0.160559 0.022192 -0.029268 -0.000359 14 H 0.000074 -0.034861 0.001321 -0.000097 -0.002370 -0.013416 15 H 0.003002 -0.045798 -0.008914 -0.000260 -0.006486 0.002121 16 H -0.009259 -0.048327 0.001647 0.001327 -0.001263 -0.001162 17 H -0.009080 0.045132 -0.053609 0.001473 -0.002351 0.377838 7 8 9 10 11 12 1 O -0.100866 -0.006869 0.008021 0.000311 -0.000620 -0.000029 2 C 0.035210 0.035797 -0.058377 -0.006599 0.014086 0.002616 3 C 0.003752 -0.047021 0.132270 -0.001283 -0.026241 -0.006417 4 H 0.005843 0.018799 -0.037643 -0.002068 -0.012276 -0.000723 5 H -0.003685 -0.004492 -0.013706 -0.004928 0.000295 -0.001131 6 C -0.232671 0.042554 -0.266929 -0.059250 -0.026694 -0.037382 7 O 8.930550 0.151932 0.036164 0.003609 -0.005941 -0.007216 8 H 0.151932 0.438807 -0.030330 -0.000274 0.000174 0.004097 9 C 0.036164 -0.030330 6.336358 0.425267 0.397537 0.393921 10 H 0.003609 -0.000274 0.425267 0.337231 0.019771 0.021581 11 H -0.005941 0.000174 0.397537 0.019771 0.347060 0.025232 12 H -0.007216 0.004097 0.393921 0.021581 0.025232 0.309604 13 C -0.001889 0.001889 -0.004215 0.000603 -0.000189 0.000445 14 H 0.003584 -0.000790 -0.001233 0.000029 0.000067 -0.000006 15 H -0.000954 -0.001272 0.000198 0.000001 0.000110 -0.000051 16 H 0.000093 0.000953 -0.000054 0.000022 -0.000034 -0.000009 17 H -0.062750 0.008035 -0.081104 -0.004438 -0.003995 -0.001614 13 14 15 16 17 1 O 0.020345 0.000074 0.003002 -0.009259 -0.009080 2 C 0.005647 -0.034861 -0.045798 -0.048327 0.045132 3 C -0.160559 0.001321 -0.008914 0.001647 -0.053609 4 H 0.022192 -0.000097 -0.000260 0.001327 0.001473 5 H -0.029268 -0.002370 -0.006486 -0.001263 -0.002351 6 C -0.000359 -0.013416 0.002121 -0.001162 0.377838 7 O -0.001889 0.003584 -0.000954 0.000093 -0.062750 8 H 0.001889 -0.000790 -0.001272 0.000953 0.008035 9 C -0.004215 -0.001233 0.000198 -0.000054 -0.081104 10 H 0.000603 0.000029 0.000001 0.000022 -0.004438 11 H -0.000189 0.000067 0.000110 -0.000034 -0.003995 12 H 0.000445 -0.000006 -0.000051 -0.000009 -0.001614 13 C 5.984450 0.386154 0.414721 0.410061 -0.008240 14 H 0.386154 0.352539 0.013447 0.016940 0.003260 15 H 0.414721 0.013447 0.343919 0.026225 -0.000951 16 H 0.410061 0.016940 0.026225 0.316123 0.000247 17 H -0.008240 0.003260 -0.000951 0.000247 0.441884 Mulliken charges: 1 1 O -0.662417 2 C 0.818405 3 C -0.772652 4 H 0.429168 5 H 0.302472 6 C 0.517524 7 O -0.754764 8 H 0.388012 9 C -1.236145 10 H 0.270415 11 H 0.271657 12 H 0.297079 13 C -1.041789 14 H 0.275359 15 H 0.260941 16 H 0.286471 17 H 0.350263 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.662417 2 C 0.818405 3 C -0.041011 6 C 0.867787 7 O -0.366751 9 C -0.396994 13 C -0.219018 Electronic spatial extent (au): = 886.7298 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7086 Y= -5.2079 Z= 0.2570 Tot= 5.4870 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5312 YY= -51.7440 ZZ= -42.6515 XY= 0.2633 XZ= 1.6521 YZ= 0.3657 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7777 YY= -6.4351 ZZ= 2.6574 XY= 0.2633 XZ= 1.6521 YZ= 0.3657 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0848 YYY= -58.3879 ZZZ= 8.1291 XYY= -0.0347 XXY= -24.5380 XXZ= 5.8077 XZZ= -3.0662 YZZ= -13.9146 YYZ= 2.4120 XYZ= 2.2215 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -710.7878 YYYY= -294.2944 ZZZZ= -119.8465 XXXY= -12.9861 XXXZ= -6.8160 YYYX= -3.0938 YYYZ= 3.3364 ZZZX= 0.7432 ZZZY= 5.2426 XXYY= -195.2654 XXZZ= -142.9456 YYZZ= -72.2618 XXYZ= 3.5496 YYXZ= 2.8455 ZZXY= -2.4208 N-N= 3.238271831668D+02 E-N=-1.458053836918D+03 KE= 3.452167201331D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 92.063 -1.076 86.485 -2.558 -0.548 75.560 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.020929278 -0.004695952 -0.007638722 2 6 0.006189214 0.005689662 0.001823818 3 6 -0.020093813 0.010300116 0.017729385 4 1 0.004760664 -0.001431594 -0.000645749 5 1 -0.004846595 0.007772539 0.003733140 6 6 0.017110838 -0.019058468 -0.015870394 7 8 0.009317794 -0.000343815 -0.006489646 8 1 -0.038326704 0.003751946 0.010529461 9 6 0.001467482 0.001358154 0.000634392 10 1 -0.000013571 -0.000488483 0.000214051 11 1 -0.002118545 0.000557153 -0.000456482 12 1 0.002449582 0.002329670 0.001152182 13 6 0.002658365 -0.002196294 -0.000379549 14 1 0.000026340 -0.001005916 -0.000858124 15 1 -0.000151854 -0.001357421 -0.000068362 16 1 0.001817233 -0.000571632 0.000474066 17 1 -0.001175707 -0.000609663 -0.003883467 ------------------------------------------------------------------- Cartesian Forces: Max 0.038326704 RMS 0.009106342 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 40 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 0.59979 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.362834 1.516554 -0.476457 2 6 0 1.311982 0.292913 -0.327270 3 6 0 0.098784 -0.417697 -0.741105 4 1 0 -0.298849 -0.073530 -1.697059 5 1 0 0.189973 -1.510327 -0.701270 6 6 0 -1.000075 0.286246 0.330517 7 8 0 -0.933972 1.660324 0.141401 8 1 0 0.043393 1.829711 -0.189426 9 6 0 -2.343097 -0.332653 -0.019191 10 1 0 -2.617286 -0.057242 -1.037964 11 1 0 -2.242029 -1.416899 0.043322 12 1 0 -3.149929 -0.027546 0.648111 13 6 0 2.367021 -0.351044 0.505465 14 1 0 2.294936 0.073641 1.510052 15 1 0 2.284303 -1.429923 0.551324 16 1 0 3.333735 -0.060346 0.101520 17 1 0 -0.701723 0.017816 1.358032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.233751 0.000000 3 C 2.325766 1.465631 0.000000 4 H 2.603733 2.146014 1.091060 0.000000 5 H 3.253944 2.156491 1.097152 1.815194 0.000000 6 C 2.783559 2.403817 1.688609 2.175367 2.389241 7 O 2.382800 2.670913 2.482654 2.605679 3.467906 8 H 1.386138 1.997516 2.314792 2.452022 3.382207 9 C 4.166843 3.721000 2.547778 2.657317 2.875515 10 H 4.316651 4.008346 2.755919 2.410358 3.178918 11 H 4.676575 3.961286 2.663294 2.934198 2.545149 12 H 4.900401 4.578506 3.554754 3.691964 3.895436 13 C 2.336768 1.490381 2.589069 3.469148 2.745848 14 H 2.626220 2.095240 3.183113 4.127341 3.439444 15 H 3.253792 2.164601 2.733399 3.683436 2.441654 16 H 2.589426 2.096697 3.361938 4.053483 3.553893 17 H 3.142286 2.640252 2.288419 3.082894 2.714971 6 7 8 9 10 6 C 0.000000 7 O 1.388605 0.000000 8 H 1.934283 1.045648 0.000000 9 C 1.519552 2.446094 3.224924 0.000000 10 H 2.146181 2.678522 3.370433 1.090380 0.000000 11 H 2.127354 3.345135 3.977160 1.090739 1.777263 12 H 2.195724 2.831276 3.787899 1.090579 1.768457 13 C 3.431339 3.882615 3.261567 4.739284 5.226070 14 H 3.506224 3.849236 3.322869 4.900511 5.535291 15 H 3.712295 4.480508 4.024376 4.789814 5.332510 16 H 4.353675 4.601698 3.805696 5.684641 6.059133 17 H 1.103112 2.057173 2.496556 2.171101 3.068520 11 12 13 14 15 11 H 0.000000 12 H 1.766453 0.000000 13 C 4.753206 5.528268 0.000000 14 H 4.995704 5.513596 1.093046 0.000000 15 H 4.554769 5.613102 1.083016 1.783249 0.000000 16 H 5.738708 6.506746 1.087296 1.755284 1.783079 17 H 2.481816 2.549462 3.206263 3.001032 3.415125 16 17 16 H 0.000000 17 H 4.227276 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7978085 1.8201848 1.5166361 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 324.1329779806 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.362834 1.516554 -0.476457 2 C 2 1.9255 1.100 1.311982 0.292913 -0.327270 3 C 3 1.9255 1.100 0.098784 -0.417697 -0.741105 4 H 4 1.4430 1.100 -0.298849 -0.073530 -1.697059 5 H 5 1.4430 1.100 0.189973 -1.510327 -0.701270 6 C 6 1.9255 1.100 -1.000075 0.286246 0.330517 7 O 7 1.7500 1.100 -0.933972 1.660324 0.141401 8 H 8 1.4430 1.100 0.043393 1.829711 -0.189426 9 C 9 1.9255 1.100 -2.343097 -0.332653 -0.019191 10 H 10 1.4430 1.100 -2.617286 -0.057242 -1.037964 11 H 11 1.4430 1.100 -2.242029 -1.416899 0.043322 12 H 12 1.4430 1.100 -3.149929 -0.027546 0.648111 13 C 13 1.9255 1.100 2.367021 -0.351044 0.505465 14 H 14 1.4430 1.100 2.294936 0.073641 1.510052 15 H 15 1.4430 1.100 2.284303 -1.429923 0.551324 16 H 16 1.4430 1.100 3.333735 -0.060346 0.101520 17 H 17 1.4430 1.100 -0.701723 0.017816 1.358032 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.47D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.006020 -0.001236 -0.001252 Rot= 1.000000 0.000732 0.000028 0.000504 Ang= 0.10 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5203467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1305. Iteration 1 A*A^-1 deviation from orthogonality is 1.46D-15 for 1219 635. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1305. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1233 618. Error on total polarization charges = 0.01166 SCF Done: E(RM062X) = -346.970859437 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.99660160D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64028 -19.60363 -10.65142 -10.61149 -10.55521 Alpha occ. eigenvalues -- -10.54503 -10.52946 -1.20681 -1.12505 -0.89506 Alpha occ. eigenvalues -- -0.84695 -0.80551 -0.68141 -0.64730 -0.60588 Alpha occ. eigenvalues -- -0.56811 -0.54981 -0.52581 -0.50526 -0.48828 Alpha occ. eigenvalues -- -0.47064 -0.45619 -0.45063 -0.43989 -0.41877 Alpha occ. eigenvalues -- -0.40149 -0.34330 -0.32820 Alpha virt. eigenvalues -- -0.01010 0.01509 0.03225 0.03587 0.03892 Alpha virt. eigenvalues -- 0.05863 0.06533 0.07020 0.07775 0.08096 Alpha virt. eigenvalues -- 0.09960 0.10603 0.10706 0.12513 0.13281 Alpha virt. eigenvalues -- 0.13353 0.13880 0.15106 0.15347 0.16649 Alpha virt. eigenvalues -- 0.17224 0.18194 0.18718 0.19766 0.20426 Alpha virt. eigenvalues -- 0.21260 0.21966 0.22232 0.23010 0.24369 Alpha virt. eigenvalues -- 0.24783 0.25731 0.25899 0.26056 0.26444 Alpha virt. eigenvalues -- 0.26717 0.27485 0.27821 0.29057 0.29193 Alpha virt. eigenvalues -- 0.29964 0.30467 0.30729 0.30958 0.31185 Alpha virt. eigenvalues -- 0.31894 0.32566 0.32996 0.33371 0.33650 Alpha virt. eigenvalues -- 0.34237 0.34947 0.36465 0.36703 0.37428 Alpha virt. eigenvalues -- 0.38106 0.38624 0.39096 0.39745 0.40401 Alpha virt. eigenvalues -- 0.40680 0.41281 0.41966 0.42160 0.42651 Alpha virt. eigenvalues -- 0.43663 0.43835 0.44169 0.44889 0.46246 Alpha virt. eigenvalues -- 0.47360 0.47776 0.47995 0.48560 0.50300 Alpha virt. eigenvalues -- 0.50814 0.50905 0.51183 0.52481 0.53790 Alpha virt. eigenvalues -- 0.54330 0.55026 0.55450 0.56866 0.57557 Alpha virt. eigenvalues -- 0.58013 0.59189 0.59451 0.60398 0.61341 Alpha virt. eigenvalues -- 0.62224 0.63301 0.63978 0.64290 0.65960 Alpha virt. eigenvalues -- 0.66656 0.67094 0.68231 0.69099 0.69644 Alpha virt. eigenvalues -- 0.70073 0.71435 0.72190 0.72884 0.73618 Alpha virt. eigenvalues -- 0.73980 0.74817 0.75744 0.76309 0.76431 Alpha virt. eigenvalues -- 0.77305 0.78089 0.79580 0.79693 0.80598 Alpha virt. eigenvalues -- 0.81155 0.82976 0.83548 0.84656 0.86334 Alpha virt. eigenvalues -- 0.86758 0.88415 0.90250 0.91182 0.93427 Alpha virt. eigenvalues -- 0.95188 0.97093 0.98248 0.98570 1.00359 Alpha virt. eigenvalues -- 1.01164 1.02834 1.03429 1.05716 1.06453 Alpha virt. eigenvalues -- 1.08745 1.09438 1.12748 1.13780 1.14696 Alpha virt. eigenvalues -- 1.16336 1.18314 1.19309 1.20011 1.22192 Alpha virt. eigenvalues -- 1.22757 1.24391 1.25031 1.26762 1.27468 Alpha virt. eigenvalues -- 1.28685 1.29256 1.31906 1.32483 1.34374 Alpha virt. eigenvalues -- 1.34818 1.36614 1.38340 1.39970 1.40453 Alpha virt. eigenvalues -- 1.40947 1.43288 1.44664 1.46582 1.47210 Alpha virt. eigenvalues -- 1.47871 1.49589 1.50007 1.53469 1.55758 Alpha virt. eigenvalues -- 1.57431 1.59480 1.61250 1.62772 1.63992 Alpha virt. eigenvalues -- 1.65422 1.66018 1.67041 1.67949 1.69143 Alpha virt. eigenvalues -- 1.69347 1.70929 1.72558 1.73886 1.75321 Alpha virt. eigenvalues -- 1.77024 1.79375 1.82275 1.87124 1.90271 Alpha virt. eigenvalues -- 1.90953 1.92975 1.96633 1.98822 2.01135 Alpha virt. eigenvalues -- 2.02285 2.04387 2.10025 2.13483 2.15941 Alpha virt. eigenvalues -- 2.17208 2.19169 2.20665 2.25024 2.26607 Alpha virt. eigenvalues -- 2.30126 2.32555 2.37108 2.38360 2.41565 Alpha virt. eigenvalues -- 2.43523 2.47282 2.50672 2.53222 2.55201 Alpha virt. eigenvalues -- 2.61260 2.63574 2.67693 2.68533 2.71177 Alpha virt. eigenvalues -- 2.76630 2.79636 2.81132 2.81908 2.85387 Alpha virt. eigenvalues -- 2.86796 2.87739 2.87842 2.88756 2.89789 Alpha virt. eigenvalues -- 2.92709 2.94531 2.95625 2.98153 3.00756 Alpha virt. eigenvalues -- 3.02178 3.03249 3.06066 3.06487 3.07076 Alpha virt. eigenvalues -- 3.08285 3.09287 3.11264 3.12094 3.14603 Alpha virt. eigenvalues -- 3.16000 3.16463 3.17904 3.18625 3.21648 Alpha virt. eigenvalues -- 3.22958 3.24225 3.24840 3.27769 3.28739 Alpha virt. eigenvalues -- 3.29636 3.30898 3.33409 3.33637 3.35514 Alpha virt. eigenvalues -- 3.37050 3.38164 3.39777 3.42751 3.43752 Alpha virt. eigenvalues -- 3.45401 3.46830 3.47481 3.49470 3.50519 Alpha virt. eigenvalues -- 3.52501 3.53840 3.55885 3.56759 3.58038 Alpha virt. eigenvalues -- 3.58864 3.60562 3.61051 3.63314 3.64644 Alpha virt. eigenvalues -- 3.66933 3.68076 3.72136 3.73642 3.75625 Alpha virt. eigenvalues -- 3.78549 3.81488 3.82988 3.83623 3.85201 Alpha virt. eigenvalues -- 3.88688 3.89114 3.91284 3.94048 3.94917 Alpha virt. eigenvalues -- 3.96620 3.97521 3.98698 4.01069 4.01373 Alpha virt. eigenvalues -- 4.01982 4.04912 4.06520 4.06856 4.09578 Alpha virt. eigenvalues -- 4.11004 4.11695 4.12360 4.13477 4.13867 Alpha virt. eigenvalues -- 4.16640 4.17812 4.19631 4.20701 4.21623 Alpha virt. eigenvalues -- 4.22713 4.24932 4.28482 4.29908 4.33362 Alpha virt. eigenvalues -- 4.33924 4.37071 4.37598 4.39218 4.41169 Alpha virt. eigenvalues -- 4.42602 4.46843 4.47522 4.49703 4.53334 Alpha virt. eigenvalues -- 4.57588 4.62364 4.65005 4.66682 4.67882 Alpha virt. eigenvalues -- 4.71747 4.72047 4.73305 4.75861 4.76403 Alpha virt. eigenvalues -- 4.78614 4.79807 4.84007 4.85274 4.87352 Alpha virt. eigenvalues -- 4.91501 4.94547 5.00265 5.02779 5.06648 Alpha virt. eigenvalues -- 5.07440 5.10960 5.13865 5.16333 5.18479 Alpha virt. eigenvalues -- 5.20040 5.21134 5.23774 5.27725 5.30309 Alpha virt. eigenvalues -- 5.33124 5.35791 5.37568 5.39250 5.39700 Alpha virt. eigenvalues -- 5.42037 5.43738 5.45419 5.49251 5.51684 Alpha virt. eigenvalues -- 5.55771 5.60774 5.62739 5.64939 5.65697 Alpha virt. eigenvalues -- 5.67744 5.69103 5.71434 5.74197 5.77245 Alpha virt. eigenvalues -- 5.84148 6.03326 6.04624 6.15104 6.26422 Alpha virt. eigenvalues -- 6.39188 6.44128 6.49750 6.71348 6.78207 Alpha virt. eigenvalues -- 6.85090 6.95208 6.98938 7.01774 7.06177 Alpha virt. eigenvalues -- 7.16295 7.31710 7.34485 7.68752 7.85753 Alpha virt. eigenvalues -- 23.29776 23.49806 23.66592 23.87475 23.90193 Alpha virt. eigenvalues -- 44.54279 44.74142 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.866064 -0.136348 0.021571 -0.011088 -0.005624 0.028382 2 C -0.136348 5.722481 -0.475747 -0.014161 0.031875 0.145072 3 C 0.021571 -0.475747 6.903795 0.275167 0.327924 -0.138272 4 H -0.011088 -0.014161 0.275167 0.338647 0.000879 -0.006624 5 H -0.005624 0.031875 0.327924 0.000879 0.377545 0.029489 6 C 0.028382 0.145072 -0.138272 -0.006624 0.029489 5.629955 7 O -0.087530 0.033976 0.003172 0.006193 -0.004248 -0.223373 8 H -0.023581 0.032786 -0.038789 0.020562 -0.004528 0.028524 9 C 0.008210 -0.060660 0.135664 -0.040289 -0.015891 -0.252121 10 H 0.000320 -0.005723 -0.003597 -0.001450 -0.005565 -0.058855 11 H -0.000671 0.013682 -0.025959 -0.011812 0.000466 -0.026787 12 H -0.000034 0.002477 -0.005207 -0.000723 -0.001124 -0.039297 13 C 0.020191 -0.018382 -0.152406 0.023191 -0.029076 -0.006913 14 H -0.000823 -0.035272 0.000961 -0.000115 -0.002284 -0.013012 15 H 0.002219 -0.043956 -0.008499 -0.000420 -0.006936 0.002127 16 H -0.009089 -0.046203 0.000715 0.001008 -0.001088 -0.001146 17 H -0.009102 0.045742 -0.067483 0.001374 -0.002547 0.388470 7 8 9 10 11 12 1 O -0.087530 -0.023581 0.008210 0.000320 -0.000671 -0.000034 2 C 0.033976 0.032786 -0.060660 -0.005723 0.013682 0.002477 3 C 0.003172 -0.038789 0.135664 -0.003597 -0.025959 -0.005207 4 H 0.006193 0.020562 -0.040289 -0.001450 -0.011812 -0.000723 5 H -0.004248 -0.004528 -0.015891 -0.005565 0.000466 -0.001124 6 C -0.223373 0.028524 -0.252121 -0.058855 -0.026787 -0.039297 7 O 8.888774 0.152597 0.040617 0.003500 -0.005919 -0.006506 8 H 0.152597 0.470890 -0.033211 -0.000120 0.000286 0.004171 9 C 0.040617 -0.033211 6.338738 0.423185 0.395554 0.397451 10 H 0.003500 -0.000120 0.423185 0.337149 0.019771 0.021396 11 H -0.005919 0.000286 0.395554 0.019771 0.344915 0.025491 12 H -0.006506 0.004171 0.397451 0.021396 0.025491 0.310763 13 C -0.003187 0.003885 -0.004857 0.000623 -0.000020 0.000411 14 H 0.003286 -0.000357 -0.001097 0.000027 0.000071 -0.000006 15 H -0.000857 -0.001108 0.000127 0.000002 0.000125 -0.000051 16 H 0.000123 0.000703 -0.000053 0.000017 -0.000026 -0.000010 17 H -0.069893 0.012535 -0.080894 -0.004025 -0.003082 -0.001394 13 14 15 16 17 1 O 0.020191 -0.000823 0.002219 -0.009089 -0.009102 2 C -0.018382 -0.035272 -0.043956 -0.046203 0.045742 3 C -0.152406 0.000961 -0.008499 0.000715 -0.067483 4 H 0.023191 -0.000115 -0.000420 0.001008 0.001374 5 H -0.029076 -0.002284 -0.006936 -0.001088 -0.002547 6 C -0.006913 -0.013012 0.002127 -0.001146 0.388470 7 O -0.003187 0.003286 -0.000857 0.000123 -0.069893 8 H 0.003885 -0.000357 -0.001108 0.000703 0.012535 9 C -0.004857 -0.001097 0.000127 -0.000053 -0.080894 10 H 0.000623 0.000027 0.000002 0.000017 -0.004025 11 H -0.000020 0.000071 0.000125 -0.000026 -0.003082 12 H 0.000411 -0.000006 -0.000051 -0.000010 -0.001394 13 C 6.003761 0.388174 0.413097 0.409947 -0.006567 14 H 0.388174 0.351458 0.013381 0.017521 0.002860 15 H 0.413097 0.013381 0.343155 0.026163 -0.000942 16 H 0.409947 0.017521 0.026163 0.313260 0.000295 17 H -0.006567 0.002860 -0.000942 0.000295 0.448316 Mulliken charges: 1 1 O -0.663069 2 C 0.808361 3 C -0.753009 4 H 0.419662 5 H 0.310732 6 C 0.514381 7 O -0.730727 8 H 0.374756 9 C -1.250473 10 H 0.273346 11 H 0.273916 12 H 0.292192 13 C -1.041873 14 H 0.275227 15 H 0.262374 16 H 0.287865 17 H 0.346339 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.663069 2 C 0.808361 3 C -0.022615 6 C 0.860720 7 O -0.355971 9 C -0.411019 13 C -0.216407 Electronic spatial extent (au): = 886.2435 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6931 Y= -5.1961 Z= 0.2583 Tot= 5.4711 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7157 YY= -51.6765 ZZ= -42.6095 XY= 0.1260 XZ= 1.6308 YZ= 0.4670 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6182 YY= -6.3426 ZZ= 2.7243 XY= 0.1260 XZ= 1.6308 YZ= 0.4670 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5930 YYY= -57.9663 ZZZ= 8.1864 XYY= -0.3869 XXY= -24.5239 XXZ= 5.8488 XZZ= -3.0980 YZZ= -13.9143 YYZ= 2.5699 XYZ= 2.3445 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -713.2937 YYYY= -292.8712 ZZZZ= -118.7127 XXXY= -14.3590 XXXZ= -7.2392 YYYX= -4.5035 YYYZ= 4.2819 ZZZX= 0.1602 ZZZY= 6.0549 XXYY= -195.3953 XXZZ= -142.9890 YYZZ= -71.8940 XXYZ= 3.9507 YYXZ= 2.7705 ZZXY= -2.7874 N-N= 3.241329779806D+02 E-N=-1.458695187799D+03 KE= 3.452547948806D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 88.580 -0.622 85.762 -1.606 -1.044 75.001 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.021527489 -0.003220582 -0.008725549 2 6 0.005858110 0.004386938 0.001863329 3 6 -0.016983342 0.009906096 0.015788287 4 1 0.005032971 -0.001461713 0.000187570 5 1 -0.005617848 0.008719646 0.004512453 6 6 0.013836523 -0.017000859 -0.013664389 7 8 0.001670718 -0.003032334 -0.004114284 8 1 -0.031760198 0.005515201 0.008161327 9 6 0.001597614 0.000828176 0.000303745 10 1 -0.000051845 -0.000497956 0.000219910 11 1 -0.002494423 0.000410391 -0.000516379 12 1 0.003003137 0.002650368 0.001336237 13 6 0.002904460 -0.002417044 -0.000303327 14 1 0.000111466 -0.001280237 -0.000841037 15 1 -0.000073227 -0.001684390 -0.000025603 16 1 0.002185989 -0.000785564 0.000607377 17 1 -0.000747592 -0.001036139 -0.004789666 ------------------------------------------------------------------- Cartesian Forces: Max 0.031760198 RMS 0.008017303 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 40 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 0.69976 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.383030 1.513650 -0.485112 2 6 0 1.317680 0.297241 -0.325595 3 6 0 0.083610 -0.408166 -0.726432 4 1 0 -0.293898 -0.074818 -1.696691 5 1 0 0.184205 -1.501669 -0.696482 6 6 0 -0.988067 0.270319 0.318099 7 8 0 -0.934008 1.657188 0.137813 8 1 0 0.014797 1.835495 -0.182258 9 6 0 -2.341722 -0.332271 -0.018997 10 1 0 -2.617345 -0.057722 -1.037770 11 1 0 -2.244657 -1.416704 0.042784 12 1 0 -3.146725 -0.024847 0.649456 13 6 0 2.369883 -0.353481 0.505193 14 1 0 2.295103 0.072258 1.509270 15 1 0 2.284286 -1.431707 0.551318 16 1 0 3.336031 -0.061221 0.102182 17 1 0 -0.702203 0.016456 1.353226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.228563 0.000000 3 C 2.332403 1.476887 0.000000 4 H 2.608302 2.148375 1.093177 0.000000 5 H 3.251770 2.158333 1.098529 1.806905 0.000000 6 C 2.795196 2.394062 1.643131 2.158789 2.354473 7 O 2.403602 2.671011 2.459300 2.602881 3.453235 8 H 1.437833 2.020959 2.309735 2.457254 3.380798 9 C 4.183116 3.725789 2.527541 2.659797 2.864749 10 H 4.333317 4.014674 2.741332 2.415135 3.170196 11 H 4.693161 3.970335 2.651353 2.938009 2.540297 12 H 4.916594 4.580979 3.532006 3.693985 3.884282 13 C 2.332544 1.490228 2.597486 3.467229 2.745824 14 H 2.624318 2.091101 3.181175 4.123438 3.434892 15 H 3.249858 2.166233 2.742856 3.679909 2.443817 16 H 2.576693 2.094094 3.374198 4.051236 3.556229 17 H 3.157415 2.641440 2.263357 3.078480 2.700320 6 7 8 9 10 6 C 0.000000 7 O 1.399582 0.000000 8 H 1.925064 1.017089 0.000000 9 C 1.519582 2.442171 3.206095 0.000000 10 H 2.144886 2.675170 3.353259 1.090524 0.000000 11 H 2.121524 3.343000 3.966432 1.090520 1.775761 12 H 2.203797 2.826153 3.761362 1.090582 1.768631 13 C 3.420521 3.885030 3.287953 4.740722 5.228829 14 H 3.498189 3.849683 3.342165 4.898917 5.535021 15 H 3.695888 4.479920 4.045161 4.788943 5.332826 16 H 4.342162 4.602981 3.835236 5.685511 6.061534 17 H 1.103473 2.054985 2.486102 2.166248 3.064332 11 12 13 14 15 11 H 0.000000 12 H 1.766081 0.000000 13 C 4.757967 5.528271 0.000000 14 H 4.997701 5.510191 1.093168 0.000000 15 H 4.557430 5.611129 1.082601 1.783172 0.000000 16 H 5.743253 6.505917 1.086866 1.755348 1.784972 17 H 2.479994 2.544147 3.208384 3.001884 3.414580 16 17 16 H 0.000000 17 H 4.228296 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8287235 1.8174435 1.5145510 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 324.3456764344 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.383030 1.513650 -0.485112 2 C 2 1.9255 1.100 1.317680 0.297241 -0.325595 3 C 3 1.9255 1.100 0.083610 -0.408166 -0.726432 4 H 4 1.4430 1.100 -0.293898 -0.074818 -1.696691 5 H 5 1.4430 1.100 0.184205 -1.501669 -0.696482 6 C 6 1.9255 1.100 -0.988067 0.270319 0.318099 7 O 7 1.7500 1.100 -0.934008 1.657188 0.137813 8 H 8 1.4430 1.100 0.014797 1.835495 -0.182258 9 C 9 1.9255 1.100 -2.341722 -0.332271 -0.018997 10 H 10 1.4430 1.100 -2.617345 -0.057722 -1.037770 11 H 11 1.4430 1.100 -2.244657 -1.416704 0.042784 12 H 12 1.4430 1.100 -3.146725 -0.024847 0.649456 13 C 13 1.9255 1.100 2.369883 -0.353481 0.505193 14 H 14 1.4430 1.100 2.295103 0.072258 1.509270 15 H 15 1.4430 1.100 2.284286 -1.431707 0.551318 16 H 16 1.4430 1.100 3.336031 -0.061221 0.102182 17 H 17 1.4430 1.100 -0.702203 0.016456 1.353226 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.52D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.005471 -0.001847 -0.001367 Rot= 1.000000 0.000666 0.000018 0.000324 Ang= 0.08 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5187675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1302. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1314 902. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1302. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1304 1161. Error on total polarization charges = 0.01163 SCF Done: E(RM062X) = -346.976041158 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.94881035D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63942 -19.60490 -10.65083 -10.60842 -10.55508 Alpha occ. eigenvalues -- -10.54456 -10.52881 -1.20618 -1.12790 -0.89653 Alpha occ. eigenvalues -- -0.84823 -0.80518 -0.68266 -0.64513 -0.60547 Alpha occ. eigenvalues -- -0.56814 -0.55116 -0.52602 -0.50596 -0.48876 Alpha occ. eigenvalues -- -0.46858 -0.45476 -0.45012 -0.43877 -0.42076 Alpha occ. eigenvalues -- -0.40502 -0.34403 -0.33213 Alpha virt. eigenvalues -- -0.00843 0.01503 0.03236 0.03586 0.03889 Alpha virt. eigenvalues -- 0.05840 0.06542 0.07024 0.07778 0.08101 Alpha virt. eigenvalues -- 0.09965 0.10621 0.10708 0.12533 0.13294 Alpha virt. eigenvalues -- 0.13488 0.13875 0.15111 0.15367 0.16664 Alpha virt. eigenvalues -- 0.17320 0.18424 0.18803 0.19823 0.20435 Alpha virt. eigenvalues -- 0.21313 0.22136 0.22218 0.23148 0.24287 Alpha virt. eigenvalues -- 0.24730 0.25731 0.25870 0.26014 0.26416 Alpha virt. eigenvalues -- 0.26787 0.27497 0.28030 0.29064 0.29230 Alpha virt. eigenvalues -- 0.29969 0.30508 0.30765 0.30925 0.31170 Alpha virt. eigenvalues -- 0.31912 0.32649 0.33016 0.33398 0.33618 Alpha virt. eigenvalues -- 0.34256 0.34985 0.36483 0.36657 0.37419 Alpha virt. eigenvalues -- 0.38099 0.38653 0.39032 0.39674 0.40465 Alpha virt. eigenvalues -- 0.40759 0.41303 0.42048 0.42192 0.42679 Alpha virt. eigenvalues -- 0.43714 0.43878 0.44199 0.44986 0.46186 Alpha virt. eigenvalues -- 0.47297 0.47804 0.48016 0.48653 0.50327 Alpha virt. eigenvalues -- 0.50808 0.50952 0.51080 0.52443 0.53828 Alpha virt. eigenvalues -- 0.54367 0.55055 0.55377 0.56954 0.57560 Alpha virt. eigenvalues -- 0.58066 0.59327 0.59496 0.60430 0.61439 Alpha virt. eigenvalues -- 0.62308 0.63416 0.64031 0.64401 0.66137 Alpha virt. eigenvalues -- 0.66672 0.66908 0.68311 0.69073 0.69665 Alpha virt. eigenvalues -- 0.70137 0.71397 0.72234 0.72869 0.73580 Alpha virt. eigenvalues -- 0.73968 0.74773 0.75799 0.76259 0.76567 Alpha virt. eigenvalues -- 0.77251 0.78033 0.79529 0.79766 0.80767 Alpha virt. eigenvalues -- 0.81262 0.82788 0.83453 0.84601 0.86475 Alpha virt. eigenvalues -- 0.86985 0.88409 0.90208 0.91400 0.93436 Alpha virt. eigenvalues -- 0.95078 0.97379 0.98403 0.98714 1.00625 Alpha virt. eigenvalues -- 1.01272 1.02968 1.03301 1.05816 1.06653 Alpha virt. eigenvalues -- 1.08791 1.09214 1.12958 1.13768 1.14856 Alpha virt. eigenvalues -- 1.16572 1.18421 1.19449 1.19838 1.22316 Alpha virt. eigenvalues -- 1.22894 1.24503 1.24962 1.27010 1.27423 Alpha virt. eigenvalues -- 1.28791 1.29343 1.32113 1.32502 1.34465 Alpha virt. eigenvalues -- 1.34947 1.36637 1.38538 1.39941 1.40541 Alpha virt. eigenvalues -- 1.41119 1.43537 1.45030 1.46497 1.47206 Alpha virt. eigenvalues -- 1.48086 1.49757 1.50068 1.53790 1.55761 Alpha virt. eigenvalues -- 1.57699 1.59807 1.61179 1.62875 1.64269 Alpha virt. eigenvalues -- 1.65332 1.66489 1.67258 1.68057 1.68902 Alpha virt. eigenvalues -- 1.69185 1.70932 1.72550 1.73793 1.74888 Alpha virt. eigenvalues -- 1.76999 1.79303 1.82376 1.87207 1.90176 Alpha virt. eigenvalues -- 1.90829 1.93055 1.97015 1.98988 2.01542 Alpha virt. eigenvalues -- 2.02717 2.04792 2.10292 2.13392 2.15783 Alpha virt. eigenvalues -- 2.17550 2.18880 2.20705 2.25301 2.26476 Alpha virt. eigenvalues -- 2.29892 2.33322 2.37503 2.38613 2.41751 Alpha virt. eigenvalues -- 2.44513 2.47252 2.51065 2.53675 2.55132 Alpha virt. eigenvalues -- 2.61490 2.63664 2.67386 2.68787 2.71409 Alpha virt. eigenvalues -- 2.76377 2.79788 2.81001 2.81921 2.85483 Alpha virt. eigenvalues -- 2.86769 2.87865 2.88097 2.88792 2.90117 Alpha virt. eigenvalues -- 2.92743 2.94516 2.95488 2.98595 3.00687 Alpha virt. eigenvalues -- 3.01519 3.03536 3.05825 3.06417 3.06698 Alpha virt. eigenvalues -- 3.08401 3.09405 3.11608 3.12366 3.14459 Alpha virt. eigenvalues -- 3.15626 3.16745 3.18195 3.18883 3.22347 Alpha virt. eigenvalues -- 3.23033 3.24279 3.24806 3.28424 3.28833 Alpha virt. eigenvalues -- 3.29718 3.31358 3.33467 3.34107 3.35443 Alpha virt. eigenvalues -- 3.36874 3.38286 3.40116 3.42952 3.43472 Alpha virt. eigenvalues -- 3.45405 3.47012 3.47450 3.49538 3.50454 Alpha virt. eigenvalues -- 3.52152 3.54244 3.56071 3.56773 3.58766 Alpha virt. eigenvalues -- 3.59019 3.60474 3.60706 3.63563 3.64862 Alpha virt. eigenvalues -- 3.67097 3.69022 3.72777 3.73935 3.76240 Alpha virt. eigenvalues -- 3.78691 3.82225 3.83552 3.84509 3.85765 Alpha virt. eigenvalues -- 3.88653 3.89778 3.91503 3.93965 3.95627 Alpha virt. eigenvalues -- 3.96528 3.98314 3.99241 4.00646 4.01765 Alpha virt. eigenvalues -- 4.02112 4.05180 4.06809 4.07641 4.10072 Alpha virt. eigenvalues -- 4.11133 4.11541 4.12715 4.13648 4.14448 Alpha virt. eigenvalues -- 4.16969 4.17978 4.20038 4.21110 4.22303 Alpha virt. eigenvalues -- 4.23364 4.25302 4.28828 4.30292 4.33276 Alpha virt. eigenvalues -- 4.34216 4.37755 4.38557 4.39474 4.41687 Alpha virt. eigenvalues -- 4.43972 4.47307 4.48028 4.49964 4.54027 Alpha virt. eigenvalues -- 4.57797 4.62858 4.65799 4.66619 4.67790 Alpha virt. eigenvalues -- 4.71777 4.72044 4.73535 4.76449 4.76628 Alpha virt. eigenvalues -- 4.78721 4.79537 4.84194 4.86717 4.88126 Alpha virt. eigenvalues -- 4.92728 4.96678 5.00514 5.02736 5.06176 Alpha virt. eigenvalues -- 5.08024 5.10918 5.13815 5.16445 5.18769 Alpha virt. eigenvalues -- 5.20958 5.21722 5.23447 5.27839 5.30383 Alpha virt. eigenvalues -- 5.33440 5.35838 5.37008 5.38975 5.39271 Alpha virt. eigenvalues -- 5.42246 5.43155 5.45168 5.49172 5.51717 Alpha virt. eigenvalues -- 5.56408 5.61895 5.62630 5.64787 5.66245 Alpha virt. eigenvalues -- 5.67744 5.69377 5.71067 5.74944 5.77656 Alpha virt. eigenvalues -- 5.84434 5.98728 6.02485 6.15577 6.25245 Alpha virt. eigenvalues -- 6.41396 6.43516 6.51648 6.70859 6.77194 Alpha virt. eigenvalues -- 6.85285 6.95136 6.98098 7.01414 7.05410 Alpha virt. eigenvalues -- 7.15928 7.31106 7.34358 7.67496 7.84201 Alpha virt. eigenvalues -- 23.28748 23.50039 23.65742 23.87643 23.90333 Alpha virt. eigenvalues -- 44.53615 44.73466 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.856868 -0.131782 0.022294 -0.012761 -0.006185 0.036239 2 C -0.131782 5.719672 -0.471573 -0.009758 0.033579 0.164260 3 C 0.022294 -0.471573 6.915303 0.286309 0.318376 -0.167479 4 H -0.012761 -0.009758 0.286309 0.345996 -0.001287 -0.018307 5 H -0.006185 0.033579 0.318376 -0.001287 0.380081 0.031926 6 C 0.036239 0.164260 -0.167479 -0.018307 0.031926 5.627074 7 O -0.072353 0.032527 0.000829 0.006329 -0.004831 -0.211727 8 H -0.035995 0.031191 -0.031844 0.022144 -0.004402 0.013127 9 C 0.008308 -0.061683 0.135106 -0.043023 -0.017854 -0.234892 10 H 0.000320 -0.004917 -0.005833 -0.000653 -0.006255 -0.058461 11 H -0.000722 0.013398 -0.026367 -0.011430 0.000708 -0.025979 12 H -0.000031 0.002244 -0.003829 -0.000684 -0.001097 -0.040895 13 C 0.019915 -0.039986 -0.144500 0.024109 -0.029087 -0.013320 14 H -0.001588 -0.035845 0.000800 -0.000124 -0.002201 -0.012761 15 H 0.001409 -0.042042 -0.008123 -0.000597 -0.007355 0.002109 16 H -0.008891 -0.044486 -0.000023 0.000692 -0.000889 -0.001053 17 H -0.009126 0.046156 -0.080966 0.001529 -0.002897 0.395727 7 8 9 10 11 12 1 O -0.072353 -0.035995 0.008308 0.000320 -0.000722 -0.000031 2 C 0.032527 0.031191 -0.061683 -0.004917 0.013398 0.002244 3 C 0.000829 -0.031844 0.135106 -0.005833 -0.026367 -0.003829 4 H 0.006329 0.022144 -0.043023 -0.000653 -0.011430 -0.000684 5 H -0.004831 -0.004402 -0.017854 -0.006255 0.000708 -0.001097 6 C -0.211727 0.013127 -0.234892 -0.058461 -0.025979 -0.040895 7 O 8.849153 0.151510 0.044258 0.003480 -0.006003 -0.005944 8 H 0.151510 0.501869 -0.035375 0.000046 0.000354 0.004188 9 C 0.044258 -0.035375 6.343367 0.420774 0.393621 0.400351 10 H 0.003480 0.000046 0.420774 0.336721 0.019765 0.021263 11 H -0.006003 0.000354 0.393621 0.019765 0.342341 0.025429 12 H -0.005944 0.004188 0.400351 0.021263 0.025429 0.312200 13 C -0.004474 0.005571 -0.005352 0.000647 0.000111 0.000370 14 H 0.003006 -0.000102 -0.000986 0.000024 0.000074 -0.000007 15 H -0.000750 -0.000996 0.000081 0.000004 0.000138 -0.000049 16 H 0.000122 0.000534 -0.000046 0.000012 -0.000018 -0.000011 17 H -0.078358 0.017666 -0.081867 -0.003634 -0.002177 -0.000908 13 14 15 16 17 1 O 0.019915 -0.001588 0.001409 -0.008891 -0.009126 2 C -0.039986 -0.035845 -0.042042 -0.044486 0.046156 3 C -0.144500 0.000800 -0.008123 -0.000023 -0.080966 4 H 0.024109 -0.000124 -0.000597 0.000692 0.001529 5 H -0.029087 -0.002201 -0.007355 -0.000889 -0.002897 6 C -0.013320 -0.012761 0.002109 -0.001053 0.395727 7 O -0.004474 0.003006 -0.000750 0.000122 -0.078358 8 H 0.005571 -0.000102 -0.000996 0.000534 0.017666 9 C -0.005352 -0.000986 0.000081 -0.000046 -0.081867 10 H 0.000647 0.000024 0.000004 0.000012 -0.003634 11 H 0.000111 0.000074 0.000138 -0.000018 -0.002177 12 H 0.000370 -0.000007 -0.000049 -0.000011 -0.000908 13 C 6.020109 0.390281 0.411614 0.409745 -0.004707 14 H 0.390281 0.350846 0.013178 0.018027 0.002576 15 H 0.411614 0.013178 0.342637 0.026136 -0.000972 16 H 0.409745 0.018027 0.026136 0.310472 0.000293 17 H -0.004707 0.002576 -0.000972 0.000293 0.458439 Mulliken charges: 1 1 O -0.665921 2 C 0.799044 3 C -0.738478 4 H 0.411517 5 H 0.319668 6 C 0.514411 7 O -0.706773 8 H 0.360513 9 C -1.264789 10 H 0.276696 11 H 0.276755 12 H 0.287412 13 C -1.041047 14 H 0.274804 15 H 0.263578 16 H 0.289383 17 H 0.343226 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.665921 2 C 0.799044 3 C -0.007294 6 C 0.857638 7 O -0.346259 9 C -0.423926 13 C -0.213282 Electronic spatial extent (au): = 886.4443 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6723 Y= -5.1759 Z= 0.2703 Tot= 5.4461 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9233 YY= -51.5861 ZZ= -42.5860 XY= 0.0015 XZ= 1.6320 YZ= 0.5636 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4418 YY= -6.2210 ZZ= 2.7791 XY= 0.0015 XZ= 1.6320 YZ= 0.5636 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2596 YYY= -57.4321 ZZZ= 8.2682 XYY= -0.7217 XXY= -24.5744 XXZ= 5.9336 XZZ= -3.1578 YZZ= -13.9158 YYZ= 2.7391 XYZ= 2.4801 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -716.6185 YYYY= -291.1054 ZZZZ= -117.7185 XXXY= -15.6635 XXXZ= -7.4755 YYYX= -5.8538 YYYZ= 5.2502 ZZZX= -0.2504 ZZZY= 6.9116 XXYY= -195.7963 XXZZ= -143.2372 YYZZ= -71.5504 XXYZ= 4.3832 YYXZ= 2.8072 ZZXY= -3.1339 N-N= 3.243456764344D+02 E-N=-1.459148659523D+03 KE= 3.452959131291D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 85.809 -0.199 85.169 -0.805 -1.484 74.536 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.019996073 -0.001984437 -0.009162571 2 6 0.005076496 0.003366900 0.001720106 3 6 -0.011452874 0.008434284 0.011750991 4 1 0.005010017 -0.001244900 0.001086611 5 1 -0.006118665 0.009014549 0.005273133 6 6 0.008431241 -0.012923997 -0.009594524 7 8 -0.005255204 -0.005188242 -0.001876072 8 1 -0.023255314 0.007020670 0.005332211 9 6 0.001444401 -0.000135636 -0.000100348 10 1 -0.000082527 -0.000481461 0.000191247 11 1 -0.002908009 -0.000035380 -0.000572686 12 1 0.003600982 0.002891346 0.001456439 13 6 0.002905037 -0.002455350 -0.000238326 14 1 0.000243512 -0.001558470 -0.000744419 15 1 0.000021684 -0.001949220 -0.000006497 16 1 0.002510212 -0.001026678 0.000747102 17 1 -0.000167060 -0.001743978 -0.005262399 ------------------------------------------------------------------- Cartesian Forces: Max 0.023255314 RMS 0.006483691 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 40 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 0.79970 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.405652 1.511713 -0.496360 2 6 0 1.323901 0.301337 -0.323793 3 6 0 0.071881 -0.398150 -0.713283 4 1 0 -0.287774 -0.075987 -1.695286 5 1 0 0.176417 -1.490781 -0.689414 6 6 0 -0.979869 0.255598 0.307716 7 8 0 -0.941626 1.651299 0.135705 8 1 0 -0.010857 1.844391 -0.176598 9 6 0 -2.340386 -0.333072 -0.019255 10 1 0 -2.617465 -0.058317 -1.037583 11 1 0 -2.248553 -1.417226 0.042040 12 1 0 -3.141942 -0.021160 0.651292 13 6 0 2.373427 -0.356521 0.504954 14 1 0 2.295529 0.070121 1.508454 15 1 0 2.284383 -1.434261 0.551307 16 1 0 3.339337 -0.062681 0.103225 17 1 0 -0.702057 0.013697 1.346876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.225346 0.000000 3 C 2.339568 1.486115 0.000000 4 H 2.612643 2.149619 1.094290 0.000000 5 H 3.250117 2.159186 1.097880 1.796912 0.000000 6 C 2.813374 2.389195 1.604993 2.144984 2.319721 7 O 2.434893 2.676966 2.438897 2.600685 3.435623 8 H 1.489772 2.045547 2.307351 2.463929 3.379560 9 C 4.202816 3.731249 2.510965 2.662403 2.850211 10 H 4.352401 4.021594 2.730063 2.420816 3.158948 11 H 4.713998 3.981171 2.644512 2.943107 2.533953 12 H 4.934310 4.582418 3.511815 3.695363 3.868952 13 C 2.330132 1.490336 2.604409 3.464353 2.745890 14 H 2.624756 2.086780 3.178050 4.118100 3.428947 15 H 3.247851 2.168092 2.750977 3.675334 2.446651 16 H 2.564636 2.092089 3.384597 4.048550 3.559749 17 H 3.175533 2.641662 2.238940 3.071550 2.679859 6 7 8 9 10 6 C 0.000000 7 O 1.406781 0.000000 8 H 1.922968 1.000574 0.000000 9 C 1.518041 2.432749 3.192618 0.000000 10 H 2.142450 2.666051 3.340060 1.090529 0.000000 11 H 2.116243 3.336567 3.961468 1.089762 1.774349 12 H 2.206626 2.811466 3.737563 1.090603 1.768829 13 C 3.414408 3.893233 3.315620 4.742929 5.232337 14 H 3.493480 3.855351 3.362566 4.897772 5.535008 15 H 3.683788 4.483362 4.067865 4.788178 5.333471 16 H 4.335742 4.611445 3.865104 5.687475 6.065061 17 H 1.102519 2.050870 2.479954 2.161177 3.059349 11 12 13 14 15 11 H 0.000000 12 H 1.765880 0.000000 13 C 4.764670 5.527493 0.000000 14 H 5.001125 5.505375 1.093209 0.000000 15 H 4.561486 5.608195 1.082404 1.783093 0.000000 16 H 5.750048 6.504543 1.086605 1.755517 1.787438 17 H 2.478263 2.537339 3.210061 3.002468 3.412965 16 17 16 H 0.000000 17 H 4.229110 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8578817 1.8107909 1.5101876 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 324.3948045281 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.405652 1.511713 -0.496360 2 C 2 1.9255 1.100 1.323901 0.301337 -0.323793 3 C 3 1.9255 1.100 0.071881 -0.398150 -0.713283 4 H 4 1.4430 1.100 -0.287774 -0.075987 -1.695286 5 H 5 1.4430 1.100 0.176417 -1.490781 -0.689414 6 C 6 1.9255 1.100 -0.979869 0.255598 0.307716 7 O 7 1.7500 1.100 -0.941626 1.651299 0.135705 8 H 8 1.4430 1.100 -0.010857 1.844391 -0.176598 9 C 9 1.9255 1.100 -2.340386 -0.333072 -0.019255 10 H 10 1.4430 1.100 -2.617465 -0.058317 -1.037583 11 H 11 1.4430 1.100 -2.248553 -1.417226 0.042040 12 H 12 1.4430 1.100 -3.141942 -0.021160 0.651292 13 C 13 1.9255 1.100 2.373427 -0.356521 0.504954 14 H 14 1.4430 1.100 2.295529 0.070121 1.508454 15 H 15 1.4430 1.100 2.284383 -1.434261 0.551307 16 H 16 1.4430 1.100 3.339337 -0.062681 0.103225 17 H 17 1.4430 1.100 -0.702057 0.013697 1.346876 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.52D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.004702 -0.002415 -0.001664 Rot= 1.000000 0.000612 0.000012 0.000088 Ang= 0.07 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5156163. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1305. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1305 8. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1285. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 1285 980. Error on total polarization charges = 0.01161 SCF Done: E(RM062X) = -346.980148515 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.89084286D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63896 -19.60631 -10.65037 -10.60551 -10.55427 Alpha occ. eigenvalues -- -10.54424 -10.52808 -1.20477 -1.13044 -0.89822 Alpha occ. eigenvalues -- -0.84933 -0.80510 -0.68359 -0.64332 -0.60482 Alpha occ. eigenvalues -- -0.56823 -0.55269 -0.52646 -0.50638 -0.48925 Alpha occ. eigenvalues -- -0.46697 -0.45377 -0.44984 -0.43794 -0.42247 Alpha occ. eigenvalues -- -0.40796 -0.34465 -0.33480 Alpha virt. eigenvalues -- -0.00717 0.01494 0.03246 0.03585 0.03881 Alpha virt. eigenvalues -- 0.05823 0.06542 0.07028 0.07777 0.08104 Alpha virt. eigenvalues -- 0.09962 0.10626 0.10707 0.12546 0.13287 Alpha virt. eigenvalues -- 0.13571 0.13884 0.15107 0.15393 0.16662 Alpha virt. eigenvalues -- 0.17360 0.18497 0.18887 0.19857 0.20468 Alpha virt. eigenvalues -- 0.21338 0.22186 0.22271 0.23334 0.24211 Alpha virt. eigenvalues -- 0.24716 0.25723 0.25809 0.26004 0.26417 Alpha virt. eigenvalues -- 0.26819 0.27488 0.28292 0.29068 0.29271 Alpha virt. eigenvalues -- 0.29988 0.30571 0.30799 0.30884 0.31197 Alpha virt. eigenvalues -- 0.31930 0.32705 0.33031 0.33435 0.33628 Alpha virt. eigenvalues -- 0.34257 0.35024 0.36502 0.36568 0.37428 Alpha virt. eigenvalues -- 0.38098 0.38629 0.38987 0.39626 0.40503 Alpha virt. eigenvalues -- 0.40802 0.41340 0.42101 0.42244 0.42706 Alpha virt. eigenvalues -- 0.43703 0.43901 0.44266 0.45086 0.46139 Alpha virt. eigenvalues -- 0.47250 0.47785 0.48070 0.48736 0.50342 Alpha virt. eigenvalues -- 0.50730 0.51010 0.51041 0.52421 0.53823 Alpha virt. eigenvalues -- 0.54409 0.55084 0.55336 0.57021 0.57578 Alpha virt. eigenvalues -- 0.58067 0.59411 0.59480 0.60439 0.61511 Alpha virt. eigenvalues -- 0.62321 0.63564 0.64053 0.64534 0.66319 Alpha virt. eigenvalues -- 0.66640 0.66790 0.68393 0.69055 0.69677 Alpha virt. eigenvalues -- 0.70255 0.71396 0.72286 0.72842 0.73536 Alpha virt. eigenvalues -- 0.73942 0.74740 0.75832 0.76184 0.76778 Alpha virt. eigenvalues -- 0.77220 0.77991 0.79485 0.79821 0.80906 Alpha virt. eigenvalues -- 0.81348 0.82544 0.83413 0.84472 0.86659 Alpha virt. eigenvalues -- 0.87136 0.88400 0.90183 0.91582 0.93445 Alpha virt. eigenvalues -- 0.95001 0.97537 0.98511 0.98878 1.00741 Alpha virt. eigenvalues -- 1.01373 1.02903 1.03346 1.05928 1.06909 Alpha virt. eigenvalues -- 1.08789 1.08965 1.13190 1.13754 1.14944 Alpha virt. eigenvalues -- 1.16722 1.18435 1.19576 1.19831 1.22417 Alpha virt. eigenvalues -- 1.22987 1.24488 1.25007 1.27250 1.27353 Alpha virt. eigenvalues -- 1.28859 1.29388 1.32335 1.32562 1.34550 Alpha virt. eigenvalues -- 1.35123 1.36613 1.38743 1.39806 1.40647 Alpha virt. eigenvalues -- 1.41324 1.43783 1.45199 1.46499 1.46898 Alpha virt. eigenvalues -- 1.48411 1.49937 1.50216 1.54113 1.55633 Alpha virt. eigenvalues -- 1.57915 1.60134 1.61143 1.62874 1.64523 Alpha virt. eigenvalues -- 1.65223 1.66810 1.67384 1.68160 1.68744 Alpha virt. eigenvalues -- 1.68799 1.70887 1.72342 1.73509 1.74794 Alpha virt. eigenvalues -- 1.77082 1.79279 1.82600 1.87253 1.90091 Alpha virt. eigenvalues -- 1.90772 1.93121 1.97275 1.99082 2.01743 Alpha virt. eigenvalues -- 2.02875 2.05041 2.10523 2.13354 2.15558 Alpha virt. eigenvalues -- 2.17615 2.18564 2.20703 2.25356 2.26744 Alpha virt. eigenvalues -- 2.29700 2.33969 2.37832 2.38841 2.42044 Alpha virt. eigenvalues -- 2.44862 2.47646 2.50900 2.53831 2.55390 Alpha virt. eigenvalues -- 2.61723 2.64022 2.67190 2.68865 2.71769 Alpha virt. eigenvalues -- 2.76261 2.79886 2.80828 2.81851 2.85535 Alpha virt. eigenvalues -- 2.86698 2.87959 2.88284 2.88823 2.90341 Alpha virt. eigenvalues -- 2.92752 2.94113 2.95656 2.98586 3.00554 Alpha virt. eigenvalues -- 3.01064 3.03675 3.05309 3.06309 3.06481 Alpha virt. eigenvalues -- 3.08531 3.09490 3.11879 3.12718 3.14073 Alpha virt. eigenvalues -- 3.15530 3.16953 3.18240 3.19372 3.22467 Alpha virt. eigenvalues -- 3.23621 3.23766 3.25229 3.28695 3.28895 Alpha virt. eigenvalues -- 3.29895 3.31772 3.33529 3.34602 3.35448 Alpha virt. eigenvalues -- 3.36729 3.38606 3.40487 3.43183 3.43465 Alpha virt. eigenvalues -- 3.45397 3.47063 3.47621 3.49666 3.50510 Alpha virt. eigenvalues -- 3.51990 3.54602 3.55682 3.57007 3.58677 Alpha virt. eigenvalues -- 3.59430 3.60487 3.60923 3.63744 3.64980 Alpha virt. eigenvalues -- 3.67219 3.69867 3.73435 3.74271 3.76938 Alpha virt. eigenvalues -- 3.78870 3.82304 3.83692 3.85190 3.86092 Alpha virt. eigenvalues -- 3.88604 3.90604 3.91741 3.94317 3.95763 Alpha virt. eigenvalues -- 3.96456 3.99167 3.99749 4.00409 4.02069 Alpha virt. eigenvalues -- 4.02387 4.05413 4.06867 4.08129 4.10398 Alpha virt. eigenvalues -- 4.11217 4.11418 4.12956 4.13709 4.15021 Alpha virt. eigenvalues -- 4.17251 4.18080 4.20359 4.21400 4.23189 Alpha virt. eigenvalues -- 4.23816 4.25485 4.28859 4.30760 4.33150 Alpha virt. eigenvalues -- 4.34689 4.38148 4.39393 4.39886 4.42050 Alpha virt. eigenvalues -- 4.45267 4.47524 4.48675 4.50358 4.54452 Alpha virt. eigenvalues -- 4.57905 4.63142 4.66314 4.67169 4.67969 Alpha virt. eigenvalues -- 4.71394 4.72164 4.72751 4.76481 4.77543 Alpha virt. eigenvalues -- 4.78857 4.79650 4.84317 4.86989 4.89027 Alpha virt. eigenvalues -- 4.93105 4.99377 5.00670 5.02959 5.06062 Alpha virt. eigenvalues -- 5.08653 5.11095 5.13986 5.16358 5.19183 Alpha virt. eigenvalues -- 5.21815 5.22520 5.23520 5.28002 5.30408 Alpha virt. eigenvalues -- 5.33691 5.34994 5.36883 5.38280 5.39532 Alpha virt. eigenvalues -- 5.42576 5.43287 5.45371 5.49090 5.51939 Alpha virt. eigenvalues -- 5.57361 5.62407 5.62608 5.64454 5.66476 Alpha virt. eigenvalues -- 5.67641 5.69619 5.71074 5.75678 5.77902 Alpha virt. eigenvalues -- 5.84851 5.92650 6.01285 6.15874 6.24270 Alpha virt. eigenvalues -- 6.41290 6.43886 6.52791 6.69309 6.76112 Alpha virt. eigenvalues -- 6.84677 6.94448 6.96990 7.01308 7.04512 Alpha virt. eigenvalues -- 7.15137 7.30585 7.33667 7.65363 7.81245 Alpha virt. eigenvalues -- 23.28885 23.50050 23.65931 23.87811 23.90785 Alpha virt. eigenvalues -- 44.53093 44.72227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.849226 -0.132606 0.024383 -0.013716 -0.006786 0.042601 2 C -0.132606 5.729416 -0.475902 -0.006567 0.035089 0.178436 3 C 0.024383 -0.475902 6.951892 0.295322 0.309148 -0.198583 4 H -0.013716 -0.006567 0.295322 0.353469 -0.003681 -0.030011 5 H -0.006786 0.035089 0.309148 -0.003681 0.383455 0.034051 6 C 0.042601 0.178436 -0.198583 -0.030011 0.034051 5.633851 7 O -0.056417 0.031296 -0.002769 0.006559 -0.005431 -0.200700 8 H -0.044323 0.030289 -0.026109 0.023364 -0.004048 -0.001504 9 C 0.008329 -0.061608 0.130989 -0.045873 -0.019270 -0.217815 10 H 0.000300 -0.004207 -0.007854 0.000326 -0.006955 -0.058174 11 H -0.000764 0.013229 -0.027335 -0.011264 0.001115 -0.024458 12 H -0.000023 0.001978 -0.002487 -0.000616 -0.001058 -0.041539 13 C 0.019482 -0.058098 -0.138361 0.024872 -0.029515 -0.019380 14 H -0.002327 -0.036368 0.000803 -0.000140 -0.002124 -0.012591 15 H 0.000609 -0.040218 -0.007879 -0.000747 -0.007716 0.002098 16 H -0.008668 -0.043222 -0.000446 0.000414 -0.000688 -0.000969 17 H -0.009480 0.046267 -0.091848 0.002135 -0.003511 0.397999 7 8 9 10 11 12 1 O -0.056417 -0.044323 0.008329 0.000300 -0.000764 -0.000023 2 C 0.031296 0.030289 -0.061608 -0.004207 0.013229 0.001978 3 C -0.002769 -0.026109 0.130989 -0.007854 -0.027335 -0.002487 4 H 0.006559 0.023364 -0.045873 0.000326 -0.011264 -0.000616 5 H -0.005431 -0.004048 -0.019270 -0.006955 0.001115 -0.001058 6 C -0.200700 -0.001504 -0.217815 -0.058174 -0.024458 -0.041539 7 O 8.821248 0.150527 0.046296 0.003713 -0.006163 -0.005743 8 H 0.150527 0.521892 -0.036618 0.000105 0.000381 0.004215 9 C 0.046296 -0.036618 6.350933 0.418729 0.392196 0.401680 10 H 0.003713 0.000105 0.418729 0.335638 0.019668 0.021279 11 H -0.006163 0.000381 0.392196 0.019668 0.339412 0.025207 12 H -0.005743 0.004215 0.401680 0.021279 0.025207 0.313349 13 C -0.005684 0.007238 -0.005770 0.000679 0.000186 0.000328 14 H 0.002749 0.000027 -0.000903 0.000021 0.000075 -0.000010 15 H -0.000640 -0.000934 0.000053 0.000007 0.000149 -0.000047 16 H 0.000096 0.000420 -0.000035 0.000008 -0.000011 -0.000011 17 H -0.086690 0.022391 -0.083162 -0.003415 -0.001474 -0.000236 13 14 15 16 17 1 O 0.019482 -0.002327 0.000609 -0.008668 -0.009480 2 C -0.058098 -0.036368 -0.040218 -0.043222 0.046267 3 C -0.138361 0.000803 -0.007879 -0.000446 -0.091848 4 H 0.024872 -0.000140 -0.000747 0.000414 0.002135 5 H -0.029515 -0.002124 -0.007716 -0.000688 -0.003511 6 C -0.019380 -0.012591 0.002098 -0.000969 0.397999 7 O -0.005684 0.002749 -0.000640 0.000096 -0.086690 8 H 0.007238 0.000027 -0.000934 0.000420 0.022391 9 C -0.005770 -0.000903 0.000053 -0.000035 -0.083162 10 H 0.000679 0.000021 0.000007 0.000008 -0.003415 11 H 0.000186 0.000075 0.000149 -0.000011 -0.001474 12 H 0.000328 -0.000010 -0.000047 -0.000011 -0.000236 13 C 6.033051 0.392254 0.410405 0.409440 -0.002543 14 H 0.392254 0.350698 0.012774 0.018463 0.002481 15 H 0.410405 0.012774 0.342634 0.026158 -0.001024 16 H 0.409440 0.018463 0.026158 0.308013 0.000263 17 H -0.002543 0.002481 -0.001024 0.000263 0.469250 Mulliken charges: 1 1 O -0.669819 2 C 0.792793 3 C -0.732963 4 H 0.406153 5 H 0.327926 6 C 0.516688 7 O -0.692247 8 H 0.352685 9 C -1.278151 10 H 0.280131 11 H 0.279849 12 H 0.283735 13 C -1.038585 14 H 0.274117 15 H 0.264317 16 H 0.290776 17 H 0.342596 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.669819 2 C 0.792793 3 C 0.001116 6 C 0.859284 7 O -0.339563 9 C -0.434436 13 C -0.209375 Electronic spatial extent (au): = 887.6346 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6436 Y= -5.1439 Z= 0.2966 Tot= 5.4083 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1554 YY= -51.4641 ZZ= -42.5894 XY= -0.1066 XZ= 1.6627 YZ= 0.6521 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2476 YY= -6.0611 ZZ= 2.8135 XY= -0.1066 XZ= 1.6627 YZ= 0.6521 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8690 YYY= -56.7990 ZZZ= 8.3926 XYY= -1.0460 XXY= -24.7134 XXZ= 6.0585 XZZ= -3.2512 YZZ= -13.9242 YYZ= 2.9291 XYZ= 2.6237 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -721.1032 YYYY= -289.0420 ZZZZ= -117.0081 XXXY= -16.8477 XXXZ= -7.4107 YYYX= -7.0532 YYYZ= 6.2199 ZZZX= -0.3968 ZZZY= 7.7979 XXYY= -196.5165 XXZZ= -143.7532 YYZZ= -71.2761 XXYZ= 4.8557 YYXZ= 2.9942 ZZXY= -3.4444 N-N= 3.243948045281D+02 E-N=-1.459270464351D+03 KE= 3.453329204217D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.882 0.164 84.706 -0.254 -1.858 74.197 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.016772066 -0.001371609 -0.008853415 2 6 0.004222284 0.002831205 0.001278843 3 6 -0.005205471 0.006432795 0.006918529 4 1 0.004673432 -0.000714291 0.001577970 5 1 -0.005997604 0.008123228 0.005787131 6 6 0.002932516 -0.007855326 -0.005193872 7 8 -0.007868933 -0.005388139 -0.000901855 8 1 -0.017200680 0.007407914 0.003493495 9 6 0.000838740 -0.001196372 -0.000437910 10 1 -0.000126163 -0.000461632 0.000116197 11 1 -0.003277232 -0.000786254 -0.000591022 12 1 0.003980587 0.002936561 0.001471996 13 6 0.002639803 -0.002225065 -0.000177104 14 1 0.000433963 -0.001816727 -0.000534417 15 1 0.000107918 -0.002045423 -0.000038600 16 1 0.002704661 -0.001298599 0.000902284 17 1 0.000370114 -0.002572265 -0.004818251 ------------------------------------------------------------------- Cartesian Forces: Max 0.017200680 RMS 0.005084176 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 40 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 0.89959 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.429074 1.510460 -0.510143 2 6 0 1.330695 0.305445 -0.322347 3 6 0 0.066516 -0.388778 -0.704099 4 1 0 -0.280588 -0.076462 -1.693105 5 1 0 0.167058 -1.478912 -0.679711 6 6 0 -0.977247 0.244660 0.301088 7 8 0 -0.953862 1.644472 0.134119 8 1 0 -0.035773 1.855809 -0.171593 9 6 0 -2.339678 -0.335418 -0.020054 10 1 0 -2.617754 -0.059082 -1.037497 11 1 0 -2.254076 -1.419147 0.041114 12 1 0 -3.135527 -0.016482 0.653657 13 6 0 2.377491 -0.359950 0.504826 14 1 0 2.296437 0.066954 1.507841 15 1 0 2.284619 -1.437540 0.551197 16 1 0 3.343804 -0.065049 0.104852 17 1 0 -0.701187 0.009020 1.339856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.223522 0.000000 3 C 2.345483 1.491922 0.000000 4 H 2.615467 2.149666 1.093688 0.000000 5 H 3.249274 2.160021 1.095032 1.787238 0.000000 6 C 2.837381 2.391435 1.581482 2.136646 2.289563 7 O 2.472129 2.687109 2.424435 2.598780 3.416768 8 H 1.542615 2.072098 2.309155 2.471559 3.379303 9 C 4.225039 3.738145 2.502106 2.665710 2.833099 10 H 4.372457 4.029215 2.724914 2.427440 3.146285 11 H 4.738362 3.994610 2.646158 2.950419 2.526866 12 H 4.951926 4.582943 3.497883 3.696155 3.850148 13 C 2.329826 1.490888 2.608244 3.460729 2.746127 14 H 2.628362 2.083056 3.173786 4.111895 3.421891 15 H 3.247938 2.170495 2.756021 3.670110 2.449675 16 H 2.554728 2.091021 3.391138 4.045861 3.564584 17 H 3.196065 2.641842 2.219316 3.063178 2.654513 6 7 8 9 10 6 C 0.000000 7 O 1.409929 0.000000 8 H 1.924994 0.990460 0.000000 9 C 1.515204 2.421615 3.183146 0.000000 10 H 2.139003 2.653924 3.329147 1.090358 0.000000 11 H 2.113322 3.329409 3.961243 1.088823 1.773539 12 H 2.202424 2.790761 3.714160 1.090404 1.769154 13 C 3.414869 3.905515 3.345292 4.746345 5.236579 14 H 3.493542 3.865245 3.385218 4.897952 5.535694 15 H 3.678603 4.490046 4.093018 4.788019 5.334544 16 H 4.336578 4.625284 3.897134 5.691280 6.070022 17 H 1.100352 2.047523 2.477475 2.156999 3.054452 11 12 13 14 15 11 H 0.000000 12 H 1.766248 0.000000 13 C 4.773713 5.525712 0.000000 14 H 5.006691 5.499348 1.093095 0.000000 15 H 4.567305 5.604275 1.082578 1.782922 0.000000 16 H 5.759679 6.502713 1.086603 1.755785 1.790203 17 H 2.477469 2.529335 3.211179 3.002886 3.410214 16 17 16 H 0.000000 17 H 4.229973 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8787774 1.8005465 1.5036260 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 324.2339539383 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.429074 1.510460 -0.510143 2 C 2 1.9255 1.100 1.330695 0.305445 -0.322347 3 C 3 1.9255 1.100 0.066516 -0.388778 -0.704099 4 H 4 1.4430 1.100 -0.280588 -0.076462 -1.693105 5 H 5 1.4430 1.100 0.167058 -1.478912 -0.679711 6 C 6 1.9255 1.100 -0.977247 0.244660 0.301088 7 O 7 1.7500 1.100 -0.953862 1.644472 0.134119 8 H 8 1.4430 1.100 -0.035773 1.855809 -0.171593 9 C 9 1.9255 1.100 -2.339678 -0.335418 -0.020054 10 H 10 1.4430 1.100 -2.617754 -0.059082 -1.037497 11 H 11 1.4430 1.100 -2.254076 -1.419147 0.041114 12 H 12 1.4430 1.100 -3.135527 -0.016482 0.653657 13 C 13 1.9255 1.100 2.377491 -0.359950 0.504826 14 H 14 1.4430 1.100 2.296437 0.066954 1.507841 15 H 15 1.4430 1.100 2.284619 -1.437540 0.551197 16 H 16 1.4430 1.100 3.343804 -0.065049 0.104852 17 H 17 1.4430 1.100 -0.701187 0.009020 1.339856 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.51D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.004227 -0.002316 -0.002254 Rot= 1.000000 0.000655 0.000010 -0.000075 Ang= 0.08 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5148300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1288. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1309 898. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1288. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-15 for 1026 321. Error on total polarization charges = 0.01159 SCF Done: E(RM062X) = -346.983394658 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.91201030D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 8.14D-02 8.90D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 6.75D-03 1.71D-02. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 1.97D-04 1.95D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 1.99D-06 1.84D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 1.49D-08 1.35D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 8.29D-11 8.68D-07. 39 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 3.91D-13 5.11D-08. 3 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 1.70D-15 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 330 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63835 -19.60811 -10.64973 -10.60339 -10.55294 Alpha occ. eigenvalues -- -10.54391 -10.52751 -1.20265 -1.13324 -0.89938 Alpha occ. eigenvalues -- -0.85006 -0.80521 -0.68461 -0.64159 -0.60412 Alpha occ. eigenvalues -- -0.56812 -0.55407 -0.52704 -0.50645 -0.48962 Alpha occ. eigenvalues -- -0.46628 -0.45353 -0.44983 -0.43777 -0.42379 Alpha occ. eigenvalues -- -0.40910 -0.34571 -0.33615 Alpha virt. eigenvalues -- -0.00598 0.01487 0.03254 0.03587 0.03867 Alpha virt. eigenvalues -- 0.05818 0.06537 0.07031 0.07774 0.08107 Alpha virt. eigenvalues -- 0.09953 0.10614 0.10707 0.12554 0.13271 Alpha virt. eigenvalues -- 0.13603 0.13909 0.15100 0.15426 0.16651 Alpha virt. eigenvalues -- 0.17375 0.18497 0.18927 0.19829 0.20511 Alpha virt. eigenvalues -- 0.21350 0.22150 0.22346 0.23486 0.24177 Alpha virt. eigenvalues -- 0.24738 0.25691 0.25794 0.25999 0.26422 Alpha virt. eigenvalues -- 0.26823 0.27467 0.28465 0.29063 0.29305 Alpha virt. eigenvalues -- 0.30012 0.30621 0.30829 0.30863 0.31235 Alpha virt. eigenvalues -- 0.31941 0.32735 0.33037 0.33473 0.33672 Alpha virt. eigenvalues -- 0.34249 0.35045 0.36476 0.36520 0.37432 Alpha virt. eigenvalues -- 0.38109 0.38561 0.39005 0.39591 0.40503 Alpha virt. eigenvalues -- 0.40807 0.41375 0.42132 0.42304 0.42703 Alpha virt. eigenvalues -- 0.43692 0.43899 0.44324 0.45180 0.46105 Alpha virt. eigenvalues -- 0.47205 0.47735 0.48150 0.48796 0.50329 Alpha virt. eigenvalues -- 0.50634 0.51008 0.51096 0.52410 0.53793 Alpha virt. eigenvalues -- 0.54426 0.55110 0.55321 0.57065 0.57607 Alpha virt. eigenvalues -- 0.58015 0.59355 0.59471 0.60425 0.61578 Alpha virt. eigenvalues -- 0.62286 0.63667 0.64119 0.64611 0.66410 Alpha virt. eigenvalues -- 0.66523 0.66863 0.68467 0.69064 0.69697 Alpha virt. eigenvalues -- 0.70402 0.71418 0.72347 0.72819 0.73482 Alpha virt. eigenvalues -- 0.73895 0.74739 0.75864 0.76141 0.77029 Alpha virt. eigenvalues -- 0.77219 0.77955 0.79460 0.79871 0.81021 Alpha virt. eigenvalues -- 0.81378 0.82323 0.83361 0.84321 0.86838 Alpha virt. eigenvalues -- 0.87182 0.88360 0.90185 0.91754 0.93442 Alpha virt. eigenvalues -- 0.94956 0.97605 0.98511 0.99005 1.00664 Alpha virt. eigenvalues -- 1.01472 1.02723 1.03494 1.06027 1.07179 Alpha virt. eigenvalues -- 1.08681 1.08804 1.13402 1.13764 1.14958 Alpha virt. eigenvalues -- 1.16764 1.18360 1.19671 1.19919 1.22486 Alpha virt. eigenvalues -- 1.23014 1.24394 1.25111 1.27158 1.27493 Alpha virt. eigenvalues -- 1.28891 1.29354 1.32425 1.32714 1.34584 Alpha virt. eigenvalues -- 1.35309 1.36596 1.38963 1.39705 1.40664 Alpha virt. eigenvalues -- 1.41502 1.44009 1.44995 1.46479 1.46633 Alpha virt. eigenvalues -- 1.48670 1.50071 1.50355 1.54362 1.55402 Alpha virt. eigenvalues -- 1.58055 1.60348 1.61094 1.62840 1.64644 Alpha virt. eigenvalues -- 1.65107 1.66767 1.67382 1.68181 1.68263 Alpha virt. eigenvalues -- 1.68858 1.70897 1.72029 1.73505 1.74914 Alpha virt. eigenvalues -- 1.77223 1.79333 1.82874 1.87248 1.89986 Alpha virt. eigenvalues -- 1.90809 1.93185 1.97401 1.99117 2.01785 Alpha virt. eigenvalues -- 2.02651 2.05221 2.10620 2.13298 2.15286 Alpha virt. eigenvalues -- 2.17528 2.18402 2.20575 2.25411 2.26995 Alpha virt. eigenvalues -- 2.29570 2.34148 2.38032 2.39057 2.42379 Alpha virt. eigenvalues -- 2.44887 2.48018 2.50228 2.53702 2.55628 Alpha virt. eigenvalues -- 2.61932 2.64476 2.67117 2.68776 2.72150 Alpha virt. eigenvalues -- 2.76336 2.79885 2.80589 2.81753 2.85516 Alpha virt. eigenvalues -- 2.86578 2.87930 2.88411 2.88901 2.90395 Alpha virt. eigenvalues -- 2.92616 2.93779 2.95885 2.98280 3.00402 Alpha virt. eigenvalues -- 3.00972 3.03610 3.04843 3.06159 3.06338 Alpha virt. eigenvalues -- 3.08677 3.09533 3.11975 3.13056 3.13789 Alpha virt. eigenvalues -- 3.15583 3.17047 3.18164 3.19854 3.22503 Alpha virt. eigenvalues -- 3.23079 3.24019 3.25628 3.28671 3.28929 Alpha virt. eigenvalues -- 3.30040 3.32019 3.33537 3.34999 3.35669 Alpha virt. eigenvalues -- 3.36787 3.38880 3.40900 3.43237 3.43707 Alpha virt. eigenvalues -- 3.45310 3.47127 3.47830 3.49832 3.50682 Alpha virt. eigenvalues -- 3.51874 3.54839 3.55365 3.57108 3.58262 Alpha virt. eigenvalues -- 3.59749 3.60554 3.61423 3.63833 3.65124 Alpha virt. eigenvalues -- 3.67345 3.70486 3.73688 3.74644 3.77486 Alpha virt. eigenvalues -- 3.78998 3.81821 3.83853 3.85606 3.86315 Alpha virt. eigenvalues -- 3.88588 3.91007 3.91994 3.94870 3.95529 Alpha virt. eigenvalues -- 3.96564 3.99651 4.00097 4.00461 4.02404 Alpha virt. eigenvalues -- 4.02622 4.05649 4.06890 4.08289 4.10469 Alpha virt. eigenvalues -- 4.11323 4.11361 4.13031 4.13716 4.15342 Alpha virt. eigenvalues -- 4.17541 4.18125 4.20525 4.21566 4.23958 Alpha virt. eigenvalues -- 4.24171 4.25270 4.28795 4.31085 4.33169 Alpha virt. eigenvalues -- 4.35140 4.38309 4.39604 4.40613 4.42257 Alpha virt. eigenvalues -- 4.46209 4.47657 4.49259 4.50838 4.54645 Alpha virt. eigenvalues -- 4.57943 4.63165 4.66666 4.67834 4.68119 Alpha virt. eigenvalues -- 4.70671 4.71280 4.72438 4.76234 4.78588 Alpha virt. eigenvalues -- 4.79084 4.80183 4.84471 4.87005 4.89723 Alpha virt. eigenvalues -- 4.93477 5.00443 5.00917 5.03802 5.06319 Alpha virt. eigenvalues -- 5.09274 5.11407 5.14387 5.16415 5.19556 Alpha virt. eigenvalues -- 5.21991 5.23359 5.23881 5.28114 5.30321 Alpha virt. eigenvalues -- 5.33016 5.34381 5.37076 5.38086 5.39739 Alpha virt. eigenvalues -- 5.42563 5.44180 5.45907 5.48933 5.52330 Alpha virt. eigenvalues -- 5.58305 5.62044 5.62695 5.64238 5.66416 Alpha virt. eigenvalues -- 5.67518 5.69807 5.71330 5.75985 5.78031 Alpha virt. eigenvalues -- 5.84641 5.86980 6.00981 6.16088 6.23688 Alpha virt. eigenvalues -- 6.40934 6.44293 6.53618 6.67400 6.75013 Alpha virt. eigenvalues -- 6.83341 6.93216 6.96282 7.01216 7.03277 Alpha virt. eigenvalues -- 7.14273 7.29972 7.32379 7.62314 7.78091 Alpha virt. eigenvalues -- 23.29820 23.49940 23.66995 23.87868 23.91465 Alpha virt. eigenvalues -- 44.52599 44.70782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.844462 -0.138242 0.028014 -0.013958 -0.007343 0.047741 2 C -0.138242 5.753675 -0.486046 -0.005031 0.036369 0.183307 3 C 0.028014 -0.486046 6.994286 0.299725 0.302839 -0.218850 4 H -0.013958 -0.005031 0.299725 0.358430 -0.005775 -0.037993 5 H -0.007343 0.036369 0.302839 -0.005775 0.386502 0.035363 6 C 0.047741 0.183307 -0.218850 -0.037993 0.035363 5.644452 7 O -0.040613 0.029977 -0.006336 0.006961 -0.005989 -0.191652 8 H -0.049727 0.029761 -0.022968 0.023962 -0.003443 -0.013126 9 C 0.008266 -0.060842 0.125739 -0.048456 -0.019761 -0.204173 10 H 0.000257 -0.003622 -0.009323 0.001352 -0.007557 -0.057722 11 H -0.000793 0.013142 -0.028543 -0.011383 0.001681 -0.022789 12 H -0.000013 0.001727 -0.001440 -0.000534 -0.001041 -0.040749 13 C 0.019028 -0.073523 -0.135481 0.025381 -0.030358 -0.024627 14 H -0.003128 -0.036668 0.000989 -0.000178 -0.002040 -0.012367 15 H -0.000105 -0.038758 -0.007878 -0.000821 -0.008027 0.002080 16 H -0.008453 -0.042262 -0.000464 0.000210 -0.000531 -0.000975 17 H -0.010036 0.045953 -0.097019 0.003049 -0.004421 0.394725 7 8 9 10 11 12 1 O -0.040613 -0.049727 0.008266 0.000257 -0.000793 -0.000013 2 C 0.029977 0.029761 -0.060842 -0.003622 0.013142 0.001727 3 C -0.006336 -0.022968 0.125739 -0.009323 -0.028543 -0.001440 4 H 0.006961 0.023962 -0.048456 0.001352 -0.011383 -0.000534 5 H -0.005989 -0.003443 -0.019761 -0.007557 0.001681 -0.001041 6 C -0.191652 -0.013126 -0.204173 -0.057722 -0.022789 -0.040749 7 O 8.803012 0.149192 0.046543 0.003980 -0.006229 -0.005847 8 H 0.149192 0.534538 -0.037449 0.000015 0.000376 0.004312 9 C 0.046543 -0.037449 6.359163 0.417321 0.391763 0.400881 10 H 0.003980 0.000015 0.417321 0.333779 0.019509 0.021521 11 H -0.006229 0.000376 0.391763 0.019509 0.336398 0.024962 12 H -0.005847 0.004312 0.400881 0.021521 0.024962 0.313481 13 C -0.006804 0.009106 -0.006170 0.000715 0.000197 0.000295 14 H 0.002492 0.000080 -0.000838 0.000020 0.000073 -0.000011 15 H -0.000529 -0.000903 0.000039 0.000011 0.000158 -0.000045 16 H 0.000049 0.000334 -0.000024 0.000005 -0.000005 -0.000012 17 H -0.093725 0.026041 -0.083678 -0.003405 -0.001155 0.000306 13 14 15 16 17 1 O 0.019028 -0.003128 -0.000105 -0.008453 -0.010036 2 C -0.073523 -0.036668 -0.038758 -0.042262 0.045953 3 C -0.135481 0.000989 -0.007878 -0.000464 -0.097019 4 H 0.025381 -0.000178 -0.000821 0.000210 0.003049 5 H -0.030358 -0.002040 -0.008027 -0.000531 -0.004421 6 C -0.024627 -0.012367 0.002080 -0.000975 0.394725 7 O -0.006804 0.002492 -0.000529 0.000049 -0.093725 8 H 0.009106 0.000080 -0.000903 0.000334 0.026041 9 C -0.006170 -0.000838 0.000039 -0.000024 -0.083678 10 H 0.000715 0.000020 0.000011 0.000005 -0.003405 11 H 0.000197 0.000073 0.000158 -0.000005 -0.001155 12 H 0.000295 -0.000011 -0.000045 -0.000012 0.000306 13 C 6.044760 0.393860 0.409670 0.409046 -0.000451 14 H 0.393860 0.350925 0.012181 0.018829 0.002547 15 H 0.409670 0.012181 0.343370 0.026188 -0.001074 16 H 0.409046 0.018829 0.026188 0.306157 0.000232 17 H -0.000451 0.002547 -0.001074 0.000232 0.476335 Mulliken charges: 1 1 O -0.675357 2 C 0.791081 3 C -0.737245 4 H 0.405059 5 H 0.333531 6 C 0.517356 7 O -0.684482 8 H 0.349899 9 C -1.288323 10 H 0.283144 11 H 0.282637 12 H 0.282208 13 C -1.034645 14 H 0.273235 15 H 0.264445 16 H 0.291677 17 H 0.345778 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.675357 2 C 0.791081 3 C 0.001346 6 C 0.863134 7 O -0.334583 9 C -0.440333 13 C -0.205288 APT charges: 1 1 O -0.576671 2 C 0.905394 3 C -1.074422 4 H 0.566351 5 H 0.477563 6 C 0.408388 7 O -0.848322 8 H 0.567864 9 C -2.191710 10 H 0.488895 11 H 0.384875 12 H 0.701048 13 C -1.839406 14 H 0.366497 15 H 0.364534 16 H 0.765674 17 H 0.533447 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.576671 2 C 0.905394 3 C -0.030509 6 C 0.941834 7 O -0.280458 9 C -0.616891 13 C -0.342700 Electronic spatial extent (au): = 889.9803 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5777 Y= -5.0988 Z= 0.3435 Tot= 5.3484 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3997 YY= -51.3081 ZZ= -42.6213 XY= -0.2168 XZ= 1.7203 YZ= 0.7355 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0433 YY= -5.8651 ZZ= 2.8218 XY= -0.2168 XZ= 1.7203 YZ= 0.7355 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5447 YYY= -56.1348 ZZZ= 8.5951 XYY= -1.4411 XXY= -24.9347 XXZ= 6.2161 XZZ= -3.4146 YZZ= -13.9387 YYZ= 3.1637 XYZ= 2.7690 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -726.7697 YYYY= -286.9326 ZZZZ= -116.7424 XXXY= -17.8947 XXXZ= -7.0128 YYYX= -8.0905 YYYZ= 7.1832 ZZZX= -0.2379 ZZZY= 8.6749 XXYY= -197.4831 XXZZ= -144.5380 YYZZ= -71.1285 XXYZ= 5.3762 YYXZ= 3.3328 ZZXY= -3.7237 N-N= 3.242339539383D+02 E-N=-1.458967262136D+03 KE= 3.453631969856D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.669 0.463 84.347 0.034 -2.168 73.968 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.013093462 -0.001285483 -0.008045435 2 6 0.003778261 0.002558440 0.000508487 3 6 -0.001415623 0.005090107 0.003967162 4 1 0.004147667 0.000016030 0.001198718 5 1 -0.005067846 0.006047778 0.005789026 6 6 0.000529230 -0.004031515 -0.003007045 7 8 -0.008450606 -0.003946638 -0.000337861 8 1 -0.013138048 0.006879973 0.002462386 9 6 0.000025347 -0.001776911 -0.000563641 10 1 -0.000239452 -0.000470616 -0.000005954 11 1 -0.003443441 -0.001486700 -0.000530381 12 1 0.003824952 0.002708212 0.001372909 13 6 0.002227806 -0.001785462 -0.000085211 14 1 0.000659718 -0.002004781 -0.000199971 15 1 0.000153865 -0.001877039 -0.000133738 16 1 0.002706481 -0.001577370 0.001073351 17 1 0.000608229 -0.003058025 -0.003462801 ------------------------------------------------------------------- Cartesian Forces: Max 0.013138048 RMS 0.004074058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 40 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09986 NET REACTION COORDINATE UP TO THIS POINT = 0.99945 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.451738 1.508985 -0.525545 2 6 0 1.338079 0.309470 -0.321933 3 6 0 0.065410 -0.379861 -0.697715 4 1 0 -0.272694 -0.075768 -1.691361 5 1 0 0.157959 -1.468354 -0.668311 6 6 0 -0.977212 0.237860 0.296449 7 8 0 -0.969194 1.639021 0.133326 8 1 0 -0.060178 1.868729 -0.166960 9 6 0 -2.339848 -0.339007 -0.021203 10 1 0 -2.618438 -0.060106 -1.037624 11 1 0 -2.261006 -1.422608 0.040157 12 1 0 -3.128348 -0.011371 0.656313 13 6 0 2.381674 -0.363246 0.504797 14 1 0 2.297957 0.062795 1.507776 15 1 0 2.284933 -1.440975 0.550797 16 1 0 3.349163 -0.068478 0.107192 17 1 0 -0.699998 0.002916 1.333845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.221971 0.000000 3 C 2.349316 1.495351 0.000000 4 H 2.616149 2.149030 1.092757 0.000000 5 H 3.249430 2.161786 1.092816 1.780839 0.000000 6 C 2.862033 2.397519 1.567483 2.132158 2.265070 7 O 2.512356 2.701569 2.415971 2.599057 3.401305 8 H 1.594957 2.100102 2.313791 2.479925 3.381577 9 C 4.248007 3.746746 2.498921 2.670553 2.816596 10 H 4.392107 4.037676 2.724119 2.435186 3.134954 11 H 4.764318 4.010563 2.654051 2.960661 2.520994 12 H 4.968446 4.583543 3.488447 3.697361 3.831088 13 C 2.330587 1.491684 2.609864 3.457083 2.746335 14 H 2.634757 2.080877 3.169290 4.106327 3.414581 15 H 3.248844 2.173073 2.758809 3.665039 2.451732 16 H 2.547345 2.090802 3.395272 4.043846 3.569992 17 H 3.218003 2.643735 2.204450 3.056247 2.628565 6 7 8 9 10 6 C 0.000000 7 O 1.410646 0.000000 8 H 1.927546 0.984504 0.000000 9 C 1.513425 2.411466 3.176829 0.000000 10 H 2.135921 2.641621 3.320114 1.090189 0.000000 11 H 2.114466 3.324309 3.964775 1.088197 1.773635 12 H 2.195223 2.767536 3.691371 1.090002 1.769691 13 C 3.418605 3.921145 3.375739 4.750793 5.241381 14 H 3.496384 3.879159 3.409830 4.899843 5.537609 15 H 3.677604 4.500000 4.119328 4.788540 5.336003 16 H 4.341335 4.643753 3.930844 5.696887 6.076425 17 H 1.099198 2.047083 2.478516 2.154570 3.050942 11 12 13 14 15 11 H 0.000000 12 H 1.767348 0.000000 13 C 4.784623 5.523325 0.000000 14 H 5.014426 5.493203 1.092926 0.000000 15 H 4.574565 5.599867 1.083039 1.782499 0.000000 16 H 5.771669 6.500996 1.086745 1.756104 1.792518 17 H 2.478405 2.521137 3.212180 3.003594 3.407022 16 17 16 H 0.000000 17 H 4.231487 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8905715 1.7882245 1.4956153 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.8989156428 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.451738 1.508985 -0.525545 2 C 2 1.9255 1.100 1.338079 0.309470 -0.321933 3 C 3 1.9255 1.100 0.065410 -0.379861 -0.697715 4 H 4 1.4430 1.100 -0.272694 -0.075768 -1.691361 5 H 5 1.4430 1.100 0.157959 -1.468354 -0.668311 6 C 6 1.9255 1.100 -0.977212 0.237860 0.296449 7 O 7 1.7500 1.100 -0.969194 1.639021 0.133326 8 H 8 1.4430 1.100 -0.060178 1.868729 -0.166960 9 C 9 1.9255 1.100 -2.339848 -0.339007 -0.021203 10 H 10 1.4430 1.100 -2.618438 -0.060106 -1.037624 11 H 11 1.4430 1.100 -2.261006 -1.422608 0.040157 12 H 12 1.4430 1.100 -3.128348 -0.011371 0.656313 13 C 13 1.9255 1.100 2.381674 -0.363246 0.504797 14 H 14 1.4430 1.100 2.297957 0.062795 1.507776 15 H 15 1.4430 1.100 2.284933 -1.440975 0.550797 16 H 16 1.4430 1.100 3.349163 -0.068478 0.107192 17 H 17 1.4430 1.100 -0.699998 0.002916 1.333845 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.50D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.003670 -0.001631 -0.002716 Rot= 1.000000 0.000714 -0.000021 -0.000145 Ang= 0.08 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5140443. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1293. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1286 1129. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1293. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1293 884. Error on total polarization charges = 0.01156 SCF Done: E(RM062X) = -346.986024932 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10265682D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63770 -19.61027 -10.64899 -10.60207 -10.55168 Alpha occ. eigenvalues -- -10.54358 -10.52713 -1.20061 -1.13609 -0.89992 Alpha occ. eigenvalues -- -0.85038 -0.80524 -0.68539 -0.64011 -0.60334 Alpha occ. eigenvalues -- -0.56780 -0.55526 -0.52754 -0.50631 -0.48979 Alpha occ. eigenvalues -- -0.46599 -0.45370 -0.44994 -0.43792 -0.42478 Alpha occ. eigenvalues -- -0.40929 -0.34684 -0.33680 Alpha virt. eigenvalues -- -0.00484 0.01479 0.03258 0.03590 0.03851 Alpha virt. eigenvalues -- 0.05818 0.06528 0.07032 0.07770 0.08111 Alpha virt. eigenvalues -- 0.09939 0.10590 0.10709 0.12557 0.13251 Alpha virt. eigenvalues -- 0.13614 0.13933 0.15089 0.15456 0.16635 Alpha virt. eigenvalues -- 0.17378 0.18471 0.18940 0.19767 0.20537 Alpha virt. eigenvalues -- 0.21348 0.22108 0.22387 0.23593 0.24162 Alpha virt. eigenvalues -- 0.24771 0.25642 0.25812 0.25985 0.26424 Alpha virt. eigenvalues -- 0.26819 0.27439 0.28559 0.29046 0.29326 Alpha virt. eigenvalues -- 0.30028 0.30638 0.30832 0.30869 0.31270 Alpha virt. eigenvalues -- 0.31942 0.32734 0.33026 0.33489 0.33732 Alpha virt. eigenvalues -- 0.34226 0.35044 0.36380 0.36529 0.37418 Alpha virt. eigenvalues -- 0.38112 0.38463 0.39050 0.39557 0.40453 Alpha virt. eigenvalues -- 0.40801 0.41395 0.42164 0.42352 0.42677 Alpha virt. eigenvalues -- 0.43678 0.43871 0.44359 0.45257 0.46070 Alpha virt. eigenvalues -- 0.47149 0.47674 0.48220 0.48842 0.50250 Alpha virt. eigenvalues -- 0.50581 0.51014 0.51144 0.52405 0.53752 Alpha virt. eigenvalues -- 0.54406 0.55146 0.55316 0.57077 0.57635 Alpha virt. eigenvalues -- 0.57949 0.59217 0.59457 0.60395 0.61651 Alpha virt. eigenvalues -- 0.62224 0.63658 0.64251 0.64631 0.66292 Alpha virt. eigenvalues -- 0.66561 0.66969 0.68514 0.69106 0.69714 Alpha virt. eigenvalues -- 0.70545 0.71431 0.72396 0.72802 0.73414 Alpha virt. eigenvalues -- 0.73827 0.74745 0.75906 0.76118 0.77184 Alpha virt. eigenvalues -- 0.77311 0.77910 0.79438 0.79923 0.81137 Alpha virt. eigenvalues -- 0.81346 0.82140 0.83284 0.84181 0.86979 Alpha virt. eigenvalues -- 0.87184 0.88256 0.90211 0.91873 0.93405 Alpha virt. eigenvalues -- 0.94918 0.97612 0.98473 0.99047 1.00434 Alpha virt. eigenvalues -- 1.01540 1.02609 1.03608 1.06069 1.07422 Alpha virt. eigenvalues -- 1.08448 1.08794 1.13520 1.13822 1.14922 Alpha virt. eigenvalues -- 1.16717 1.18246 1.19729 1.19999 1.22490 Alpha virt. eigenvalues -- 1.23000 1.24264 1.25206 1.26956 1.27614 Alpha virt. eigenvalues -- 1.28846 1.29275 1.32427 1.32869 1.34547 Alpha virt. eigenvalues -- 1.35457 1.36584 1.39168 1.39645 1.40549 Alpha virt. eigenvalues -- 1.41603 1.44087 1.44610 1.46033 1.46756 Alpha virt. eigenvalues -- 1.48835 1.50141 1.50465 1.54548 1.55172 Alpha virt. eigenvalues -- 1.58133 1.60093 1.61169 1.62828 1.64578 Alpha virt. eigenvalues -- 1.64976 1.66360 1.67420 1.67960 1.68269 Alpha virt. eigenvalues -- 1.68939 1.70910 1.71840 1.73565 1.75096 Alpha virt. eigenvalues -- 1.77334 1.79373 1.83139 1.87210 1.89858 Alpha virt. eigenvalues -- 1.90888 1.93243 1.97445 1.99121 2.01798 Alpha virt. eigenvalues -- 2.02223 2.05353 2.10637 2.13130 2.15033 Alpha virt. eigenvalues -- 2.17355 2.18292 2.20385 2.25462 2.27204 Alpha virt. eigenvalues -- 2.29411 2.33998 2.38155 2.39257 2.42574 Alpha virt. eigenvalues -- 2.44945 2.48171 2.49292 2.53480 2.55749 Alpha virt. eigenvalues -- 2.62120 2.64876 2.67119 2.68612 2.72418 Alpha virt. eigenvalues -- 2.76494 2.79806 2.80315 2.81632 2.85417 Alpha virt. eigenvalues -- 2.86453 2.87817 2.88399 2.89028 2.90360 Alpha virt. eigenvalues -- 2.92344 2.93745 2.96047 2.97916 3.00387 Alpha virt. eigenvalues -- 3.00952 3.03438 3.04524 3.06040 3.06270 Alpha virt. eigenvalues -- 3.08777 3.09524 3.12014 3.13285 3.13617 Alpha virt. eigenvalues -- 3.15639 3.17092 3.17998 3.20246 3.22432 Alpha virt. eigenvalues -- 3.22529 3.24118 3.25858 3.28578 3.28865 Alpha virt. eigenvalues -- 3.30148 3.32122 3.33593 3.35215 3.35950 Alpha virt. eigenvalues -- 3.36968 3.39121 3.41247 3.43244 3.43812 Alpha virt. eigenvalues -- 3.45132 3.47257 3.47978 3.50012 3.50933 Alpha virt. eigenvalues -- 3.51789 3.54868 3.55187 3.57108 3.57841 Alpha virt. eigenvalues -- 3.59831 3.60637 3.61898 3.63805 3.65325 Alpha virt. eigenvalues -- 3.67411 3.70941 3.73576 3.75044 3.77605 Alpha virt. eigenvalues -- 3.79046 3.81110 3.83957 3.85709 3.86498 Alpha virt. eigenvalues -- 3.88449 3.90966 3.92164 3.94726 3.95593 Alpha virt. eigenvalues -- 3.96614 3.99626 4.00278 4.00805 4.02563 Alpha virt. eigenvalues -- 4.02847 4.05840 4.06862 4.08244 4.10281 Alpha virt. eigenvalues -- 4.11231 4.11446 4.13002 4.13653 4.15356 Alpha virt. eigenvalues -- 4.17760 4.18186 4.20514 4.21639 4.24028 Alpha virt. eigenvalues -- 4.24632 4.24956 4.28698 4.31170 4.33188 Alpha virt. eigenvalues -- 4.35367 4.38305 4.39517 4.41138 4.42324 Alpha virt. eigenvalues -- 4.46725 4.47772 4.49601 4.51231 4.54620 Alpha virt. eigenvalues -- 4.57882 4.62881 4.66839 4.67776 4.68243 Alpha virt. eigenvalues -- 4.69188 4.70496 4.72404 4.76028 4.78853 Alpha virt. eigenvalues -- 4.79760 4.80762 4.84604 4.86948 4.90211 Alpha virt. eigenvalues -- 4.93835 5.00593 5.01181 5.04619 5.06727 Alpha virt. eigenvalues -- 5.09736 5.11668 5.14727 5.16496 5.19711 Alpha virt. eigenvalues -- 5.21815 5.23800 5.24256 5.27915 5.30106 Alpha virt. eigenvalues -- 5.31877 5.34387 5.37193 5.38069 5.39755 Alpha virt. eigenvalues -- 5.42382 5.44904 5.46363 5.48657 5.52713 Alpha virt. eigenvalues -- 5.58978 5.60864 5.62506 5.64176 5.66121 Alpha virt. eigenvalues -- 5.67412 5.69863 5.71510 5.75755 5.77893 Alpha virt. eigenvalues -- 5.81325 5.85693 6.01025 6.16276 6.23293 Alpha virt. eigenvalues -- 6.40786 6.44689 6.54309 6.65399 6.73985 Alpha virt. eigenvalues -- 6.81454 6.92121 6.95744 7.00884 7.01886 Alpha virt. eigenvalues -- 7.13607 7.29157 7.30867 7.58775 7.75125 Alpha virt. eigenvalues -- 23.30767 23.49767 23.67873 23.87736 23.92044 Alpha virt. eigenvalues -- 44.52112 44.69394 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.840979 -0.146702 0.032423 -0.013381 -0.007796 0.051765 2 C -0.146702 5.784308 -0.496598 -0.004460 0.036988 0.182170 3 C 0.032423 -0.496598 7.026516 0.301793 0.300098 -0.229528 4 H -0.013381 -0.004460 0.301793 0.360683 -0.007130 -0.042651 5 H -0.007796 0.036988 0.300098 -0.007130 0.388861 0.035617 6 C 0.051765 0.182170 -0.229528 -0.042651 0.035617 5.654061 7 O -0.026178 0.028270 -0.009389 0.007372 -0.006495 -0.184720 8 H -0.052956 0.029575 -0.020578 0.023781 -0.002664 -0.022070 9 C 0.008205 -0.059579 0.120563 -0.050057 -0.019777 -0.193681 10 H 0.000180 -0.003014 -0.010499 0.002276 -0.008018 -0.056671 11 H -0.000814 0.012951 -0.029605 -0.011646 0.002254 -0.021304 12 H 0.000008 0.001459 -0.000626 -0.000466 -0.001054 -0.039128 13 C 0.018560 -0.086402 -0.135456 0.025487 -0.031325 -0.028584 14 H -0.003853 -0.037061 0.001374 -0.000222 -0.001962 -0.012150 15 H -0.000737 -0.037441 -0.007972 -0.000860 -0.008367 0.002005 16 H -0.008413 -0.041236 -0.000255 0.000056 -0.000407 -0.001021 17 H -0.010605 0.045259 -0.098109 0.003920 -0.005209 0.389841 7 8 9 10 11 12 1 O -0.026178 -0.052956 0.008205 0.000180 -0.000814 0.000008 2 C 0.028270 0.029575 -0.059579 -0.003014 0.012951 0.001459 3 C -0.009389 -0.020578 0.120563 -0.010499 -0.029605 -0.000626 4 H 0.007372 0.023781 -0.050057 0.002276 -0.011646 -0.000466 5 H -0.006495 -0.002664 -0.019777 -0.008018 0.002254 -0.001054 6 C -0.184720 -0.022070 -0.193681 -0.056671 -0.021304 -0.039128 7 O 8.792315 0.147801 0.045913 0.004068 -0.006224 -0.006031 8 H 0.147801 0.540859 -0.037805 -0.000145 0.000339 0.004396 9 C 0.045913 -0.037805 6.364527 0.415993 0.392118 0.399322 10 H 0.004068 -0.000145 0.415993 0.331308 0.019460 0.021944 11 H -0.006224 0.000339 0.392118 0.019460 0.333382 0.024588 12 H -0.006031 0.004396 0.399322 0.021944 0.024588 0.312480 13 C -0.007785 0.010822 -0.006494 0.000760 0.000157 0.000265 14 H 0.002242 0.000087 -0.000782 0.000019 0.000069 -0.000012 15 H -0.000412 -0.000886 0.000037 0.000014 0.000164 -0.000045 16 H -0.000003 0.000258 -0.000014 0.000004 -0.000001 -0.000012 17 H -0.099495 0.028654 -0.083295 -0.003524 -0.001042 0.000659 13 14 15 16 17 1 O 0.018560 -0.003853 -0.000737 -0.008413 -0.010605 2 C -0.086402 -0.037061 -0.037441 -0.041236 0.045259 3 C -0.135456 0.001374 -0.007972 -0.000255 -0.098109 4 H 0.025487 -0.000222 -0.000860 0.000056 0.003920 5 H -0.031325 -0.001962 -0.008367 -0.000407 -0.005209 6 C -0.028584 -0.012150 0.002005 -0.001021 0.389841 7 O -0.007785 0.002242 -0.000412 -0.000003 -0.099495 8 H 0.010822 0.000087 -0.000886 0.000258 0.028654 9 C -0.006494 -0.000782 0.000037 -0.000014 -0.083295 10 H 0.000760 0.000019 0.000014 0.000004 -0.003524 11 H 0.000157 0.000069 0.000164 -0.000001 -0.001042 12 H 0.000265 -0.000012 -0.000045 -0.000012 0.000659 13 C 6.056595 0.395077 0.409098 0.408436 0.001524 14 H 0.395077 0.351515 0.011529 0.019085 0.002651 15 H 0.409098 0.011529 0.344599 0.026192 -0.001105 16 H 0.408436 0.019085 0.026192 0.304770 0.000208 17 H 0.001524 0.002651 -0.001105 0.000208 0.479822 Mulliken charges: 1 1 O -0.680685 2 C 0.791512 3 C -0.744152 4 H 0.405505 5 H 0.336386 6 C 0.516047 7 O -0.681248 8 H 0.350533 9 C -1.295195 10 H 0.285844 11 H 0.285156 12 H 0.282252 13 C -1.030734 14 H 0.272393 15 H 0.264184 16 H 0.292355 17 H 0.349846 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.680685 2 C 0.791512 3 C -0.002261 6 C 0.865892 7 O -0.330715 9 C -0.441942 13 C -0.201802 Electronic spatial extent (au): = 893.2451 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5029 Y= -5.0429 Z= 0.3962 Tot= 5.2769 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6546 YY= -51.1339 ZZ= -42.6757 XY= -0.3205 XZ= 1.7922 YZ= 0.8088 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8335 YY= -5.6458 ZZ= 2.8123 XY= -0.3205 XZ= 1.7922 YZ= 0.8088 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.1443 YYY= -55.5018 ZZZ= 8.8507 XYY= -1.8380 XXY= -25.2054 XXZ= 6.4002 XZZ= -3.5923 YZZ= -13.9643 YYZ= 3.4148 XYZ= 2.9158 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -733.2296 YYYY= -285.0293 ZZZZ= -116.8441 XXXY= -18.7397 XXXZ= -6.3906 YYYX= -8.8797 YYYZ= 8.0964 ZZZX= 0.1300 ZZZY= 9.4931 XXYY= -198.6091 XXZZ= -145.4993 YYZZ= -71.1163 XXYZ= 5.9012 YYXZ= 3.7554 ZZXY= -3.9581 N-N= 3.238989156428D+02 E-N=-1.458305242284D+03 KE= 3.453803841938D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.905 0.703 84.102 0.186 -2.445 73.851 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.009821544 -0.000771138 -0.007189256 2 6 0.003461275 0.001861250 -0.000081284 3 6 0.000203896 0.003786049 0.002319488 4 1 0.003696818 0.000573318 0.000632157 5 1 -0.003930413 0.004473249 0.005422996 6 6 -0.000368618 -0.002412818 -0.001682479 7 8 -0.007323906 -0.002001657 -0.000191830 8 1 -0.010880291 0.006049488 0.002055082 9 6 -0.000184935 -0.001779388 -0.000564009 10 1 -0.000424919 -0.000543923 -0.000097584 11 1 -0.003390516 -0.001823378 -0.000416814 12 1 0.003298233 0.002327525 0.001222846 13 6 0.001917751 -0.001428857 0.000019032 14 1 0.000822452 -0.002082924 0.000115957 15 1 0.000145808 -0.001524141 -0.000265766 16 1 0.002593436 -0.001791959 0.001230983 17 1 0.000542385 -0.002910695 -0.002529518 ------------------------------------------------------------------- Cartesian Forces: Max 0.010880291 RMS 0.003329762 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 40 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 1.09936 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.472250 1.507756 -0.542133 2 6 0 1.346013 0.313296 -0.322628 3 6 0 0.066455 -0.371671 -0.692992 4 1 0 -0.264043 -0.073948 -1.690426 5 1 0 0.149660 -1.458965 -0.655650 6 6 0 -0.978163 0.232994 0.292882 7 8 0 -0.985390 1.635745 0.133063 8 1 0 -0.084594 1.882545 -0.162276 9 6 0 -2.340352 -0.343143 -0.022500 10 1 0 -2.619700 -0.061574 -1.037910 11 1 0 -2.269131 -1.427133 0.039294 12 1 0 -3.121012 -0.006168 0.659094 13 6 0 2.386078 -0.366340 0.504900 14 1 0 2.300111 0.057656 1.508387 15 1 0 2.285238 -1.444268 0.549963 16 1 0 3.355433 -0.073078 0.110399 17 1 0 -0.698852 -0.003705 1.328534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.221005 0.000000 3 C 2.351864 1.497871 0.000000 4 H 2.614398 2.147815 1.092128 0.000000 5 H 3.250163 2.164040 1.091111 1.777690 0.000000 6 C 2.885618 2.405638 1.558459 2.130185 2.243752 7 O 2.551914 2.718817 2.412149 2.601634 3.389341 8 H 1.645758 2.129528 2.320768 2.489037 3.385850 9 C 4.269868 3.756364 2.498618 2.676845 2.801088 10 H 4.410515 4.047102 2.725905 2.444391 3.125409 11 H 4.790570 4.028566 2.665559 2.973789 2.516845 12 H 4.983268 4.584773 3.481619 3.699608 3.812671 13 C 2.333152 1.492797 2.610675 3.453707 2.746320 14 H 2.644386 2.080450 3.165377 4.101781 3.406998 15 H 3.250857 2.175452 2.760145 3.660048 2.452430 16 H 2.543858 2.091546 3.398819 4.042719 3.575541 17 H 3.239999 2.647319 2.192637 3.050919 2.602832 6 7 8 9 10 6 C 0.000000 7 O 1.411844 0.000000 8 H 1.930454 0.979576 0.000000 9 C 1.512269 2.403355 3.172013 0.000000 10 H 2.133640 2.631167 3.312567 1.090126 0.000000 11 H 2.118237 3.322350 3.970744 1.088084 1.774266 12 H 2.187032 2.744716 3.669021 1.089748 1.770369 13 C 3.423781 3.938706 3.406879 4.755820 5.246996 14 H 3.500754 3.895690 3.436300 4.902872 5.540974 15 H 3.678191 4.511906 4.146212 4.789183 5.337753 16 H 4.348222 4.665119 3.966433 5.703732 6.084485 17 H 1.098461 2.049159 2.481485 2.152912 3.048453 11 12 13 14 15 11 H 0.000000 12 H 1.768897 0.000000 13 C 4.797191 5.521009 0.000000 14 H 5.024023 5.487617 1.092771 0.000000 15 H 4.582942 5.595318 1.083572 1.781733 0.000000 16 H 5.785693 6.499990 1.086868 1.756464 1.794072 17 H 2.480738 2.512969 3.213513 3.004978 3.403849 16 17 16 H 0.000000 17 H 4.233898 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8927257 1.7753370 1.4868911 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 323.4324139671 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.472250 1.507756 -0.542133 2 C 2 1.9255 1.100 1.346013 0.313296 -0.322628 3 C 3 1.9255 1.100 0.066455 -0.371671 -0.692992 4 H 4 1.4430 1.100 -0.264043 -0.073948 -1.690426 5 H 5 1.4430 1.100 0.149660 -1.458965 -0.655650 6 C 6 1.9255 1.100 -0.978163 0.232994 0.292882 7 O 7 1.7500 1.100 -0.985390 1.635745 0.133063 8 H 8 1.4430 1.100 -0.084594 1.882545 -0.162276 9 C 9 1.9255 1.100 -2.340352 -0.343143 -0.022500 10 H 10 1.4430 1.100 -2.619700 -0.061574 -1.037910 11 H 11 1.4430 1.100 -2.269131 -1.427133 0.039294 12 H 12 1.4430 1.100 -3.121012 -0.006168 0.659094 13 C 13 1.9255 1.100 2.386078 -0.366340 0.504900 14 H 14 1.4430 1.100 2.300111 0.057656 1.508387 15 H 15 1.4430 1.100 2.285238 -1.444268 0.549963 16 H 16 1.4430 1.100 3.355433 -0.073078 0.110399 17 H 17 1.4430 1.100 -0.698852 -0.003705 1.328534 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.51D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.003294 -0.000941 -0.003060 Rot= 1.000000 0.000776 -0.000081 -0.000184 Ang= 0.09 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5179788. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1303. Iteration 1 A*A^-1 deviation from orthogonality is 1.40D-15 for 1310 1307. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1303. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1235 623. Error on total polarization charges = 0.01154 SCF Done: E(RM062X) = -346.988186629 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11112564D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63705 -19.61236 -10.64835 -10.60130 -10.55067 Alpha occ. eigenvalues -- -10.54334 -10.52698 -1.19855 -1.13841 -0.90019 Alpha occ. eigenvalues -- -0.85053 -0.80514 -0.68603 -0.63888 -0.60243 Alpha occ. eigenvalues -- -0.56730 -0.55614 -0.52782 -0.50605 -0.48979 Alpha occ. eigenvalues -- -0.46583 -0.45402 -0.45011 -0.43813 -0.42541 Alpha occ. eigenvalues -- -0.40913 -0.34802 -0.33714 Alpha virt. eigenvalues -- -0.00389 0.01469 0.03260 0.03593 0.03834 Alpha virt. eigenvalues -- 0.05819 0.06516 0.07032 0.07761 0.08113 Alpha virt. eigenvalues -- 0.09922 0.10560 0.10708 0.12555 0.13226 Alpha virt. eigenvalues -- 0.13615 0.13947 0.15072 0.15481 0.16614 Alpha virt. eigenvalues -- 0.17372 0.18429 0.18939 0.19690 0.20549 Alpha virt. eigenvalues -- 0.21337 0.22064 0.22413 0.23666 0.24153 Alpha virt. eigenvalues -- 0.24804 0.25579 0.25829 0.25962 0.26419 Alpha virt. eigenvalues -- 0.26818 0.27403 0.28608 0.29017 0.29330 Alpha virt. eigenvalues -- 0.30025 0.30627 0.30825 0.30873 0.31293 Alpha virt. eigenvalues -- 0.31934 0.32718 0.33006 0.33475 0.33802 Alpha virt. eigenvalues -- 0.34198 0.35031 0.36278 0.36531 0.37382 Alpha virt. eigenvalues -- 0.38105 0.38368 0.39101 0.39525 0.40381 Alpha virt. eigenvalues -- 0.40797 0.41402 0.42197 0.42385 0.42645 Alpha virt. eigenvalues -- 0.43663 0.43834 0.44382 0.45321 0.46024 Alpha virt. eigenvalues -- 0.47073 0.47609 0.48266 0.48875 0.50109 Alpha virt. eigenvalues -- 0.50576 0.51019 0.51184 0.52400 0.53708 Alpha virt. eigenvalues -- 0.54347 0.55194 0.55310 0.57058 0.57648 Alpha virt. eigenvalues -- 0.57887 0.59052 0.59419 0.60353 0.61745 Alpha virt. eigenvalues -- 0.62147 0.63588 0.64386 0.64633 0.66129 Alpha virt. eigenvalues -- 0.66628 0.67066 0.68522 0.69168 0.69727 Alpha virt. eigenvalues -- 0.70665 0.71427 0.72409 0.72800 0.73336 Alpha virt. eigenvalues -- 0.73748 0.74750 0.75953 0.76120 0.77187 Alpha virt. eigenvalues -- 0.77510 0.77864 0.79415 0.79982 0.81228 Alpha virt. eigenvalues -- 0.81295 0.81990 0.83196 0.84065 0.87085 Alpha virt. eigenvalues -- 0.87164 0.88104 0.90243 0.91950 0.93340 Alpha virt. eigenvalues -- 0.94884 0.97574 0.98434 0.99003 1.00129 Alpha virt. eigenvalues -- 1.01532 1.02620 1.03694 1.06051 1.07607 Alpha virt. eigenvalues -- 1.08233 1.08806 1.13506 1.13930 1.14874 Alpha virt. eigenvalues -- 1.16605 1.18133 1.19735 1.20073 1.22442 Alpha virt. eigenvalues -- 1.22960 1.24126 1.25273 1.26731 1.27676 Alpha virt. eigenvalues -- 1.28707 1.29202 1.32406 1.32977 1.34448 Alpha virt. eigenvalues -- 1.35546 1.36563 1.39342 1.39632 1.40319 Alpha virt. eigenvalues -- 1.41614 1.43716 1.44521 1.45624 1.46835 Alpha virt. eigenvalues -- 1.48919 1.50145 1.50560 1.54605 1.55074 Alpha virt. eigenvalues -- 1.58162 1.59439 1.61383 1.62894 1.64378 Alpha virt. eigenvalues -- 1.64871 1.66120 1.67470 1.67824 1.68254 Alpha virt. eigenvalues -- 1.69013 1.70877 1.71762 1.73593 1.75306 Alpha virt. eigenvalues -- 1.77428 1.79396 1.83406 1.87144 1.89714 Alpha virt. eigenvalues -- 1.90976 1.93292 1.97408 1.99095 2.01704 Alpha virt. eigenvalues -- 2.01883 2.05437 2.10605 2.12846 2.14841 Alpha virt. eigenvalues -- 2.17120 2.18147 2.20202 2.25442 2.27382 Alpha virt. eigenvalues -- 2.29202 2.33679 2.38223 2.39426 2.42447 Alpha virt. eigenvalues -- 2.45107 2.47943 2.48537 2.53262 2.55799 Alpha virt. eigenvalues -- 2.62242 2.65210 2.67151 2.68411 2.72609 Alpha virt. eigenvalues -- 2.76666 2.79651 2.80029 2.81503 2.85259 Alpha virt. eigenvalues -- 2.86320 2.87657 2.88276 2.89037 2.90305 Alpha virt. eigenvalues -- 2.92075 2.93882 2.96096 2.97561 3.00484 Alpha virt. eigenvalues -- 3.00918 3.03227 3.04339 3.05925 3.06278 Alpha virt. eigenvalues -- 3.08779 3.09449 3.12038 3.13233 3.13662 Alpha virt. eigenvalues -- 3.15688 3.17101 3.17781 3.20556 3.21788 Alpha virt. eigenvalues -- 3.22494 3.24108 3.25962 3.28469 3.28709 Alpha virt. eigenvalues -- 3.30227 3.32088 3.33712 3.35333 3.36252 Alpha virt. eigenvalues -- 3.37191 3.39350 3.41491 3.43130 3.43830 Alpha virt. eigenvalues -- 3.44928 3.47433 3.48053 3.50161 3.51170 Alpha virt. eigenvalues -- 3.51797 3.54712 3.55018 3.57046 3.57484 Alpha virt. eigenvalues -- 3.59749 3.60724 3.62272 3.63671 3.65532 Alpha virt. eigenvalues -- 3.67423 3.71279 3.73239 3.75428 3.77209 Alpha virt. eigenvalues -- 3.78988 3.80513 3.83921 3.85745 3.86606 Alpha virt. eigenvalues -- 3.88226 3.90720 3.92212 3.94331 3.95541 Alpha virt. eigenvalues -- 3.96711 3.99526 4.00412 4.01073 4.02480 Alpha virt. eigenvalues -- 4.03168 4.05988 4.06793 4.08160 4.09922 Alpha virt. eigenvalues -- 4.11125 4.11471 4.12944 4.13551 4.15183 Alpha virt. eigenvalues -- 4.17802 4.18385 4.20394 4.21649 4.23786 Alpha virt. eigenvalues -- 4.24270 4.25420 4.28590 4.31078 4.33157 Alpha virt. eigenvalues -- 4.35354 4.38257 4.39252 4.41365 4.42389 Alpha virt. eigenvalues -- 4.46950 4.47897 4.49659 4.51458 4.54457 Alpha virt. eigenvalues -- 4.57807 4.62197 4.66486 4.67024 4.68391 Alpha virt. eigenvalues -- 4.68595 4.69884 4.72323 4.75918 4.78879 Alpha virt. eigenvalues -- 4.80388 4.81155 4.84753 4.86917 4.90635 Alpha virt. eigenvalues -- 4.94113 5.00560 5.01378 5.05130 5.07258 Alpha virt. eigenvalues -- 5.10045 5.11753 5.14941 5.16667 5.19700 Alpha virt. eigenvalues -- 5.21559 5.23830 5.24633 5.27367 5.29869 Alpha virt. eigenvalues -- 5.31248 5.34371 5.37232 5.38093 5.39618 Alpha virt. eigenvalues -- 5.42084 5.45446 5.46626 5.48319 5.52966 Alpha virt. eigenvalues -- 5.58251 5.59564 5.62421 5.64100 5.65708 Alpha virt. eigenvalues -- 5.67349 5.69817 5.71575 5.75012 5.77018 Alpha virt. eigenvalues -- 5.79641 5.85374 6.00955 6.16377 6.22872 Alpha virt. eigenvalues -- 6.40682 6.45592 6.54710 6.63715 6.73039 Alpha virt. eigenvalues -- 6.79469 6.91444 6.95142 6.99800 7.00877 Alpha virt. eigenvalues -- 7.13213 7.27892 7.29809 7.55544 7.72651 Alpha virt. eigenvalues -- 23.31407 23.49337 23.68448 23.87404 23.92374 Alpha virt. eigenvalues -- 44.51650 44.68251 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.838227 -0.155093 0.036712 -0.011798 -0.008205 0.054660 2 C -0.155093 5.812071 -0.504264 -0.004961 0.037311 0.178531 3 C 0.036712 -0.504264 7.046935 0.303895 0.299370 -0.235891 4 H -0.011798 -0.004961 0.303895 0.361120 -0.008110 -0.045143 5 H -0.008205 0.037311 0.299370 -0.008110 0.390432 0.035461 6 C 0.054660 0.178531 -0.235891 -0.045143 0.035461 5.662273 7 O -0.014075 0.025903 -0.011968 0.007791 -0.006917 -0.177950 8 H -0.054822 0.029405 -0.018065 0.022908 -0.001852 -0.029039 9 C 0.008146 -0.057894 0.115192 -0.050823 -0.019617 -0.185100 10 H 0.000089 -0.002333 -0.011548 0.003072 -0.008365 -0.055456 11 H -0.000831 0.012581 -0.030378 -0.011924 0.002758 -0.020267 12 H 0.000039 0.001155 0.000047 -0.000385 -0.001116 -0.037218 13 C 0.017819 -0.095646 -0.136148 0.025028 -0.032411 -0.031253 14 H -0.004452 -0.037596 0.001842 -0.000271 -0.001894 -0.011891 15 H -0.001284 -0.036255 -0.007986 -0.000880 -0.008712 0.001843 16 H -0.008490 -0.040107 0.000016 -0.000066 -0.000309 -0.001057 17 H -0.010892 0.044305 -0.096816 0.004721 -0.005945 0.384206 7 8 9 10 11 12 1 O -0.014075 -0.054822 0.008146 0.000089 -0.000831 0.000039 2 C 0.025903 0.029405 -0.057894 -0.002333 0.012581 0.001155 3 C -0.011968 -0.018065 0.115192 -0.011548 -0.030378 0.000047 4 H 0.007791 0.022908 -0.050823 0.003072 -0.011924 -0.000385 5 H -0.006917 -0.001852 -0.019617 -0.008365 0.002758 -0.001116 6 C -0.177950 -0.029039 -0.185100 -0.055456 -0.020267 -0.037218 7 O 8.784011 0.146266 0.044911 0.004050 -0.006147 -0.006189 8 H 0.146266 0.545190 -0.037859 -0.000315 0.000284 0.004430 9 C 0.044911 -0.037859 6.366663 0.414799 0.393052 0.397789 10 H 0.004050 -0.000315 0.414799 0.328824 0.019518 0.022396 11 H -0.006147 0.000284 0.393052 0.019518 0.330588 0.024068 12 H -0.006189 0.004430 0.397789 0.022396 0.024068 0.311091 13 C -0.008526 0.012141 -0.006715 0.000807 0.000092 0.000236 14 H 0.002014 0.000058 -0.000724 0.000020 0.000063 -0.000012 15 H -0.000293 -0.000868 0.000043 0.000018 0.000166 -0.000044 16 H -0.000055 0.000196 -0.000003 0.000002 0.000002 -0.000012 17 H -0.104284 0.030616 -0.082201 -0.003658 -0.001068 0.000873 13 14 15 16 17 1 O 0.017819 -0.004452 -0.001284 -0.008490 -0.010892 2 C -0.095646 -0.037596 -0.036255 -0.040107 0.044305 3 C -0.136148 0.001842 -0.007986 0.000016 -0.096816 4 H 0.025028 -0.000271 -0.000880 -0.000066 0.004721 5 H -0.032411 -0.001894 -0.008712 -0.000309 -0.005945 6 C -0.031253 -0.011891 0.001843 -0.001057 0.384206 7 O -0.008526 0.002014 -0.000293 -0.000055 -0.104284 8 H 0.012141 0.000058 -0.000868 0.000196 0.030616 9 C -0.006715 -0.000724 0.000043 -0.000003 -0.082201 10 H 0.000807 0.000020 0.000018 0.000002 -0.003658 11 H 0.000092 0.000063 0.000166 0.000002 -0.001068 12 H 0.000236 -0.000012 -0.000044 -0.000012 0.000873 13 C 6.066562 0.396000 0.408605 0.407585 0.003296 14 H 0.396000 0.352288 0.010908 0.019215 0.002702 15 H 0.408605 0.010908 0.346042 0.026158 -0.001109 16 H 0.407585 0.019215 0.026158 0.303619 0.000186 17 H 0.003296 0.002702 -0.001109 0.000186 0.481024 Mulliken charges: 1 1 O -0.685750 2 C 0.792886 3 C -0.750945 4 H 0.405826 5 H 0.338121 6 C 0.513291 7 O -0.678543 8 H 0.351328 9 C -1.299660 10 H 0.288080 11 H 0.287444 12 H 0.282853 13 C -1.027473 14 H 0.271730 15 H 0.263647 16 H 0.293120 17 H 0.354045 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.685750 2 C 0.792886 3 C -0.006998 6 C 0.867336 7 O -0.327215 9 C -0.441283 13 C -0.198976 Electronic spatial extent (au): = 897.0870 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4314 Y= -4.9929 Z= 0.4525 Tot= 5.2137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8933 YY= -50.9714 ZZ= -42.7393 XY= -0.4131 XZ= 1.8741 YZ= 0.8726 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6413 YY= -5.4367 ZZ= 2.7953 XY= -0.4131 XZ= 1.8741 YZ= 0.8726 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6541 YYY= -54.9571 ZZZ= 9.1542 XYY= -2.2105 XXY= -25.5246 XXZ= 6.6103 XZZ= -3.7663 YZZ= -14.0082 YYZ= 3.6750 XYZ= 3.0652 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -739.7516 YYYY= -283.5468 ZZZZ= -117.1684 XXXY= -19.4052 XXXZ= -5.5845 YYYX= -9.4582 YYYZ= 8.9717 ZZZX= 0.6288 ZZZY= 10.2697 XXYY= -199.8258 XXZZ= -146.5254 YYZZ= -71.2370 XXYZ= 6.4246 YYXZ= 4.2248 ZZXY= -4.1598 N-N= 3.234324139671D+02 E-N=-1.457372687413D+03 KE= 3.453857931036D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.367 0.894 83.970 0.277 -2.706 73.807 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.007426465 -0.000872282 -0.006267643 2 6 0.002952987 0.001583648 -0.000469662 3 6 0.000755260 0.002851220 0.001356006 4 1 0.003312999 0.000806630 0.000240867 5 1 -0.002797747 0.003260009 0.004776346 6 6 -0.000484276 -0.001153589 -0.001107988 7 8 -0.006564540 -0.001162611 0.000233202 8 1 -0.008763615 0.005351707 0.001665611 9 6 -0.000264542 -0.001608724 -0.000477448 10 1 -0.000580485 -0.000636028 -0.000113375 11 1 -0.003169667 -0.001744674 -0.000279907 12 1 0.002717816 0.001865772 0.000978382 13 6 0.001627662 -0.001022656 0.000023227 14 1 0.000899304 -0.002054903 0.000346006 15 1 0.000091784 -0.001137781 -0.000417933 16 1 0.002466162 -0.001902938 0.001342364 17 1 0.000374431 -0.002422798 -0.001828054 ------------------------------------------------------------------- Cartesian Forces: Max 0.008763615 RMS 0.002749191 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 40 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 1.19929 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.491059 1.506181 -0.559635 2 6 0 1.354033 0.316850 -0.324238 3 6 0 0.068667 -0.364168 -0.689499 4 1 0 -0.254694 -0.071439 -1.690258 5 1 0 0.142794 -1.450635 -0.642509 6 6 0 -0.979482 0.229857 0.289912 7 8 0 -1.002364 1.633766 0.133828 8 1 0 -0.108782 1.897266 -0.157490 9 6 0 -2.341013 -0.347459 -0.023803 10 1 0 -2.621620 -0.063614 -1.038235 11 1 0 -2.278072 -1.432052 0.038693 12 1 0 -3.113890 -0.001231 0.661717 13 6 0 2.390567 -0.369030 0.505018 14 1 0 2.302809 0.051653 1.509643 15 1 0 2.285399 -1.447137 0.548511 16 1 0 3.362581 -0.078787 0.114499 17 1 0 -0.697991 -0.010020 1.323845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.220122 0.000000 3 C 2.353353 1.499788 0.000000 4 H 2.610526 2.145875 1.091683 0.000000 5 H 3.250761 2.166194 1.090005 1.777063 0.000000 6 C 2.907629 2.414547 1.552652 2.130064 2.225525 7 O 2.591201 2.738009 2.411787 2.606535 3.380475 8 H 1.695335 2.159942 2.329937 2.499293 3.392193 9 C 4.290440 3.766289 2.499998 2.684397 2.787309 10 H 4.428029 4.057136 2.729395 2.455103 3.118077 11 H 4.816384 4.047537 2.679146 2.989080 2.514950 12 H 4.996953 4.586460 3.476518 3.702933 3.795756 13 C 2.336454 1.494156 2.611152 3.450392 2.745755 14 H 2.656408 2.081736 3.162360 4.098211 3.399160 15 H 3.252853 2.177334 2.760324 3.654682 2.451386 16 H 2.543458 2.093630 3.402605 4.042509 3.580790 17 H 3.261641 2.652135 2.183286 3.047146 2.578533 6 7 8 9 10 6 C 0.000000 7 O 1.412744 0.000000 8 H 1.933531 0.976108 0.000000 9 C 1.511780 2.396264 3.168520 0.000000 10 H 2.132303 2.622369 3.306829 1.090129 0.000000 11 H 2.124002 3.322005 3.978525 1.088213 1.774942 12 H 2.178838 2.722209 3.647748 1.089564 1.770892 13 C 3.429602 3.957392 3.438279 4.761089 5.253278 14 H 3.506128 3.914092 3.464303 4.906713 5.545716 15 H 3.679488 4.524744 4.173197 4.789627 5.339544 16 H 4.356552 4.688918 4.003640 5.711594 6.094234 17 H 1.098086 2.052027 2.485812 2.151636 3.046742 11 12 13 14 15 11 H 0.000000 12 H 1.770310 0.000000 13 C 4.810786 5.518956 0.000000 14 H 5.034832 5.482919 1.092678 0.000000 15 H 4.591885 5.590687 1.084097 1.780576 0.000000 16 H 5.801210 6.500011 1.086995 1.756860 1.794734 17 H 2.484037 2.505006 3.215363 3.007179 3.401039 16 17 16 H 0.000000 17 H 4.237392 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8892569 1.7621595 1.4779377 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.8958327264 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.491059 1.506181 -0.559635 2 C 2 1.9255 1.100 1.354033 0.316850 -0.324238 3 C 3 1.9255 1.100 0.068667 -0.364168 -0.689499 4 H 4 1.4430 1.100 -0.254694 -0.071439 -1.690258 5 H 5 1.4430 1.100 0.142794 -1.450635 -0.642509 6 C 6 1.9255 1.100 -0.979482 0.229857 0.289912 7 O 7 1.7500 1.100 -1.002364 1.633766 0.133828 8 H 8 1.4430 1.100 -0.108782 1.897266 -0.157490 9 C 9 1.9255 1.100 -2.341013 -0.347459 -0.023803 10 H 10 1.4430 1.100 -2.621620 -0.063614 -1.038235 11 H 11 1.4430 1.100 -2.278072 -1.432052 0.038693 12 H 12 1.4430 1.100 -3.113890 -0.001231 0.661717 13 C 13 1.9255 1.100 2.390567 -0.369030 0.505018 14 H 14 1.4430 1.100 2.302809 0.051653 1.509643 15 H 15 1.4430 1.100 2.285399 -1.447137 0.548511 16 H 16 1.4430 1.100 3.362581 -0.078787 0.114499 17 H 17 1.4430 1.100 -0.697991 -0.010020 1.323845 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.51D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.002889 -0.000544 -0.003231 Rot= 1.000000 0.000802 -0.000154 -0.000202 Ang= 0.10 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5195568. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1314. Iteration 1 A*A^-1 deviation from orthogonality is 1.48D-15 for 992 433. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1314. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1299 843. Error on total polarization charges = 0.01151 SCF Done: E(RM062X) = -346.989970487 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11730441D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63645 -19.61440 -10.64774 -10.60086 -10.54989 Alpha occ. eigenvalues -- -10.54314 -10.52692 -1.19671 -1.14040 -0.90022 Alpha occ. eigenvalues -- -0.85050 -0.80493 -0.68654 -0.63784 -0.60153 Alpha occ. eigenvalues -- -0.56674 -0.55679 -0.52799 -0.50574 -0.48965 Alpha occ. eigenvalues -- -0.46576 -0.45437 -0.45031 -0.43837 -0.42586 Alpha occ. eigenvalues -- -0.40876 -0.34909 -0.33726 Alpha virt. eigenvalues -- -0.00304 0.01459 0.03260 0.03595 0.03816 Alpha virt. eigenvalues -- 0.05821 0.06504 0.07031 0.07749 0.08115 Alpha virt. eigenvalues -- 0.09903 0.10529 0.10705 0.12551 0.13199 Alpha virt. eigenvalues -- 0.13611 0.13957 0.15052 0.15503 0.16590 Alpha virt. eigenvalues -- 0.17360 0.18375 0.18929 0.19606 0.20551 Alpha virt. eigenvalues -- 0.21320 0.22019 0.22427 0.23717 0.24146 Alpha virt. eigenvalues -- 0.24834 0.25512 0.25846 0.25933 0.26409 Alpha virt. eigenvalues -- 0.26820 0.27363 0.28629 0.28980 0.29324 Alpha virt. eigenvalues -- 0.30004 0.30601 0.30807 0.30873 0.31308 Alpha virt. eigenvalues -- 0.31922 0.32695 0.32981 0.33451 0.33868 Alpha virt. eigenvalues -- 0.34169 0.35014 0.36171 0.36529 0.37335 Alpha virt. eigenvalues -- 0.38089 0.38281 0.39154 0.39495 0.40298 Alpha virt. eigenvalues -- 0.40791 0.41398 0.42227 0.42404 0.42621 Alpha virt. eigenvalues -- 0.43643 0.43793 0.44399 0.45370 0.45974 Alpha virt. eigenvalues -- 0.46987 0.47547 0.48284 0.48907 0.49948 Alpha virt. eigenvalues -- 0.50578 0.51020 0.51233 0.52397 0.53667 Alpha virt. eigenvalues -- 0.54263 0.55256 0.55305 0.57015 0.57637 Alpha virt. eigenvalues -- 0.57846 0.58880 0.59369 0.60305 0.61852 Alpha virt. eigenvalues -- 0.62063 0.63493 0.64445 0.64672 0.65972 Alpha virt. eigenvalues -- 0.66690 0.67152 0.68503 0.69236 0.69739 Alpha virt. eigenvalues -- 0.70759 0.71410 0.72397 0.72809 0.73262 Alpha virt. eigenvalues -- 0.73670 0.74749 0.75988 0.76148 0.77174 Alpha virt. eigenvalues -- 0.77635 0.77858 0.79395 0.80054 0.81169 Alpha virt. eigenvalues -- 0.81388 0.81864 0.83107 0.83988 0.87126 Alpha virt. eigenvalues -- 0.87171 0.87925 0.90280 0.91962 0.93261 Alpha virt. eigenvalues -- 0.94857 0.97495 0.98414 0.98914 0.99759 Alpha virt. eigenvalues -- 1.01468 1.02719 1.03767 1.05993 1.07696 Alpha virt. eigenvalues -- 1.08095 1.08836 1.13416 1.14028 1.14846 Alpha virt. eigenvalues -- 1.16446 1.18031 1.19686 1.20159 1.22355 Alpha virt. eigenvalues -- 1.22898 1.23987 1.25325 1.26510 1.27700 Alpha virt. eigenvalues -- 1.28492 1.29137 1.32383 1.33044 1.34312 Alpha virt. eigenvalues -- 1.35572 1.36529 1.39446 1.39667 1.40026 Alpha virt. eigenvalues -- 1.41516 1.43199 1.44577 1.45270 1.46874 Alpha virt. eigenvalues -- 1.48948 1.50127 1.50641 1.54475 1.55197 Alpha virt. eigenvalues -- 1.58172 1.58721 1.61593 1.63005 1.64147 Alpha virt. eigenvalues -- 1.64795 1.66057 1.67510 1.67689 1.68210 Alpha virt. eigenvalues -- 1.69071 1.70805 1.71743 1.73601 1.75543 Alpha virt. eigenvalues -- 1.77526 1.79395 1.83696 1.87067 1.89573 Alpha virt. eigenvalues -- 1.91044 1.93338 1.97277 1.99088 2.01297 Alpha virt. eigenvalues -- 2.01892 2.05455 2.10516 2.12484 2.14697 Alpha virt. eigenvalues -- 2.16833 2.17920 2.20065 2.25394 2.27550 Alpha virt. eigenvalues -- 2.28944 2.33268 2.38282 2.39522 2.41947 Alpha virt. eigenvalues -- 2.45351 2.47198 2.48376 2.53099 2.55836 Alpha virt. eigenvalues -- 2.62271 2.65479 2.67191 2.68277 2.72726 Alpha virt. eigenvalues -- 2.76821 2.79427 2.79772 2.81397 2.85080 Alpha virt. eigenvalues -- 2.86200 2.87460 2.88093 2.88905 2.90283 Alpha virt. eigenvalues -- 2.91932 2.94074 2.96040 2.97264 3.00634 Alpha virt. eigenvalues -- 3.00904 3.03046 3.04297 3.05785 3.06392 Alpha virt. eigenvalues -- 3.08733 3.09322 3.12095 3.13036 3.13818 Alpha virt. eigenvalues -- 3.15727 3.17043 3.17599 3.20806 3.21151 Alpha virt. eigenvalues -- 3.22420 3.24067 3.25962 3.28363 3.28513 Alpha virt. eigenvalues -- 3.30270 3.31936 3.33863 3.35415 3.36559 Alpha virt. eigenvalues -- 3.37415 3.39568 3.41622 3.42929 3.43802 Alpha virt. eigenvalues -- 3.44753 3.47636 3.48093 3.50254 3.51167 Alpha virt. eigenvalues -- 3.52082 3.54517 3.54719 3.56949 3.57233 Alpha virt. eigenvalues -- 3.59571 3.60808 3.62531 3.63478 3.65790 Alpha virt. eigenvalues -- 3.67414 3.71558 3.72814 3.75741 3.76377 Alpha virt. eigenvalues -- 3.78853 3.80065 3.83745 3.85827 3.86650 Alpha virt. eigenvalues -- 3.87897 3.90460 3.92095 3.94046 3.95186 Alpha virt. eigenvalues -- 3.96880 3.99435 4.00469 4.01213 4.02296 Alpha virt. eigenvalues -- 4.03432 4.06099 4.06681 4.08089 4.09465 Alpha virt. eigenvalues -- 4.11012 4.11460 4.12907 4.13445 4.14946 Alpha virt. eigenvalues -- 4.17745 4.18633 4.20234 4.21585 4.23308 Alpha virt. eigenvalues -- 4.24059 4.25814 4.28481 4.30878 4.33080 Alpha virt. eigenvalues -- 4.35154 4.38208 4.38894 4.41330 4.42494 Alpha virt. eigenvalues -- 4.46989 4.47968 4.49465 4.51511 4.54237 Alpha virt. eigenvalues -- 4.57741 4.61096 4.65380 4.67105 4.68187 Alpha virt. eigenvalues -- 4.68689 4.69325 4.72240 4.75864 4.78854 Alpha virt. eigenvalues -- 4.80810 4.81336 4.84881 4.86913 4.90943 Alpha virt. eigenvalues -- 4.94308 5.00504 5.01544 5.05358 5.07850 Alpha virt. eigenvalues -- 5.10258 5.11614 5.15052 5.16837 5.19628 Alpha virt. eigenvalues -- 5.21304 5.23738 5.24899 5.26714 5.29580 Alpha virt. eigenvalues -- 5.31049 5.34341 5.37197 5.38123 5.39371 Alpha virt. eigenvalues -- 5.41749 5.45811 5.46649 5.47980 5.52999 Alpha virt. eigenvalues -- 5.54938 5.59870 5.62400 5.64007 5.65350 Alpha virt. eigenvalues -- 5.67299 5.69717 5.71590 5.74204 5.76174 Alpha virt. eigenvalues -- 5.79370 5.84941 6.00884 6.16491 6.22495 Alpha virt. eigenvalues -- 6.40656 6.46643 6.54972 6.62188 6.72206 Alpha virt. eigenvalues -- 6.77557 6.91109 6.94250 6.98238 7.00266 Alpha virt. eigenvalues -- 7.13086 7.26400 7.29194 7.52657 7.70461 Alpha virt. eigenvalues -- 23.31903 23.48859 23.68765 23.86929 23.92520 Alpha virt. eigenvalues -- 44.51295 44.67292 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.835904 -0.162881 0.040183 -0.009336 -0.008576 0.056528 2 C -0.162881 5.835234 -0.509263 -0.006082 0.037323 0.173691 3 C 0.040183 -0.509263 7.058246 0.305948 0.300302 -0.239629 4 H -0.009336 -0.006082 0.305948 0.360467 -0.008863 -0.045914 5 H -0.008576 0.037323 0.300302 -0.008863 0.391358 0.035063 6 C 0.056528 0.173691 -0.239629 -0.045914 0.035063 5.670264 7 O -0.005008 0.023137 -0.014105 0.008111 -0.007220 -0.172930 8 H -0.055046 0.029508 -0.015598 0.021445 -0.001094 -0.033631 9 C 0.008101 -0.056331 0.110172 -0.050788 -0.019414 -0.178820 10 H 0.000001 -0.001581 -0.012458 0.003700 -0.008596 -0.054194 11 H -0.000852 0.012076 -0.030876 -0.012162 0.003174 -0.019688 12 H 0.000075 0.000815 0.000608 -0.000297 -0.001219 -0.035234 13 C 0.016968 -0.101738 -0.137220 0.024139 -0.033665 -0.032744 14 H -0.004918 -0.038306 0.002388 -0.000314 -0.001842 -0.011639 15 H -0.001741 -0.035265 -0.007952 -0.000892 -0.009054 0.001603 16 H -0.008664 -0.038871 0.000303 -0.000169 -0.000226 -0.001075 17 H -0.010834 0.043582 -0.094689 0.005403 -0.006612 0.378893 7 8 9 10 11 12 1 O -0.005008 -0.055046 0.008101 0.000001 -0.000852 0.000075 2 C 0.023137 0.029508 -0.056331 -0.001581 0.012076 0.000815 3 C -0.014105 -0.015598 0.110172 -0.012458 -0.030876 0.000608 4 H 0.008111 0.021445 -0.050788 0.003700 -0.012162 -0.000297 5 H -0.007220 -0.001094 -0.019414 -0.008596 0.003174 -0.001219 6 C -0.172930 -0.033631 -0.178820 -0.054194 -0.019688 -0.035234 7 O 8.778550 0.145066 0.043934 0.003909 -0.006071 -0.006242 8 H 0.145066 0.547367 -0.037652 -0.000495 0.000226 0.004399 9 C 0.043934 -0.037652 6.366959 0.413698 0.394224 0.396610 10 H 0.003909 -0.000495 0.413698 0.326472 0.019686 0.022822 11 H -0.006071 0.000226 0.394224 0.019686 0.328149 0.023437 12 H -0.006242 0.004399 0.396610 0.022822 0.023437 0.309512 13 C -0.008912 0.012974 -0.006861 0.000850 0.000019 0.000205 14 H 0.001832 0.000002 -0.000667 0.000021 0.000057 -0.000012 15 H -0.000183 -0.000845 0.000054 0.000022 0.000165 -0.000045 16 H -0.000102 0.000141 0.000007 0.000001 0.000005 -0.000012 17 H -0.108227 0.031943 -0.080931 -0.003784 -0.001096 0.000896 13 14 15 16 17 1 O 0.016968 -0.004918 -0.001741 -0.008664 -0.010834 2 C -0.101738 -0.038306 -0.035265 -0.038871 0.043582 3 C -0.137220 0.002388 -0.007952 0.000303 -0.094689 4 H 0.024139 -0.000314 -0.000892 -0.000169 0.005403 5 H -0.033665 -0.001842 -0.009054 -0.000226 -0.006612 6 C -0.032744 -0.011639 0.001603 -0.001075 0.378893 7 O -0.008912 0.001832 -0.000183 -0.000102 -0.108227 8 H 0.012974 0.000002 -0.000845 0.000141 0.031943 9 C -0.006861 -0.000667 0.000054 0.000007 -0.080931 10 H 0.000850 0.000021 0.000022 0.000001 -0.003784 11 H 0.000019 0.000057 0.000165 0.000005 -0.001096 12 H 0.000205 -0.000012 -0.000045 -0.000012 0.000896 13 C 6.074834 0.396698 0.408302 0.406535 0.004740 14 H 0.396698 0.353204 0.010338 0.019272 0.002695 15 H 0.408302 0.010338 0.347561 0.026085 -0.001083 16 H 0.406535 0.019272 0.026085 0.302620 0.000166 17 H 0.004740 0.002695 -0.001083 0.000166 0.481414 Mulliken charges: 1 1 O -0.689905 2 C 0.794951 3 C -0.756361 4 H 0.405604 5 H 0.339161 6 C 0.509457 7 O -0.675538 8 H 0.351290 9 C -1.302296 10 H 0.289927 11 H 0.289527 12 H 0.283679 13 C -1.025124 14 H 0.271190 15 H 0.262930 16 H 0.293986 17 H 0.357524 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.689905 2 C 0.794951 3 C -0.011596 6 C 0.866980 7 O -0.324249 9 C -0.439163 13 C -0.197018 Electronic spatial extent (au): = 901.2572 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3674 Y= -4.9415 Z= 0.5073 Tot= 5.1522 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1232 YY= -50.8078 ZZ= -42.8095 XY= -0.4951 XZ= 1.9636 YZ= 0.9288 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4569 YY= -5.2276 ZZ= 2.7707 XY= -0.4951 XZ= 1.9636 YZ= 0.9288 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.0625 YYY= -54.4318 ZZZ= 9.4806 XYY= -2.5509 XXY= -25.8693 XXZ= 6.8364 XZZ= -3.9271 YZZ= -14.0622 YYZ= 3.9301 XYZ= 3.2200 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -746.2377 YYYY= -282.2121 ZZZZ= -117.6662 XXXY= -19.8857 XXXZ= -4.6102 YYYX= -9.8516 YYYZ= 9.7874 ZZZX= 1.2347 ZZZY= 10.9903 XXYY= -201.0791 XXZZ= -147.6009 YYZZ= -71.4388 XXYZ= 6.9328 YYXZ= 4.7248 ZZXY= -4.3287 N-N= 3.228958327264D+02 E-N=-1.456295252673D+03 KE= 3.453840188756D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.996 1.050 83.899 0.326 -2.948 73.814 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.005616229 -0.000850320 -0.005398636 2 6 0.002460601 0.001220355 -0.000625170 3 6 0.000764304 0.002188566 0.000925259 4 1 0.002930114 0.000802599 -0.000029679 5 1 -0.001815201 0.002439762 0.003975492 6 6 -0.000368895 -0.000593622 -0.000864839 7 8 -0.005455336 -0.000598570 0.000481948 8 1 -0.007252629 0.004622007 0.001447633 9 6 -0.000263170 -0.001330654 -0.000370460 10 1 -0.000683830 -0.000710863 -0.000094791 11 1 -0.002790620 -0.001467893 -0.000126234 12 1 0.002123341 0.001416017 0.000724024 13 6 0.001367803 -0.000718634 0.000015624 14 1 0.000883805 -0.001940374 0.000460524 15 1 0.000013146 -0.000788782 -0.000556030 16 1 0.002275120 -0.001886790 0.001377939 17 1 0.000195217 -0.001802805 -0.001342604 ------------------------------------------------------------------- Cartesian Forces: Max 0.007252629 RMS 0.002263360 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 40 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 1.29923 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.508519 1.504222 -0.577917 2 6 0 1.362022 0.320120 -0.326474 3 6 0 0.071283 -0.357163 -0.686579 4 1 0 -0.244712 -0.068721 -1.690716 5 1 0 0.137636 -1.442958 -0.629510 6 6 0 -0.980834 0.227703 0.287159 7 8 0 -1.019495 1.632708 0.135594 8 1 0 -0.132972 1.912697 -0.152443 9 6 0 -2.341781 -0.351682 -0.025033 10 1 0 -2.624224 -0.066313 -1.038550 11 1 0 -2.287386 -1.436895 0.038530 12 1 0 -3.107305 0.003253 0.664031 13 6 0 2.395117 -0.371369 0.505111 14 1 0 2.305884 0.044877 1.511417 15 1 0 2.285288 -1.449543 0.546296 16 1 0 3.370508 -0.085461 0.119472 17 1 0 -0.697547 -0.015477 1.319612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.219336 0.000000 3 C 2.354189 1.501465 0.000000 4 H 2.605051 2.143350 1.091486 0.000000 5 H 3.250822 2.167809 1.089316 1.777884 0.000000 6 C 2.928264 2.423646 1.548284 2.131133 2.209607 7 O 2.629917 2.758264 2.413577 2.613534 3.374027 8 H 1.744239 2.191254 2.340787 2.510933 3.400182 9 C 4.309857 3.776287 2.502109 2.693002 2.775569 10 H 4.445034 4.067744 2.733905 2.467266 3.112930 11 H 4.841391 4.066756 2.693496 3.005779 2.515362 12 H 5.010107 4.588724 3.472386 3.707350 3.780795 13 C 2.340266 1.495652 2.611615 3.447020 2.744429 14 H 2.670354 2.084340 3.160104 4.095375 3.390946 15 H 3.254528 2.178498 2.759546 3.648533 2.448464 16 H 2.545671 2.096993 3.407114 4.043127 3.585419 17 H 3.282807 2.657827 2.175465 3.044662 2.556230 6 7 8 9 10 6 C 0.000000 7 O 1.413686 0.000000 8 H 1.936834 0.973285 0.000000 9 C 1.511730 2.389989 3.165831 0.000000 10 H 2.131826 2.615424 3.302727 1.090149 0.000000 11 H 2.130676 3.322564 3.987197 1.088433 1.775403 12 H 2.171241 2.700614 3.627570 1.089410 1.771154 13 C 3.435613 3.976487 3.469952 4.766513 5.260203 14 H 3.512086 3.933477 3.493594 4.911082 5.551636 15 H 3.680742 4.537680 4.200104 4.789727 5.341196 16 H 4.365818 4.714286 4.042393 5.720315 6.105587 17 H 1.097884 2.054766 2.490692 2.150491 3.045587 11 12 13 14 15 11 H 0.000000 12 H 1.771312 0.000000 13 C 4.824819 5.517449 0.000000 14 H 5.046104 5.479271 1.092646 0.000000 15 H 4.600797 5.586102 1.084536 1.779093 0.000000 16 H 5.817618 6.501267 1.087128 1.757248 1.794603 17 H 2.487808 2.497413 3.217863 3.010154 3.398804 16 17 16 H 0.000000 17 H 4.241969 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8822960 1.7489569 1.4689802 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.3245603153 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.508519 1.504222 -0.577917 2 C 2 1.9255 1.100 1.362022 0.320120 -0.326474 3 C 3 1.9255 1.100 0.071283 -0.357163 -0.686579 4 H 4 1.4430 1.100 -0.244712 -0.068721 -1.690716 5 H 5 1.4430 1.100 0.137636 -1.442958 -0.629510 6 C 6 1.9255 1.100 -0.980834 0.227703 0.287159 7 O 7 1.7500 1.100 -1.019495 1.632708 0.135594 8 H 8 1.4430 1.100 -0.132972 1.912697 -0.152443 9 C 9 1.9255 1.100 -2.341781 -0.351682 -0.025033 10 H 10 1.4430 1.100 -2.624224 -0.066313 -1.038550 11 H 11 1.4430 1.100 -2.287386 -1.436895 0.038530 12 H 12 1.4430 1.100 -3.107305 0.003253 0.664031 13 C 13 1.9255 1.100 2.395117 -0.371369 0.505111 14 H 14 1.4430 1.100 2.305884 0.044877 1.511417 15 H 15 1.4430 1.100 2.285288 -1.449543 0.546296 16 H 16 1.4430 1.100 3.370508 -0.085461 0.119472 17 H 17 1.4430 1.100 -0.697547 -0.015477 1.319612 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.52D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.002597 -0.000294 -0.003284 Rot= 1.000000 0.000821 -0.000225 -0.000197 Ang= 0.10 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5227200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1303. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1261 670. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1303. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1319 371. Error on total polarization charges = 0.01149 SCF Done: E(RM062X) = -346.991430980 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.12147024D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63591 -19.61627 -10.64718 -10.60062 -10.54928 Alpha occ. eigenvalues -- -10.54299 -10.52690 -1.19506 -1.14208 -0.90016 Alpha occ. eigenvalues -- -0.85037 -0.80468 -0.68702 -0.63697 -0.60068 Alpha occ. eigenvalues -- -0.56614 -0.55724 -0.52807 -0.50543 -0.48943 Alpha occ. eigenvalues -- -0.46572 -0.45468 -0.45050 -0.43859 -0.42620 Alpha occ. eigenvalues -- -0.40835 -0.35004 -0.33724 Alpha virt. eigenvalues -- -0.00228 0.01447 0.03259 0.03596 0.03799 Alpha virt. eigenvalues -- 0.05821 0.06491 0.07029 0.07734 0.08117 Alpha virt. eigenvalues -- 0.09884 0.10498 0.10700 0.12545 0.13169 Alpha virt. eigenvalues -- 0.13605 0.13963 0.15030 0.15523 0.16565 Alpha virt. eigenvalues -- 0.17346 0.18314 0.18914 0.19518 0.20546 Alpha virt. eigenvalues -- 0.21299 0.21975 0.22433 0.23754 0.24136 Alpha virt. eigenvalues -- 0.24859 0.25444 0.25858 0.25900 0.26396 Alpha virt. eigenvalues -- 0.26826 0.27321 0.28635 0.28937 0.29308 Alpha virt. eigenvalues -- 0.29963 0.30567 0.30774 0.30877 0.31317 Alpha virt. eigenvalues -- 0.31907 0.32674 0.32955 0.33428 0.33912 Alpha virt. eigenvalues -- 0.34153 0.34997 0.36063 0.36525 0.37284 Alpha virt. eigenvalues -- 0.38068 0.38206 0.39205 0.39467 0.40217 Alpha virt. eigenvalues -- 0.40782 0.41387 0.42245 0.42418 0.42616 Alpha virt. eigenvalues -- 0.43620 0.43752 0.44416 0.45409 0.45921 Alpha virt. eigenvalues -- 0.46895 0.47489 0.48281 0.48938 0.49786 Alpha virt. eigenvalues -- 0.50574 0.51020 0.51297 0.52395 0.53631 Alpha virt. eigenvalues -- 0.54163 0.55274 0.55358 0.56958 0.57598 Alpha virt. eigenvalues -- 0.57821 0.58716 0.59324 0.60254 0.61939 Alpha virt. eigenvalues -- 0.61999 0.63384 0.64433 0.64745 0.65830 Alpha virt. eigenvalues -- 0.66738 0.67230 0.68469 0.69295 0.69754 Alpha virt. eigenvalues -- 0.70830 0.71385 0.72368 0.72816 0.73205 Alpha virt. eigenvalues -- 0.73596 0.74736 0.76000 0.76199 0.77149 Alpha virt. eigenvalues -- 0.77630 0.77945 0.79372 0.80136 0.81096 Alpha virt. eigenvalues -- 0.81493 0.81776 0.83023 0.83947 0.87080 Alpha virt. eigenvalues -- 0.87233 0.87740 0.90326 0.91921 0.93174 Alpha virt. eigenvalues -- 0.94834 0.97400 0.98404 0.98821 0.99341 Alpha virt. eigenvalues -- 1.01399 1.02854 1.03838 1.05920 1.07615 Alpha virt. eigenvalues -- 1.08109 1.08880 1.13292 1.14081 1.14843 Alpha virt. eigenvalues -- 1.16255 1.17929 1.19588 1.20264 1.22242 Alpha virt. eigenvalues -- 1.22818 1.23855 1.25365 1.26316 1.27705 Alpha virt. eigenvalues -- 1.28244 1.29066 1.32360 1.33084 1.34159 Alpha virt. eigenvalues -- 1.35530 1.36483 1.39340 1.39694 1.39870 Alpha virt. eigenvalues -- 1.41310 1.42835 1.44603 1.44972 1.46894 Alpha virt. eigenvalues -- 1.48956 1.50118 1.50712 1.54318 1.55385 Alpha virt. eigenvalues -- 1.58073 1.58224 1.61755 1.63120 1.63946 Alpha virt. eigenvalues -- 1.64742 1.66083 1.67533 1.67561 1.68161 Alpha virt. eigenvalues -- 1.69114 1.70719 1.71742 1.73613 1.75799 Alpha virt. eigenvalues -- 1.77648 1.79380 1.84004 1.86991 1.89440 Alpha virt. eigenvalues -- 1.91077 1.93387 1.97061 1.99105 2.00926 Alpha virt. eigenvalues -- 2.01960 2.05403 2.10376 2.12076 2.14568 Alpha virt. eigenvalues -- 2.16517 2.17642 2.19976 2.25323 2.27657 Alpha virt. eigenvalues -- 2.28701 2.32821 2.38351 2.39473 2.41152 Alpha virt. eigenvalues -- 2.45542 2.46672 2.48358 2.53000 2.55895 Alpha virt. eigenvalues -- 2.62189 2.65702 2.67179 2.68272 2.72794 Alpha virt. eigenvalues -- 2.76947 2.79144 2.79559 2.81323 2.84894 Alpha virt. eigenvalues -- 2.86090 2.87193 2.87897 2.88740 2.90251 Alpha virt. eigenvalues -- 2.91872 2.94268 2.95899 2.97040 3.00664 Alpha virt. eigenvalues -- 3.01028 3.02936 3.04356 3.05648 3.06572 Alpha virt. eigenvalues -- 3.08654 3.09149 3.12174 3.12859 3.13972 Alpha virt. eigenvalues -- 3.15737 3.16874 3.17544 3.20539 3.21024 Alpha virt. eigenvalues -- 3.22324 3.24014 3.25920 3.28223 3.28341 Alpha virt. eigenvalues -- 3.30277 3.31711 3.33997 3.35513 3.36861 Alpha virt. eigenvalues -- 3.37613 3.39758 3.41657 3.42700 3.43751 Alpha virt. eigenvalues -- 3.44639 3.47814 3.48156 3.50243 3.51029 Alpha virt. eigenvalues -- 3.52428 3.54269 3.54457 3.56832 3.57043 Alpha virt. eigenvalues -- 3.59340 3.60894 3.62638 3.63274 3.66100 Alpha virt. eigenvalues -- 3.67399 3.71829 3.72369 3.75315 3.76021 Alpha virt. eigenvalues -- 3.78677 3.79659 3.83488 3.85969 3.86658 Alpha virt. eigenvalues -- 3.87501 3.90290 3.91890 3.93906 3.94773 Alpha virt. eigenvalues -- 3.97020 3.99318 4.00465 4.01297 4.02071 Alpha virt. eigenvalues -- 4.03606 4.06157 4.06544 4.08062 4.09040 Alpha virt. eigenvalues -- 4.10879 4.11433 4.12915 4.13360 4.14720 Alpha virt. eigenvalues -- 4.17660 4.18872 4.20083 4.21426 4.22899 Alpha virt. eigenvalues -- 4.23945 4.26090 4.28407 4.30616 4.32971 Alpha virt. eigenvalues -- 4.34839 4.38120 4.38555 4.41194 4.42560 Alpha virt. eigenvalues -- 4.46895 4.47916 4.49168 4.51418 4.54068 Alpha virt. eigenvalues -- 4.57643 4.59945 4.64775 4.67172 4.68019 Alpha virt. eigenvalues -- 4.68702 4.68995 4.72186 4.75833 4.78804 Alpha virt. eigenvalues -- 4.81094 4.81378 4.84968 4.86935 4.91137 Alpha virt. eigenvalues -- 4.94420 5.00445 5.01712 5.05414 5.08422 Alpha virt. eigenvalues -- 5.10458 5.11302 5.15044 5.16954 5.19619 Alpha virt. eigenvalues -- 5.21090 5.23635 5.25093 5.26146 5.29213 Alpha virt. eigenvalues -- 5.31114 5.34328 5.37094 5.38153 5.39057 Alpha virt. eigenvalues -- 5.41404 5.46006 5.46363 5.47790 5.51007 Alpha virt. eigenvalues -- 5.53437 5.60110 5.62401 5.63942 5.65084 Alpha virt. eigenvalues -- 5.67235 5.69583 5.71607 5.73709 5.75589 Alpha virt. eigenvalues -- 5.79326 5.84418 6.00777 6.16624 6.22172 Alpha virt. eigenvalues -- 6.40669 6.47860 6.55092 6.60936 6.71475 Alpha virt. eigenvalues -- 6.75899 6.90894 6.92923 6.96867 6.99695 Alpha virt. eigenvalues -- 7.13166 7.25050 7.28815 7.50234 7.68633 Alpha virt. eigenvalues -- 23.32288 23.48343 23.68895 23.86358 23.92546 Alpha virt. eigenvalues -- 44.51055 44.66523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.832943 -0.168448 0.041705 -0.006178 -0.008895 0.057454 2 C -0.168448 5.851549 -0.510889 -0.007680 0.037161 0.168816 3 C 0.041705 -0.510889 7.061993 0.308201 0.302247 -0.242224 4 H -0.006178 -0.007680 0.308201 0.359517 -0.009543 -0.045713 5 H -0.008895 0.037161 0.302247 -0.009543 0.391831 0.034605 6 C 0.057454 0.168816 -0.242224 -0.045713 0.034605 5.677657 7 O 0.000689 0.020387 -0.016114 0.008246 -0.007378 -0.169463 8 H -0.053311 0.029423 -0.012919 0.019606 -0.000473 -0.036065 9 C 0.008012 -0.054824 0.104950 -0.050176 -0.019170 -0.173863 10 H -0.000063 -0.000805 -0.013240 0.004176 -0.008739 -0.053037 11 H -0.000877 0.011479 -0.031106 -0.012311 0.003498 -0.019531 12 H 0.000113 0.000456 0.001088 -0.000201 -0.001350 -0.033405 13 C 0.016214 -0.105293 -0.137607 0.022964 -0.035159 -0.033289 14 H -0.005258 -0.039151 0.002993 -0.000348 -0.001804 -0.011398 15 H -0.002123 -0.034558 -0.007859 -0.000903 -0.009381 0.001297 16 H -0.008891 -0.037580 0.000556 -0.000266 -0.000147 -0.001065 17 H -0.010292 0.043070 -0.092481 0.005998 -0.007265 0.374504 7 8 9 10 11 12 1 O 0.000689 -0.053311 0.008012 -0.000063 -0.000877 0.000113 2 C 0.020387 0.029423 -0.054824 -0.000805 0.011479 0.000456 3 C -0.016114 -0.012919 0.104950 -0.013240 -0.031106 0.001088 4 H 0.008246 0.019606 -0.050176 0.004176 -0.012311 -0.000201 5 H -0.007378 -0.000473 -0.019170 -0.008739 0.003498 -0.001350 6 C -0.169463 -0.036065 -0.173863 -0.053037 -0.019531 -0.033405 7 O 8.774177 0.144851 0.043007 0.003733 -0.006018 -0.006180 8 H 0.144851 0.547942 -0.037190 -0.000691 0.000171 0.004314 9 C 0.043007 -0.037190 6.365761 0.412725 0.395409 0.395909 10 H 0.003733 -0.000691 0.412725 0.324414 0.019914 0.023176 11 H -0.006018 0.000171 0.395409 0.019914 0.326128 0.022759 12 H -0.006180 0.004314 0.395909 0.023176 0.022759 0.307983 13 C -0.008889 0.013236 -0.006908 0.000880 -0.000049 0.000175 14 H 0.001708 -0.000075 -0.000610 0.000021 0.000052 -0.000011 15 H -0.000091 -0.000812 0.000065 0.000025 0.000162 -0.000044 16 H -0.000144 0.000092 0.000017 0.000000 0.000008 -0.000012 17 H -0.111339 0.032651 -0.079600 -0.003892 -0.001087 0.000777 13 14 15 16 17 1 O 0.016214 -0.005258 -0.002123 -0.008891 -0.010292 2 C -0.105293 -0.039151 -0.034558 -0.037580 0.043070 3 C -0.137607 0.002993 -0.007859 0.000556 -0.092481 4 H 0.022964 -0.000348 -0.000903 -0.000266 0.005998 5 H -0.035159 -0.001804 -0.009381 -0.000147 -0.007265 6 C -0.033289 -0.011398 0.001297 -0.001065 0.374504 7 O -0.008889 0.001708 -0.000091 -0.000144 -0.111339 8 H 0.013236 -0.000075 -0.000812 0.000092 0.032651 9 C -0.006908 -0.000610 0.000065 0.000017 -0.079600 10 H 0.000880 0.000021 0.000025 0.000000 -0.003892 11 H -0.000049 0.000052 0.000162 0.000008 -0.001087 12 H 0.000175 -0.000011 -0.000044 -0.000012 0.000777 13 C 6.080826 0.397187 0.408296 0.405349 0.005701 14 H 0.397187 0.354221 0.009841 0.019269 0.002615 15 H 0.408296 0.009841 0.349018 0.025977 -0.001021 16 H 0.405349 0.019269 0.025977 0.301741 0.000144 17 H 0.005701 0.002615 -0.001021 0.000144 0.481598 Mulliken charges: 1 1 O -0.692795 2 C 0.796890 3 C -0.759292 4 H 0.404612 5 H 0.339962 6 C 0.504719 7 O -0.671181 8 H 0.349248 9 C -1.303514 10 H 0.291404 11 H 0.291400 12 H 0.284452 13 C -1.023634 14 H 0.270747 15 H 0.262112 16 H 0.294953 17 H 0.359918 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.692795 2 C 0.796890 3 C -0.014718 6 C 0.864637 7 O -0.321933 9 C -0.436258 13 C -0.195822 Electronic spatial extent (au): = 905.6064 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3114 Y= -4.8906 Z= 0.5601 Tot= 5.0943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3399 YY= -50.6453 ZZ= -42.8823 XY= -0.5698 XZ= 2.0598 YZ= 0.9816 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2826 YY= -5.0228 ZZ= 2.7402 XY= -0.5698 XZ= 2.0598 YZ= 0.9816 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3946 YYY= -53.9116 ZZZ= 9.8189 XYY= -2.8612 XXY= -26.2313 XXZ= 7.0775 XZZ= -4.0755 YZZ= -14.1272 YYZ= 4.1766 XYZ= 3.3830 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -752.5394 YYYY= -280.9458 ZZZZ= -118.2747 XXXY= -20.2250 XXXZ= -3.4855 YYYX= -10.1149 YYYZ= 10.5560 ZZZX= 1.9253 ZZZY= 11.6710 XXYY= -202.3455 XXZZ= -148.7034 YYZZ= -71.6930 XXYZ= 7.4278 YYXZ= 5.2455 ZZXY= -4.4745 N-N= 3.223245603153D+02 E-N=-1.455146390621D+03 KE= 3.453785966748D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.716 1.181 83.860 0.356 -3.176 73.854 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.004248708 -0.000825361 -0.004560580 2 6 0.001997969 0.000955442 -0.000636480 3 6 0.000710146 0.001687679 0.000628369 4 1 0.002530876 0.000647112 -0.000136550 5 1 -0.001033816 0.001868690 0.003139679 6 6 -0.000330751 -0.000238782 -0.000649474 7 8 -0.004487521 -0.000352341 0.000639030 8 1 -0.005832028 0.003931316 0.001238708 9 6 -0.000244980 -0.001051762 -0.000279377 10 1 -0.000727847 -0.000747624 -0.000075421 11 1 -0.002311492 -0.001134052 0.000027242 12 1 0.001564015 0.001030282 0.000502029 13 6 0.001137075 -0.000503827 -0.000000367 14 1 0.000788023 -0.001766135 0.000478994 15 1 -0.000071830 -0.000530141 -0.000659584 16 1 0.002016281 -0.001756357 0.001335940 17 1 0.000047172 -0.001214138 -0.000992158 ------------------------------------------------------------------- Cartesian Forces: Max 0.005832028 RMS 0.001838969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 40 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 1.39919 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.524977 1.501919 -0.596888 2 6 0 1.369966 0.323202 -0.329132 3 6 0 0.074220 -0.350506 -0.684000 4 1 0 -0.234192 -0.066185 -1.691568 5 1 0 0.134331 -1.435641 -0.617075 6 6 0 -0.982350 0.226349 0.284621 7 8 0 -1.036680 1.632234 0.138217 8 1 0 -0.156976 1.928748 -0.147049 9 6 0 -2.342718 -0.355723 -0.026164 10 1 0 -2.627522 -0.069750 -1.038872 11 1 0 -2.296658 -1.441436 0.039008 12 1 0 -3.101509 0.007227 0.665963 13 6 0 2.399712 -0.373461 0.505133 14 1 0 2.309125 0.037343 1.513566 15 1 0 2.284779 -1.451580 0.543165 16 1 0 3.379092 -0.092933 0.125282 17 1 0 -0.697597 -0.019807 1.315791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.218645 0.000000 3 C 2.354520 1.502921 0.000000 4 H 2.598451 2.140368 1.091398 0.000000 5 H 3.250163 2.168693 1.088857 1.779257 0.000000 6 C 2.948021 2.432994 1.545098 2.133223 2.195960 7 O 2.668230 2.779195 2.416898 2.622351 3.369508 8 H 1.792626 2.223170 2.353034 2.524135 3.409530 9 C 4.328467 3.786390 2.504868 2.702459 2.766075 10 H 4.461921 4.078976 2.739373 2.480736 3.109887 11 H 4.865450 4.085781 2.708123 3.023240 2.517973 12 H 5.023273 4.591747 3.469240 3.712796 3.768118 13 C 2.344495 1.497235 2.611987 3.443452 2.742175 14 H 2.685868 2.087886 3.158247 4.092928 3.382164 15 H 3.255791 2.178907 2.757693 3.641231 2.443529 16 H 2.550063 2.101488 3.412252 4.044438 3.589211 17 H 3.303609 2.664253 2.168924 3.043206 2.536269 6 7 8 9 10 6 C 0.000000 7 O 1.414531 0.000000 8 H 1.940553 0.971172 0.000000 9 C 1.511951 2.384267 3.163999 0.000000 10 H 2.132111 2.610185 3.300445 1.090170 0.000000 11 H 2.137578 3.323377 3.996373 1.088642 1.775617 12 H 2.164318 2.680053 3.608809 1.089282 1.771172 13 C 3.441909 3.995776 3.501737 4.772131 5.267757 14 H 3.518498 3.953438 3.523735 4.915782 5.558496 15 H 3.681904 4.550382 4.226722 4.789443 5.342564 16 H 4.376015 4.740824 4.082296 5.729844 6.118431 17 H 1.097719 2.056915 2.495805 2.149443 3.044920 11 12 13 14 15 11 H 0.000000 12 H 1.771859 0.000000 13 C 4.838774 5.516722 0.000000 14 H 5.057108 5.476705 1.092659 0.000000 15 H 4.609104 5.581693 1.084895 1.777402 0.000000 16 H 5.834385 6.503888 1.087276 1.757593 1.793898 17 H 2.491626 2.490341 3.221112 3.013762 3.397277 16 17 16 H 0.000000 17 H 4.247595 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8730398 1.7356946 1.4600275 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.7304277538 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.524977 1.501919 -0.596888 2 C 2 1.9255 1.100 1.369966 0.323202 -0.329132 3 C 3 1.9255 1.100 0.074220 -0.350506 -0.684000 4 H 4 1.4430 1.100 -0.234192 -0.066185 -1.691568 5 H 5 1.4430 1.100 0.134331 -1.435641 -0.617075 6 C 6 1.9255 1.100 -0.982350 0.226349 0.284621 7 O 7 1.7500 1.100 -1.036680 1.632234 0.138217 8 H 8 1.4430 1.100 -0.156976 1.928748 -0.147049 9 C 9 1.9255 1.100 -2.342718 -0.355723 -0.026164 10 H 10 1.4430 1.100 -2.627522 -0.069750 -1.038872 11 H 11 1.4430 1.100 -2.296658 -1.441436 0.039008 12 H 12 1.4430 1.100 -3.101509 0.007227 0.665963 13 C 13 1.9255 1.100 2.399712 -0.373461 0.505133 14 H 14 1.4430 1.100 2.309125 0.037343 1.513566 15 H 15 1.4430 1.100 2.284779 -1.451580 0.543165 16 H 16 1.4430 1.100 3.379092 -0.092933 0.125282 17 H 17 1.4430 1.100 -0.697597 -0.019807 1.315791 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.52D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.002352 -0.000106 -0.003286 Rot= 1.000000 0.000837 -0.000286 -0.000186 Ang= 0.10 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5211372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1311. Iteration 1 A*A^-1 deviation from orthogonality is 1.57D-15 for 1070 72. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1311. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1301 845. Error on total polarization charges = 0.01148 SCF Done: E(RM062X) = -346.992603894 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.12381922D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 8.38D-02 8.68D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 7.43D-03 2.13D-02. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 2.24D-04 1.94D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 2.35D-06 2.09D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 1.82D-08 1.40D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 1.11D-10 9.80D-07. 37 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 5.08D-13 5.58D-08. 2 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 2.06D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 327 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63544 -19.61797 -10.64667 -10.60052 -10.54879 Alpha occ. eigenvalues -- -10.54288 -10.52689 -1.19358 -1.14348 -0.90003 Alpha occ. eigenvalues -- -0.85019 -0.80439 -0.68749 -0.63622 -0.59994 Alpha occ. eigenvalues -- -0.56552 -0.55753 -0.52810 -0.50511 -0.48916 Alpha occ. eigenvalues -- -0.46569 -0.45492 -0.45069 -0.43880 -0.42646 Alpha occ. eigenvalues -- -0.40791 -0.35086 -0.33713 Alpha virt. eigenvalues -- -0.00162 0.01434 0.03257 0.03597 0.03783 Alpha virt. eigenvalues -- 0.05820 0.06478 0.07027 0.07717 0.08120 Alpha virt. eigenvalues -- 0.09864 0.10468 0.10693 0.12539 0.13136 Alpha virt. eigenvalues -- 0.13598 0.13970 0.15007 0.15541 0.16540 Alpha virt. eigenvalues -- 0.17331 0.18245 0.18895 0.19428 0.20536 Alpha virt. eigenvalues -- 0.21277 0.21933 0.22434 0.23780 0.24125 Alpha virt. eigenvalues -- 0.24876 0.25380 0.25857 0.25876 0.26381 Alpha virt. eigenvalues -- 0.26833 0.27281 0.28631 0.28891 0.29281 Alpha virt. eigenvalues -- 0.29907 0.30530 0.30734 0.30883 0.31322 Alpha virt. eigenvalues -- 0.31889 0.32656 0.32929 0.33412 0.33915 Alpha virt. eigenvalues -- 0.34171 0.34981 0.35959 0.36521 0.37233 Alpha virt. eigenvalues -- 0.38043 0.38147 0.39253 0.39442 0.40139 Alpha virt. eigenvalues -- 0.40771 0.41370 0.42239 0.42443 0.42626 Alpha virt. eigenvalues -- 0.43589 0.43712 0.44435 0.45437 0.45867 Alpha virt. eigenvalues -- 0.46800 0.47431 0.48263 0.48965 0.49632 Alpha virt. eigenvalues -- 0.50560 0.51025 0.51375 0.52395 0.53599 Alpha virt. eigenvalues -- 0.54054 0.55253 0.55460 0.56894 0.57541 Alpha virt. eigenvalues -- 0.57795 0.58571 0.59293 0.60201 0.61864 Alpha virt. eigenvalues -- 0.62092 0.63266 0.64402 0.64791 0.65715 Alpha virt. eigenvalues -- 0.66766 0.67302 0.68431 0.69338 0.69775 Alpha virt. eigenvalues -- 0.70877 0.71354 0.72334 0.72811 0.73172 Alpha virt. eigenvalues -- 0.73529 0.74709 0.75996 0.76261 0.77105 Alpha virt. eigenvalues -- 0.77589 0.78044 0.79339 0.80220 0.81048 Alpha virt. eigenvalues -- 0.81498 0.81812 0.82947 0.83928 0.87013 Alpha virt. eigenvalues -- 0.87274 0.87569 0.90383 0.91842 0.93075 Alpha virt. eigenvalues -- 0.94813 0.97309 0.98383 0.98756 0.98890 Alpha virt. eigenvalues -- 1.01351 1.02989 1.03911 1.05853 1.07452 Alpha virt. eigenvalues -- 1.08189 1.08936 1.13154 1.14074 1.14856 Alpha virt. eigenvalues -- 1.16036 1.17805 1.19455 1.20379 1.22102 Alpha virt. eigenvalues -- 1.22733 1.23741 1.25382 1.26170 1.27693 Alpha virt. eigenvalues -- 1.27999 1.28983 1.32336 1.33101 1.34004 Alpha virt. eigenvalues -- 1.35424 1.36426 1.38971 1.39713 1.39915 Alpha virt. eigenvalues -- 1.41053 1.42655 1.44546 1.44756 1.46899 Alpha virt. eigenvalues -- 1.48967 1.50130 1.50770 1.54186 1.55549 Alpha virt. eigenvalues -- 1.57667 1.58217 1.61853 1.63213 1.63794 Alpha virt. eigenvalues -- 1.64708 1.66144 1.67396 1.67585 1.68122 Alpha virt. eigenvalues -- 1.69149 1.70629 1.71740 1.73641 1.76067 Alpha virt. eigenvalues -- 1.77807 1.79360 1.84311 1.86927 1.89318 Alpha virt. eigenvalues -- 1.91064 1.93443 1.96783 1.99114 2.00654 Alpha virt. eigenvalues -- 2.02050 2.05278 2.10170 2.11653 2.14409 Alpha virt. eigenvalues -- 2.16209 2.17366 2.19912 2.25236 2.27569 Alpha virt. eigenvalues -- 2.28606 2.32361 2.38415 2.39098 2.40368 Alpha virt. eigenvalues -- 2.45498 2.46590 2.48425 2.52958 2.55986 Alpha virt. eigenvalues -- 2.62003 2.65868 2.67103 2.68398 2.72816 Alpha virt. eigenvalues -- 2.77039 2.78834 2.79391 2.81270 2.84709 Alpha virt. eigenvalues -- 2.85987 2.86849 2.87705 2.88633 2.90169 Alpha virt. eigenvalues -- 2.91855 2.94433 2.95704 2.96895 3.00597 Alpha virt. eigenvalues -- 3.01240 3.02906 3.04476 3.05532 3.06790 Alpha virt. eigenvalues -- 3.08548 3.08942 3.12220 3.12780 3.14114 Alpha virt. eigenvalues -- 3.15696 3.16653 3.17582 3.19966 3.21228 Alpha virt. eigenvalues -- 3.22228 3.23963 3.25867 3.27998 3.28254 Alpha virt. eigenvalues -- 3.30241 3.31453 3.34087 3.35631 3.37123 Alpha virt. eigenvalues -- 3.37793 3.39887 3.41603 3.42503 3.43670 Alpha virt. eigenvalues -- 3.44594 3.47900 3.48290 3.50054 3.50876 Alpha virt. eigenvalues -- 3.52512 3.54194 3.54320 3.56685 3.56839 Alpha virt. eigenvalues -- 3.59080 3.60978 3.62533 3.63133 3.66456 Alpha virt. eigenvalues -- 3.67377 3.71891 3.72167 3.74309 3.76137 Alpha virt. eigenvalues -- 3.78489 3.79205 3.83233 3.86133 3.86599 Alpha virt. eigenvalues -- 3.87094 3.90223 3.91661 3.93851 3.94407 Alpha virt. eigenvalues -- 3.97092 3.99179 4.00399 4.01344 4.01839 Alpha virt. eigenvalues -- 4.03680 4.06099 4.06457 4.07990 4.08776 Alpha virt. eigenvalues -- 4.10722 4.11399 4.12968 4.13301 4.14528 Alpha virt. eigenvalues -- 4.17557 4.19095 4.19959 4.21195 4.22609 Alpha virt. eigenvalues -- 4.23901 4.26245 4.28408 4.30308 4.32842 Alpha virt. eigenvalues -- 4.34471 4.37856 4.38374 4.41035 4.42473 Alpha virt. eigenvalues -- 4.46629 4.47747 4.48976 4.51230 4.53974 Alpha virt. eigenvalues -- 4.57437 4.59190 4.64477 4.67201 4.67896 Alpha virt. eigenvalues -- 4.68427 4.69110 4.72168 4.75805 4.78737 Alpha virt. eigenvalues -- 4.81285 4.81331 4.85030 4.86951 4.91201 Alpha virt. eigenvalues -- 4.94456 5.00380 5.01838 5.05374 5.08847 Alpha virt. eigenvalues -- 5.10688 5.10900 5.14885 5.16994 5.19747 Alpha virt. eigenvalues -- 5.20901 5.23544 5.25178 5.25776 5.28825 Alpha virt. eigenvalues -- 5.31304 5.34336 5.36915 5.38164 5.38728 Alpha virt. eigenvalues -- 5.41005 5.45592 5.46038 5.47789 5.48255 Alpha virt. eigenvalues -- 5.53351 5.60281 5.62407 5.63910 5.64882 Alpha virt. eigenvalues -- 5.67131 5.69413 5.71626 5.73437 5.75154 Alpha virt. eigenvalues -- 5.79293 5.83828 6.00664 6.16777 6.21927 Alpha virt. eigenvalues -- 6.40701 6.49043 6.55085 6.59993 6.70846 Alpha virt. eigenvalues -- 6.74551 6.90056 6.91693 6.95874 6.99152 Alpha virt. eigenvalues -- 7.13348 7.23955 7.28599 7.48251 7.67118 Alpha virt. eigenvalues -- 23.32613 23.47802 23.68902 23.85723 23.92497 Alpha virt. eigenvalues -- 44.50918 44.65885 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.828176 -0.170785 0.040551 -0.002632 -0.009118 0.057514 2 C -0.170785 5.861170 -0.508789 -0.009554 0.036821 0.164044 3 C 0.040551 -0.508789 7.058186 0.310209 0.305012 -0.243075 4 H -0.002632 -0.009554 0.310209 0.358642 -0.010192 -0.044901 5 H -0.009118 0.036821 0.305012 -0.010192 0.391958 0.034118 6 C 0.057514 0.164044 -0.243075 -0.044901 0.034118 5.683762 7 O 0.003179 0.018093 -0.018062 0.008155 -0.007377 -0.167741 8 H -0.049362 0.028720 -0.010018 0.017613 -0.000028 -0.036351 9 C 0.007834 -0.053258 0.099368 -0.049179 -0.018788 -0.169903 10 H -0.000090 -0.000063 -0.013888 0.004536 -0.008817 -0.052056 11 H -0.000902 0.010832 -0.031063 -0.012362 0.003732 -0.019745 12 H 0.000146 0.000099 0.001488 -0.000102 -0.001492 -0.031800 13 C 0.015847 -0.107326 -0.136631 0.021688 -0.036926 -0.033125 14 H -0.005474 -0.040088 0.003658 -0.000373 -0.001772 -0.011180 15 H -0.002452 -0.034182 -0.007735 -0.000915 -0.009695 0.000945 16 H -0.009173 -0.036223 0.000759 -0.000365 -0.000065 -0.001024 17 H -0.009251 0.042606 -0.090277 0.006532 -0.007954 0.371297 7 8 9 10 11 12 1 O 0.003179 -0.049362 0.007834 -0.000090 -0.000902 0.000146 2 C 0.018093 0.028720 -0.053258 -0.000063 0.010832 0.000099 3 C -0.018062 -0.010018 0.099368 -0.013888 -0.031063 0.001488 4 H 0.008155 0.017613 -0.049179 0.004536 -0.012362 -0.000102 5 H -0.007377 -0.000028 -0.018788 -0.008817 0.003732 -0.001492 6 C -0.167741 -0.036351 -0.169903 -0.052056 -0.019745 -0.031800 7 O 8.770753 0.146067 0.042009 0.003582 -0.005992 -0.006037 8 H 0.146067 0.546136 -0.036442 -0.000919 0.000120 0.004202 9 C 0.042009 -0.036442 6.363123 0.411969 0.396501 0.395604 10 H 0.003582 -0.000919 0.411969 0.322681 0.020158 0.023451 11 H -0.005992 0.000120 0.396501 0.020158 0.324523 0.022100 12 H -0.006037 0.004202 0.395604 0.023451 0.022100 0.306578 13 C -0.008480 0.012943 -0.006847 0.000892 -0.000106 0.000147 14 H 0.001638 -0.000170 -0.000551 0.000021 0.000048 -0.000010 15 H -0.000024 -0.000762 0.000075 0.000028 0.000158 -0.000044 16 H -0.000179 0.000048 0.000025 -0.000001 0.000010 -0.000012 17 H -0.113469 0.032608 -0.078071 -0.003996 -0.001038 0.000546 13 14 15 16 17 1 O 0.015847 -0.005474 -0.002452 -0.009173 -0.009251 2 C -0.107326 -0.040088 -0.034182 -0.036223 0.042606 3 C -0.136631 0.003658 -0.007735 0.000759 -0.090277 4 H 0.021688 -0.000373 -0.000915 -0.000365 0.006532 5 H -0.036926 -0.001772 -0.009695 -0.000065 -0.007954 6 C -0.033125 -0.011180 0.000945 -0.001024 0.371297 7 O -0.008480 0.001638 -0.000024 -0.000179 -0.113469 8 H 0.012943 -0.000170 -0.000762 0.000048 0.032608 9 C -0.006847 -0.000551 0.000075 0.000025 -0.078071 10 H 0.000892 0.000021 0.000028 -0.000001 -0.003996 11 H -0.000106 0.000048 0.000158 0.000010 -0.001038 12 H 0.000147 -0.000010 -0.000044 -0.000012 0.000546 13 C 6.084470 0.397467 0.408684 0.404023 0.006086 14 H 0.397467 0.355321 0.009415 0.019208 0.002469 15 H 0.408684 0.009415 0.350369 0.025846 -0.000924 16 H 0.404023 0.019208 0.025846 0.301013 0.000117 17 H 0.006086 0.002469 -0.000924 0.000117 0.481367 Mulliken charges: 1 1 O -0.694007 2 C 0.797883 3 C -0.759694 4 H 0.403198 5 H 0.340585 6 C 0.499222 7 O -0.666114 8 H 0.345597 9 C -1.303468 10 H 0.292512 11 H 0.293025 12 H 0.285136 13 C -1.022807 14 H 0.270373 15 H 0.261213 16 H 0.295994 17 H 0.361352 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.694007 2 C 0.797883 3 C -0.015911 6 C 0.860574 7 O -0.320517 9 C -0.432795 13 C -0.195227 APT charges: 1 1 O -0.567589 2 C 0.982046 3 C -1.071440 4 H 0.543588 5 H 0.458318 6 C 0.410852 7 O -0.864428 8 H 0.566584 9 C -2.192044 10 H 0.487948 11 H 0.399739 12 H 0.689363 13 C -1.863997 14 H 0.356812 15 H 0.352274 16 H 0.789534 17 H 0.522440 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.567589 2 C 0.982046 3 C -0.069534 6 C 0.933292 7 O -0.297844 9 C -0.614994 13 C -0.365377 Electronic spatial extent (au): = 910.1015 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2630 Y= -4.8399 Z= 0.6114 Tot= 5.0392 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.5435 YY= -50.4833 ZZ= -42.9569 XY= -0.6390 XZ= 2.1621 YZ= 1.0340 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1178 YY= -4.8221 ZZ= 2.7043 XY= -0.6390 XZ= 2.1621 YZ= 1.0340 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6664 YYY= -53.3886 ZZZ= 10.1635 XYY= -3.1428 XXY= -26.6050 XXZ= 7.3315 XZZ= -4.2146 YZZ= -14.2039 YYZ= 4.4148 XYZ= 3.5540 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -758.6720 YYYY= -279.6993 ZZZZ= -118.9709 XXXY= -20.4503 XXXZ= -2.2178 YYYX= -10.2779 YYYZ= 11.2886 ZZZX= 2.6987 ZZZY= 12.3240 XXYY= -203.6263 XXZZ= -149.8338 YYZZ= -71.9844 XXYZ= 7.9119 YYXZ= 5.7846 ZZXY= -4.6010 N-N= 3.217304277538D+02 E-N=-1.453950704108D+03 KE= 3.453707316059D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.511 1.291 83.839 0.370 -3.389 73.916 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003191679 -0.000786817 -0.003716595 2 6 0.001586944 0.000791413 -0.000579652 3 6 0.000597477 0.001317234 0.000458959 4 1 0.002099531 0.000443833 -0.000156601 5 1 -0.000443085 0.001422984 0.002347466 6 6 -0.000287169 -0.000033936 -0.000490215 7 8 -0.003520326 -0.000167583 0.000636021 8 1 -0.004589087 0.003187960 0.001070304 9 6 -0.000230791 -0.000797210 -0.000198889 10 1 -0.000711898 -0.000745900 -0.000064188 11 1 -0.001781424 -0.000826954 0.000168254 12 1 0.001055720 0.000713275 0.000317373 13 6 0.000921131 -0.000355995 -0.000020771 14 1 0.000631400 -0.001555200 0.000430932 15 1 -0.000145836 -0.000349468 -0.000722861 16 1 0.001693849 -0.001534471 0.001223070 17 1 -0.000068113 -0.000723164 -0.000702606 ------------------------------------------------------------------- Cartesian Forces: Max 0.004589087 RMS 0.001455700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 40 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 1.49914 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.541017 1.499203 -0.616399 2 6 0 1.377922 0.326230 -0.332049 3 6 0 0.077332 -0.343945 -0.681493 4 1 0 -0.223333 -0.064082 -1.692580 5 1 0 0.133002 -1.428444 -0.605478 6 6 0 -0.984069 0.225769 0.282258 7 8 0 -1.053811 1.632285 0.141360 8 1 0 -0.180673 1.945088 -0.141147 9 6 0 -2.343866 -0.359550 -0.027153 10 1 0 -2.631486 -0.074054 -1.039232 11 1 0 -2.305403 -1.445577 0.040371 12 1 0 -3.096776 0.010627 0.667422 13 6 0 2.404305 -0.375422 0.505024 14 1 0 2.312230 0.028978 1.515931 15 1 0 2.283771 -1.453337 0.538887 16 1 0 3.388098 -0.100980 0.131864 17 1 0 -0.698260 -0.022789 1.312414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.217916 0.000000 3 C 2.354528 1.504254 0.000000 4 H 2.591323 2.137149 1.091338 0.000000 5 H 3.248652 2.168749 1.088584 1.780519 0.000000 6 C 2.967369 2.442636 1.542713 2.136053 2.184569 7 O 2.706481 2.800575 2.421168 2.632621 3.366653 8 H 1.840895 2.255296 2.366054 2.538805 3.419753 9 C 4.346779 3.796705 2.508108 2.712492 2.758962 10 H 4.479252 4.090928 2.745635 2.495229 3.108843 11 H 4.888560 4.104252 2.722519 3.040833 2.522545 12 H 5.037179 4.595810 3.467024 3.719122 3.758013 13 C 2.348846 1.498823 2.612206 3.439604 2.738775 14 H 2.702436 2.091966 3.156345 4.090511 3.372461 15 H 3.256358 2.178521 2.754715 3.632498 2.436391 16 H 2.555816 2.106782 3.417858 4.046281 3.591863 17 H 3.324325 2.671442 2.163411 3.042573 2.518962 6 7 8 9 10 6 C 0.000000 7 O 1.415275 0.000000 8 H 1.944422 0.969549 0.000000 9 C 1.512409 2.379085 3.162871 0.000000 10 H 2.133123 2.606616 3.299996 1.090200 0.000000 11 H 2.144255 3.324141 4.005501 1.088804 1.775654 12 H 2.158279 2.660869 3.591599 1.089191 1.770969 13 C 3.448498 4.015184 3.533329 4.777928 5.275864 14 H 3.525091 3.973697 3.554145 4.920498 5.565950 15 H 3.682939 4.562734 4.252672 4.788716 5.343466 16 H 4.386938 4.768107 4.122748 5.739996 6.132502 17 H 1.097583 2.058410 2.500654 2.148457 3.044705 11 12 13 14 15 11 H 0.000000 12 H 1.772003 0.000000 13 C 4.852060 5.517002 0.000000 14 H 5.066964 5.475185 1.092681 0.000000 15 H 4.616178 5.577634 1.085162 1.775580 0.000000 16 H 5.850834 6.507908 1.087388 1.757845 1.792784 17 H 2.495061 2.483951 3.225235 3.017805 3.396663 16 17 16 H 0.000000 17 H 4.254189 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8625519 1.7223253 1.4510318 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 321.1240282054 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.541017 1.499203 -0.616399 2 C 2 1.9255 1.100 1.377922 0.326230 -0.332049 3 C 3 1.9255 1.100 0.077332 -0.343945 -0.681493 4 H 4 1.4430 1.100 -0.223333 -0.064082 -1.692580 5 H 5 1.4430 1.100 0.133002 -1.428444 -0.605478 6 C 6 1.9255 1.100 -0.984069 0.225769 0.282258 7 O 7 1.7500 1.100 -1.053811 1.632285 0.141360 8 H 8 1.4430 1.100 -0.180673 1.945088 -0.141147 9 C 9 1.9255 1.100 -2.343866 -0.359550 -0.027153 10 H 10 1.4430 1.100 -2.631486 -0.074054 -1.039232 11 H 11 1.4430 1.100 -2.305403 -1.445577 0.040371 12 H 12 1.4430 1.100 -3.096776 0.010627 0.667422 13 C 13 1.9255 1.100 2.404305 -0.375422 0.505024 14 H 14 1.4430 1.100 2.312230 0.028978 1.515931 15 H 15 1.4430 1.100 2.283771 -1.453337 0.538887 16 H 16 1.4430 1.100 3.388098 -0.100980 0.131864 17 H 17 1.4430 1.100 -0.698260 -0.022789 1.312414 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.53D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.002204 0.000113 -0.003258 Rot= 1.000000 0.000867 -0.000330 -0.000157 Ang= 0.11 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5227200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1311. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 1279 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1311. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1150 242. Error on total polarization charges = 0.01148 SCF Done: E(RM062X) = -346.993517595 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.12467157D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63503 -19.61951 -10.64619 -10.60051 -10.54839 Alpha occ. eigenvalues -- -10.54278 -10.52688 -1.19232 -1.14467 -0.89983 Alpha occ. eigenvalues -- -0.84998 -0.80409 -0.68797 -0.63555 -0.59931 Alpha occ. eigenvalues -- -0.56488 -0.55768 -0.52813 -0.50481 -0.48887 Alpha occ. eigenvalues -- -0.46566 -0.45509 -0.45085 -0.43902 -0.42668 Alpha occ. eigenvalues -- -0.40750 -0.35155 -0.33693 Alpha virt. eigenvalues -- -0.00100 0.01419 0.03253 0.03598 0.03768 Alpha virt. eigenvalues -- 0.05818 0.06465 0.07025 0.07699 0.08123 Alpha virt. eigenvalues -- 0.09844 0.10440 0.10685 0.12533 0.13099 Alpha virt. eigenvalues -- 0.13590 0.13978 0.14983 0.15558 0.16516 Alpha virt. eigenvalues -- 0.17315 0.18173 0.18873 0.19338 0.20521 Alpha virt. eigenvalues -- 0.21254 0.21896 0.22431 0.23797 0.24115 Alpha virt. eigenvalues -- 0.24885 0.25324 0.25823 0.25879 0.26366 Alpha virt. eigenvalues -- 0.26842 0.27244 0.28619 0.28844 0.29240 Alpha virt. eigenvalues -- 0.29842 0.30492 0.30695 0.30890 0.31322 Alpha virt. eigenvalues -- 0.31868 0.32643 0.32903 0.33406 0.33878 Alpha virt. eigenvalues -- 0.34220 0.34966 0.35858 0.36518 0.37189 Alpha virt. eigenvalues -- 0.38009 0.38110 0.39295 0.39422 0.40068 Alpha virt. eigenvalues -- 0.40760 0.41351 0.42211 0.42485 0.42648 Alpha virt. eigenvalues -- 0.43551 0.43675 0.44458 0.45453 0.45813 Alpha virt. eigenvalues -- 0.46705 0.47374 0.48234 0.48983 0.49491 Alpha virt. eigenvalues -- 0.50539 0.51038 0.51462 0.52401 0.53571 Alpha virt. eigenvalues -- 0.53942 0.55225 0.55578 0.56831 0.57473 Alpha virt. eigenvalues -- 0.57755 0.58455 0.59285 0.60148 0.61766 Alpha virt. eigenvalues -- 0.62196 0.63139 0.64370 0.64781 0.65641 Alpha virt. eigenvalues -- 0.66770 0.67370 0.68397 0.69360 0.69806 Alpha virt. eigenvalues -- 0.70904 0.71316 0.72301 0.72795 0.73158 Alpha virt. eigenvalues -- 0.73472 0.74663 0.75982 0.76323 0.77039 Alpha virt. eigenvalues -- 0.77563 0.78121 0.79292 0.80296 0.81027 Alpha virt. eigenvalues -- 0.81417 0.81963 0.82880 0.83912 0.86923 Alpha virt. eigenvalues -- 0.87248 0.87470 0.90452 0.91748 0.92959 Alpha virt. eigenvalues -- 0.94786 0.97241 0.98308 0.98424 0.98770 Alpha virt. eigenvalues -- 1.01330 1.03106 1.03984 1.05805 1.07280 Alpha virt. eigenvalues -- 1.08261 1.09005 1.13015 1.13998 1.14867 Alpha virt. eigenvalues -- 1.15785 1.17640 1.19303 1.20489 1.21944 Alpha virt. eigenvalues -- 1.22663 1.23647 1.25357 1.26092 1.27642 Alpha virt. eigenvalues -- 1.27809 1.28890 1.32307 1.33092 1.33865 Alpha virt. eigenvalues -- 1.35260 1.36365 1.38551 1.39719 1.39951 Alpha virt. eigenvalues -- 1.40839 1.42591 1.44375 1.44655 1.46894 Alpha virt. eigenvalues -- 1.48998 1.50165 1.50824 1.54073 1.55620 Alpha virt. eigenvalues -- 1.57472 1.58242 1.61885 1.63257 1.63703 Alpha virt. eigenvalues -- 1.64692 1.66212 1.67246 1.67614 1.68105 Alpha virt. eigenvalues -- 1.69185 1.70546 1.71734 1.73684 1.76341 Alpha virt. eigenvalues -- 1.78010 1.79337 1.84592 1.86887 1.89212 Alpha virt. eigenvalues -- 1.91001 1.93500 1.96478 1.99069 2.00528 Alpha virt. eigenvalues -- 2.02156 2.05073 2.09882 2.11245 2.14186 Alpha virt. eigenvalues -- 2.15961 2.17126 2.19853 2.25121 2.27256 Alpha virt. eigenvalues -- 2.28683 2.31911 2.38095 2.38581 2.39941 Alpha virt. eigenvalues -- 2.45326 2.46746 2.48626 2.52963 2.56108 Alpha virt. eigenvalues -- 2.61729 2.65964 2.67013 2.68593 2.72795 Alpha virt. eigenvalues -- 2.77097 2.78528 2.79265 2.81225 2.84527 Alpha virt. eigenvalues -- 2.85881 2.86462 2.87509 2.88614 2.90031 Alpha virt. eigenvalues -- 2.91850 2.94551 2.95502 2.96811 3.00519 Alpha virt. eigenvalues -- 3.01446 3.02944 3.04623 3.05456 3.07026 Alpha virt. eigenvalues -- 3.08396 3.08737 3.12167 3.12855 3.14240 Alpha virt. eigenvalues -- 3.15593 3.16466 3.17636 3.19447 3.21427 Alpha virt. eigenvalues -- 3.22150 3.23916 3.25824 3.27752 3.28197 Alpha virt. eigenvalues -- 3.30147 3.31205 3.34125 3.35756 3.37309 Alpha virt. eigenvalues -- 3.37981 3.39931 3.41471 3.42363 3.43577 Alpha virt. eigenvalues -- 3.44602 3.47930 3.48442 3.49656 3.50728 Alpha virt. eigenvalues -- 3.52351 3.54178 3.54472 3.56450 3.56631 Alpha virt. eigenvalues -- 3.58800 3.61045 3.62290 3.63048 3.66815 Alpha virt. eigenvalues -- 3.67341 3.71497 3.72467 3.73446 3.76116 Alpha virt. eigenvalues -- 3.78296 3.78727 3.83039 3.86256 3.86419 Alpha virt. eigenvalues -- 3.86805 3.90204 3.91456 3.93747 3.94204 Alpha virt. eigenvalues -- 3.97086 3.99038 4.00287 4.01340 4.01669 Alpha virt. eigenvalues -- 4.03664 4.05932 4.06444 4.07803 4.08735 Alpha virt. eigenvalues -- 4.10557 4.11354 4.13046 4.13277 4.14389 Alpha virt. eigenvalues -- 4.17432 4.19305 4.19878 4.20972 4.22389 Alpha virt. eigenvalues -- 4.23934 4.26296 4.28493 4.29971 4.32689 Alpha virt. eigenvalues -- 4.34108 4.37469 4.38284 4.40888 4.42149 Alpha virt. eigenvalues -- 4.46286 4.47609 4.48924 4.50972 4.53907 Alpha virt. eigenvalues -- 4.57195 4.58896 4.64358 4.67186 4.67811 Alpha virt. eigenvalues -- 4.68233 4.69332 4.72179 4.75776 4.78656 Alpha virt. eigenvalues -- 4.81195 4.81435 4.85081 4.86945 4.91158 Alpha virt. eigenvalues -- 4.94419 5.00303 5.01892 5.05272 5.09063 Alpha virt. eigenvalues -- 5.10389 5.11053 5.14591 5.16954 5.19995 Alpha virt. eigenvalues -- 5.20731 5.23471 5.24939 5.25814 5.28492 Alpha virt. eigenvalues -- 5.31528 5.34357 5.36635 5.38028 5.38521 Alpha virt. eigenvalues -- 5.40429 5.44287 5.45894 5.46580 5.48086 Alpha virt. eigenvalues -- 5.53271 5.60397 5.62423 5.63900 5.64736 Alpha virt. eigenvalues -- 5.66986 5.69217 5.71628 5.73277 5.74864 Alpha virt. eigenvalues -- 5.79248 5.83207 6.00543 6.16976 6.21758 Alpha virt. eigenvalues -- 6.40773 6.50105 6.55021 6.59424 6.70316 Alpha virt. eigenvalues -- 6.73531 6.87856 6.91433 6.95140 6.98647 Alpha virt. eigenvalues -- 7.13548 7.23134 7.28508 7.46697 7.65896 Alpha virt. eigenvalues -- 23.32909 23.47254 23.68810 23.85077 23.92387 Alpha virt. eigenvalues -- 44.50862 44.65341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.820662 -0.169409 0.036757 0.000927 -0.009192 0.056767 2 C -0.169409 5.864413 -0.502664 -0.011495 0.036267 0.159511 3 C 0.036757 -0.502664 7.047129 0.311515 0.308512 -0.241834 4 H 0.000927 -0.011495 0.311515 0.358193 -0.010825 -0.043857 5 H -0.009192 0.036267 0.308512 -0.010825 0.391930 0.033523 6 C 0.056767 0.159511 -0.241834 -0.043857 0.033523 5.688347 7 O 0.003132 0.016394 -0.019945 0.007807 -0.007226 -0.167414 8 H -0.043433 0.027276 -0.007038 0.015744 0.000233 -0.034861 9 C 0.007549 -0.051505 0.093341 -0.048013 -0.018195 -0.166529 10 H -0.000083 0.000613 -0.014423 0.004810 -0.008844 -0.051271 11 H -0.000921 0.010167 -0.030752 -0.012311 0.003873 -0.020258 12 H 0.000172 -0.000234 0.001803 -0.000004 -0.001630 -0.030495 13 C 0.016015 -0.109181 -0.133994 0.020530 -0.039006 -0.032467 14 H -0.005591 -0.040933 0.004360 -0.000389 -0.001742 -0.010988 15 H -0.002741 -0.034212 -0.007552 -0.000933 -0.010010 0.000569 16 H -0.009508 -0.034767 0.000895 -0.000476 0.000024 -0.000949 17 H -0.007807 0.041941 -0.088090 0.007047 -0.008672 0.369243 7 8 9 10 11 12 1 O 0.003132 -0.043433 0.007549 -0.000083 -0.000921 0.000172 2 C 0.016394 0.027276 -0.051505 0.000613 0.010167 -0.000234 3 C -0.019945 -0.007038 0.093341 -0.014423 -0.030752 0.001803 4 H 0.007807 0.015744 -0.048013 0.004810 -0.012311 -0.000004 5 H -0.007226 0.000233 -0.018195 -0.008844 0.003873 -0.001630 6 C -0.167414 -0.034861 -0.166529 -0.051271 -0.020258 -0.030495 7 O 8.767714 0.148650 0.040928 0.003472 -0.005978 -0.005845 8 H 0.148650 0.542128 -0.035463 -0.001166 0.000063 0.004073 9 C 0.040928 -0.035463 6.359047 0.411474 0.397445 0.395628 10 H 0.003472 -0.001166 0.411474 0.321265 0.020403 0.023656 11 H -0.005978 0.000063 0.397445 0.020403 0.323269 0.021505 12 H -0.005845 0.004073 0.395628 0.023656 0.021505 0.305320 13 C -0.007792 0.012207 -0.006677 0.000890 -0.000154 0.000123 14 H 0.001611 -0.000284 -0.000492 0.000021 0.000044 -0.000010 15 H 0.000020 -0.000696 0.000081 0.000030 0.000153 -0.000043 16 H -0.000205 0.000008 0.000033 -0.000003 0.000013 -0.000012 17 H -0.114754 0.031987 -0.076328 -0.004108 -0.000951 0.000258 13 14 15 16 17 1 O 0.016015 -0.005591 -0.002741 -0.009508 -0.007807 2 C -0.109181 -0.040933 -0.034212 -0.034767 0.041941 3 C -0.133994 0.004360 -0.007552 0.000895 -0.088090 4 H 0.020530 -0.000389 -0.000933 -0.000476 0.007047 5 H -0.039006 -0.001742 -0.010010 0.000024 -0.008672 6 C -0.032467 -0.010988 0.000569 -0.000949 0.369243 7 O -0.007792 0.001611 0.000020 -0.000205 -0.114754 8 H 0.012207 -0.000284 -0.000696 0.000008 0.031987 9 C -0.006677 -0.000492 0.000081 0.000033 -0.076328 10 H 0.000890 0.000021 0.000030 -0.000003 -0.004108 11 H -0.000154 0.000044 0.000153 0.000013 -0.000951 12 H 0.000123 -0.000010 -0.000043 -0.000012 0.000258 13 C 6.086418 0.397480 0.409540 0.402548 0.005937 14 H 0.397480 0.356435 0.009080 0.019095 0.002280 15 H 0.409540 0.009080 0.351568 0.025698 -0.000799 16 H 0.402548 0.019095 0.025698 0.300444 0.000084 17 H 0.005937 0.002280 -0.000799 0.000084 0.480910 Mulliken charges: 1 1 O -0.693296 2 C 0.797821 3 C -0.758019 4 H 0.401730 5 H 0.340979 6 C 0.492963 7 O -0.660569 8 H 0.340569 9 C -1.302324 10 H 0.293265 11 H 0.294390 12 H 0.285735 13 C -1.022417 14 H 0.270022 15 H 0.260249 16 H 0.297079 17 H 0.361825 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.693296 2 C 0.797821 3 C -0.015310 6 C 0.854787 7 O -0.320000 9 C -0.428935 13 C -0.195067 Electronic spatial extent (au): = 914.7362 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2202 Y= -4.7889 Z= 0.6618 Tot= 4.9860 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7370 YY= -50.3225 ZZ= -43.0327 XY= -0.7044 XZ= 2.2682 YZ= 1.0898 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9604 YY= -4.6251 ZZ= 2.6647 XY= -0.7044 XZ= 2.2682 YZ= 1.0898 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.9099 YYY= -52.8659 ZZZ= 10.5119 XYY= -3.3981 XXY= -26.9847 XXZ= 7.5963 XZZ= -4.3487 YZZ= -14.2935 YYZ= 4.6481 XYZ= 3.7325 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -764.7073 YYYY= -278.4600 ZZZZ= -119.7275 XXXY= -20.5953 XXXZ= -0.8244 YYYX= -10.3647 YYYZ= 12.0040 ZZZX= 3.5491 ZZZY= 12.9630 XXYY= -204.9275 XXZZ= -150.9973 YYZZ= -72.2995 XXYZ= 8.3906 YYXZ= 6.3363 ZZXY= -4.7127 N-N= 3.211240282054D+02 E-N=-1.452730130172D+03 KE= 3.453620607835D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.356 1.386 83.820 0.373 -3.589 73.993 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002401237 -0.000572299 -0.002922462 2 6 0.001218377 0.000574788 -0.000477353 3 6 0.000497000 0.000972697 0.000347251 4 1 0.001638115 0.000270609 -0.000138412 5 1 -0.000050086 0.001075676 0.001662603 6 6 -0.000283733 0.000046580 -0.000324117 7 8 -0.002572726 -0.000018951 0.000494444 8 1 -0.003524631 0.002478477 0.000932687 9 6 -0.000205197 -0.000565206 -0.000130653 10 1 -0.000634928 -0.000717585 -0.000057008 11 1 -0.001244560 -0.000579128 0.000284512 12 1 0.000624740 0.000461336 0.000169685 13 6 0.000692627 -0.000277976 -0.000034892 14 1 0.000433839 -0.001324393 0.000356744 15 1 -0.000192666 -0.000248709 -0.000739186 16 1 0.001353770 -0.001239702 0.001043213 17 1 -0.000151178 -0.000336213 -0.000467055 ------------------------------------------------------------------- Cartesian Forces: Max 0.003524631 RMS 0.001112846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 40 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 1.59909 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.556948 1.496556 -0.636297 2 6 0 1.385919 0.329411 -0.335205 3 6 0 0.080596 -0.337463 -0.678912 4 1 0 -0.212401 -0.062456 -1.693603 5 1 0 0.133606 -1.421330 -0.594766 6 6 0 -0.986046 0.225808 0.280104 7 8 0 -1.070586 1.632900 0.144439 8 1 0 -0.203778 1.961753 -0.134524 9 6 0 -2.345224 -0.363169 -0.027929 10 1 0 -2.635965 -0.079540 -1.039688 11 1 0 -2.313094 -1.449348 0.042988 12 1 0 -3.093374 0.013447 0.668319 13 6 0 2.408760 -0.377455 0.504690 14 1 0 2.314752 0.019533 1.518443 15 1 0 2.282160 -1.455097 0.533161 16 1 0 3.397379 -0.109349 0.139197 17 1 0 -0.699652 -0.024199 1.309583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.217430 0.000000 3 C 2.354794 1.505564 0.000000 4 H 2.584378 2.133877 1.091363 0.000000 5 H 3.246797 2.168123 1.088421 1.781489 0.000000 6 C 2.986873 2.452663 1.541010 2.139425 2.175335 7 O 2.744463 2.821978 2.425996 2.643692 3.365237 8 H 1.889005 2.287345 2.379836 2.555039 3.430875 9 C 4.365276 3.807298 2.511782 2.722835 2.754198 10 H 4.497480 4.103546 2.752524 2.510290 3.109482 11 H 4.910906 4.121857 2.736271 3.058124 2.528607 12 H 5.052437 4.601190 3.465870 3.726182 3.750648 13 C 2.353583 1.500429 2.612060 3.435433 2.734009 14 H 2.720068 2.096370 3.153929 4.087844 3.361419 15 H 3.256658 2.177562 2.750475 3.622259 2.426859 16 H 2.562715 2.112709 3.423797 4.048687 3.593356 17 H 3.345353 2.679547 2.158943 3.042697 2.504564 6 7 8 9 10 6 C 0.000000 7 O 1.416143 0.000000 8 H 1.948683 0.968154 0.000000 9 C 1.512992 2.374595 3.162660 0.000000 10 H 2.134789 2.604807 3.301777 1.090245 0.000000 11 H 2.150216 3.324811 4.014515 1.088966 1.775614 12 H 2.153285 2.643623 3.576341 1.089186 1.770638 13 C 3.455296 4.034496 3.564526 4.783749 5.284232 14 H 3.531472 3.993915 3.584343 4.924744 5.573460 15 H 3.683836 4.574685 4.277915 4.787464 5.343591 16 H 4.398476 4.795641 4.163258 5.750639 6.147511 17 H 1.097430 2.059400 2.505063 2.147498 3.044906 11 12 13 14 15 11 H 0.000000 12 H 1.771904 0.000000 13 C 4.863952 5.518429 0.000000 14 H 5.074597 5.474538 1.092764 0.000000 15 H 4.621327 5.574159 1.085426 1.773803 0.000000 16 H 5.866375 6.513441 1.087581 1.758128 1.791636 17 H 2.497701 2.478415 3.230305 3.021947 3.397279 16 17 16 H 0.000000 17 H 4.261773 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8503040 1.7089721 1.4419193 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.4970262272 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.556948 1.496556 -0.636297 2 C 2 1.9255 1.100 1.385919 0.329411 -0.335205 3 C 3 1.9255 1.100 0.080596 -0.337463 -0.678912 4 H 4 1.4430 1.100 -0.212401 -0.062456 -1.693603 5 H 5 1.4430 1.100 0.133606 -1.421330 -0.594766 6 C 6 1.9255 1.100 -0.986046 0.225808 0.280104 7 O 7 1.7500 1.100 -1.070586 1.632900 0.144439 8 H 8 1.4430 1.100 -0.203778 1.961753 -0.134524 9 C 9 1.9255 1.100 -2.345224 -0.363169 -0.027929 10 H 10 1.4430 1.100 -2.635965 -0.079540 -1.039688 11 H 11 1.4430 1.100 -2.313094 -1.449348 0.042988 12 H 12 1.4430 1.100 -3.093374 0.013447 0.668319 13 C 13 1.9255 1.100 2.408760 -0.377455 0.504690 14 H 14 1.4430 1.100 2.314752 0.019533 1.518443 15 H 15 1.4430 1.100 2.282160 -1.455097 0.533161 16 H 16 1.4430 1.100 3.397379 -0.109349 0.139197 17 H 17 1.4430 1.100 -0.699652 -0.024199 1.309583 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.54D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.002163 0.000436 -0.003290 Rot= 1.000000 0.000910 -0.000359 -0.000124 Ang= 0.11 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5219283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1304. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 728 466. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1302 892. Error on total polarization charges = 0.01149 SCF Done: E(RM062X) = -346.994201152 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.12452744D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63470 -19.62087 -10.64579 -10.60059 -10.54808 Alpha occ. eigenvalues -- -10.54273 -10.52690 -1.19109 -1.14562 -0.89960 Alpha occ. eigenvalues -- -0.84977 -0.80377 -0.68846 -0.63494 -0.59879 Alpha occ. eigenvalues -- -0.56420 -0.55769 -0.52813 -0.50450 -0.48857 Alpha occ. eigenvalues -- -0.46561 -0.45517 -0.45095 -0.43923 -0.42681 Alpha occ. eigenvalues -- -0.40714 -0.35216 -0.33671 Alpha virt. eigenvalues -- -0.00049 0.01403 0.03249 0.03597 0.03754 Alpha virt. eigenvalues -- 0.05814 0.06452 0.07023 0.07680 0.08126 Alpha virt. eigenvalues -- 0.09822 0.10413 0.10674 0.12526 0.13059 Alpha virt. eigenvalues -- 0.13580 0.13989 0.14957 0.15569 0.16493 Alpha virt. eigenvalues -- 0.17299 0.18097 0.18850 0.19248 0.20500 Alpha virt. eigenvalues -- 0.21233 0.21862 0.22423 0.23803 0.24107 Alpha virt. eigenvalues -- 0.24884 0.25275 0.25782 0.25880 0.26350 Alpha virt. eigenvalues -- 0.26850 0.27212 0.28598 0.28796 0.29183 Alpha virt. eigenvalues -- 0.29775 0.30456 0.30661 0.30894 0.31316 Alpha virt. eigenvalues -- 0.31846 0.32632 0.32878 0.33406 0.33822 Alpha virt. eigenvalues -- 0.34284 0.34950 0.35762 0.36516 0.37151 Alpha virt. eigenvalues -- 0.37966 0.38097 0.39317 0.39415 0.40004 Alpha virt. eigenvalues -- 0.40751 0.41329 0.42173 0.42539 0.42675 Alpha virt. eigenvalues -- 0.43508 0.43634 0.44485 0.45455 0.45757 Alpha virt. eigenvalues -- 0.46609 0.47315 0.48199 0.48987 0.49361 Alpha virt. eigenvalues -- 0.50516 0.51056 0.51550 0.52417 0.53544 Alpha virt. eigenvalues -- 0.53828 0.55194 0.55707 0.56773 0.57394 Alpha virt. eigenvalues -- 0.57693 0.58368 0.59301 0.60095 0.61665 Alpha virt. eigenvalues -- 0.62286 0.63003 0.64343 0.64706 0.65609 Alpha virt. eigenvalues -- 0.66750 0.67434 0.68371 0.69359 0.69848 Alpha virt. eigenvalues -- 0.70907 0.71267 0.72269 0.72776 0.73150 Alpha virt. eigenvalues -- 0.73423 0.74592 0.75960 0.76381 0.76954 Alpha virt. eigenvalues -- 0.77557 0.78170 0.79228 0.80344 0.81022 Alpha virt. eigenvalues -- 0.81336 0.82145 0.82818 0.83883 0.86808 Alpha virt. eigenvalues -- 0.87134 0.87469 0.90524 0.91666 0.92822 Alpha virt. eigenvalues -- 0.94757 0.97196 0.97889 0.98292 0.98820 Alpha virt. eigenvalues -- 1.01328 1.03198 1.04059 1.05785 1.07120 Alpha virt. eigenvalues -- 1.08296 1.09088 1.12881 1.13850 1.14848 Alpha virt. eigenvalues -- 1.15496 1.17432 1.19149 1.20567 1.21800 Alpha virt. eigenvalues -- 1.22620 1.23577 1.25284 1.26083 1.27516 Alpha virt. eigenvalues -- 1.27716 1.28792 1.32271 1.33052 1.33748 Alpha virt. eigenvalues -- 1.35044 1.36301 1.38155 1.39663 1.39935 Alpha virt. eigenvalues -- 1.40723 1.42581 1.44185 1.44584 1.46873 Alpha virt. eigenvalues -- 1.49047 1.50207 1.50873 1.53953 1.55554 Alpha virt. eigenvalues -- 1.57519 1.58276 1.61852 1.63246 1.63665 Alpha virt. eigenvalues -- 1.64689 1.66268 1.67089 1.67627 1.68105 Alpha virt. eigenvalues -- 1.69222 1.70474 1.71718 1.73729 1.76598 Alpha virt. eigenvalues -- 1.78248 1.79318 1.84823 1.86880 1.89124 Alpha virt. eigenvalues -- 1.90892 1.93556 1.96159 1.98950 2.00563 Alpha virt. eigenvalues -- 2.02263 2.04791 2.09495 2.10876 2.13900 Alpha virt. eigenvalues -- 2.15783 2.16946 2.19788 2.24957 2.26841 Alpha virt. eigenvalues -- 2.28781 2.31488 2.37041 2.38592 2.39693 Alpha virt. eigenvalues -- 2.45161 2.46886 2.48974 2.52995 2.56247 Alpha virt. eigenvalues -- 2.61378 2.65975 2.66946 2.68785 2.72741 Alpha virt. eigenvalues -- 2.77119 2.78250 2.79173 2.81169 2.84345 Alpha virt. eigenvalues -- 2.85757 2.86075 2.87303 2.88674 2.89840 Alpha virt. eigenvalues -- 2.91833 2.94609 2.95316 2.96761 3.00444 Alpha virt. eigenvalues -- 3.01605 3.03020 3.04761 3.05423 3.07245 Alpha virt. eigenvalues -- 3.08172 3.08567 3.12041 3.13015 3.14335 Alpha virt. eigenvalues -- 3.15450 3.16330 3.17640 3.19021 3.21624 Alpha virt. eigenvalues -- 3.22094 3.23867 3.25796 3.27506 3.28144 Alpha virt. eigenvalues -- 3.29977 3.31008 3.34109 3.35872 3.37406 Alpha virt. eigenvalues -- 3.38179 3.39877 3.41282 3.42242 3.43499 Alpha virt. eigenvalues -- 3.44630 3.47937 3.48534 3.49116 3.50550 Alpha virt. eigenvalues -- 3.52188 3.54089 3.54759 3.56076 3.56444 Alpha virt. eigenvalues -- 3.58495 3.61032 3.62106 3.62921 3.67082 Alpha virt. eigenvalues -- 3.67289 3.71128 3.72290 3.73225 3.75929 Alpha virt. eigenvalues -- 3.77937 3.78427 3.82914 3.86006 3.86437 Alpha virt. eigenvalues -- 3.86635 3.90150 3.91298 3.93496 3.94221 Alpha virt. eigenvalues -- 3.97006 3.98879 4.00160 4.01250 4.01614 Alpha virt. eigenvalues -- 4.03578 4.05745 4.06433 4.07579 4.08778 Alpha virt. eigenvalues -- 4.10398 4.11285 4.13063 4.13331 4.14306 Alpha virt. eigenvalues -- 4.17278 4.19490 4.19853 4.20823 4.22189 Alpha virt. eigenvalues -- 4.24026 4.26283 4.28596 4.29625 4.32488 Alpha virt. eigenvalues -- 4.33792 4.37036 4.38166 4.40746 4.41632 Alpha virt. eigenvalues -- 4.46059 4.47515 4.48921 4.50642 4.53808 Alpha virt. eigenvalues -- 4.57126 4.58841 4.64348 4.67134 4.67744 Alpha virt. eigenvalues -- 4.68151 4.69596 4.72211 4.75737 4.78556 Alpha virt. eigenvalues -- 4.80996 4.81532 4.85124 4.86901 4.91032 Alpha virt. eigenvalues -- 4.94299 5.00205 5.01844 5.05123 5.09083 Alpha virt. eigenvalues -- 5.09892 5.11396 5.14216 5.16824 5.20169 Alpha virt. eigenvalues -- 5.20672 5.23407 5.24512 5.26042 5.28243 Alpha virt. eigenvalues -- 5.31717 5.34374 5.36169 5.37586 5.38506 Alpha virt. eigenvalues -- 5.39648 5.43171 5.45516 5.45903 5.48345 Alpha virt. eigenvalues -- 5.53136 5.60463 5.62429 5.63855 5.64629 Alpha virt. eigenvalues -- 5.66780 5.68990 5.71569 5.73149 5.74701 Alpha virt. eigenvalues -- 5.79137 5.82559 6.00387 6.17152 6.21645 Alpha virt. eigenvalues -- 6.40805 6.51021 6.54933 6.59194 6.69867 Alpha virt. eigenvalues -- 6.72804 6.85279 6.91377 6.94519 6.98179 Alpha virt. eigenvalues -- 7.13654 7.22537 7.28510 7.45555 7.64976 Alpha virt. eigenvalues -- 23.33130 23.46607 23.68612 23.84387 23.92210 Alpha virt. eigenvalues -- 44.50838 44.64860 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.810439 -0.164310 0.030898 0.004194 -0.009107 0.055245 2 C -0.164310 5.861562 -0.492393 -0.013317 0.035608 0.155133 3 C 0.030898 -0.492393 7.028700 0.312044 0.312411 -0.238312 4 H 0.004194 -0.013317 0.312044 0.358226 -0.011442 -0.042773 5 H -0.009107 0.035608 0.312411 -0.011442 0.391902 0.032792 6 C 0.055245 0.155133 -0.238312 -0.042773 0.032792 5.691109 7 O 0.001538 0.015213 -0.021741 0.007270 -0.006971 -0.167758 8 H -0.036211 0.025149 -0.004155 0.014177 0.000344 -0.032320 9 C 0.007162 -0.049458 0.086975 -0.046861 -0.017402 -0.163443 10 H -0.000051 0.001194 -0.014873 0.005023 -0.008838 -0.050694 11 H -0.000928 0.009502 -0.030182 -0.012158 0.003916 -0.021022 12 H 0.000189 -0.000533 0.002040 0.000089 -0.001750 -0.029493 13 C 0.016629 -0.111468 -0.129493 0.019602 -0.041320 -0.031438 14 H -0.005620 -0.041569 0.005066 -0.000396 -0.001707 -0.010828 15 H -0.003017 -0.034593 -0.007245 -0.000957 -0.010345 0.000180 16 H -0.009866 -0.033252 0.000945 -0.000602 0.000124 -0.000838 17 H -0.006116 0.040984 -0.085933 0.007550 -0.009372 0.368007 7 8 9 10 11 12 1 O 0.001538 -0.036211 0.007162 -0.000051 -0.000928 0.000189 2 C 0.015213 0.025149 -0.049458 0.001194 0.009502 -0.000533 3 C -0.021741 -0.004155 0.086975 -0.014873 -0.030182 0.002040 4 H 0.007270 0.014177 -0.046861 0.005023 -0.012158 0.000089 5 H -0.006971 0.000344 -0.017402 -0.008838 0.003916 -0.001750 6 C -0.167758 -0.032320 -0.163443 -0.050694 -0.021022 -0.029493 7 O 8.764887 0.152074 0.039780 0.003402 -0.005966 -0.005663 8 H 0.152074 0.536701 -0.034295 -0.001417 0.000002 0.003943 9 C 0.039780 -0.034295 6.353492 0.411270 0.398245 0.395870 10 H 0.003402 -0.001417 0.411270 0.320161 0.020646 0.023796 11 H -0.005966 0.000002 0.398245 0.020646 0.322288 0.021003 12 H -0.005663 0.003943 0.395870 0.023796 0.021003 0.304254 13 C -0.006974 0.011198 -0.006413 0.000875 -0.000193 0.000102 14 H 0.001608 -0.000406 -0.000433 0.000020 0.000041 -0.000009 15 H 0.000046 -0.000620 0.000082 0.000032 0.000149 -0.000042 16 H -0.000225 -0.000026 0.000039 -0.000005 0.000015 -0.000011 17 H -0.115369 0.031020 -0.074376 -0.004218 -0.000835 -0.000047 13 14 15 16 17 1 O 0.016629 -0.005620 -0.003017 -0.009866 -0.006116 2 C -0.111468 -0.041569 -0.034593 -0.033252 0.040984 3 C -0.129493 0.005066 -0.007245 0.000945 -0.085933 4 H 0.019602 -0.000396 -0.000957 -0.000602 0.007550 5 H -0.041320 -0.001707 -0.010345 0.000124 -0.009372 6 C -0.031438 -0.010828 0.000180 -0.000838 0.368007 7 O -0.006974 0.001608 0.000046 -0.000225 -0.115369 8 H 0.011198 -0.000406 -0.000620 -0.000026 0.031020 9 C -0.006413 -0.000433 0.000082 0.000039 -0.074376 10 H 0.000875 0.000020 0.000032 -0.000005 -0.004218 11 H -0.000193 0.000041 0.000149 0.000015 -0.000835 12 H 0.000102 -0.000009 -0.000042 -0.000011 -0.000047 13 C 6.086623 0.397208 0.410767 0.400983 0.005401 14 H 0.397208 0.357515 0.008850 0.018919 0.002072 15 H 0.410767 0.008850 0.352623 0.025539 -0.000660 16 H 0.400983 0.018919 0.025539 0.300120 0.000043 17 H 0.005401 0.002072 -0.000660 0.000043 0.480287 Mulliken charges: 1 1 O -0.691066 2 C 0.796548 3 C -0.754753 4 H 0.400331 5 H 0.341157 6 C 0.486454 7 O -0.655149 8 H 0.334844 9 C -1.300234 10 H 0.293677 11 H 0.295477 12 H 0.286262 13 C -1.022090 14 H 0.269668 15 H 0.259213 16 H 0.298099 17 H 0.361562 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.691066 2 C 0.796548 3 C -0.013265 6 C 0.848016 7 O -0.320305 9 C -0.424819 13 C -0.195110 Electronic spatial extent (au): = 919.5301 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1809 Y= -4.7409 Z= 0.7137 Tot= 4.9376 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9218 YY= -50.1676 ZZ= -43.1097 XY= -0.7687 XZ= 2.3767 YZ= 1.1526 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8113 YY= -4.4346 ZZ= 2.6233 XY= -0.7687 XZ= 2.3767 YZ= 1.1526 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1606 YYY= -52.3660 ZZZ= 10.8720 XYY= -3.6325 XXY= -27.3756 XXZ= 7.8761 XZZ= -4.4850 YZZ= -14.4001 YYZ= 4.8862 XYZ= 3.9157 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -770.6358 YYYY= -277.3156 ZZZZ= -120.5254 XXXY= -20.7140 XXXZ= 0.6863 YYYX= -10.4196 YYYZ= 12.7369 ZZZX= 4.4788 ZZZY= 13.6125 XXYY= -206.2729 XXZZ= -152.1908 YYZZ= -72.6475 XXYZ= 8.8739 YYXZ= 6.8982 ZZXY= -4.8210 N-N= 3.204970262272D+02 E-N=-1.451466944047D+03 KE= 3.453509951364D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.246 1.472 83.816 0.367 -3.778 74.087 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001762040 -0.000662141 -0.002079506 2 6 0.000922478 0.000609045 -0.000403900 3 6 0.000393544 0.000736771 0.000220087 4 1 0.001164139 0.000130886 -0.000055316 5 1 0.000181356 0.000791392 0.001102904 6 6 -0.000240967 0.000226887 -0.000199272 7 8 -0.001862053 -0.000020295 0.000321999 8 1 -0.002472978 0.001797234 0.000775359 9 6 -0.000177200 -0.000403753 -0.000065243 10 1 -0.000499181 -0.000669264 -0.000047891 11 1 -0.000749625 -0.000365693 0.000365779 12 1 0.000311552 0.000259578 0.000039191 13 6 0.000503178 -0.000195789 -0.000060839 14 1 0.000215281 -0.001101187 0.000240245 15 1 -0.000203168 -0.000157243 -0.000724009 16 1 0.000948223 -0.000921893 0.000842119 17 1 -0.000196618 -0.000054537 -0.000271709 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472978 RMS 0.000811515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 40 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 1.69904 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.573374 1.493744 -0.656010 2 6 0 1.393974 0.332774 -0.338556 3 6 0 0.083923 -0.330758 -0.676195 4 1 0 -0.202065 -0.061213 -1.694324 5 1 0 0.136078 -1.413993 -0.584923 6 6 0 -0.988308 0.226922 0.278200 7 8 0 -1.087094 1.634136 0.146586 8 1 0 -0.225702 1.978364 -0.126836 9 6 0 -2.346607 -0.366697 -0.028376 10 1 0 -2.640560 -0.086796 -1.040308 11 1 0 -2.318874 -1.452760 0.047446 12 1 0 -3.091441 0.015546 0.668373 13 6 0 2.412870 -0.379764 0.503959 14 1 0 2.315890 0.008523 1.520906 15 1 0 2.279993 -1.457032 0.525373 16 1 0 3.406430 -0.117569 0.147245 17 1 0 -0.701880 -0.023428 1.307442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.216886 0.000000 3 C 2.355351 1.506821 0.000000 4 H 2.578405 2.130886 1.091344 0.000000 5 H 3.244350 2.166609 1.088324 1.781888 0.000000 6 C 3.006626 2.463100 1.539985 2.142908 2.168370 7 O 2.782437 2.843344 2.430855 2.654513 3.364869 8 H 1.936893 2.318651 2.393680 2.572441 3.442211 9 C 4.384223 3.818039 2.515638 2.732721 2.751417 10 H 4.516971 4.116547 2.759511 2.524807 3.111036 11 H 4.932173 4.137919 2.748814 3.074255 2.535386 12 H 5.069472 4.607981 3.465649 3.733192 3.745825 13 C 2.358032 1.501896 2.611352 3.431007 2.727467 14 H 2.737914 2.100635 3.150244 4.084442 3.348081 15 H 3.256080 2.175962 2.744992 3.610537 2.414743 16 H 2.569366 2.118676 3.429658 4.051640 3.593326 17 H 3.366561 2.688642 2.155632 3.043327 2.493369 6 7 8 9 10 6 C 0.000000 7 O 1.416804 0.000000 8 H 1.952734 0.967082 0.000000 9 C 1.513720 2.370721 3.163423 0.000000 10 H 2.137011 2.604530 3.306184 1.090302 0.000000 11 H 2.155222 3.325062 4.022978 1.089059 1.775542 12 H 2.149437 2.628593 3.563351 1.089195 1.770129 13 C 3.462232 4.053795 3.594542 4.789173 5.292234 14 H 3.536911 4.013934 3.613173 4.927468 5.579900 15 H 3.684914 4.586510 4.301841 4.785488 5.342354 16 H 4.410164 4.822886 4.202433 5.761106 6.162573 17 H 1.097294 2.059975 2.508201 2.146479 3.045393 11 12 13 14 15 11 H 0.000000 12 H 1.771533 0.000000 13 C 4.873308 5.520936 0.000000 14 H 5.078136 5.474128 1.092865 0.000000 15 H 4.623636 5.571466 1.085644 1.772068 0.000000 16 H 5.879779 6.520093 1.087728 1.758442 1.790531 17 H 2.499049 2.473849 3.236391 3.025479 3.399767 16 17 16 H 0.000000 17 H 4.270026 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8377295 1.6957838 1.4327370 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 319.8738667317 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.573374 1.493744 -0.656010 2 C 2 1.9255 1.100 1.393974 0.332774 -0.338556 3 C 3 1.9255 1.100 0.083923 -0.330758 -0.676195 4 H 4 1.4430 1.100 -0.202065 -0.061213 -1.694324 5 H 5 1.4430 1.100 0.136078 -1.413993 -0.584923 6 C 6 1.9255 1.100 -0.988308 0.226922 0.278200 7 O 7 1.7500 1.100 -1.087094 1.634136 0.146586 8 H 8 1.4430 1.100 -0.225702 1.978364 -0.126836 9 C 9 1.9255 1.100 -2.346607 -0.366697 -0.028376 10 H 10 1.4430 1.100 -2.640560 -0.086796 -1.040308 11 H 11 1.4430 1.100 -2.318874 -1.452760 0.047446 12 H 12 1.4430 1.100 -3.091441 0.015546 0.668373 13 C 13 1.9255 1.100 2.412870 -0.379764 0.503959 14 H 14 1.4430 1.100 2.315890 0.008523 1.520906 15 H 15 1.4430 1.100 2.279993 -1.457032 0.525373 16 H 16 1.4430 1.100 3.406430 -0.117569 0.147245 17 H 17 1.4430 1.100 -0.701880 -0.023428 1.307442 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.54D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.002179 0.000817 -0.003353 Rot= 0.999999 0.000981 -0.000354 -0.000066 Ang= 0.12 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5195568. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1299. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 822 467. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1299. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 1021 367. Error on total polarization charges = 0.01150 SCF Done: E(RM062X) = -346.994681815 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.12374186D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63443 -19.62211 -10.64541 -10.60075 -10.54783 Alpha occ. eigenvalues -- -10.54267 -10.52694 -1.19005 -1.14647 -0.89932 Alpha occ. eigenvalues -- -0.84958 -0.80342 -0.68894 -0.63435 -0.59843 Alpha occ. eigenvalues -- -0.56354 -0.55761 -0.52815 -0.50419 -0.48831 Alpha occ. eigenvalues -- -0.46552 -0.45521 -0.45104 -0.43948 -0.42692 Alpha occ. eigenvalues -- -0.40682 -0.35268 -0.33644 Alpha virt. eigenvalues -- -0.00000 0.01387 0.03245 0.03596 0.03740 Alpha virt. eigenvalues -- 0.05810 0.06440 0.07020 0.07661 0.08128 Alpha virt. eigenvalues -- 0.09797 0.10388 0.10664 0.12521 0.13015 Alpha virt. eigenvalues -- 0.13570 0.14004 0.14931 0.15574 0.16473 Alpha virt. eigenvalues -- 0.17284 0.18024 0.18826 0.19161 0.20473 Alpha virt. eigenvalues -- 0.21215 0.21834 0.22411 0.23799 0.24106 Alpha virt. eigenvalues -- 0.24873 0.25239 0.25740 0.25877 0.26337 Alpha virt. eigenvalues -- 0.26857 0.27189 0.28571 0.28748 0.29108 Alpha virt. eigenvalues -- 0.29720 0.30421 0.30633 0.30898 0.31308 Alpha virt. eigenvalues -- 0.31826 0.32620 0.32855 0.33414 0.33761 Alpha virt. eigenvalues -- 0.34354 0.34936 0.35667 0.36519 0.37124 Alpha virt. eigenvalues -- 0.37923 0.38101 0.39306 0.39431 0.39950 Alpha virt. eigenvalues -- 0.40747 0.41308 0.42134 0.42595 0.42710 Alpha virt. eigenvalues -- 0.43469 0.43587 0.44519 0.45443 0.45699 Alpha virt. eigenvalues -- 0.46516 0.47255 0.48162 0.48974 0.49249 Alpha virt. eigenvalues -- 0.50496 0.51077 0.51631 0.52455 0.53519 Alpha virt. eigenvalues -- 0.53720 0.55168 0.55841 0.56725 0.57310 Alpha virt. eigenvalues -- 0.57612 0.58311 0.59349 0.60048 0.61563 Alpha virt. eigenvalues -- 0.62353 0.62863 0.64317 0.64585 0.65613 Alpha virt. eigenvalues -- 0.66714 0.67497 0.68356 0.69335 0.69908 Alpha virt. eigenvalues -- 0.70887 0.71209 0.72239 0.72763 0.73136 Alpha virt. eigenvalues -- 0.73395 0.74500 0.75932 0.76434 0.76860 Alpha virt. eigenvalues -- 0.77565 0.78193 0.79147 0.80367 0.81009 Alpha virt. eigenvalues -- 0.81293 0.82336 0.82757 0.83827 0.86663 Alpha virt. eigenvalues -- 0.87018 0.87498 0.90588 0.91624 0.92668 Alpha virt. eigenvalues -- 0.94738 0.97172 0.97416 0.98227 0.98907 Alpha virt. eigenvalues -- 1.01343 1.03266 1.04132 1.05787 1.06987 Alpha virt. eigenvalues -- 1.08287 1.09187 1.12753 1.13640 1.14719 Alpha virt. eigenvalues -- 1.15207 1.17209 1.19013 1.20600 1.21716 Alpha virt. eigenvalues -- 1.22610 1.23531 1.25182 1.26113 1.27396 Alpha virt. eigenvalues -- 1.27647 1.28707 1.32228 1.32986 1.33665 Alpha virt. eigenvalues -- 1.34791 1.36250 1.37807 1.39538 1.39878 Alpha virt. eigenvalues -- 1.40685 1.42582 1.44029 1.44523 1.46837 Alpha virt. eigenvalues -- 1.49107 1.50241 1.50931 1.53814 1.55389 Alpha virt. eigenvalues -- 1.57728 1.58331 1.61779 1.63204 1.63654 Alpha virt. eigenvalues -- 1.64702 1.66305 1.66932 1.67622 1.68112 Alpha virt. eigenvalues -- 1.69268 1.70431 1.71707 1.73776 1.76834 Alpha virt. eigenvalues -- 1.78490 1.79315 1.84985 1.86910 1.89070 Alpha virt. eigenvalues -- 1.90736 1.93602 1.95851 1.98788 2.00715 Alpha virt. eigenvalues -- 2.02360 2.04426 2.09051 2.10563 2.13613 Alpha virt. eigenvalues -- 2.15635 2.16845 2.19716 2.24717 2.26425 Alpha virt. eigenvalues -- 2.28791 2.31121 2.36039 2.38592 2.39491 Alpha virt. eigenvalues -- 2.45037 2.46987 2.49439 2.53054 2.56386 Alpha virt. eigenvalues -- 2.60984 2.65895 2.66936 2.68954 2.72656 Alpha virt. eigenvalues -- 2.77114 2.78033 2.79108 2.81100 2.84169 Alpha virt. eigenvalues -- 2.85575 2.85769 2.87121 2.88792 2.89618 Alpha virt. eigenvalues -- 2.91828 2.94621 2.95166 2.96735 3.00394 Alpha virt. eigenvalues -- 3.01715 3.03120 3.04867 3.05463 3.07386 Alpha virt. eigenvalues -- 3.07961 3.08431 3.11894 3.13160 3.14398 Alpha virt. eigenvalues -- 3.15334 3.16233 3.17524 3.18764 3.21810 Alpha virt. eigenvalues -- 3.22071 3.23824 3.25775 3.27283 3.28089 Alpha virt. eigenvalues -- 3.29721 3.30893 3.34054 3.35977 3.37451 Alpha virt. eigenvalues -- 3.38363 3.39738 3.41074 3.42110 3.43454 Alpha virt. eigenvalues -- 3.44653 3.47930 3.48440 3.48687 3.50328 Alpha virt. eigenvalues -- 3.52098 3.54025 3.54923 3.55672 3.56252 Alpha virt. eigenvalues -- 3.58215 3.60897 3.62106 3.62742 3.67089 Alpha virt. eigenvalues -- 3.67368 3.70799 3.71626 3.73574 3.75636 Alpha virt. eigenvalues -- 3.77472 3.78343 3.82850 3.85673 3.86391 Alpha virt. eigenvalues -- 3.86592 3.90032 3.91199 3.93208 3.94324 Alpha virt. eigenvalues -- 3.96880 3.98673 4.00064 4.01164 4.01631 Alpha virt. eigenvalues -- 4.03467 4.05574 4.06407 4.07385 4.08795 Alpha virt. eigenvalues -- 4.10285 4.11200 4.12987 4.13480 4.14304 Alpha virt. eigenvalues -- 4.17111 4.19604 4.19926 4.20797 4.22042 Alpha virt. eigenvalues -- 4.24154 4.26252 4.28575 4.29383 4.32245 Alpha virt. eigenvalues -- 4.33576 4.36585 4.37993 4.40562 4.41171 Alpha virt. eigenvalues -- 4.45987 4.47420 4.48923 4.50273 4.53671 Alpha virt. eigenvalues -- 4.57269 4.58892 4.64406 4.67080 4.67695 Alpha virt. eigenvalues -- 4.68160 4.69894 4.72260 4.75710 4.78437 Alpha virt. eigenvalues -- 4.80733 4.81606 4.85152 4.86823 4.90864 Alpha virt. eigenvalues -- 4.94121 5.00105 5.01691 5.04936 5.08983 Alpha virt. eigenvalues -- 5.09418 5.11704 5.13843 5.16616 5.20052 Alpha virt. eigenvalues -- 5.20889 5.23376 5.24059 5.26297 5.28133 Alpha virt. eigenvalues -- 5.31845 5.34386 5.35419 5.37005 5.38528 Alpha virt. eigenvalues -- 5.39077 5.42590 5.44953 5.45620 5.48612 Alpha virt. eigenvalues -- 5.52977 5.60500 5.62444 5.63770 5.64579 Alpha virt. eigenvalues -- 5.66538 5.68768 5.71447 5.73063 5.74686 Alpha virt. eigenvalues -- 5.79013 5.81944 6.00251 6.17371 6.21588 Alpha virt. eigenvalues -- 6.40864 6.51698 6.54997 6.59237 6.69502 Alpha virt. eigenvalues -- 6.72331 6.82670 6.91338 6.93969 6.97769 Alpha virt. eigenvalues -- 7.13664 7.22135 7.28554 7.44764 7.64288 Alpha virt. eigenvalues -- 23.33344 23.45938 23.68355 23.83755 23.92008 Alpha virt. eigenvalues -- 44.50830 44.64416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.797612 -0.156309 0.023864 0.006878 -0.008854 0.053045 2 C -0.156309 5.854799 -0.478308 -0.014990 0.034938 0.150657 3 C 0.023864 -0.478308 7.004347 0.311638 0.316646 -0.232725 4 H 0.006878 -0.014990 0.311638 0.358823 -0.012071 -0.041758 5 H -0.008854 0.034938 0.316646 -0.012071 0.392251 0.031731 6 C 0.053045 0.150657 -0.232725 -0.041758 0.031731 5.692593 7 O -0.000773 0.014481 -0.023495 0.006690 -0.006667 -0.168574 8 H -0.028425 0.022612 -0.001593 0.013001 0.000354 -0.029233 9 C 0.006711 -0.047089 0.080676 -0.045866 -0.016432 -0.160938 10 H -0.000011 0.001666 -0.015261 0.005189 -0.008821 -0.050224 11 H -0.000919 0.008867 -0.029429 -0.011945 0.003885 -0.021961 12 H 0.000198 -0.000789 0.002199 0.000171 -0.001840 -0.028817 13 C 0.017711 -0.115442 -0.123583 0.019036 -0.043871 -0.029993 14 H -0.005565 -0.041886 0.005737 -0.000395 -0.001666 -0.010733 15 H -0.003286 -0.035304 -0.006767 -0.000989 -0.010724 -0.000189 16 H -0.010276 -0.031613 0.000911 -0.000746 0.000231 -0.000696 17 H -0.004373 0.039693 -0.083781 0.007984 -0.010004 0.367331 7 8 9 10 11 12 1 O -0.000773 -0.028425 0.006711 -0.000011 -0.000919 0.000198 2 C 0.014481 0.022612 -0.047089 0.001666 0.008867 -0.000789 3 C -0.023495 -0.001593 0.080676 -0.015261 -0.029429 0.002199 4 H 0.006690 0.013001 -0.045866 0.005189 -0.011945 0.000171 5 H -0.006667 0.000354 -0.016432 -0.008821 0.003885 -0.001840 6 C -0.168574 -0.029233 -0.160938 -0.050224 -0.021961 -0.028817 7 O 8.762534 0.155926 0.038627 0.003275 -0.005939 -0.005503 8 H 0.155926 0.530228 -0.032986 -0.001656 -0.000067 0.003812 9 C 0.038627 -0.032986 6.347114 0.411292 0.398916 0.396247 10 H 0.003275 -0.001656 0.411292 0.319294 0.020900 0.023893 11 H -0.005939 -0.000067 0.398916 0.020900 0.321480 0.020601 12 H -0.005503 0.003812 0.396247 0.023893 0.020601 0.303306 13 C -0.006138 0.010068 -0.006081 0.000853 -0.000229 0.000085 14 H 0.001605 -0.000527 -0.000377 0.000020 0.000038 -0.000009 15 H 0.000063 -0.000542 0.000080 0.000034 0.000144 -0.000041 16 H -0.000241 -0.000056 0.000044 -0.000007 0.000018 -0.000011 17 H -0.115520 0.029881 -0.072226 -0.004296 -0.000702 -0.000353 13 14 15 16 17 1 O 0.017711 -0.005565 -0.003286 -0.010276 -0.004373 2 C -0.115442 -0.041886 -0.035304 -0.031613 0.039693 3 C -0.123583 0.005737 -0.006767 0.000911 -0.083781 4 H 0.019036 -0.000395 -0.000989 -0.000746 0.007984 5 H -0.043871 -0.001666 -0.010724 0.000231 -0.010004 6 C -0.029993 -0.010733 -0.000189 -0.000696 0.367331 7 O -0.006138 0.001605 0.000063 -0.000241 -0.115520 8 H 0.010068 -0.000527 -0.000542 -0.000056 0.029881 9 C -0.006081 -0.000377 0.000080 0.000044 -0.072226 10 H 0.000853 0.000020 0.000034 -0.000007 -0.004296 11 H -0.000229 0.000038 0.000144 0.000018 -0.000702 12 H 0.000085 -0.000009 -0.000041 -0.000011 -0.000353 13 C 6.086513 0.396640 0.412292 0.399328 0.004580 14 H 0.396640 0.358568 0.008723 0.018662 0.001879 15 H 0.412292 0.008723 0.353531 0.025371 -0.000526 16 H 0.399328 0.018662 0.025371 0.300087 -0.000004 17 H 0.004580 0.001879 -0.000526 -0.000004 0.479732 Mulliken charges: 1 1 O -0.687228 2 C 0.794017 3 C -0.751076 4 H 0.399350 5 H 0.340914 6 C 0.480482 7 O -0.650352 8 H 0.329203 9 C -1.297712 10 H 0.293860 11 H 0.296342 12 H 0.286850 13 C -1.021768 14 H 0.269285 15 H 0.258129 16 H 0.298999 17 H 0.360704 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.687228 2 C 0.794017 3 C -0.010811 6 C 0.841186 7 O -0.321149 9 C -0.420659 13 C -0.195356 Electronic spatial extent (au): = 924.4078 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1433 Y= -4.6933 Z= 0.7684 Tot= 4.8913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.1056 YY= -50.0175 ZZ= -43.1864 XY= -0.8305 XZ= 2.4809 YZ= 1.2266 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6642 YY= -4.2477 ZZ= 2.5835 XY= -0.8305 XZ= 2.4809 YZ= 1.2266 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.4517 YYY= -51.8912 ZZZ= 11.2457 XYY= -3.8424 XXY= -27.7709 XXZ= 8.1649 XZZ= -4.6268 YZZ= -14.5198 YYZ= 5.1388 XYZ= 4.0959 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -776.5064 YYYY= -276.2596 ZZZZ= -121.3178 XXXY= -20.8117 XXXZ= 2.2697 YYYX= -10.4322 YYYZ= 13.5116 ZZZX= 5.4731 ZZZY= 14.2812 XXYY= -207.6534 XXZZ= -153.4046 YYZZ= -73.0088 XXYZ= 9.3658 YYXZ= 7.4494 ZZXY= -4.9221 N-N= 3.198738667317D+02 E-N=-1.450211357498D+03 KE= 3.453402292117D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.173 1.553 83.805 0.352 -3.954 74.185 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001235507 -0.000591429 -0.001338045 2 6 0.000639189 0.000526967 -0.000293636 3 6 0.000260415 0.000548908 0.000146469 4 1 0.000707648 0.000068388 0.000005276 5 1 0.000242372 0.000551325 0.000683395 6 6 -0.000177629 0.000264340 -0.000114771 7 8 -0.001203788 0.000041354 0.000087243 8 1 -0.001594382 0.001170571 0.000637256 9 6 -0.000096164 -0.000268252 -0.000025100 10 1 -0.000316548 -0.000613220 -0.000041267 11 1 -0.000322422 -0.000225532 0.000407255 12 1 0.000092142 0.000119716 -0.000041890 13 6 0.000314051 -0.000156335 -0.000061546 14 1 0.000002116 -0.000894073 0.000121556 15 1 -0.000163831 -0.000104760 -0.000673520 16 1 0.000572865 -0.000592775 0.000626100 17 1 -0.000191541 0.000154805 -0.000124775 ------------------------------------------------------------------- Cartesian Forces: Max 0.001594382 RMS 0.000552029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 40 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 1.79892 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.590232 1.490997 -0.674481 2 6 0 1.401748 0.336227 -0.341986 3 6 0 0.086933 -0.323663 -0.673309 4 1 0 -0.193417 -0.059849 -1.694454 5 1 0 0.139637 -1.406293 -0.575899 6 6 0 -0.990733 0.229546 0.276559 7 8 0 -1.102913 1.636411 0.146246 8 1 0 -0.245151 1.994506 -0.117724 9 6 0 -2.347506 -0.370318 -0.028270 10 1 0 -2.644270 -0.096996 -1.041263 11 1 0 -2.321294 -1.455964 0.054746 12 1 0 -3.091067 0.016766 0.667220 13 6 0 2.416158 -0.382774 0.502605 14 1 0 2.314205 -0.005114 1.523220 15 1 0 2.277673 -1.459681 0.514459 16 1 0 3.414501 -0.124649 0.156134 17 1 0 -0.704737 -0.019151 1.306196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.216377 0.000000 3 C 2.356459 1.507969 0.000000 4 H 2.574271 2.128520 1.091298 0.000000 5 H 3.241641 2.164259 1.088281 1.781854 0.000000 6 C 3.026072 2.473447 1.539368 2.145776 2.163421 7 O 2.819178 2.863944 2.435014 2.663204 3.365036 8 H 1.982960 2.347863 2.406837 2.590199 3.453031 9 C 4.403165 3.828123 2.518878 2.740923 2.749367 10 H 4.537318 4.128793 2.765183 2.536675 3.111423 11 H 4.951402 4.150950 2.758936 3.088155 2.540936 12 H 5.088033 4.615836 3.465919 3.738950 3.742711 13 C 2.361928 1.503104 2.609896 3.426547 2.719064 14 H 2.755426 2.104301 3.144353 4.079778 3.331419 15 H 3.254636 2.173944 2.738736 3.597932 2.400611 16 H 2.574528 2.124077 3.435155 4.055360 3.592105 17 H 3.386814 2.698162 2.153581 3.044176 2.485842 6 7 8 9 10 6 C 0.000000 7 O 1.417333 0.000000 8 H 1.956127 0.966264 0.000000 9 C 1.514461 2.367790 3.165484 0.000000 10 H 2.139502 2.605889 3.314073 1.090380 0.000000 11 H 2.158829 3.324998 4.030615 1.089131 1.775484 12 H 2.146927 2.616758 3.553425 1.089231 1.769600 13 C 3.468852 4.072832 3.621993 4.793169 5.298407 14 H 3.540034 4.033281 3.638885 4.926667 5.583143 15 H 3.686810 4.598884 4.323854 4.782630 5.338793 16 H 4.421090 4.848552 4.237791 5.770189 6.176020 17 H 1.097177 2.060319 2.508701 2.145416 3.046049 11 12 13 14 15 11 H 0.000000 12 H 1.771047 0.000000 13 C 4.878090 5.524152 0.000000 14 H 5.074370 5.472676 1.093013 0.000000 15 H 4.621888 5.570153 1.085839 1.770508 0.000000 16 H 5.889144 6.527144 1.087823 1.758938 1.789716 17 H 2.498763 2.470658 3.243141 3.026765 3.405399 16 17 16 H 0.000000 17 H 4.278071 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8250116 1.6836136 1.4238044 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 319.2868469101 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.590232 1.490997 -0.674481 2 C 2 1.9255 1.100 1.401748 0.336227 -0.341986 3 C 3 1.9255 1.100 0.086933 -0.323663 -0.673309 4 H 4 1.4430 1.100 -0.193417 -0.059849 -1.694454 5 H 5 1.4430 1.100 0.139637 -1.406293 -0.575899 6 C 6 1.9255 1.100 -0.990733 0.229546 0.276559 7 O 7 1.7500 1.100 -1.102913 1.636411 0.146246 8 H 8 1.4430 1.100 -0.245151 1.994506 -0.117724 9 C 9 1.9255 1.100 -2.347506 -0.370318 -0.028270 10 H 10 1.4430 1.100 -2.644270 -0.096996 -1.041263 11 H 11 1.4430 1.100 -2.321294 -1.455964 0.054746 12 H 12 1.4430 1.100 -3.091067 0.016766 0.667220 13 C 13 1.9255 1.100 2.416158 -0.382774 0.502605 14 H 14 1.4430 1.100 2.314205 -0.005114 1.523220 15 H 15 1.4430 1.100 2.277673 -1.459681 0.514459 16 H 16 1.4430 1.100 3.414501 -0.124649 0.156134 17 H 17 1.4430 1.100 -0.704737 -0.019151 1.306196 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.53D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.002135 0.001359 -0.003478 Rot= 0.999999 0.001090 -0.000299 0.000017 Ang= 0.13 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5211372. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 1.22D-15 for 1079 333. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 1.42D-15 for 1011 361. Error on total polarization charges = 0.01150 SCF Done: E(RM062X) = -346.994996015 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.12257264D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63420 -19.62322 -10.64506 -10.60095 -10.54760 Alpha occ. eigenvalues -- -10.54260 -10.52701 -1.18916 -1.14722 -0.89907 Alpha occ. eigenvalues -- -0.84944 -0.80306 -0.68936 -0.63379 -0.59829 Alpha occ. eigenvalues -- -0.56291 -0.55746 -0.52820 -0.50388 -0.48814 Alpha occ. eigenvalues -- -0.46535 -0.45518 -0.45112 -0.43979 -0.42696 Alpha occ. eigenvalues -- -0.40662 -0.35315 -0.33615 Alpha virt. eigenvalues -- 0.00045 0.01370 0.03240 0.03596 0.03728 Alpha virt. eigenvalues -- 0.05805 0.06427 0.07017 0.07646 0.08131 Alpha virt. eigenvalues -- 0.09770 0.10365 0.10653 0.12517 0.12970 Alpha virt. eigenvalues -- 0.13560 0.14025 0.14907 0.15570 0.16457 Alpha virt. eigenvalues -- 0.17271 0.17958 0.18803 0.19080 0.20436 Alpha virt. eigenvalues -- 0.21203 0.21812 0.22396 0.23789 0.24113 Alpha virt. eigenvalues -- 0.24859 0.25214 0.25695 0.25870 0.26328 Alpha virt. eigenvalues -- 0.26861 0.27179 0.28539 0.28700 0.29018 Alpha virt. eigenvalues -- 0.29689 0.30388 0.30616 0.30904 0.31301 Alpha virt. eigenvalues -- 0.31814 0.32605 0.32831 0.33428 0.33706 Alpha virt. eigenvalues -- 0.34429 0.34926 0.35574 0.36528 0.37110 Alpha virt. eigenvalues -- 0.37883 0.38120 0.39271 0.39461 0.39911 Alpha virt. eigenvalues -- 0.40750 0.41289 0.42096 0.42640 0.42766 Alpha virt. eigenvalues -- 0.43441 0.43537 0.44566 0.45421 0.45633 Alpha virt. eigenvalues -- 0.46434 0.47197 0.48125 0.48942 0.49160 Alpha virt. eigenvalues -- 0.50487 0.51095 0.51696 0.52531 0.53499 Alpha virt. eigenvalues -- 0.53622 0.55156 0.55970 0.56694 0.57224 Alpha virt. eigenvalues -- 0.57519 0.58287 0.59434 0.60014 0.61462 Alpha virt. eigenvalues -- 0.62388 0.62734 0.64283 0.64459 0.65636 Alpha virt. eigenvalues -- 0.66676 0.67565 0.68350 0.69290 0.69985 Alpha virt. eigenvalues -- 0.70844 0.71146 0.72205 0.72758 0.73116 Alpha virt. eigenvalues -- 0.73391 0.74394 0.75898 0.76473 0.76770 Alpha virt. eigenvalues -- 0.77580 0.78190 0.79050 0.80371 0.80976 Alpha virt. eigenvalues -- 0.81287 0.82510 0.82690 0.83739 0.86478 Alpha virt. eigenvalues -- 0.86941 0.87529 0.90628 0.91655 0.92504 Alpha virt. eigenvalues -- 0.94759 0.96983 0.97174 0.98168 0.99020 Alpha virt. eigenvalues -- 1.01374 1.03308 1.04214 1.05791 1.06901 Alpha virt. eigenvalues -- 1.08232 1.09299 1.12623 1.13385 1.14341 Alpha virt. eigenvalues -- 1.15053 1.17016 1.18925 1.20592 1.21704 Alpha virt. eigenvalues -- 1.22629 1.23503 1.25069 1.26151 1.27321 Alpha virt. eigenvalues -- 1.27562 1.28660 1.32177 1.32900 1.33623 Alpha virt. eigenvalues -- 1.34517 1.36234 1.37522 1.39366 1.39806 Alpha virt. eigenvalues -- 1.40659 1.42555 1.43934 1.44500 1.46782 Alpha virt. eigenvalues -- 1.49152 1.50239 1.51004 1.53655 1.55186 Alpha virt. eigenvalues -- 1.57982 1.58426 1.61696 1.63159 1.63637 Alpha virt. eigenvalues -- 1.64733 1.66311 1.66788 1.67584 1.68105 Alpha virt. eigenvalues -- 1.69317 1.70430 1.71715 1.73809 1.77038 Alpha virt. eigenvalues -- 1.78657 1.79363 1.85066 1.86964 1.89062 Alpha virt. eigenvalues -- 1.90545 1.93632 1.95575 1.98605 2.00942 Alpha virt. eigenvalues -- 2.02429 2.04011 2.08642 2.10314 2.13387 Alpha virt. eigenvalues -- 2.15477 2.16839 2.19657 2.24386 2.26063 Alpha virt. eigenvalues -- 2.28659 2.30845 2.35240 2.38517 2.39360 Alpha virt. eigenvalues -- 2.44930 2.47082 2.49927 2.53145 2.56494 Alpha virt. eigenvalues -- 2.60579 2.65756 2.66973 2.69095 2.72548 Alpha virt. eigenvalues -- 2.77087 2.77919 2.79060 2.81022 2.83995 Alpha virt. eigenvalues -- 2.85328 2.85617 2.86979 2.88949 2.89397 Alpha virt. eigenvalues -- 2.91860 2.94622 2.95040 2.96710 3.00371 Alpha virt. eigenvalues -- 3.01775 3.03216 3.04918 3.05569 3.07299 Alpha virt. eigenvalues -- 3.07949 3.08316 3.11740 3.13188 3.14454 Alpha virt. eigenvalues -- 3.15328 3.16154 3.17288 3.18700 3.21963 Alpha virt. eigenvalues -- 3.22079 3.23797 3.25747 3.27096 3.28036 Alpha virt. eigenvalues -- 3.29410 3.30854 3.33999 3.36083 3.37476 Alpha virt. eigenvalues -- 3.38491 3.39551 3.40850 3.41990 3.43416 Alpha virt. eigenvalues -- 3.44657 3.47813 3.48120 3.48632 3.50068 Alpha virt. eigenvalues -- 3.52043 3.53999 3.54760 3.55465 3.56085 Alpha virt. eigenvalues -- 3.58005 3.60695 3.62204 3.62556 3.66954 Alpha virt. eigenvalues -- 3.67458 3.70467 3.71011 3.73816 3.75385 Alpha virt. eigenvalues -- 3.77092 3.78342 3.82813 3.85406 3.86234 Alpha virt. eigenvalues -- 3.86649 3.89876 3.91139 3.92939 3.94426 Alpha virt. eigenvalues -- 3.96745 3.98419 4.00004 4.01129 4.01693 Alpha virt. eigenvalues -- 4.03370 4.05416 4.06370 4.07228 4.08758 Alpha virt. eigenvalues -- 4.10244 4.11103 4.12870 4.13652 4.14366 Alpha virt. eigenvalues -- 4.16944 4.19654 4.20057 4.20949 4.22008 Alpha virt. eigenvalues -- 4.24286 4.26222 4.28290 4.29336 4.32009 Alpha virt. eigenvalues -- 4.33469 4.36134 4.37779 4.40296 4.41007 Alpha virt. eigenvalues -- 4.45982 4.47280 4.48907 4.49922 4.53525 Alpha virt. eigenvalues -- 4.57513 4.59002 4.64490 4.67038 4.67659 Alpha virt. eigenvalues -- 4.68220 4.70219 4.72328 4.75708 4.78287 Alpha virt. eigenvalues -- 4.80447 4.81658 4.85146 4.86717 4.90712 Alpha virt. eigenvalues -- 4.93918 5.00023 5.01443 5.04715 5.08728 Alpha virt. eigenvalues -- 5.09102 5.11952 5.13533 5.16344 5.19830 Alpha virt. eigenvalues -- 5.21135 5.23385 5.23675 5.26528 5.28142 Alpha virt. eigenvalues -- 5.31875 5.34314 5.34528 5.36534 5.38421 Alpha virt. eigenvalues -- 5.38965 5.42286 5.44466 5.45418 5.48855 Alpha virt. eigenvalues -- 5.52820 5.60538 5.62456 5.63648 5.64569 Alpha virt. eigenvalues -- 5.66275 5.68578 5.71270 5.73021 5.74801 Alpha virt. eigenvalues -- 5.78889 5.81432 6.00137 6.17610 6.21548 Alpha virt. eigenvalues -- 6.40931 6.52128 6.55235 6.59474 6.69207 Alpha virt. eigenvalues -- 6.72074 6.80267 6.91282 6.93486 6.97426 Alpha virt. eigenvalues -- 7.13573 7.21879 7.28590 7.44273 7.63822 Alpha virt. eigenvalues -- 23.33545 23.45246 23.68084 23.83230 23.91798 Alpha virt. eigenvalues -- 44.50821 44.64000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.783637 -0.146672 0.016685 0.008793 -0.008466 0.050429 2 C -0.146672 5.846165 -0.461398 -0.016915 0.034511 0.146672 3 C 0.016685 -0.461398 6.976979 0.310696 0.320938 -0.227038 4 H 0.008793 -0.016915 0.310696 0.360169 -0.012734 -0.041142 5 H -0.008466 0.034511 0.320938 -0.012734 0.393299 0.030220 6 C 0.050429 0.146672 -0.227038 -0.041142 0.030220 5.694387 7 O -0.003062 0.014160 -0.025408 0.006327 -0.006377 -0.169176 8 H -0.021000 0.019863 0.000613 0.012315 0.000321 -0.026293 9 C 0.006249 -0.044325 0.075040 -0.045250 -0.015406 -0.159275 10 H 0.000024 0.001989 -0.015624 0.005334 -0.008843 -0.049727 11 H -0.000891 0.008292 -0.028617 -0.011747 0.003804 -0.022993 12 H 0.000202 -0.000996 0.002299 0.000238 -0.001893 -0.028543 13 C 0.019065 -0.121464 -0.116961 0.018854 -0.046540 -0.028084 14 H -0.005431 -0.041864 0.006367 -0.000390 -0.001623 -0.010767 15 H -0.003567 -0.036210 -0.006059 -0.001027 -0.011140 -0.000478 16 H -0.010702 -0.029925 0.000805 -0.000895 0.000326 -0.000540 17 H -0.002790 0.037953 -0.081630 0.008284 -0.010558 0.366682 7 8 9 10 11 12 1 O -0.003062 -0.021000 0.006249 0.000024 -0.000891 0.000202 2 C 0.014160 0.019863 -0.044325 0.001989 0.008292 -0.000996 3 C -0.025408 0.000613 0.075040 -0.015624 -0.028617 0.002299 4 H 0.006327 0.012315 -0.045250 0.005334 -0.011747 0.000238 5 H -0.006377 0.000321 -0.015406 -0.008843 0.003804 -0.001893 6 C -0.169176 -0.026293 -0.159275 -0.049727 -0.022993 -0.028543 7 O 8.760171 0.159706 0.037523 0.002946 -0.005857 -0.005365 8 H 0.159706 0.523774 -0.031547 -0.001872 -0.000144 0.003685 9 C 0.037523 -0.031547 6.340450 0.411451 0.399573 0.396711 10 H 0.002946 -0.001872 0.411451 0.318612 0.021166 0.023970 11 H -0.005857 -0.000144 0.399573 0.021166 0.320817 0.020291 12 H -0.005365 0.003685 0.396711 0.023970 0.020291 0.302459 13 C -0.005393 0.008967 -0.005708 0.000829 -0.000263 0.000070 14 H 0.001576 -0.000637 -0.000330 0.000021 0.000036 -0.000010 15 H 0.000076 -0.000473 0.000081 0.000035 0.000139 -0.000038 16 H -0.000257 -0.000079 0.000048 -0.000008 0.000020 -0.000011 17 H -0.115355 0.028819 -0.069875 -0.004277 -0.000635 -0.000633 13 14 15 16 17 1 O 0.019065 -0.005431 -0.003567 -0.010702 -0.002790 2 C -0.121464 -0.041864 -0.036210 -0.029925 0.037953 3 C -0.116961 0.006367 -0.006059 0.000805 -0.081630 4 H 0.018854 -0.000390 -0.001027 -0.000895 0.008284 5 H -0.046540 -0.001623 -0.011140 0.000326 -0.010558 6 C -0.028084 -0.010767 -0.000478 -0.000540 0.366682 7 O -0.005393 0.001576 0.000076 -0.000257 -0.115355 8 H 0.008967 -0.000637 -0.000473 -0.000079 0.028819 9 C -0.005708 -0.000330 0.000081 0.000048 -0.069875 10 H 0.000829 0.000021 0.000035 -0.000008 -0.004277 11 H -0.000263 0.000036 0.000139 0.000020 -0.000635 12 H 0.000070 -0.000010 -0.000038 -0.000011 -0.000633 13 C 6.086723 0.395788 0.413912 0.397765 0.003586 14 H 0.395788 0.359637 0.008703 0.018295 0.001738 15 H 0.413912 0.008703 0.354249 0.025181 -0.000420 16 H 0.397765 0.018295 0.025181 0.300444 -0.000056 17 H 0.003586 0.001738 -0.000420 -0.000056 0.479309 Mulliken charges: 1 1 O -0.682503 2 C 0.790163 3 C -0.747689 4 H 0.399090 5 H 0.340162 6 C 0.475667 7 O -0.646235 8 H 0.323981 9 C -1.295408 10 H 0.293974 11 H 0.297008 12 H 0.287564 13 C -1.021146 14 H 0.268891 15 H 0.257036 16 H 0.299589 17 H 0.359856 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.682503 2 C 0.790163 3 C -0.008436 6 C 0.835523 7 O -0.322254 9 C -0.416862 13 C -0.195630 Electronic spatial extent (au): = 929.1375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1066 Y= -4.6497 Z= 0.8289 Tot= 4.8509 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.2913 YY= -49.8815 ZZ= -43.2586 XY= -0.8865 XZ= 2.5718 YZ= 1.3174 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5192 YY= -4.0710 ZZ= 2.5519 XY= -0.8865 XZ= 2.5718 YZ= 1.3174 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.8091 YYY= -51.4832 ZZZ= 11.6388 XYY= -4.0144 XXY= -28.1692 XXZ= 8.4588 XZZ= -4.7751 YZZ= -14.6493 YYZ= 5.4214 XYZ= 4.2560 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -782.0620 YYYY= -275.4508 ZZZZ= -122.0172 XXXY= -20.8890 XXXZ= 3.8407 YYYX= -10.3814 YYYZ= 14.3706 ZZZX= 6.4871 ZZZY= 14.9859 XXYY= -209.0319 XXZZ= -154.5741 YYZZ= -73.3763 XXYZ= 9.8706 YYXZ= 7.9474 ZZXY= -5.0094 N-N= 3.192868469101D+02 E-N=-1.449028224075D+03 KE= 3.453304395808D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.130 1.632 83.789 0.333 -4.113 74.281 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000771295 -0.000490521 -0.000709591 2 6 0.000400693 0.000411586 -0.000183258 3 6 0.000145449 0.000373867 0.000085243 4 1 0.000326340 0.000061301 0.000037420 5 1 0.000164250 0.000357564 0.000382176 6 6 -0.000119691 0.000258963 -0.000049980 7 8 -0.000655265 0.000086737 -0.000143702 8 1 -0.000916002 0.000679665 0.000502445 9 6 0.000001813 -0.000170022 -0.000000104 10 1 -0.000115769 -0.000553643 -0.000025688 11 1 -0.000002848 -0.000124838 0.000409152 12 1 -0.000021377 0.000035850 -0.000085409 13 6 0.000147537 -0.000127912 -0.000026485 14 1 -0.000171965 -0.000732203 -0.000001639 15 1 -0.000077354 -0.000066211 -0.000600717 16 1 0.000256865 -0.000294079 0.000440781 17 1 -0.000133971 0.000293896 -0.000030644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000916002 RMS 0.000352790 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 40 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09968 NET REACTION COORDINATE UP TO THIS POINT = 1.89860 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.605628 1.488586 -0.688710 2 6 0 1.408215 0.339123 -0.345070 3 6 0 0.088971 -0.316637 -0.670673 4 1 0 -0.188057 -0.057705 -1.693882 5 1 0 0.142222 -1.398773 -0.568422 6 6 0 -0.992857 0.234287 0.275177 7 8 0 -1.116881 1.640122 0.141262 8 1 0 -0.259840 2.009337 -0.107696 9 6 0 -2.347037 -0.374060 -0.027154 10 1 0 -2.645302 -0.111233 -1.042605 11 1 0 -2.318487 -1.458914 0.066034 12 1 0 -3.091979 0.017147 0.664588 13 6 0 2.417921 -0.386914 0.500468 14 1 0 2.307718 -0.022608 1.525339 15 1 0 2.276589 -1.463701 0.499317 16 1 0 3.420294 -0.128447 0.166065 17 1 0 -0.707118 -0.009610 1.305963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215865 0.000000 3 C 2.357839 1.508789 0.000000 4 H 2.572683 2.127170 1.091213 0.000000 5 H 3.239271 2.161691 1.088260 1.781631 0.000000 6 C 3.042116 2.482105 1.538995 2.147128 2.160312 7 O 2.850241 2.881880 2.437668 2.667037 3.365097 8 H 2.022060 2.372419 2.418423 2.606493 3.462534 9 C 4.419352 3.835573 2.520228 2.745771 2.745800 10 H 4.555773 4.137677 2.767087 2.542652 3.106911 11 H 4.965488 4.158155 2.764668 3.098293 2.541896 12 H 5.105298 4.623292 3.465946 3.741758 3.739679 13 C 2.364628 1.503851 2.607780 3.422670 2.710201 14 H 2.771038 2.106747 3.135564 4.073513 3.311652 15 H 3.252322 2.171920 2.733186 3.586283 2.387427 16 H 2.576518 2.127990 3.439950 4.060123 3.591512 17 H 3.401780 2.705949 2.152932 3.044801 2.482836 6 7 8 9 10 6 C 0.000000 7 O 1.417634 0.000000 8 H 1.958242 0.965827 0.000000 9 C 1.515023 2.366131 3.169142 0.000000 10 H 2.141613 2.608611 3.325853 1.090495 0.000000 11 H 2.160547 3.324686 4.036952 1.089224 1.775425 12 H 2.145951 2.609392 3.547712 1.089261 1.769324 13 C 3.474198 4.090566 3.644487 4.794098 5.300311 14 H 3.538742 4.050706 3.658956 4.919400 5.579838 15 H 3.690892 4.612761 4.343263 4.779373 5.332139 16 H 4.429377 4.869744 4.264792 5.775791 6.184871 17 H 1.097111 2.060595 2.504923 2.144612 3.046745 11 12 13 14 15 11 H 0.000000 12 H 1.770682 0.000000 13 C 4.875600 5.527133 0.000000 14 H 5.059083 5.468017 1.093263 0.000000 15 H 4.615461 5.571513 1.086023 1.769305 0.000000 16 H 5.891838 6.532949 1.087834 1.759731 1.789420 17 H 2.496881 2.469745 3.249162 3.022835 3.415782 16 17 16 H 0.000000 17 H 4.283576 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8132254 1.6745040 1.4162242 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.8234031928 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.605628 1.488586 -0.688710 2 C 2 1.9255 1.100 1.408215 0.339123 -0.345070 3 C 3 1.9255 1.100 0.088971 -0.316637 -0.670673 4 H 4 1.4430 1.100 -0.188057 -0.057705 -1.693882 5 H 5 1.4430 1.100 0.142222 -1.398773 -0.568422 6 C 6 1.9255 1.100 -0.992857 0.234287 0.275177 7 O 7 1.7500 1.100 -1.116881 1.640122 0.141262 8 H 8 1.4430 1.100 -0.259840 2.009337 -0.107696 9 C 9 1.9255 1.100 -2.347037 -0.374060 -0.027154 10 H 10 1.4430 1.100 -2.645302 -0.111233 -1.042605 11 H 11 1.4430 1.100 -2.318487 -1.458914 0.066034 12 H 12 1.4430 1.100 -3.091979 0.017147 0.664588 13 C 13 1.9255 1.100 2.417921 -0.386914 0.500468 14 H 14 1.4430 1.100 2.307718 -0.022608 1.525339 15 H 15 1.4430 1.100 2.276589 -1.463701 0.499317 16 H 16 1.4430 1.100 3.420294 -0.128447 0.166065 17 H 17 1.4430 1.100 -0.707118 -0.009610 1.305963 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.52D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001686 0.001902 -0.003419 Rot= 0.999999 0.001177 -0.000155 0.000121 Ang= 0.14 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5243052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1321. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1196 115. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1321. Iteration 1 A^-1*A deviation from orthogonality is 1.12D-15 for 1012 361. Error on total polarization charges = 0.01152 SCF Done: E(RM062X) = -346.995193998 A.U. after 12 cycles NFock= 12 Conv=0.13D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.12113511D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 8.35D-02 8.33D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 7.51D-03 2.20D-02. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 2.25D-04 2.02D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 2.38D-06 2.02D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 1.84D-08 1.48D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 1.12D-10 9.61D-07. 36 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 5.38D-13 5.86D-08. 2 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 2.22D-15 3.65D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 326 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63400 -19.62411 -10.64471 -10.60110 -10.54736 Alpha occ. eigenvalues -- -10.54250 -10.52711 -1.18851 -1.14783 -0.89893 Alpha occ. eigenvalues -- -0.84938 -0.80269 -0.68962 -0.63328 -0.59842 Alpha occ. eigenvalues -- -0.56237 -0.55730 -0.52827 -0.50356 -0.48809 Alpha occ. eigenvalues -- -0.46507 -0.45508 -0.45123 -0.44016 -0.42694 Alpha occ. eigenvalues -- -0.40654 -0.35355 -0.33583 Alpha virt. eigenvalues -- 0.00089 0.01355 0.03236 0.03597 0.03717 Alpha virt. eigenvalues -- 0.05801 0.06416 0.07012 0.07637 0.08133 Alpha virt. eigenvalues -- 0.09742 0.10346 0.10644 0.12517 0.12930 Alpha virt. eigenvalues -- 0.13553 0.14054 0.14886 0.15555 0.16451 Alpha virt. eigenvalues -- 0.17264 0.17913 0.18790 0.19015 0.20390 Alpha virt. eigenvalues -- 0.21201 0.21797 0.22377 0.23783 0.24127 Alpha virt. eigenvalues -- 0.24855 0.25197 0.25651 0.25858 0.26328 Alpha virt. eigenvalues -- 0.26861 0.27189 0.28505 0.28654 0.28934 Alpha virt. eigenvalues -- 0.29689 0.30356 0.30616 0.30916 0.31300 Alpha virt. eigenvalues -- 0.31814 0.32586 0.32805 0.33450 0.33675 Alpha virt. eigenvalues -- 0.34507 0.34927 0.35484 0.36543 0.37113 Alpha virt. eigenvalues -- 0.37855 0.38148 0.39223 0.39493 0.39896 Alpha virt. eigenvalues -- 0.40762 0.41279 0.42058 0.42664 0.42845 Alpha virt. eigenvalues -- 0.43407 0.43517 0.44632 0.45397 0.45561 Alpha virt. eigenvalues -- 0.46380 0.47145 0.48093 0.48891 0.49101 Alpha virt. eigenvalues -- 0.50491 0.51099 0.51741 0.52660 0.53484 Alpha virt. eigenvalues -- 0.53540 0.55173 0.56075 0.56681 0.57147 Alpha virt. eigenvalues -- 0.57434 0.58302 0.59557 0.59995 0.61369 Alpha virt. eigenvalues -- 0.62379 0.62654 0.64231 0.64384 0.65666 Alpha virt. eigenvalues -- 0.66660 0.67641 0.68348 0.69233 0.70070 Alpha virt. eigenvalues -- 0.70777 0.71091 0.72162 0.72754 0.73099 Alpha virt. eigenvalues -- 0.73412 0.74300 0.75858 0.76476 0.76704 Alpha virt. eigenvalues -- 0.77605 0.78170 0.78946 0.80371 0.80944 Alpha virt. eigenvalues -- 0.81278 0.82605 0.82652 0.83627 0.86258 Alpha virt. eigenvalues -- 0.86924 0.87555 0.90645 0.91765 0.92352 Alpha virt. eigenvalues -- 0.94832 0.96695 0.97169 0.98111 0.99143 Alpha virt. eigenvalues -- 1.01428 1.03318 1.04326 1.05776 1.06880 Alpha virt. eigenvalues -- 1.08151 1.09416 1.12467 1.13141 1.13872 Alpha virt. eigenvalues -- 1.15003 1.16884 1.18932 1.20577 1.21735 Alpha virt. eigenvalues -- 1.22666 1.23483 1.24961 1.26188 1.27284 Alpha virt. eigenvalues -- 1.27492 1.28675 1.32118 1.32802 1.33641 Alpha virt. eigenvalues -- 1.34262 1.36277 1.37328 1.39179 1.39737 Alpha virt. eigenvalues -- 1.40613 1.42459 1.43910 1.44558 1.46710 Alpha virt. eigenvalues -- 1.49146 1.50183 1.51090 1.53504 1.54990 Alpha virt. eigenvalues -- 1.58207 1.58563 1.61645 1.63113 1.63619 Alpha virt. eigenvalues -- 1.64790 1.66273 1.66683 1.67501 1.68064 Alpha virt. eigenvalues -- 1.69360 1.70480 1.71763 1.73806 1.77200 Alpha virt. eigenvalues -- 1.78698 1.79465 1.85072 1.87007 1.89105 Alpha virt. eigenvalues -- 1.90348 1.93637 1.95365 1.98396 2.01193 Alpha virt. eigenvalues -- 2.02449 2.03655 2.08389 2.10161 2.13274 Alpha virt. eigenvalues -- 2.15323 2.16922 2.19639 2.24026 2.25775 Alpha virt. eigenvalues -- 2.28439 2.30707 2.34725 2.38340 2.39354 Alpha virt. eigenvalues -- 2.44814 2.47209 2.50290 2.53273 2.56538 Alpha virt. eigenvalues -- 2.60220 2.65608 2.67031 2.69224 2.72435 Alpha virt. eigenvalues -- 2.77047 2.77927 2.79057 2.80936 2.83832 Alpha virt. eigenvalues -- 2.85179 2.85568 2.86888 2.89115 2.89262 Alpha virt. eigenvalues -- 2.91977 2.94649 2.94954 2.96675 3.00380 Alpha virt. eigenvalues -- 3.01795 3.03288 3.04907 3.05680 3.07086 Alpha virt. eigenvalues -- 3.08055 3.08275 3.11600 3.13076 3.14543 Alpha virt. eigenvalues -- 3.15485 3.16102 3.17029 3.18754 3.22052 Alpha virt. eigenvalues -- 3.22122 3.23810 3.25694 3.26959 3.28010 Alpha virt. eigenvalues -- 3.29101 3.30860 3.34002 3.36203 3.37499 Alpha virt. eigenvalues -- 3.38513 3.39401 3.40630 3.41945 3.43351 Alpha virt. eigenvalues -- 3.44637 3.47558 3.48049 3.48629 3.49834 Alpha virt. eigenvalues -- 3.51973 3.54025 3.54437 3.55420 3.56037 Alpha virt. eigenvalues -- 3.57877 3.60508 3.62091 3.62602 3.66804 Alpha virt. eigenvalues -- 3.67494 3.70069 3.70628 3.73828 3.75218 Alpha virt. eigenvalues -- 3.76872 3.78422 3.82738 3.85257 3.86149 Alpha virt. eigenvalues -- 3.86710 3.89759 3.91077 3.92721 3.94484 Alpha virt. eigenvalues -- 3.96658 3.98170 3.99986 4.01105 4.01820 Alpha virt. eigenvalues -- 4.03328 4.05262 4.06345 4.07106 4.08688 Alpha virt. eigenvalues -- 4.10285 4.11020 4.12763 4.13798 4.14444 Alpha virt. eigenvalues -- 4.16795 4.19689 4.20152 4.21303 4.22150 Alpha virt. eigenvalues -- 4.24376 4.26190 4.27894 4.29326 4.31859 Alpha virt. eigenvalues -- 4.33473 4.35739 4.37591 4.40148 4.41057 Alpha virt. eigenvalues -- 4.45966 4.47071 4.48842 4.49708 4.53396 Alpha virt. eigenvalues -- 4.57700 4.59143 4.64560 4.66996 4.67624 Alpha virt. eigenvalues -- 4.68301 4.70555 4.72415 4.75746 4.78093 Alpha virt. eigenvalues -- 4.80209 4.81685 4.85096 4.86606 4.90639 Alpha virt. eigenvalues -- 4.93762 4.99999 5.01141 5.04473 5.08341 Alpha virt. eigenvalues -- 5.09020 5.12148 5.13347 5.16059 5.19633 Alpha virt. eigenvalues -- 5.21251 5.23401 5.23540 5.26721 5.28208 Alpha virt. eigenvalues -- 5.31786 5.33629 5.34414 5.36231 5.38263 Alpha virt. eigenvalues -- 5.39092 5.42107 5.44123 5.45295 5.49052 Alpha virt. eigenvalues -- 5.52718 5.60594 5.62464 5.63528 5.64585 Alpha virt. eigenvalues -- 5.66029 5.68448 5.71107 5.73021 5.74999 Alpha virt. eigenvalues -- 5.78826 5.81130 6.00092 6.17862 6.21481 Alpha virt. eigenvalues -- 6.41022 6.52283 6.55598 6.59812 6.68986 Alpha virt. eigenvalues -- 6.71997 6.78358 6.91203 6.93113 6.97179 Alpha virt. eigenvalues -- 7.13445 7.21739 7.28578 7.44004 7.63530 Alpha virt. eigenvalues -- 23.33730 23.44641 23.67896 23.82903 23.91626 Alpha virt. eigenvalues -- 44.50836 44.63633 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.771527 -0.137951 0.010587 0.009838 -0.008030 0.048160 2 C -0.137951 5.839005 -0.444174 -0.019368 0.034655 0.144189 3 C 0.010587 -0.444174 6.952932 0.309857 0.324690 -0.224865 4 H 0.009838 -0.019368 0.309857 0.362454 -0.013379 -0.041275 5 H -0.008030 0.034655 0.324690 -0.013379 0.395212 0.028317 6 C 0.048160 0.144189 -0.224865 -0.041275 0.028317 5.699271 7 O -0.004633 0.014228 -0.027693 0.006524 -0.006179 -0.169216 8 H -0.015261 0.017151 0.002493 0.012223 0.000297 -0.024197 9 C 0.005868 -0.041404 0.071335 -0.045223 -0.014548 -0.159190 10 H 0.000044 0.002103 -0.015985 0.005469 -0.008971 -0.049038 11 H -0.000851 0.007849 -0.028013 -0.011685 0.003722 -0.023929 12 H 0.000200 -0.001137 0.002375 0.000288 -0.001907 -0.028690 13 C 0.020480 -0.129307 -0.111341 0.019003 -0.049038 -0.025830 14 H -0.005226 -0.041706 0.006974 -0.000386 -0.001591 -0.011045 15 H -0.003873 -0.036951 -0.005133 -0.001067 -0.011513 -0.000596 16 H -0.011116 -0.028366 0.000681 -0.001012 0.000373 -0.000415 17 H -0.001618 0.035933 -0.079520 0.008363 -0.011035 0.365377 7 8 9 10 11 12 1 O -0.004633 -0.015261 0.005868 0.000044 -0.000851 0.000200 2 C 0.014228 0.017151 -0.041404 0.002103 0.007849 -0.001137 3 C -0.027693 0.002493 0.071335 -0.015985 -0.028013 0.002375 4 H 0.006524 0.012223 -0.045223 0.005469 -0.011685 0.000288 5 H -0.006179 0.000297 -0.014548 -0.008971 0.003722 -0.001907 6 C -0.169216 -0.024197 -0.159190 -0.049038 -0.023929 -0.028690 7 O 8.758037 0.162882 0.036559 0.002256 -0.005687 -0.005262 8 H 0.162882 0.518104 -0.029981 -0.002064 -0.000225 0.003583 9 C 0.036559 -0.029981 6.334505 0.411623 0.400318 0.397184 10 H 0.002256 -0.002064 0.411623 0.318079 0.021424 0.024043 11 H -0.005687 -0.000225 0.400318 0.021424 0.320387 0.020049 12 H -0.005262 0.003583 0.397184 0.024043 0.020049 0.301753 13 C -0.004877 0.008106 -0.005362 0.000808 -0.000292 0.000057 14 H 0.001503 -0.000722 -0.000302 0.000025 0.000035 -0.000012 15 H 0.000089 -0.000422 0.000090 0.000036 0.000131 -0.000035 16 H -0.000277 -0.000089 0.000048 -0.000009 0.000022 -0.000011 17 H -0.114924 0.027992 -0.067325 -0.004074 -0.000741 -0.000892 13 14 15 16 17 1 O 0.020480 -0.005226 -0.003873 -0.011116 -0.001618 2 C -0.129307 -0.041706 -0.036951 -0.028366 0.035933 3 C -0.111341 0.006974 -0.005133 0.000681 -0.079520 4 H 0.019003 -0.000386 -0.001067 -0.001012 0.008363 5 H -0.049038 -0.001591 -0.011513 0.000373 -0.011035 6 C -0.025830 -0.011045 -0.000596 -0.000415 0.365377 7 O -0.004877 0.001503 0.000089 -0.000277 -0.114924 8 H 0.008106 -0.000722 -0.000422 -0.000089 0.027992 9 C -0.005362 -0.000302 0.000090 0.000048 -0.067325 10 H 0.000808 0.000025 0.000036 -0.000009 -0.004074 11 H -0.000292 0.000035 0.000131 0.000022 -0.000741 12 H 0.000057 -0.000012 -0.000035 -0.000011 -0.000892 13 C 6.088508 0.394779 0.415189 0.396639 0.002529 14 H 0.394779 0.360847 0.008771 0.017793 0.001688 15 H 0.415189 0.008771 0.354644 0.024951 -0.000372 16 H 0.396639 0.017793 0.024951 0.301293 -0.000104 17 H 0.002529 0.001688 -0.000372 -0.000104 0.478818 Mulliken charges: 1 1 O -0.678145 2 C 0.785253 3 C -0.745200 4 H 0.399377 5 H 0.338925 6 C 0.472973 7 O -0.643328 8 H 0.320130 9 C -1.294195 10 H 0.294231 11 H 0.297486 12 H 0.288410 13 C -1.020053 14 H 0.268576 15 H 0.256060 16 H 0.299599 17 H 0.359904 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.678145 2 C 0.785253 3 C -0.006898 6 C 0.832877 7 O -0.323199 9 C -0.414069 13 C -0.195819 APT charges: 1 1 O -0.530725 2 C 0.974724 3 C -1.021338 4 H 0.527596 5 H 0.441865 6 C 0.399152 7 O -0.863354 8 H 0.546197 9 C -2.199261 10 H 0.491422 11 H 0.407660 12 H 0.688844 13 C -1.875277 14 H 0.348636 15 H 0.336352 16 H 0.821794 17 H 0.505711 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.530725 2 C 0.974724 3 C -0.051877 6 C 0.904863 7 O -0.317157 9 C -0.611336 13 C -0.368494 Electronic spatial extent (au): = 933.0291 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0743 Y= -4.6138 Z= 0.8934 Tot= 4.8207 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4714 YY= -49.7723 ZZ= -43.3144 XY= -0.9258 XZ= 2.6296 YZ= 1.4239 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3813 YY= -3.9196 ZZ= 2.5383 XY= -0.9258 XZ= 2.6296 YZ= 1.4239 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.1977 YYY= -51.1890 ZZZ= 12.0266 XYY= -4.1152 XXY= -28.5363 XXZ= 8.7275 XZZ= -4.9108 YZZ= -14.7681 YYZ= 5.7282 XYZ= 4.3560 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -786.5359 YYYY= -275.0850 ZZZZ= -122.4458 XXXY= -20.8475 XXXZ= 5.1546 YYYX= -10.1836 YYYZ= 15.2914 ZZZX= 7.3612 ZZZY= 15.6846 XXYY= -210.2467 XXZZ= -155.5203 YYZZ= -73.7077 XXYZ= 10.3477 YYXZ= 8.2854 ZZXY= -5.0449 N-N= 3.188234031928D+02 E-N=-1.448094364875D+03 KE= 3.453236104069D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.111 1.703 83.772 0.318 -4.233 74.357 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000396150 -0.000227499 -0.000317884 2 6 0.000199340 0.000170300 -0.000044931 3 6 0.000068115 0.000222687 0.000058044 4 1 0.000095782 0.000073583 0.000015833 5 1 0.000036549 0.000215255 0.000186226 6 6 -0.000082412 0.000207229 -0.000016953 7 8 -0.000171674 0.000144662 -0.000331423 8 1 -0.000572835 0.000333404 0.000393145 9 6 0.000077829 -0.000114881 0.000010128 10 1 0.000040444 -0.000493310 0.000023813 11 1 0.000163679 -0.000030109 0.000386589 12 1 -0.000048339 0.000006536 -0.000096010 13 6 0.000031902 -0.000108037 0.000076713 14 1 -0.000268173 -0.000653044 -0.000146745 15 1 0.000037327 -0.000025924 -0.000530528 16 1 0.000053379 -0.000080494 0.000334659 17 1 -0.000057062 0.000359641 -0.000000677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000653044 RMS 0.000237182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 40 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09923 NET REACTION COORDINATE UP TO THIS POINT = 1.99783 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.616307 1.487042 -0.696306 2 6 0 1.412255 0.340743 -0.347080 3 6 0 0.089785 -0.311052 -0.668933 4 1 0 -0.185942 -0.055070 -1.693221 5 1 0 0.142224 -1.392894 -0.563499 6 6 0 -0.994124 0.240420 0.273755 7 8 0 -1.127451 1.644566 0.130956 8 1 0 -0.268614 2.021566 -0.098080 9 6 0 -2.344983 -0.377388 -0.024797 10 1 0 -2.643202 -0.127769 -1.043606 11 1 0 -2.311387 -1.461018 0.080430 12 1 0 -3.093183 0.017554 0.661314 13 6 0 2.418023 -0.391691 0.497996 14 1 0 2.296369 -0.043426 1.527065 15 1 0 2.278595 -1.468646 0.480750 16 1 0 3.423130 -0.127286 0.177064 17 1 0 -0.707801 0.004350 1.306191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215565 0.000000 3 C 2.358848 1.509090 0.000000 4 H 2.572946 2.126734 1.091201 0.000000 5 H 3.237991 2.159933 1.088231 1.781499 0.000000 6 C 3.051136 2.487199 1.538714 2.146967 2.158703 7 O 2.870085 2.894578 2.438427 2.665113 3.364596 8 H 2.048540 2.390081 2.428050 2.619872 3.470437 9 C 4.429317 3.838804 2.519406 2.747543 2.740010 10 H 4.568550 4.141423 2.764632 2.542718 3.096715 11 H 4.972037 4.158679 2.765789 3.104842 2.537615 12 H 5.116818 4.628205 3.465375 3.741813 3.735959 13 C 2.366166 1.504055 2.605555 3.419850 2.703412 14 H 2.783558 2.107525 3.124587 4.065986 3.291179 15 H 3.249643 2.170193 2.729961 3.577470 2.379133 16 H 2.575546 2.130116 3.443932 4.065535 3.593680 17 H 3.407323 2.709447 2.153308 3.045052 2.484064 6 7 8 9 10 6 C 0.000000 7 O 1.417672 0.000000 8 H 1.958853 0.965499 0.000000 9 C 1.515138 2.365363 3.173588 0.000000 10 H 2.142536 2.611182 3.339510 1.090512 0.000000 11 H 2.160427 3.323989 4.041432 1.089245 1.775136 12 H 2.146141 2.606252 3.545551 1.089280 1.769280 13 C 3.477441 4.105051 3.660209 4.791633 5.297375 14 H 3.532520 4.064601 3.672114 4.905299 5.569095 15 H 3.697898 4.627699 4.359461 4.777437 5.324068 16 H 4.433586 4.883582 4.280448 5.777060 6.187925 17 H 1.097103 2.060968 2.496802 2.144206 3.047093 11 12 13 14 15 11 H 0.000000 12 H 1.770538 0.000000 13 C 4.866737 5.528792 0.000000 14 H 5.033262 5.458984 1.093194 0.000000 15 H 4.607413 5.576504 1.086080 1.768147 0.000000 16 H 5.888366 6.535886 1.087726 1.760434 1.789254 17 H 2.494249 2.471050 3.252815 3.012657 3.430690 16 17 16 H 0.000000 17 H 4.284489 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8040840 1.6701723 1.4112335 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.5640832012 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.616307 1.487042 -0.696306 2 C 2 1.9255 1.100 1.412255 0.340743 -0.347080 3 C 3 1.9255 1.100 0.089785 -0.311052 -0.668933 4 H 4 1.4430 1.100 -0.185942 -0.055070 -1.693221 5 H 5 1.4430 1.100 0.142224 -1.392894 -0.563499 6 C 6 1.9255 1.100 -0.994124 0.240420 0.273755 7 O 7 1.7500 1.100 -1.127451 1.644566 0.130956 8 H 8 1.4430 1.100 -0.268614 2.021566 -0.098080 9 C 9 1.9255 1.100 -2.344983 -0.377388 -0.024797 10 H 10 1.4430 1.100 -2.643202 -0.127769 -1.043606 11 H 11 1.4430 1.100 -2.311387 -1.461018 0.080430 12 H 12 1.4430 1.100 -3.093183 0.017554 0.661314 13 C 13 1.9255 1.100 2.418023 -0.391691 0.497996 14 H 14 1.4430 1.100 2.296369 -0.043426 1.527065 15 H 15 1.4430 1.100 2.278595 -1.468646 0.480750 16 H 16 1.4430 1.100 3.423130 -0.127286 0.177064 17 H 17 1.4430 1.100 -0.707801 0.004350 1.306191 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.49D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000757 0.002053 -0.003012 Rot= 0.999999 0.001179 0.000047 0.000169 Ang= 0.14 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5195568. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 113. Iteration 1 A*A^-1 deviation from orthogonality is 1.16D-15 for 1226 674. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 871 465. Error on total polarization charges = 0.01153 SCF Done: E(RM062X) = -346.995336515 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11956213D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63380 -19.62468 -10.64439 -10.60116 -10.54709 Alpha occ. eigenvalues -- -10.54236 -10.52718 -1.18805 -1.14828 -0.89893 Alpha occ. eigenvalues -- -0.84943 -0.80240 -0.68969 -0.63290 -0.59887 Alpha occ. eigenvalues -- -0.56192 -0.55717 -0.52832 -0.50328 -0.48816 Alpha occ. eigenvalues -- -0.46473 -0.45495 -0.45136 -0.44053 -0.42681 Alpha occ. eigenvalues -- -0.40660 -0.35387 -0.33553 Alpha virt. eigenvalues -- 0.00129 0.01345 0.03234 0.03601 0.03709 Alpha virt. eigenvalues -- 0.05797 0.06407 0.07008 0.07637 0.08139 Alpha virt. eigenvalues -- 0.09715 0.10336 0.10639 0.12520 0.12904 Alpha virt. eigenvalues -- 0.13549 0.14088 0.14872 0.15531 0.16457 Alpha virt. eigenvalues -- 0.17267 0.17897 0.18789 0.18982 0.20343 Alpha virt. eigenvalues -- 0.21210 0.21788 0.22358 0.23788 0.24144 Alpha virt. eigenvalues -- 0.24865 0.25185 0.25614 0.25846 0.26342 Alpha virt. eigenvalues -- 0.26862 0.27216 0.28474 0.28615 0.28877 Alpha virt. eigenvalues -- 0.29722 0.30328 0.30641 0.30932 0.31311 Alpha virt. eigenvalues -- 0.31828 0.32566 0.32773 0.33459 0.33698 Alpha virt. eigenvalues -- 0.34583 0.34940 0.35408 0.36561 0.37130 Alpha virt. eigenvalues -- 0.37843 0.38179 0.39172 0.39524 0.39905 Alpha virt. eigenvalues -- 0.40779 0.41283 0.42017 0.42674 0.42920 Alpha virt. eigenvalues -- 0.43358 0.43554 0.44713 0.45386 0.45491 Alpha virt. eigenvalues -- 0.46366 0.47104 0.48067 0.48836 0.49075 Alpha virt. eigenvalues -- 0.50506 0.51084 0.51768 0.52829 0.53443 Alpha virt. eigenvalues -- 0.53510 0.55215 0.56153 0.56671 0.57087 Alpha virt. eigenvalues -- 0.57375 0.58350 0.59700 0.59992 0.61294 Alpha virt. eigenvalues -- 0.62332 0.62643 0.64194 0.64361 0.65689 Alpha virt. eigenvalues -- 0.66685 0.67717 0.68343 0.69175 0.70144 Alpha virt. eigenvalues -- 0.70694 0.71064 0.72106 0.72742 0.73106 Alpha virt. eigenvalues -- 0.73454 0.74251 0.75818 0.76436 0.76669 Alpha virt. eigenvalues -- 0.77658 0.78148 0.78851 0.80381 0.80930 Alpha virt. eigenvalues -- 0.81235 0.82544 0.82722 0.83514 0.86030 Alpha virt. eigenvalues -- 0.86952 0.87569 0.90666 0.91902 0.92231 Alpha virt. eigenvalues -- 0.94904 0.96634 0.97155 0.98065 0.99249 Alpha virt. eigenvalues -- 1.01516 1.03294 1.04465 1.05755 1.06909 Alpha virt. eigenvalues -- 1.08093 1.09543 1.12260 1.12991 1.13558 Alpha virt. eigenvalues -- 1.15006 1.16805 1.19054 1.20575 1.21777 Alpha virt. eigenvalues -- 1.22720 1.23456 1.24882 1.26231 1.27254 Alpha virt. eigenvalues -- 1.27513 1.28750 1.32053 1.32694 1.33725 Alpha virt. eigenvalues -- 1.34067 1.36374 1.37257 1.39002 1.39688 Alpha virt. eigenvalues -- 1.40570 1.42296 1.43944 1.44700 1.46633 Alpha virt. eigenvalues -- 1.49073 1.50098 1.51169 1.53403 1.54829 Alpha virt. eigenvalues -- 1.58395 1.58708 1.61637 1.63059 1.63635 Alpha virt. eigenvalues -- 1.64879 1.66218 1.66624 1.67382 1.68006 Alpha virt. eigenvalues -- 1.69393 1.70560 1.71863 1.73765 1.77311 Alpha virt. eigenvalues -- 1.78678 1.79560 1.85032 1.87016 1.89174 Alpha virt. eigenvalues -- 1.90194 1.93608 1.95228 1.98162 2.01413 Alpha virt. eigenvalues -- 2.02432 2.03467 2.08351 2.10120 2.13269 Alpha virt. eigenvalues -- 2.15205 2.17059 2.19686 2.23756 2.25546 Alpha virt. eigenvalues -- 2.28278 2.30709 2.34472 2.38099 2.39446 Alpha virt. eigenvalues -- 2.44670 2.47384 2.50423 2.53419 2.56510 Alpha virt. eigenvalues -- 2.59961 2.65494 2.67072 2.69359 2.72341 Alpha virt. eigenvalues -- 2.77011 2.77944 2.79180 2.80855 2.83686 Alpha virt. eigenvalues -- 2.85149 2.85609 2.86864 2.89141 2.89384 Alpha virt. eigenvalues -- 2.92182 2.94703 2.94934 2.96643 3.00400 Alpha virt. eigenvalues -- 3.01792 3.03325 3.04833 3.05729 3.06920 Alpha virt. eigenvalues -- 3.08046 3.08427 3.11514 3.12922 3.14674 Alpha virt. eigenvalues -- 3.15755 3.16117 3.16816 3.18857 3.22085 Alpha virt. eigenvalues -- 3.22191 3.23865 3.25611 3.26877 3.28043 Alpha virt. eigenvalues -- 3.28856 3.30898 3.34087 3.36335 3.37515 Alpha virt. eigenvalues -- 3.38442 3.39355 3.40474 3.42009 3.43251 Alpha virt. eigenvalues -- 3.44620 3.47414 3.48039 3.48652 3.49698 Alpha virt. eigenvalues -- 3.51890 3.54059 3.54293 3.55405 3.56120 Alpha virt. eigenvalues -- 3.57822 3.60390 3.61893 3.62750 3.66702 Alpha virt. eigenvalues -- 3.67514 3.69677 3.70511 3.73757 3.75005 Alpha virt. eigenvalues -- 3.76799 3.78572 3.82600 3.85256 3.86203 Alpha virt. eigenvalues -- 3.86791 3.89754 3.90990 3.92594 3.94513 Alpha virt. eigenvalues -- 3.96663 3.97988 4.00024 4.01098 4.01996 Alpha virt. eigenvalues -- 4.03367 4.05110 4.06343 4.07055 4.08636 Alpha virt. eigenvalues -- 4.10367 4.11000 4.12703 4.13917 4.14498 Alpha virt. eigenvalues -- 4.16687 4.19721 4.20219 4.21785 4.22447 Alpha virt. eigenvalues -- 4.24420 4.26173 4.27547 4.29298 4.31803 Alpha virt. eigenvalues -- 4.33573 4.35483 4.37502 4.40176 4.41225 Alpha virt. eigenvalues -- 4.45938 4.46855 4.48758 4.49693 4.53296 Alpha virt. eigenvalues -- 4.57782 4.59270 4.64610 4.66947 4.67601 Alpha virt. eigenvalues -- 4.68403 4.70896 4.72540 4.75839 4.77866 Alpha virt. eigenvalues -- 4.80098 4.81711 4.85035 4.86522 4.90650 Alpha virt. eigenvalues -- 4.93710 5.00061 5.00889 5.04245 5.08005 Alpha virt. eigenvalues -- 5.09079 5.12321 5.13295 5.15853 5.19533 Alpha virt. eigenvalues -- 5.21262 5.23440 5.23739 5.26891 5.28282 Alpha virt. eigenvalues -- 5.31633 5.33226 5.34431 5.36090 5.38168 Alpha virt. eigenvalues -- 5.39278 5.42040 5.43973 5.45271 5.49196 Alpha virt. eigenvalues -- 5.52727 5.60667 5.62486 5.63460 5.64628 Alpha virt. eigenvalues -- 5.65865 5.68375 5.71029 5.73063 5.75211 Alpha virt. eigenvalues -- 5.78843 5.81091 6.00154 6.18054 6.21368 Alpha virt. eigenvalues -- 6.41088 6.52319 6.55943 6.60155 6.68837 Alpha virt. eigenvalues -- 6.72042 6.77186 6.91111 6.92880 6.97044 Alpha virt. eigenvalues -- 7.13356 7.21662 7.28513 7.43913 7.63417 Alpha virt. eigenvalues -- 23.33884 23.44216 23.67853 23.82874 23.91581 Alpha virt. eigenvalues -- 44.50910 44.63405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.763559 -0.131711 0.005925 0.010205 -0.007649 0.046763 2 C -0.131711 5.835089 -0.430424 -0.021960 0.035356 0.144232 3 C 0.005925 -0.430424 6.938149 0.309836 0.327236 -0.228213 4 H 0.010205 -0.021960 0.309836 0.365243 -0.013731 -0.042428 5 H -0.007649 0.035356 0.327236 -0.013731 0.397518 0.026471 6 C 0.046763 0.144232 -0.228213 -0.042428 0.026471 5.708581 7 O -0.005487 0.014622 -0.030343 0.007396 -0.006080 -0.168695 8 H -0.011777 0.014692 0.003943 0.012646 0.000270 -0.023062 9 C 0.005617 -0.038922 0.069940 -0.045592 -0.013983 -0.161028 10 H 0.000053 0.002028 -0.016345 0.005586 -0.009196 -0.048140 11 H -0.000810 0.007569 -0.027805 -0.011794 0.003664 -0.024625 12 H 0.000196 -0.001214 0.002480 0.000323 -0.001882 -0.029098 13 C 0.021936 -0.137111 -0.108641 0.019331 -0.051157 -0.023491 14 H -0.004985 -0.041690 0.007601 -0.000394 -0.001585 -0.011587 15 H -0.004192 -0.037207 -0.004243 -0.001114 -0.011713 -0.000519 16 H -0.011518 -0.027092 0.000606 -0.001061 0.000353 -0.000351 17 H -0.000905 0.034195 -0.077938 0.008157 -0.011391 0.363180 7 8 9 10 11 12 1 O -0.005487 -0.011777 0.005617 0.000053 -0.000810 0.000196 2 C 0.014622 0.014692 -0.038922 0.002028 0.007569 -0.001214 3 C -0.030343 0.003943 0.069940 -0.016345 -0.027805 0.002480 4 H 0.007396 0.012646 -0.045592 0.005586 -0.011794 0.000323 5 H -0.006080 0.000270 -0.013983 -0.009196 0.003664 -0.001882 6 C -0.168695 -0.023062 -0.161028 -0.048140 -0.024625 -0.029098 7 O 8.756090 0.165248 0.035702 0.001219 -0.005449 -0.005196 8 H 0.165248 0.514129 -0.028396 -0.002233 -0.000300 0.003530 9 C 0.035702 -0.028396 6.331048 0.411622 0.401152 0.397671 10 H 0.001219 -0.002233 0.411622 0.317676 0.021615 0.024096 11 H -0.005449 -0.000300 0.401152 0.021615 0.320214 0.019846 12 H -0.005196 0.003530 0.397671 0.024096 0.019846 0.301327 13 C -0.004607 0.007575 -0.005111 0.000789 -0.000313 0.000047 14 H 0.001396 -0.000783 -0.000297 0.000031 0.000036 -0.000015 15 H 0.000101 -0.000393 0.000108 0.000038 0.000119 -0.000030 16 H -0.000305 -0.000086 0.000046 -0.000009 0.000022 -0.000011 17 H -0.114348 0.027427 -0.064726 -0.003670 -0.001056 -0.001193 13 14 15 16 17 1 O 0.021936 -0.004985 -0.004192 -0.011518 -0.000905 2 C -0.137111 -0.041690 -0.037207 -0.027092 0.034195 3 C -0.108641 0.007601 -0.004243 0.000606 -0.077938 4 H 0.019331 -0.000394 -0.001114 -0.001061 0.008157 5 H -0.051157 -0.001585 -0.011713 0.000353 -0.011391 6 C -0.023491 -0.011587 -0.000519 -0.000351 0.363180 7 O -0.004607 0.001396 0.000101 -0.000305 -0.114348 8 H 0.007575 -0.000783 -0.000393 -0.000086 0.027427 9 C -0.005111 -0.000297 0.000108 0.000046 -0.064726 10 H 0.000789 0.000031 0.000038 -0.000009 -0.003670 11 H -0.000313 0.000036 0.000119 0.000022 -0.001056 12 H 0.000047 -0.000015 -0.000030 -0.000011 -0.001193 13 C 6.092608 0.393736 0.415851 0.396124 0.001479 14 H 0.393736 0.362126 0.008860 0.017208 0.001729 15 H 0.415851 0.008860 0.354660 0.024675 -0.000392 16 H 0.396124 0.017208 0.024675 0.302620 -0.000139 17 H 0.001479 0.001729 -0.000392 -0.000139 0.478222 Mulliken charges: 1 1 O -0.675220 2 C 0.779548 3 C -0.741763 4 H 0.399351 5 H 0.337498 6 C 0.472009 7 O -0.641265 8 H 0.317570 9 C -1.294852 10 H 0.294842 11 H 0.297915 12 H 0.289123 13 C -1.019046 14 H 0.268614 15 H 0.255387 16 H 0.298918 17 H 0.361371 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.675220 2 C 0.779548 3 C -0.004914 6 C 0.833379 7 O -0.323695 9 C -0.412972 13 C -0.196127 Electronic spatial extent (au): = 935.3724 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0517 Y= -4.5900 Z= 0.9567 Tot= 4.8052 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.6187 YY= -49.6981 ZZ= -43.3430 XY= -0.9449 XZ= 2.6422 YZ= 1.5364 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2679 YY= -3.8115 ZZ= 2.5436 XY= -0.9449 XZ= 2.6422 YZ= 1.5364 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.5121 YYY= -51.0222 ZZZ= 12.3683 XYY= -4.1335 XXY= -28.8232 XXZ= 8.9387 XZZ= -5.0041 YZZ= -14.8531 YYZ= 6.0323 XYZ= 4.3669 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -789.0941 YYYY= -275.1757 ZZZZ= -122.4894 XXXY= -20.6186 XXXZ= 5.9809 YYYX= -9.8321 YYYZ= 16.2006 ZZZX= 7.9048 ZZZY= 16.3031 XXYY= -211.0765 XXZZ= -156.0708 YYZZ= -73.9445 XXYZ= 10.7345 YYXZ= 8.3777 ZZXY= -5.0052 N-N= 3.185640832012D+02 E-N=-1.447573640642D+03 KE= 3.453218674297D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.093 1.753 83.760 0.319 -4.303 74.393 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000195423 -0.000070299 -0.000093045 2 6 0.000080961 0.000061038 -0.000032163 3 6 0.000019261 0.000122234 0.000021774 4 1 0.000027356 0.000057135 0.000012341 5 1 -0.000026004 0.000122863 0.000092725 6 6 -0.000045328 0.000174642 -0.000030964 7 8 -0.000007515 0.000153009 -0.000329307 8 1 -0.000354580 0.000196160 0.000245313 9 6 0.000051749 -0.000091710 0.000045920 10 1 0.000084132 -0.000422631 0.000029406 11 1 0.000190702 0.000007281 0.000371546 12 1 -0.000017988 0.000010772 -0.000085245 13 6 0.000015049 -0.000124056 0.000014265 14 1 -0.000306377 -0.000574625 -0.000067536 15 1 0.000106307 -0.000055852 -0.000483156 16 1 -0.000011441 0.000062923 0.000302912 17 1 -0.000001706 0.000371117 -0.000014785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000574625 RMS 0.000188142 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 40 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09942 NET REACTION COORDINATE UP TO THIS POINT = 2.09725 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.622577 1.486744 -0.698057 2 6 0 1.414529 0.341557 -0.348087 3 6 0 0.089957 -0.306999 -0.668098 4 1 0 -0.185020 -0.052919 -1.693055 5 1 0 0.140766 -1.388685 -0.560373 6 6 0 -0.994721 0.246757 0.272042 7 8 0 -1.134935 1.649155 0.119024 8 1 0 -0.273796 2.031151 -0.092414 9 6 0 -2.342558 -0.379958 -0.021614 10 1 0 -2.640353 -0.144205 -1.043979 11 1 0 -2.303522 -1.462211 0.096294 12 1 0 -3.093952 0.019019 0.658635 13 6 0 2.417522 -0.396601 0.495361 14 1 0 2.282305 -0.066297 1.529062 15 1 0 2.283708 -1.474127 0.460048 16 1 0 3.424488 -0.121740 0.189139 17 1 0 -0.706995 0.019359 1.306073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215408 0.000000 3 C 2.359520 1.509146 0.000000 4 H 2.574487 2.126759 1.091194 0.000000 5 H 3.237717 2.158998 1.088223 1.781396 0.000000 6 C 3.054326 2.489585 1.538518 2.146398 2.157989 7 O 2.880602 2.903063 2.438537 2.661395 3.364143 8 H 2.063834 2.402194 2.435298 2.629311 3.476510 9 C 4.434461 3.839645 2.518014 2.748752 2.733987 10 H 4.577360 4.142741 2.760867 2.541317 3.085000 11 H 4.974091 4.156316 2.765421 3.110615 2.532027 12 H 5.122545 4.630758 3.464648 3.741324 3.732427 13 C 2.367102 1.504086 2.603694 3.417675 2.698596 14 H 2.794144 2.107859 3.113172 4.058313 3.271183 15 H 3.247316 2.169162 2.729000 3.570756 2.375028 16 H 2.573173 2.131476 3.447937 4.071355 3.598576 17 H 3.405387 2.709414 2.153833 3.045070 2.486948 6 7 8 9 10 6 C 0.000000 7 O 1.417672 0.000000 8 H 1.958730 0.965499 0.000000 9 C 1.515147 2.365466 3.177772 0.000000 10 H 2.143098 2.614383 3.352349 1.090638 0.000000 11 H 2.159727 3.323659 4.044623 1.089356 1.775054 12 H 2.146646 2.605046 3.544859 1.089273 1.769545 13 C 3.479537 4.116636 3.671872 4.788099 5.292955 14 H 3.523777 4.075354 3.682679 4.887979 5.555104 15 H 3.707409 4.643092 4.374130 4.778235 5.317628 16 H 4.435321 4.891760 4.288533 5.776669 6.188973 17 H 1.097141 2.061177 2.488119 2.144125 3.047519 11 12 13 14 15 11 H 0.000000 12 H 1.770607 0.000000 13 C 4.856237 5.529533 0.000000 14 H 5.003120 5.446931 1.093582 0.000000 15 H 4.601645 5.584634 1.086378 1.767705 0.000000 16 H 5.883501 6.536841 1.087797 1.761548 1.789895 17 H 2.491489 2.473204 3.254671 2.998829 3.448270 16 17 16 H 0.000000 17 H 4.282126 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7966482 1.6689825 1.4080541 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.4278355341 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.622577 1.486744 -0.698057 2 C 2 1.9255 1.100 1.414529 0.341557 -0.348087 3 C 3 1.9255 1.100 0.089957 -0.306999 -0.668098 4 H 4 1.4430 1.100 -0.185020 -0.052919 -1.693055 5 H 5 1.4430 1.100 0.140766 -1.388685 -0.560373 6 C 6 1.9255 1.100 -0.994721 0.246757 0.272042 7 O 7 1.7500 1.100 -1.134935 1.649155 0.119024 8 H 8 1.4430 1.100 -0.273796 2.031151 -0.092414 9 C 9 1.9255 1.100 -2.342558 -0.379958 -0.021614 10 H 10 1.4430 1.100 -2.640353 -0.144205 -1.043979 11 H 11 1.4430 1.100 -2.303522 -1.462211 0.096294 12 H 12 1.4430 1.100 -3.093952 0.019019 0.658635 13 C 13 1.9255 1.100 2.417522 -0.396601 0.495361 14 H 14 1.4430 1.100 2.282305 -0.066297 1.529062 15 H 15 1.4430 1.100 2.283708 -1.474127 0.460048 16 H 16 1.4430 1.100 3.424488 -0.121740 0.189139 17 H 17 1.4430 1.100 -0.706995 0.019359 1.306073 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.45D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000067 0.002050 -0.002305 Rot= 1.000000 0.000934 0.000165 0.000171 Ang= 0.11 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5258928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1310. Iteration 1 A*A^-1 deviation from orthogonality is 1.45D-15 for 1316 858. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1310. Iteration 1 A^-1*A deviation from orthogonality is 1.09D-15 for 320 255. Error on total polarization charges = 0.01155 SCF Done: E(RM062X) = -346.995458363 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11751386D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63364 -19.62502 -10.64416 -10.60117 -10.54687 Alpha occ. eigenvalues -- -10.54234 -10.52726 -1.18775 -1.14850 -0.89898 Alpha occ. eigenvalues -- -0.84944 -0.80214 -0.68961 -0.63262 -0.59930 Alpha occ. eigenvalues -- -0.56155 -0.55706 -0.52831 -0.50300 -0.48825 Alpha occ. eigenvalues -- -0.46441 -0.45480 -0.45148 -0.44081 -0.42665 Alpha occ. eigenvalues -- -0.40671 -0.35408 -0.33529 Alpha virt. eigenvalues -- 0.00162 0.01339 0.03233 0.03607 0.03702 Alpha virt. eigenvalues -- 0.05794 0.06400 0.07006 0.07642 0.08148 Alpha virt. eigenvalues -- 0.09691 0.10330 0.10633 0.12526 0.12886 Alpha virt. eigenvalues -- 0.13546 0.14122 0.14859 0.15506 0.16466 Alpha virt. eigenvalues -- 0.17274 0.17903 0.18787 0.18972 0.20298 Alpha virt. eigenvalues -- 0.21219 0.21777 0.22338 0.23796 0.24156 Alpha virt. eigenvalues -- 0.24879 0.25177 0.25585 0.25836 0.26364 Alpha virt. eigenvalues -- 0.26867 0.27249 0.28444 0.28584 0.28839 Alpha virt. eigenvalues -- 0.29758 0.30298 0.30681 0.30943 0.31324 Alpha virt. eigenvalues -- 0.31843 0.32543 0.32737 0.33433 0.33767 Alpha virt. eigenvalues -- 0.34648 0.34958 0.35336 0.36581 0.37149 Alpha virt. eigenvalues -- 0.37842 0.38202 0.39120 0.39544 0.39924 Alpha virt. eigenvalues -- 0.40789 0.41298 0.41966 0.42682 0.42962 Alpha virt. eigenvalues -- 0.43332 0.43609 0.44791 0.45382 0.45444 Alpha virt. eigenvalues -- 0.46387 0.47064 0.48043 0.48782 0.49078 Alpha virt. eigenvalues -- 0.50509 0.51054 0.51778 0.52990 0.53379 Alpha virt. eigenvalues -- 0.53519 0.55255 0.56210 0.56640 0.57044 Alpha virt. eigenvalues -- 0.57338 0.58411 0.59820 0.60002 0.61236 Alpha virt. eigenvalues -- 0.62276 0.62668 0.64182 0.64351 0.65697 Alpha virt. eigenvalues -- 0.66720 0.67776 0.68340 0.69128 0.70201 Alpha virt. eigenvalues -- 0.70615 0.71055 0.72039 0.72720 0.73132 Alpha virt. eigenvalues -- 0.73497 0.74225 0.75772 0.76371 0.76646 Alpha virt. eigenvalues -- 0.77744 0.78130 0.78772 0.80401 0.80934 Alpha virt. eigenvalues -- 0.81156 0.82482 0.82768 0.83433 0.85801 Alpha virt. eigenvalues -- 0.86993 0.87581 0.90708 0.91994 0.92154 Alpha virt. eigenvalues -- 0.94878 0.96691 0.97132 0.98018 0.99317 Alpha virt. eigenvalues -- 1.01640 1.03251 1.04596 1.05748 1.06919 Alpha virt. eigenvalues -- 1.08086 1.09656 1.12068 1.12923 1.13406 Alpha virt. eigenvalues -- 1.15028 1.16740 1.19214 1.20569 1.21829 Alpha virt. eigenvalues -- 1.22764 1.23414 1.24821 1.26271 1.27205 Alpha virt. eigenvalues -- 1.27597 1.28851 1.31960 1.32589 1.33823 Alpha virt. eigenvalues -- 1.33933 1.36464 1.37279 1.38839 1.39638 Alpha virt. eigenvalues -- 1.40543 1.42098 1.43997 1.44854 1.46557 Alpha virt. eigenvalues -- 1.48957 1.50027 1.51224 1.53327 1.54697 Alpha virt. eigenvalues -- 1.58539 1.58807 1.61633 1.62977 1.63651 Alpha virt. eigenvalues -- 1.64965 1.66128 1.66580 1.67231 1.67947 Alpha virt. eigenvalues -- 1.69416 1.70649 1.71981 1.73696 1.77360 Alpha virt. eigenvalues -- 1.78652 1.79601 1.84970 1.86997 1.89239 Alpha virt. eigenvalues -- 1.90099 1.93556 1.95152 1.97955 2.01529 Alpha virt. eigenvalues -- 2.02394 2.03437 2.08414 2.10140 2.13288 Alpha virt. eigenvalues -- 2.15132 2.17185 2.19757 2.23585 2.25369 Alpha virt. eigenvalues -- 2.28219 2.30748 2.34355 2.37874 2.39559 Alpha virt. eigenvalues -- 2.44516 2.47553 2.50397 2.53559 2.56471 Alpha virt. eigenvalues -- 2.59791 2.65406 2.67085 2.69488 2.72269 Alpha virt. eigenvalues -- 2.76972 2.77868 2.79382 2.80799 2.83559 Alpha virt. eigenvalues -- 2.85132 2.85719 2.86867 2.89136 2.89577 Alpha virt. eigenvalues -- 2.92393 2.94759 2.94949 2.96609 3.00391 Alpha virt. eigenvalues -- 3.01764 3.03342 3.04739 3.05719 3.06813 Alpha virt. eigenvalues -- 3.07990 3.08605 3.11481 3.12814 3.14802 Alpha virt. eigenvalues -- 3.15944 3.16193 3.16681 3.18966 3.22071 Alpha virt. eigenvalues -- 3.22263 3.23927 3.25508 3.26820 3.28081 Alpha virt. eigenvalues -- 3.28670 3.30936 3.34187 3.36431 3.37504 Alpha virt. eigenvalues -- 3.38344 3.39352 3.40395 3.42108 3.43152 Alpha virt. eigenvalues -- 3.44606 3.47346 3.48021 3.48672 3.49624 Alpha virt. eigenvalues -- 3.51803 3.54021 3.54321 3.55404 3.56218 Alpha virt. eigenvalues -- 3.57801 3.60310 3.61715 3.62867 3.66603 Alpha virt. eigenvalues -- 3.67511 3.69365 3.70491 3.73655 3.74792 Alpha virt. eigenvalues -- 3.76763 3.78744 3.82447 3.85294 3.86273 Alpha virt. eigenvalues -- 3.86841 3.89797 3.90853 3.92516 3.94513 Alpha virt. eigenvalues -- 3.96685 3.97863 4.00062 4.01054 4.02140 Alpha virt. eigenvalues -- 4.03422 4.04938 4.06291 4.07086 4.08581 Alpha virt. eigenvalues -- 4.10386 4.11033 4.12638 4.13954 4.14508 Alpha virt. eigenvalues -- 4.16586 4.19705 4.20260 4.22184 4.22746 Alpha virt. eigenvalues -- 4.24421 4.26141 4.27267 4.29252 4.31737 Alpha virt. eigenvalues -- 4.33695 4.35315 4.37472 4.40226 4.41397 Alpha virt. eigenvalues -- 4.45833 4.46636 4.48679 4.49737 4.53198 Alpha virt. eigenvalues -- 4.57779 4.59324 4.64635 4.66844 4.67581 Alpha virt. eigenvalues -- 4.68466 4.71161 4.72677 4.75904 4.77631 Alpha virt. eigenvalues -- 4.80049 4.81713 4.84967 4.86454 4.90682 Alpha virt. eigenvalues -- 4.93683 5.00135 5.00671 5.04044 5.07770 Alpha virt. eigenvalues -- 5.09094 5.12432 5.13254 5.15691 5.19456 Alpha virt. eigenvalues -- 5.21171 5.23451 5.23987 5.26993 5.28272 Alpha virt. eigenvalues -- 5.31465 5.33068 5.34436 5.35971 5.38031 Alpha virt. eigenvalues -- 5.39397 5.41981 5.43810 5.45305 5.49307 Alpha virt. eigenvalues -- 5.52790 5.60706 5.62461 5.63388 5.64635 Alpha virt. eigenvalues -- 5.65757 5.68293 5.71000 5.73085 5.75364 Alpha virt. eigenvalues -- 5.78889 5.81156 6.00204 6.18176 6.21223 Alpha virt. eigenvalues -- 6.41127 6.52246 6.56181 6.60403 6.68733 Alpha virt. eigenvalues -- 6.72116 6.76509 6.91019 6.92758 6.96980 Alpha virt. eigenvalues -- 7.13310 7.21608 7.28426 7.43848 7.63317 Alpha virt. eigenvalues -- 23.33977 23.43922 23.67861 23.82805 23.91530 Alpha virt. eigenvalues -- 44.51010 44.63234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.759537 -0.128345 0.002800 0.010190 -0.007395 0.046308 2 C -0.128345 5.833089 -0.419877 -0.023908 0.036279 0.144959 3 C 0.002800 -0.419877 6.930564 0.309510 0.328776 -0.233389 4 H 0.010190 -0.023908 0.309510 0.368081 -0.013803 -0.043794 5 H -0.007395 0.036279 0.328776 -0.013803 0.399768 0.024853 6 C 0.046308 0.144959 -0.233389 -0.043794 0.024853 5.718679 7 O -0.005821 0.014903 -0.032767 0.008384 -0.006043 -0.167970 8 H -0.010142 0.012985 0.004787 0.013223 0.000244 -0.022418 9 C 0.005471 -0.037180 0.069986 -0.045959 -0.013714 -0.163036 10 H 0.000053 0.001901 -0.016615 0.005624 -0.009393 -0.047316 11 H -0.000773 0.007364 -0.027806 -0.011951 0.003597 -0.025090 12 H 0.000193 -0.001255 0.002562 0.000352 -0.001836 -0.029484 13 C 0.023362 -0.144078 -0.108615 0.019768 -0.052796 -0.021319 14 H -0.004752 -0.041904 0.008232 -0.000411 -0.001576 -0.012267 15 H -0.004502 -0.037033 -0.003440 -0.001156 -0.011777 -0.000361 16 H -0.011896 -0.026098 0.000559 -0.001059 0.000297 -0.000334 17 H -0.000563 0.032932 -0.076783 0.007841 -0.011527 0.360649 7 8 9 10 11 12 1 O -0.005821 -0.010142 0.005471 0.000053 -0.000773 0.000193 2 C 0.014903 0.012985 -0.037180 0.001901 0.007364 -0.001255 3 C -0.032767 0.004787 0.069986 -0.016615 -0.027806 0.002562 4 H 0.008384 0.013223 -0.045959 0.005624 -0.011951 0.000352 5 H -0.006043 0.000244 -0.013714 -0.009393 0.003597 -0.001836 6 C -0.167970 -0.022418 -0.163036 -0.047316 -0.025090 -0.029484 7 O 8.755199 0.166720 0.035339 0.000213 -0.005209 -0.005212 8 H 0.166720 0.511458 -0.027124 -0.002361 -0.000360 0.003505 9 C 0.035339 -0.027124 6.328242 0.411569 0.401935 0.398122 10 H 0.000213 -0.002361 0.411569 0.317471 0.021741 0.024131 11 H -0.005209 -0.000360 0.401935 0.021741 0.320250 0.019673 12 H -0.005212 0.003505 0.398122 0.024131 0.019673 0.301061 13 C -0.004577 0.007361 -0.004970 0.000773 -0.000323 0.000037 14 H 0.001304 -0.000822 -0.000305 0.000037 0.000038 -0.000020 15 H 0.000112 -0.000378 0.000133 0.000040 0.000105 -0.000024 16 H -0.000335 -0.000074 0.000043 -0.000009 0.000022 -0.000011 17 H -0.113975 0.027132 -0.062534 -0.003249 -0.001443 -0.001479 13 14 15 16 17 1 O 0.023362 -0.004752 -0.004502 -0.011896 -0.000563 2 C -0.144078 -0.041904 -0.037033 -0.026098 0.032932 3 C -0.108615 0.008232 -0.003440 0.000559 -0.076783 4 H 0.019768 -0.000411 -0.001156 -0.001059 0.007841 5 H -0.052796 -0.001576 -0.011777 0.000297 -0.011527 6 C -0.021319 -0.012267 -0.000361 -0.000334 0.360649 7 O -0.004577 0.001304 0.000112 -0.000335 -0.113975 8 H 0.007361 -0.000822 -0.000378 -0.000074 0.027132 9 C -0.004970 -0.000305 0.000133 0.000043 -0.062534 10 H 0.000773 0.000037 0.000040 -0.000009 -0.003249 11 H -0.000323 0.000038 0.000105 0.000022 -0.001443 12 H 0.000037 -0.000020 -0.000024 -0.000011 -0.001479 13 C 6.097233 0.392781 0.416071 0.396091 0.000624 14 H 0.392781 0.363651 0.008908 0.016636 0.001803 15 H 0.416071 0.008908 0.354546 0.024350 -0.000450 16 H 0.396091 0.016636 0.024350 0.304209 -0.000155 17 H 0.000624 0.001803 -0.000450 -0.000155 0.477822 Mulliken charges: 1 1 O -0.673727 2 C 0.775266 3 C -0.738484 4 H 0.399068 5 H 0.336046 6 C 0.471329 7 O -0.640268 8 H 0.316264 9 C -1.296018 10 H 0.295390 11 H 0.298230 12 H 0.289688 13 C -1.017424 14 H 0.268666 15 H 0.254857 16 H 0.297763 17 H 0.363356 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.673727 2 C 0.775266 3 C -0.003370 6 C 0.834685 7 O -0.324004 9 C -0.412710 13 C -0.196139 Electronic spatial extent (au): = 936.6721 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0387 Y= -4.5777 Z= 1.0041 Tot= 4.8003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7291 YY= -49.6581 ZZ= -43.3481 XY= -0.9522 XZ= 2.6233 YZ= 1.6236 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1827 YY= -3.7464 ZZ= 2.5637 XY= -0.9522 XZ= 2.6233 YZ= 1.6236 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.7208 YYY= -50.9718 ZZZ= 12.6157 XYY= -4.1072 XXY= -29.0277 XXZ= 9.0818 XZZ= -5.0552 YZZ= -14.9084 YYZ= 6.2630 XYZ= 4.3176 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -790.4049 YYYY= -275.6605 ZZZZ= -122.2409 XXXY= -20.2228 XXXZ= 6.4178 YYYX= -9.4193 YYYZ= 16.9292 ZZZX= 8.1640 ZZZY= 16.7729 XXYY= -211.6240 XXZZ= -156.3385 YYZZ= -74.1029 XXYZ= 11.0067 YYXZ= 8.2956 ZZXY= -4.9087 N-N= 3.184278355341D+02 E-N=-1.447300022465D+03 KE= 3.453197396768D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.087 1.780 83.782 0.333 -4.332 74.417 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000106366 0.000002198 -0.000002578 2 6 0.000037622 0.000005706 0.000015120 3 6 0.000013880 0.000079469 0.000011185 4 1 0.000017438 0.000036731 0.000002003 5 1 -0.000040501 0.000082117 0.000055758 6 6 -0.000049401 0.000149712 -0.000030343 7 8 0.000196661 0.000152210 -0.000325561 8 1 -0.000403903 0.000083726 0.000146064 9 6 0.000030337 -0.000093981 0.000024967 10 1 0.000097275 -0.000377825 0.000113137 11 1 0.000156046 0.000097140 0.000343922 12 1 0.000006150 0.000023968 -0.000074563 13 6 0.000066974 -0.000137197 0.000138753 14 1 -0.000287577 -0.000623641 -0.000250317 15 1 0.000192396 0.000092887 -0.000462494 16 1 -0.000148945 0.000084138 0.000344097 17 1 0.000009182 0.000342641 -0.000049152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623641 RMS 0.000190740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 40 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09975 NET REACTION COORDINATE UP TO THIS POINT = 2.19700 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.626493 1.487143 -0.696801 2 6 0 1.416042 0.342063 -0.348249 3 6 0 0.090044 -0.303917 -0.667522 4 1 0 -0.184051 -0.051388 -1.693114 5 1 0 0.139082 -1.385491 -0.557948 6 6 0 -0.995015 0.252640 0.270276 7 8 0 -1.140413 1.653346 0.107557 8 1 0 -0.278180 2.038726 -0.091403 9 6 0 -2.340332 -0.381755 -0.017996 10 1 0 -2.637760 -0.159352 -1.043454 11 1 0 -2.296697 -1.462409 0.112281 12 1 0 -3.094288 0.021594 0.656753 13 6 0 2.417075 -0.401270 0.492805 14 1 0 2.267161 -0.090678 1.530828 15 1 0 2.291417 -1.479178 0.438024 16 1 0 3.425118 -0.113612 0.202321 17 1 0 -0.705694 0.033539 1.305641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215314 0.000000 3 C 2.359964 1.509137 0.000000 4 H 2.576391 2.126914 1.091209 0.000000 5 H 3.237854 2.158481 1.088216 1.781249 0.000000 6 C 3.054758 2.490736 1.538367 2.145925 2.157685 7 O 2.886240 2.909069 2.438370 2.657660 3.363708 8 H 2.073290 2.411436 2.440384 2.634940 3.480953 9 C 4.437258 3.839704 2.516878 2.750402 2.728833 10 H 4.584209 4.143433 2.757379 2.540551 3.074083 11 H 4.974525 4.153629 2.765272 3.116681 2.527478 12 H 5.125009 4.632041 3.464049 3.741213 3.729621 13 C 2.367760 1.503989 2.602097 3.415629 2.694814 14 H 2.803981 2.107747 3.101298 4.050159 3.250884 15 H 3.244845 2.168277 2.729380 3.564868 2.373454 16 H 2.570192 2.132405 3.451892 4.077088 3.604680 17 H 3.400271 2.707823 2.154170 3.044972 2.490032 6 7 8 9 10 6 C 0.000000 7 O 1.417602 0.000000 8 H 1.958257 0.965167 0.000000 9 C 1.515069 2.365842 3.180658 0.000000 10 H 2.143416 2.617775 3.362374 1.090638 0.000000 11 H 2.158872 3.323394 4.046461 1.089353 1.774825 12 H 2.147020 2.604200 3.543871 1.089232 1.769707 13 C 3.481304 4.126207 3.682293 4.784791 5.288664 14 H 3.514066 4.083979 3.693882 4.869556 5.539846 15 H 3.718598 4.658259 4.388482 4.781777 5.313521 16 H 4.435802 4.896447 4.293396 5.775885 6.189712 17 H 1.097130 2.061107 2.480983 2.143951 3.047677 11 12 13 14 15 11 H 0.000000 12 H 1.770556 0.000000 13 C 4.846696 5.529993 0.000000 14 H 4.972195 5.433393 1.093816 0.000000 15 H 4.599694 5.595175 1.086589 1.767128 0.000000 16 H 5.879330 6.536623 1.087786 1.762476 1.790420 17 H 2.488626 2.475193 3.255987 2.983959 3.467528 16 17 16 H 0.000000 17 H 4.278151 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7910904 1.6690841 1.4057610 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.3574692396 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.626493 1.487143 -0.696801 2 C 2 1.9255 1.100 1.416042 0.342063 -0.348249 3 C 3 1.9255 1.100 0.090044 -0.303917 -0.667522 4 H 4 1.4430 1.100 -0.184051 -0.051388 -1.693114 5 H 5 1.4430 1.100 0.139082 -1.385491 -0.557948 6 C 6 1.9255 1.100 -0.995015 0.252640 0.270276 7 O 7 1.7500 1.100 -1.140413 1.653346 0.107557 8 H 8 1.4430 1.100 -0.278180 2.038726 -0.091403 9 C 9 1.9255 1.100 -2.340332 -0.381755 -0.017996 10 H 10 1.4430 1.100 -2.637760 -0.159352 -1.043454 11 H 11 1.4430 1.100 -2.296697 -1.462409 0.112281 12 H 12 1.4430 1.100 -3.094288 0.021594 0.656753 13 C 13 1.9255 1.100 2.417075 -0.401270 0.492805 14 H 14 1.4430 1.100 2.267161 -0.090678 1.530828 15 H 15 1.4430 1.100 2.291417 -1.479178 0.438024 16 H 16 1.4430 1.100 3.425118 -0.113612 0.202321 17 H 17 1.4430 1.100 -0.705694 0.033539 1.305641 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.42D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000134 0.001925 -0.001596 Rot= 1.000000 0.000723 0.000197 0.000163 Ang= 0.09 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5298723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1313. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 733 455. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1313. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 1109 781. Error on total polarization charges = 0.01157 SCF Done: E(RM062X) = -346.995571771 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11515905D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63353 -19.62517 -10.64399 -10.60113 -10.54669 Alpha occ. eigenvalues -- -10.54232 -10.52730 -1.18754 -1.14868 -0.89905 Alpha occ. eigenvalues -- -0.84949 -0.80197 -0.68956 -0.63244 -0.59967 Alpha occ. eigenvalues -- -0.56125 -0.55700 -0.52829 -0.50280 -0.48835 Alpha occ. eigenvalues -- -0.46419 -0.45469 -0.45160 -0.44102 -0.42653 Alpha occ. eigenvalues -- -0.40680 -0.35420 -0.33510 Alpha virt. eigenvalues -- 0.00192 0.01335 0.03233 0.03613 0.03697 Alpha virt. eigenvalues -- 0.05789 0.06395 0.07005 0.07648 0.08159 Alpha virt. eigenvalues -- 0.09671 0.10329 0.10628 0.12536 0.12870 Alpha virt. eigenvalues -- 0.13545 0.14158 0.14846 0.15487 0.16476 Alpha virt. eigenvalues -- 0.17286 0.17922 0.18778 0.18976 0.20257 Alpha virt. eigenvalues -- 0.21227 0.21764 0.22318 0.23805 0.24163 Alpha virt. eigenvalues -- 0.24891 0.25179 0.25563 0.25828 0.26392 Alpha virt. eigenvalues -- 0.26882 0.27284 0.28416 0.28562 0.28813 Alpha virt. eigenvalues -- 0.29790 0.30266 0.30735 0.30949 0.31334 Alpha virt. eigenvalues -- 0.31860 0.32518 0.32701 0.33396 0.33850 Alpha virt. eigenvalues -- 0.34703 0.34984 0.35268 0.36606 0.37171 Alpha virt. eigenvalues -- 0.37847 0.38217 0.39076 0.39556 0.39948 Alpha virt. eigenvalues -- 0.40791 0.41323 0.41913 0.42695 0.42966 Alpha virt. eigenvalues -- 0.43349 0.43665 0.44856 0.45357 0.45451 Alpha virt. eigenvalues -- 0.46433 0.47025 0.48021 0.48732 0.49104 Alpha virt. eigenvalues -- 0.50499 0.51019 0.51776 0.53115 0.53326 Alpha virt. eigenvalues -- 0.53544 0.55278 0.56257 0.56589 0.57011 Alpha virt. eigenvalues -- 0.57327 0.58472 0.59841 0.60093 0.61190 Alpha virt. eigenvalues -- 0.62218 0.62706 0.64183 0.64345 0.65695 Alpha virt. eigenvalues -- 0.66750 0.67817 0.68343 0.69091 0.70245 Alpha virt. eigenvalues -- 0.70550 0.71054 0.71964 0.72698 0.73171 Alpha virt. eigenvalues -- 0.73541 0.74215 0.75725 0.76308 0.76624 Alpha virt. eigenvalues -- 0.77855 0.78119 0.78712 0.80435 0.80928 Alpha virt. eigenvalues -- 0.81081 0.82430 0.82816 0.83395 0.85578 Alpha virt. eigenvalues -- 0.87037 0.87603 0.90770 0.92016 0.92125 Alpha virt. eigenvalues -- 0.94784 0.96704 0.97156 0.97969 0.99349 Alpha virt. eigenvalues -- 1.01798 1.03211 1.04708 1.05764 1.06888 Alpha virt. eigenvalues -- 1.08133 1.09773 1.11943 1.12889 1.13347 Alpha virt. eigenvalues -- 1.15062 1.16682 1.19369 1.20550 1.21899 Alpha virt. eigenvalues -- 1.22812 1.23374 1.24782 1.26316 1.27148 Alpha virt. eigenvalues -- 1.27703 1.28975 1.31839 1.32514 1.33808 Alpha virt. eigenvalues -- 1.33958 1.36533 1.37348 1.38696 1.39590 Alpha virt. eigenvalues -- 1.40521 1.41902 1.44070 1.44977 1.46497 Alpha virt. eigenvalues -- 1.48844 1.49985 1.51277 1.53263 1.54594 Alpha virt. eigenvalues -- 1.58662 1.58870 1.61620 1.62899 1.63651 Alpha virt. eigenvalues -- 1.65064 1.66038 1.66555 1.67090 1.67903 Alpha virt. eigenvalues -- 1.69440 1.70747 1.72123 1.73634 1.77378 Alpha virt. eigenvalues -- 1.78633 1.79609 1.84913 1.86976 1.89291 Alpha virt. eigenvalues -- 1.90045 1.93495 1.95123 1.97789 2.01561 Alpha virt. eigenvalues -- 2.02345 2.03488 2.08498 2.10171 2.13287 Alpha virt. eigenvalues -- 2.15101 2.17275 2.19828 2.23487 2.25237 Alpha virt. eigenvalues -- 2.28213 2.30774 2.34303 2.37700 2.39655 Alpha virt. eigenvalues -- 2.44360 2.47701 2.50316 2.53712 2.56435 Alpha virt. eigenvalues -- 2.59687 2.65336 2.67086 2.69605 2.72231 Alpha virt. eigenvalues -- 2.76927 2.77702 2.79547 2.80820 2.83437 Alpha virt. eigenvalues -- 2.85078 2.85851 2.86902 2.89149 2.89766 Alpha virt. eigenvalues -- 2.92578 2.94822 2.94958 2.96588 3.00353 Alpha virt. eigenvalues -- 3.01715 3.03352 3.04653 3.05694 3.06758 Alpha virt. eigenvalues -- 3.07946 3.08758 3.11503 3.12746 3.14914 Alpha virt. eigenvalues -- 3.16017 3.16249 3.16694 3.19083 3.22038 Alpha virt. eigenvalues -- 3.22329 3.23987 3.25419 3.26786 3.28103 Alpha virt. eigenvalues -- 3.28536 3.30985 3.34291 3.36496 3.37494 Alpha virt. eigenvalues -- 3.38271 3.39364 3.40372 3.42204 3.43084 Alpha virt. eigenvalues -- 3.44603 3.47323 3.48013 3.48691 3.49591 Alpha virt. eigenvalues -- 3.51744 3.53980 3.54391 3.55424 3.56308 Alpha virt. eigenvalues -- 3.57818 3.60253 3.61580 3.62964 3.66513 Alpha virt. eigenvalues -- 3.67501 3.69156 3.70514 3.73580 3.74654 Alpha virt. eigenvalues -- 3.76744 3.78939 3.82323 3.85324 3.86328 Alpha virt. eigenvalues -- 3.86886 3.89873 3.90725 3.92479 3.94526 Alpha virt. eigenvalues -- 3.96703 3.97810 4.00090 4.01022 4.02260 Alpha virt. eigenvalues -- 4.03475 4.04771 4.06203 4.07210 4.08535 Alpha virt. eigenvalues -- 4.10371 4.11136 4.12587 4.13977 4.14525 Alpha virt. eigenvalues -- 4.16523 4.19686 4.20292 4.22483 4.23035 Alpha virt. eigenvalues -- 4.24434 4.26112 4.27065 4.29245 4.31678 Alpha virt. eigenvalues -- 4.33822 4.35230 4.37525 4.40288 4.41539 Alpha virt. eigenvalues -- 4.45689 4.46497 4.48652 4.49781 4.53141 Alpha virt. eigenvalues -- 4.57763 4.59380 4.64679 4.66752 4.67589 Alpha virt. eigenvalues -- 4.68545 4.71394 4.72844 4.75951 4.77437 Alpha virt. eigenvalues -- 4.80036 4.81728 4.84913 4.86422 4.90726 Alpha virt. eigenvalues -- 4.93667 5.00204 5.00538 5.03903 5.07650 Alpha virt. eigenvalues -- 5.09122 5.12531 5.13233 5.15607 5.19433 Alpha virt. eigenvalues -- 5.21098 5.23478 5.24219 5.27095 5.28251 Alpha virt. eigenvalues -- 5.31327 5.33027 5.34477 5.35908 5.37918 Alpha virt. eigenvalues -- 5.39518 5.41973 5.43675 5.45387 5.49437 Alpha virt. eigenvalues -- 5.52893 5.60735 5.62429 5.63357 5.64648 Alpha virt. eigenvalues -- 5.65726 5.68210 5.71008 5.73111 5.75474 Alpha virt. eigenvalues -- 5.78958 5.81251 6.00255 6.18274 6.21136 Alpha virt. eigenvalues -- 6.41157 6.52316 6.56362 6.60599 6.68663 Alpha virt. eigenvalues -- 6.72170 6.76199 6.90953 6.92687 6.96958 Alpha virt. eigenvalues -- 7.13300 7.21560 7.28339 7.43868 7.63334 Alpha virt. eigenvalues -- 23.34082 23.43715 23.67875 23.82834 23.91541 Alpha virt. eigenvalues -- 44.51115 44.63171 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.757845 -0.126977 0.000706 0.010010 -0.007250 0.046484 2 C -0.126977 5.831712 -0.410602 -0.025075 0.037210 0.145032 3 C 0.000706 -0.410602 6.926590 0.308283 0.329722 -0.237648 4 H 0.010010 -0.025075 0.308283 0.370774 -0.013754 -0.044742 5 H -0.007250 0.037210 0.329722 -0.013754 0.401916 0.023311 6 C 0.046484 0.145032 -0.237648 -0.044742 0.023311 5.726732 7 O -0.005850 0.014963 -0.034978 0.009147 -0.006037 -0.166941 8 H -0.009564 0.012000 0.005153 0.013785 0.000223 -0.022094 9 C 0.005383 -0.036002 0.070389 -0.046203 -0.013625 -0.164431 10 H 0.000046 0.001784 -0.016752 0.005606 -0.009524 -0.046668 11 H -0.000742 0.007183 -0.027850 -0.012095 0.003528 -0.025415 12 H 0.000192 -0.001279 0.002585 0.000380 -0.001776 -0.029749 13 C 0.024931 -0.150873 -0.110694 0.020321 -0.054196 -0.019274 14 H -0.004586 -0.042137 0.008901 -0.000435 -0.001557 -0.012997 15 H -0.004804 -0.036651 -0.002789 -0.001202 -0.011771 -0.000198 16 H -0.012297 -0.025211 0.000504 -0.001034 0.000232 -0.000336 17 H -0.000411 0.031959 -0.075718 0.007540 -0.011444 0.358167 7 8 9 10 11 12 1 O -0.005850 -0.009564 0.005383 0.000046 -0.000742 0.000192 2 C 0.014963 0.012000 -0.036002 0.001784 0.007183 -0.001279 3 C -0.034978 0.005153 0.070389 -0.016752 -0.027850 0.002585 4 H 0.009147 0.013785 -0.046203 0.005606 -0.012095 0.000380 5 H -0.006037 0.000223 -0.013625 -0.009524 0.003528 -0.001776 6 C -0.166941 -0.022094 -0.164431 -0.046668 -0.025415 -0.029749 7 O 8.755061 0.167616 0.035505 -0.000597 -0.005002 -0.005310 8 H 0.167616 0.510100 -0.026300 -0.002445 -0.000407 0.003495 9 C 0.035505 -0.026300 6.325915 0.411474 0.402567 0.398536 10 H -0.000597 -0.002445 0.411474 0.317318 0.021833 0.024153 11 H -0.005002 -0.000407 0.402567 0.021833 0.320364 0.019518 12 H -0.005310 0.003495 0.398536 0.024153 0.019518 0.300888 13 C -0.004713 0.007361 -0.004918 0.000758 -0.000323 0.000028 14 H 0.001251 -0.000852 -0.000315 0.000041 0.000042 -0.000026 15 H 0.000123 -0.000371 0.000157 0.000043 0.000091 -0.000019 16 H -0.000364 -0.000056 0.000040 -0.000009 0.000022 -0.000011 17 H -0.114185 0.027087 -0.060857 -0.002934 -0.001806 -0.001723 13 14 15 16 17 1 O 0.024931 -0.004586 -0.004804 -0.012297 -0.000411 2 C -0.150873 -0.042137 -0.036651 -0.025211 0.031959 3 C -0.110694 0.008901 -0.002789 0.000504 -0.075718 4 H 0.020321 -0.000435 -0.001202 -0.001034 0.007540 5 H -0.054196 -0.001557 -0.011771 0.000232 -0.011444 6 C -0.019274 -0.012997 -0.000198 -0.000336 0.358167 7 O -0.004713 0.001251 0.000123 -0.000364 -0.114185 8 H 0.007361 -0.000852 -0.000371 -0.000056 0.027087 9 C -0.004918 -0.000315 0.000157 0.000040 -0.060857 10 H 0.000758 0.000041 0.000043 -0.000009 -0.002934 11 H -0.000323 0.000042 0.000091 0.000022 -0.001806 12 H 0.000028 -0.000026 -0.000019 -0.000011 -0.001723 13 C 6.103540 0.391705 0.416121 0.396235 -0.000020 14 H 0.391705 0.365185 0.008899 0.016118 0.001867 15 H 0.416121 0.008899 0.354405 0.023968 -0.000520 16 H 0.396235 0.016118 0.023968 0.305957 -0.000151 17 H -0.000020 0.001867 -0.000520 -0.000151 0.478028 Mulliken charges: 1 1 O -0.673116 2 C 0.772965 3 C -0.735801 4 H 0.398696 5 H 0.334794 6 C 0.470767 7 O -0.639687 8 H 0.315271 9 C -1.297314 10 H 0.295873 11 H 0.298492 12 H 0.290118 13 C -1.015988 14 H 0.268896 15 H 0.254519 16 H 0.296393 17 H 0.365122 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.673116 2 C 0.772965 3 C -0.002311 6 C 0.835890 7 O -0.324417 9 C -0.412831 13 C -0.196179 Electronic spatial extent (au): = 937.4711 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0301 Y= -4.5720 Z= 1.0359 Tot= 4.7997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8124 YY= -49.6354 ZZ= -43.3396 XY= -0.9602 XZ= 2.5922 YZ= 1.6805 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1167 YY= -3.7063 ZZ= 2.5895 XY= -0.9602 XZ= 2.5922 YZ= 1.6805 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.8673 YYY= -50.9782 ZZZ= 12.7822 XYY= -4.0734 XXY= -29.1859 XXZ= 9.1832 XZZ= -5.0858 YZZ= -14.9487 YYZ= 6.4100 XYZ= 4.2458 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -791.1689 YYYY= -276.2756 ZZZZ= -121.8420 XXXY= -19.7684 XXXZ= 6.6906 YYYX= -9.0249 YYYZ= 17.4758 ZZZX= 8.2853 ZZZY= 17.1300 XXYY= -211.9969 XXZZ= -156.4741 YYZZ= -74.1970 XXYZ= 11.2093 YYXZ= 8.1466 ZZXY= -4.7949 N-N= 3.183574692396D+02 E-N=-1.447160019298D+03 KE= 3.453198911059D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.063 1.793 83.809 0.349 -4.345 74.423 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000060921 0.000041326 0.000034630 2 6 0.000017113 -0.000016580 0.000031338 3 6 0.000005225 0.000052364 0.000011380 4 1 0.000019377 0.000020049 0.000001378 5 1 -0.000036623 0.000053655 0.000045026 6 6 -0.000020060 0.000121867 -0.000027597 7 8 -0.000032820 0.000044773 -0.000248148 8 1 -0.000125247 0.000131791 -0.000003306 9 6 0.000018498 -0.000065242 0.000030840 10 1 0.000076898 -0.000322875 0.000119020 11 1 0.000120986 0.000105429 0.000321192 12 1 0.000011122 0.000046919 -0.000052452 13 6 0.000119012 -0.000144715 0.000193258 14 1 -0.000270037 -0.000652921 -0.000336726 15 1 0.000242560 0.000192617 -0.000451196 16 1 -0.000225785 0.000096403 0.000377089 17 1 0.000018861 0.000295139 -0.000045726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000652921 RMS 0.000181081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 40 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09973 NET REACTION COORDINATE UP TO THIS POINT = 2.29673 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.628815 1.488019 -0.693961 2 6 0 1.417131 0.342450 -0.347897 3 6 0 0.090167 -0.301660 -0.666935 4 1 0 -0.182922 -0.050645 -1.693193 5 1 0 0.137636 -1.383132 -0.555632 6 6 0 -0.995183 0.257943 0.268507 7 8 0 -1.144831 1.657010 0.096320 8 1 0 -0.281675 2.044844 -0.093307 9 6 0 -2.338499 -0.382963 -0.014179 10 1 0 -2.635751 -0.172958 -1.042267 11 1 0 -2.291245 -1.461959 0.127803 12 1 0 -3.094344 0.025017 0.655602 13 6 0 2.416893 -0.405510 0.490283 14 1 0 2.251631 -0.115982 1.532263 15 1 0 2.301055 -1.483465 0.415180 16 1 0 3.425388 -0.103732 0.216341 17 1 0 -0.704266 0.046724 1.305070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215277 0.000000 3 C 2.360322 1.509138 0.000000 4 H 2.578437 2.127090 1.091233 0.000000 5 H 3.238249 2.158216 1.088221 1.781102 0.000000 6 C 3.053653 2.491255 1.538243 2.145521 2.157687 7 O 2.888981 2.913597 2.438066 2.653999 3.363366 8 H 2.078656 2.418450 2.444053 2.638268 3.484334 9 C 4.438722 3.839576 2.516171 2.752460 2.724840 10 H 4.589845 4.144110 2.754644 2.540676 3.064802 11 H 4.974388 4.151414 2.765688 3.122957 2.524433 12 H 5.125419 4.632621 3.463658 3.741516 3.727689 13 C 2.368323 1.503833 2.600691 3.413581 2.691597 14 H 2.813679 2.107499 3.089155 4.041643 3.230163 15 H 3.242193 2.167389 2.730507 3.559263 2.373379 16 H 2.567098 2.133199 3.455872 4.082773 3.611387 17 H 3.393630 2.705565 2.154368 3.044809 2.493091 6 7 8 9 10 6 C 0.000000 7 O 1.417545 0.000000 8 H 1.957809 0.965096 0.000000 9 C 1.514981 2.366124 3.182928 0.000000 10 H 2.143657 2.620688 3.370584 1.090608 0.000000 11 H 2.158156 3.323136 4.047830 1.089323 1.774619 12 H 2.147224 2.603229 3.542834 1.089199 1.769819 13 C 3.483047 4.134619 3.691488 4.782127 5.285073 14 H 3.504098 4.091624 3.705305 4.850985 5.524305 15 H 3.730845 4.673156 4.402047 4.787579 5.311651 16 H 4.435648 4.899134 4.295878 5.775249 6.190823 17 H 1.097137 2.061115 2.475182 2.143773 3.047766 11 12 13 14 15 11 H 0.000000 12 H 1.770490 0.000000 13 C 4.838806 5.530499 0.000000 14 H 4.941851 5.419213 1.094011 0.000000 15 H 4.601334 5.607464 1.086759 1.766444 0.000000 16 H 5.876437 6.535780 1.087739 1.763378 1.790900 17 H 2.486078 2.476843 3.257304 2.969078 3.487885 16 17 16 H 0.000000 17 H 4.273407 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7871617 1.6697437 1.4038983 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.3175431976 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.628815 1.488019 -0.693961 2 C 2 1.9255 1.100 1.417131 0.342450 -0.347897 3 C 3 1.9255 1.100 0.090167 -0.301660 -0.666935 4 H 4 1.4430 1.100 -0.182922 -0.050645 -1.693193 5 H 5 1.4430 1.100 0.137636 -1.383132 -0.555632 6 C 6 1.9255 1.100 -0.995183 0.257943 0.268507 7 O 7 1.7500 1.100 -1.144831 1.657010 0.096320 8 H 8 1.4430 1.100 -0.281675 2.044844 -0.093307 9 C 9 1.9255 1.100 -2.338499 -0.382963 -0.014179 10 H 10 1.4430 1.100 -2.635751 -0.172958 -1.042267 11 H 11 1.4430 1.100 -2.291245 -1.461959 0.127803 12 H 12 1.4430 1.100 -3.094344 0.025017 0.655602 13 C 13 1.9255 1.100 2.416893 -0.405510 0.490283 14 H 14 1.4430 1.100 2.251631 -0.115982 1.532263 15 H 15 1.4430 1.100 2.301055 -1.483465 0.415180 16 H 16 1.4430 1.100 3.425388 -0.103732 0.216341 17 H 17 1.4430 1.100 -0.704266 0.046724 1.305070 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.38D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000293 0.001781 -0.001179 Rot= 1.000000 0.000620 0.000212 0.000133 Ang= 0.08 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5290752. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1299. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1299 1002. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 1189 637. Error on total polarization charges = 0.01158 SCF Done: E(RM062X) = -346.995681393 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11227573D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63347 -19.62524 -10.64387 -10.60108 -10.54656 Alpha occ. eigenvalues -- -10.54232 -10.52730 -1.18740 -1.14875 -0.89910 Alpha occ. eigenvalues -- -0.84954 -0.80184 -0.68947 -0.63232 -0.59995 Alpha occ. eigenvalues -- -0.56100 -0.55696 -0.52825 -0.50263 -0.48844 Alpha occ. eigenvalues -- -0.46401 -0.45462 -0.45171 -0.44118 -0.42642 Alpha occ. eigenvalues -- -0.40689 -0.35425 -0.33496 Alpha virt. eigenvalues -- 0.00219 0.01333 0.03234 0.03620 0.03693 Alpha virt. eigenvalues -- 0.05785 0.06389 0.07005 0.07653 0.08173 Alpha virt. eigenvalues -- 0.09651 0.10329 0.10622 0.12548 0.12855 Alpha virt. eigenvalues -- 0.13545 0.14192 0.14831 0.15472 0.16483 Alpha virt. eigenvalues -- 0.17302 0.17945 0.18761 0.18993 0.20220 Alpha virt. eigenvalues -- 0.21233 0.21748 0.22296 0.23813 0.24166 Alpha virt. eigenvalues -- 0.24896 0.25187 0.25547 0.25824 0.26424 Alpha virt. eigenvalues -- 0.26904 0.27320 0.28386 0.28547 0.28792 Alpha virt. eigenvalues -- 0.29817 0.30231 0.30797 0.30950 0.31340 Alpha virt. eigenvalues -- 0.31878 0.32489 0.32664 0.33354 0.33933 Alpha virt. eigenvalues -- 0.34747 0.35018 0.35204 0.36635 0.37191 Alpha virt. eigenvalues -- 0.37856 0.38224 0.39037 0.39561 0.39978 Alpha virt. eigenvalues -- 0.40785 0.41352 0.41859 0.42710 0.42936 Alpha virt. eigenvalues -- 0.43400 0.43715 0.44896 0.45328 0.45488 Alpha virt. eigenvalues -- 0.46490 0.46993 0.48002 0.48685 0.49144 Alpha virt. eigenvalues -- 0.50476 0.50980 0.51760 0.53158 0.53336 Alpha virt. eigenvalues -- 0.53576 0.55286 0.56285 0.56521 0.56978 Alpha virt. eigenvalues -- 0.57355 0.58523 0.59798 0.60239 0.61155 Alpha virt. eigenvalues -- 0.62153 0.62749 0.64187 0.64344 0.65688 Alpha virt. eigenvalues -- 0.66776 0.67848 0.68352 0.69061 0.70277 Alpha virt. eigenvalues -- 0.70496 0.71054 0.71878 0.72681 0.73218 Alpha virt. eigenvalues -- 0.73583 0.74215 0.75676 0.76250 0.76593 Alpha virt. eigenvalues -- 0.77977 0.78117 0.78666 0.80473 0.80867 Alpha virt. eigenvalues -- 0.81058 0.82382 0.82875 0.83386 0.85361 Alpha virt. eigenvalues -- 0.87080 0.87628 0.90836 0.91978 0.92127 Alpha virt. eigenvalues -- 0.94665 0.96639 0.97242 0.97917 0.99359 Alpha virt. eigenvalues -- 1.01970 1.03166 1.04787 1.05792 1.06837 Alpha virt. eigenvalues -- 1.08212 1.09888 1.11855 1.12868 1.13341 Alpha virt. eigenvalues -- 1.15102 1.16628 1.19512 1.20512 1.21977 Alpha virt. eigenvalues -- 1.22873 1.23334 1.24766 1.26356 1.27090 Alpha virt. eigenvalues -- 1.27812 1.29123 1.31692 1.32456 1.33746 Alpha virt. eigenvalues -- 1.34057 1.36582 1.37436 1.38579 1.39536 Alpha virt. eigenvalues -- 1.40491 1.41712 1.44163 1.45054 1.46459 Alpha virt. eigenvalues -- 1.48738 1.49960 1.51323 1.53199 1.54502 Alpha virt. eigenvalues -- 1.58763 1.58902 1.61583 1.62833 1.63627 Alpha virt. eigenvalues -- 1.65162 1.65941 1.66543 1.66957 1.67868 Alpha virt. eigenvalues -- 1.69462 1.70842 1.72276 1.73581 1.77377 Alpha virt. eigenvalues -- 1.78617 1.79601 1.84862 1.86965 1.89330 Alpha virt. eigenvalues -- 1.90018 1.93427 1.95122 1.97646 2.01556 Alpha virt. eigenvalues -- 2.02290 2.03571 2.08598 2.10200 2.13271 Alpha virt. eigenvalues -- 2.15089 2.17332 2.19900 2.23431 2.25130 Alpha virt. eigenvalues -- 2.28232 2.30788 2.34281 2.37547 2.39741 Alpha virt. eigenvalues -- 2.44200 2.47841 2.50192 2.53880 2.56389 Alpha virt. eigenvalues -- 2.59629 2.65282 2.67084 2.69717 2.72216 Alpha virt. eigenvalues -- 2.76877 2.77495 2.79625 2.80942 2.83319 Alpha virt. eigenvalues -- 2.84987 2.85985 2.86964 2.89167 2.89955 Alpha virt. eigenvalues -- 2.92742 2.94885 2.94961 2.96579 3.00295 Alpha virt. eigenvalues -- 3.01640 3.03369 3.04587 3.05664 3.06737 Alpha virt. eigenvalues -- 3.07915 3.08883 3.11555 3.12702 3.15006 Alpha virt. eigenvalues -- 3.16022 3.16240 3.16818 3.19209 3.21992 Alpha virt. eigenvalues -- 3.22372 3.24043 3.25339 3.26753 3.28119 Alpha virt. eigenvalues -- 3.28428 3.31051 3.34393 3.36535 3.37498 Alpha virt. eigenvalues -- 3.38216 3.39371 3.40377 3.42278 3.43049 Alpha virt. eigenvalues -- 3.44603 3.47305 3.48012 3.48701 3.49572 Alpha virt. eigenvalues -- 3.51696 3.53941 3.54466 3.55454 3.56390 Alpha virt. eigenvalues -- 3.57861 3.60203 3.61470 3.63045 3.66419 Alpha virt. eigenvalues -- 3.67471 3.68998 3.70566 3.73509 3.74566 Alpha virt. eigenvalues -- 3.76726 3.79134 3.82213 3.85337 3.86358 Alpha virt. eigenvalues -- 3.86920 3.89966 3.90598 3.92457 3.94539 Alpha virt. eigenvalues -- 3.96704 3.97795 4.00100 4.01001 4.02355 Alpha virt. eigenvalues -- 4.03492 4.04612 4.06096 4.07369 4.08485 Alpha virt. eigenvalues -- 4.10315 4.11268 4.12531 4.13981 4.14543 Alpha virt. eigenvalues -- 4.16476 4.19648 4.20312 4.22703 4.23297 Alpha virt. eigenvalues -- 4.24442 4.26067 4.26918 4.29265 4.31614 Alpha virt. eigenvalues -- 4.33916 4.35174 4.37634 4.40337 4.41641 Alpha virt. eigenvalues -- 4.45483 4.46426 4.48642 4.49811 4.53096 Alpha virt. eigenvalues -- 4.57741 4.59410 4.64710 4.66676 4.67604 Alpha virt. eigenvalues -- 4.68631 4.71593 4.73024 4.75978 4.77270 Alpha virt. eigenvalues -- 4.80040 4.81749 4.84863 4.86401 4.90756 Alpha virt. eigenvalues -- 4.93636 5.00220 5.00492 5.03775 5.07579 Alpha virt. eigenvalues -- 5.09139 5.12598 5.13196 5.15564 5.19422 Alpha virt. eigenvalues -- 5.21025 5.23509 5.24423 5.27192 5.28205 Alpha virt. eigenvalues -- 5.31225 5.33034 5.34525 5.35869 5.37812 Alpha virt. eigenvalues -- 5.39626 5.41984 5.43533 5.45497 5.49559 Alpha virt. eigenvalues -- 5.53011 5.60740 5.62382 5.63346 5.64656 Alpha virt. eigenvalues -- 5.65718 5.68115 5.71024 5.73135 5.75544 Alpha virt. eigenvalues -- 5.79032 5.81339 6.00288 6.18356 6.21060 Alpha virt. eigenvalues -- 6.41176 6.52313 6.56489 6.60728 6.68606 Alpha virt. eigenvalues -- 6.72209 6.76011 6.90908 6.92647 6.96952 Alpha virt. eigenvalues -- 7.13312 7.21514 7.28262 7.43869 7.63315 Alpha virt. eigenvalues -- 23.34178 23.43547 23.67872 23.82909 23.91561 Alpha virt. eigenvalues -- 44.51227 44.63120 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.757731 -0.126952 -0.000895 0.009730 -0.007181 0.047128 2 C -0.126952 5.830728 -0.401954 -0.025673 0.038089 0.144543 3 C -0.000895 -0.401954 6.924675 0.306516 0.330333 -0.241173 4 H 0.009730 -0.025673 0.306516 0.373307 -0.013610 -0.045501 5 H -0.007181 0.038089 0.330333 -0.013610 0.403981 0.021774 6 C 0.047128 0.144543 -0.241173 -0.045501 0.021774 5.733281 7 O -0.005723 0.014910 -0.037006 0.009799 -0.006058 -0.165867 8 H -0.009580 0.011414 0.005328 0.014343 0.000201 -0.021959 9 C 0.005321 -0.035167 0.070686 -0.046296 -0.013619 -0.165169 10 H 0.000039 0.001674 -0.016821 0.005550 -0.009599 -0.046138 11 H -0.000713 0.007019 -0.027846 -0.012215 0.003450 -0.025694 12 H 0.000193 -0.001295 0.002576 0.000409 -0.001705 -0.029922 13 C 0.026600 -0.157599 -0.114177 0.020979 -0.055485 -0.017369 14 H -0.004457 -0.042347 0.009607 -0.000467 -0.001520 -0.013723 15 H -0.005094 -0.036151 -0.002260 -0.001255 -0.011728 -0.000056 16 H -0.012713 -0.024389 0.000439 -0.000994 0.000171 -0.000343 17 H -0.000367 0.031200 -0.074832 0.007242 -0.011203 0.355953 7 8 9 10 11 12 1 O -0.005723 -0.009580 0.005321 0.000039 -0.000713 0.000193 2 C 0.014910 0.011414 -0.035167 0.001674 0.007019 -0.001295 3 C -0.037006 0.005328 0.070686 -0.016821 -0.027846 0.002576 4 H 0.009799 0.014343 -0.046296 0.005550 -0.012215 0.000409 5 H -0.006058 0.000201 -0.013619 -0.009599 0.003450 -0.001705 6 C -0.165867 -0.021959 -0.165169 -0.046138 -0.025694 -0.029922 7 O 8.755838 0.168091 0.035948 -0.001246 -0.004826 -0.005468 8 H 0.168091 0.509204 -0.025736 -0.002506 -0.000446 0.003495 9 C 0.035948 -0.025736 6.323828 0.411340 0.403107 0.398958 10 H -0.001246 -0.002506 0.411340 0.317177 0.021907 0.024159 11 H -0.004826 -0.000446 0.403107 0.021907 0.320478 0.019392 12 H -0.005468 0.003495 0.398958 0.024159 0.019392 0.300800 13 C -0.004931 0.007474 -0.004920 0.000742 -0.000317 0.000020 14 H 0.001217 -0.000878 -0.000326 0.000045 0.000047 -0.000032 15 H 0.000135 -0.000370 0.000180 0.000045 0.000077 -0.000015 16 H -0.000392 -0.000036 0.000038 -0.000008 0.000021 -0.000012 17 H -0.114791 0.027166 -0.059531 -0.002710 -0.002145 -0.001943 13 14 15 16 17 1 O 0.026600 -0.004457 -0.005094 -0.012713 -0.000367 2 C -0.157599 -0.042347 -0.036151 -0.024389 0.031200 3 C -0.114177 0.009607 -0.002260 0.000439 -0.074832 4 H 0.020979 -0.000467 -0.001255 -0.000994 0.007242 5 H -0.055485 -0.001520 -0.011728 0.000171 -0.011203 6 C -0.017369 -0.013723 -0.000056 -0.000343 0.355953 7 O -0.004931 0.001217 0.000135 -0.000392 -0.114791 8 H 0.007474 -0.000878 -0.000370 -0.000036 0.027166 9 C -0.004920 -0.000326 0.000180 0.000038 -0.059531 10 H 0.000742 0.000045 0.000045 -0.000008 -0.002710 11 H -0.000317 0.000047 0.000077 0.000021 -0.002145 12 H 0.000020 -0.000032 -0.000015 -0.000012 -0.001943 13 C 6.111195 0.390560 0.416070 0.396440 -0.000508 14 H 0.390560 0.366665 0.008840 0.015670 0.001906 15 H 0.416070 0.008840 0.354293 0.023533 -0.000592 16 H 0.396440 0.015670 0.023533 0.307806 -0.000134 17 H -0.000508 0.001906 -0.000592 -0.000134 0.478695 Mulliken charges: 1 1 O -0.673064 2 C 0.771951 3 C -0.733195 4 H 0.398135 5 H 0.333708 6 C 0.470235 7 O -0.639631 8 H 0.314794 9 C -1.298642 10 H 0.296351 11 H 0.298704 12 H 0.290389 13 C -1.014776 14 H 0.269193 15 H 0.254350 16 H 0.294903 17 H 0.366594 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.673064 2 C 0.771951 3 C -0.001352 6 C 0.836828 7 O -0.324836 9 C -0.413198 13 C -0.196329 Electronic spatial extent (au): = 938.0235 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0262 Y= -4.5703 Z= 1.0586 Tot= 4.8022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8770 YY= -49.6237 ZZ= -43.3250 XY= -0.9672 XZ= 2.5539 YZ= 1.7194 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0649 YY= -3.6818 ZZ= 2.6169 XY= -0.9672 XZ= 2.5539 YZ= 1.7194 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.9570 YYY= -51.0160 ZZZ= 12.9034 XYY= -4.0311 XXY= -29.3123 XXZ= 9.2613 XZZ= -5.1011 YZZ= -14.9820 YYZ= 6.5079 XYZ= 4.1618 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -791.7017 YYYY= -276.9480 ZZZZ= -121.3658 XXXY= -19.2851 XXXZ= 6.8727 YYYX= -8.6478 YYYZ= 17.9207 ZZZX= 8.3209 ZZZY= 17.4228 XXYY= -212.2694 XXZZ= -156.5492 YYZZ= -74.2489 XXYZ= 11.3757 YYXZ= 7.9596 ZZXY= -4.6770 N-N= 3.183175431976D+02 E-N=-1.447081175485D+03 KE= 3.453199365048D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.041 1.795 83.845 0.365 -4.352 74.421 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000034962 0.000035750 0.000055056 2 6 0.000009499 -0.000007104 0.000034918 3 6 0.000001762 0.000036784 0.000012689 4 1 0.000023095 0.000000495 0.000002652 5 1 -0.000029079 0.000036971 0.000050210 6 6 -0.000008792 0.000106612 -0.000026835 7 8 -0.000073288 0.000020251 -0.000200861 8 1 -0.000055353 0.000116413 -0.000083939 9 6 0.000015004 -0.000041583 0.000043978 10 1 0.000053464 -0.000276529 0.000104645 11 1 0.000093393 0.000092909 0.000299889 12 1 0.000012226 0.000063192 -0.000035690 13 6 0.000156992 -0.000145899 0.000232688 14 1 -0.000253482 -0.000671878 -0.000399953 15 1 0.000279924 0.000263684 -0.000449667 16 1 -0.000279658 0.000104690 0.000402988 17 1 0.000019330 0.000265243 -0.000042768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000671878 RMS 0.000185368 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 40 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09973 NET REACTION COORDINATE UP TO THIS POINT = 2.39646 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.630161 1.489138 -0.690472 2 6 0 1.417995 0.342836 -0.347215 3 6 0 0.090329 -0.299951 -0.666118 4 1 0 -0.181649 -0.050679 -1.693130 5 1 0 0.136476 -1.381301 -0.552955 6 6 0 -0.995315 0.262756 0.266930 7 8 0 -1.148354 1.660308 0.086089 8 1 0 -0.284832 2.049754 -0.097891 9 6 0 -2.337009 -0.383691 -0.010360 10 1 0 -2.634208 -0.185116 -1.040707 11 1 0 -2.286883 -1.461042 0.142538 12 1 0 -3.094305 0.028918 0.654894 13 6 0 2.416992 -0.409293 0.487798 14 1 0 2.235989 -0.141954 1.533275 15 1 0 2.312210 -1.486882 0.391699 16 1 0 3.425372 -0.092599 0.231087 17 1 0 -0.702970 0.058798 1.304539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215256 0.000000 3 C 2.360617 1.509162 0.000000 4 H 2.580507 2.127253 1.091267 0.000000 5 H 3.238739 2.158071 1.088234 1.780943 0.000000 6 C 3.051845 2.491516 1.538129 2.145257 2.157797 7 O 2.890068 2.917127 2.437779 2.650965 3.363116 8 H 2.081500 2.423912 2.446373 2.639555 3.486649 9 C 4.439423 3.839449 2.515750 2.754666 2.721721 10 H 4.594631 4.144878 2.752564 2.541411 3.057033 11 H 4.974003 4.149693 2.766441 3.129027 2.522447 12 H 5.124727 4.632884 3.463397 3.742074 3.726334 13 C 2.368853 1.503642 2.599392 3.411450 2.688628 14 H 2.823568 2.107220 3.076711 4.032740 3.208784 15 H 3.239287 2.166445 2.732131 3.553664 2.374308 16 H 2.563971 2.133917 3.459839 4.088395 3.618330 17 H 3.386656 2.703232 2.154417 3.044631 2.495765 6 7 8 9 10 6 C 0.000000 7 O 1.417489 0.000000 8 H 1.957356 0.964980 0.000000 9 C 1.514901 2.366460 3.184454 0.000000 10 H 2.143939 2.623552 3.376850 1.090584 0.000000 11 H 2.157568 3.322990 4.048667 1.089301 1.774455 12 H 2.147313 2.602248 3.541694 1.089177 1.769905 13 C 3.484864 4.142018 3.699973 4.780099 5.282159 14 H 3.494101 4.098325 3.717368 4.832551 5.508726 15 H 3.743864 4.687612 4.414988 4.795197 5.311632 16 H 4.435091 4.900273 4.296919 5.774778 6.192296 17 H 1.097131 2.061024 2.470942 2.143557 3.047844 11 12 13 14 15 11 H 0.000000 12 H 1.770429 0.000000 13 C 4.832372 5.531216 0.000000 14 H 4.912281 5.404885 1.094192 0.000000 15 H 4.605910 5.621149 1.086928 1.765739 0.000000 16 H 5.874550 6.534567 1.087670 1.764302 1.791355 17 H 2.483735 2.478187 3.258887 2.954674 3.509090 16 17 16 H 0.000000 17 H 4.268305 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7842539 1.6706103 1.4023079 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.2941467011 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.630161 1.489138 -0.690472 2 C 2 1.9255 1.100 1.417995 0.342836 -0.347215 3 C 3 1.9255 1.100 0.090329 -0.299951 -0.666118 4 H 4 1.4430 1.100 -0.181649 -0.050679 -1.693130 5 H 5 1.4430 1.100 0.136476 -1.381301 -0.552955 6 C 6 1.9255 1.100 -0.995315 0.262756 0.266930 7 O 7 1.7500 1.100 -1.148354 1.660308 0.086089 8 H 8 1.4430 1.100 -0.284832 2.049754 -0.097891 9 C 9 1.9255 1.100 -2.337009 -0.383691 -0.010360 10 H 10 1.4430 1.100 -2.634208 -0.185116 -1.040707 11 H 11 1.4430 1.100 -2.286883 -1.461042 0.142538 12 H 12 1.4430 1.100 -3.094305 0.028918 0.654894 13 C 13 1.9255 1.100 2.416992 -0.409293 0.487798 14 H 14 1.4430 1.100 2.235989 -0.141954 1.533275 15 H 15 1.4430 1.100 2.312210 -1.486882 0.391699 16 H 16 1.4430 1.100 3.425372 -0.092599 0.231087 17 H 17 1.4430 1.100 -0.702970 0.058798 1.304539 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.36D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000316 0.001692 -0.000772 Rot= 1.000000 0.000522 0.000190 0.000113 Ang= 0.07 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5290752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1323. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 740 447. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1323. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 1107 781. Error on total polarization charges = 0.01159 SCF Done: E(RM062X) = -346.995789893 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10804926D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 8.37D-02 8.26D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 7.58D-03 2.29D-02. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 2.31D-04 2.11D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 2.41D-06 2.07D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 1.86D-08 1.55D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 1.13D-10 1.08D-06. 39 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 5.52D-13 5.73D-08. 2 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 2.31D-15 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 329 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63344 -19.62524 -10.64379 -10.60102 -10.54647 Alpha occ. eigenvalues -- -10.54234 -10.52730 -1.18731 -1.14878 -0.89915 Alpha occ. eigenvalues -- -0.84960 -0.80174 -0.68940 -0.63225 -0.60014 Alpha occ. eigenvalues -- -0.56080 -0.55695 -0.52822 -0.50252 -0.48851 Alpha occ. eigenvalues -- -0.46388 -0.45458 -0.45181 -0.44129 -0.42636 Alpha occ. eigenvalues -- -0.40697 -0.35426 -0.33486 Alpha virt. eigenvalues -- 0.00244 0.01332 0.03234 0.03626 0.03689 Alpha virt. eigenvalues -- 0.05780 0.06385 0.07006 0.07656 0.08189 Alpha virt. eigenvalues -- 0.09633 0.10332 0.10616 0.12560 0.12838 Alpha virt. eigenvalues -- 0.13547 0.14224 0.14814 0.15462 0.16486 Alpha virt. eigenvalues -- 0.17321 0.17970 0.18739 0.19014 0.20185 Alpha virt. eigenvalues -- 0.21238 0.21731 0.22274 0.23819 0.24165 Alpha virt. eigenvalues -- 0.24895 0.25200 0.25535 0.25821 0.26459 Alpha virt. eigenvalues -- 0.26932 0.27356 0.28354 0.28536 0.28776 Alpha virt. eigenvalues -- 0.29837 0.30191 0.30865 0.30947 0.31342 Alpha virt. eigenvalues -- 0.31895 0.32458 0.32627 0.33313 0.34008 Alpha virt. eigenvalues -- 0.34777 0.35053 0.35154 0.36668 0.37212 Alpha virt. eigenvalues -- 0.37867 0.38224 0.39006 0.39559 0.40012 Alpha virt. eigenvalues -- 0.40771 0.41385 0.41810 0.42727 0.42890 Alpha virt. eigenvalues -- 0.43470 0.43760 0.44903 0.45321 0.45535 Alpha virt. eigenvalues -- 0.46533 0.46979 0.47984 0.48646 0.49197 Alpha virt. eigenvalues -- 0.50443 0.50938 0.51734 0.53120 0.53405 Alpha virt. eigenvalues -- 0.53616 0.55279 0.56278 0.56448 0.56942 Alpha virt. eigenvalues -- 0.57428 0.58563 0.59738 0.60387 0.61130 Alpha virt. eigenvalues -- 0.62080 0.62796 0.64187 0.64350 0.65676 Alpha virt. eigenvalues -- 0.66795 0.67875 0.68368 0.69040 0.70294 Alpha virt. eigenvalues -- 0.70462 0.71050 0.71787 0.72668 0.73267 Alpha virt. eigenvalues -- 0.73621 0.74220 0.75625 0.76201 0.76559 Alpha virt. eigenvalues -- 0.78063 0.78153 0.78636 0.80512 0.80771 Alpha virt. eigenvalues -- 0.81074 0.82338 0.82953 0.83399 0.85150 Alpha virt. eigenvalues -- 0.87129 0.87654 0.90901 0.91928 0.92119 Alpha virt. eigenvalues -- 0.94535 0.96543 0.97323 0.97862 0.99348 Alpha virt. eigenvalues -- 1.02139 1.03129 1.04842 1.05830 1.06775 Alpha virt. eigenvalues -- 1.08302 1.10004 1.11804 1.12854 1.13364 Alpha virt. eigenvalues -- 1.15146 1.16581 1.19636 1.20454 1.22061 Alpha virt. eigenvalues -- 1.22948 1.23300 1.24768 1.26388 1.27028 Alpha virt. eigenvalues -- 1.27907 1.29300 1.31533 1.32404 1.33712 Alpha virt. eigenvalues -- 1.34150 1.36604 1.37521 1.38495 1.39479 Alpha virt. eigenvalues -- 1.40444 1.41534 1.44275 1.45078 1.46451 Alpha virt. eigenvalues -- 1.48649 1.49950 1.51371 1.53137 1.54423 Alpha virt. eigenvalues -- 1.58842 1.58908 1.61524 1.62789 1.63575 Alpha virt. eigenvalues -- 1.65253 1.65836 1.66544 1.66838 1.67837 Alpha virt. eigenvalues -- 1.69485 1.70932 1.72433 1.73542 1.77356 Alpha virt. eigenvalues -- 1.78601 1.79584 1.84821 1.86964 1.89354 Alpha virt. eigenvalues -- 1.90013 1.93359 1.95147 1.97531 2.01532 Alpha virt. eigenvalues -- 2.02229 2.03666 2.08693 2.10225 2.13241 Alpha virt. eigenvalues -- 2.15100 2.17355 2.19968 2.23408 2.25047 Alpha virt. eigenvalues -- 2.28256 2.30784 2.34280 2.37424 2.39811 Alpha virt. eigenvalues -- 2.44030 2.47959 2.50043 2.54071 2.56334 Alpha virt. eigenvalues -- 2.59608 2.65240 2.67089 2.69819 2.72229 Alpha virt. eigenvalues -- 2.76813 2.77276 2.79623 2.81136 2.83204 Alpha virt. eigenvalues -- 2.84872 2.86111 2.87043 2.89194 2.90137 Alpha virt. eigenvalues -- 2.92876 2.94923 2.94980 2.96579 3.00224 Alpha virt. eigenvalues -- 3.01541 3.03383 3.04545 3.05633 3.06744 Alpha virt. eigenvalues -- 3.07898 3.08986 3.11627 3.12675 3.15073 Alpha virt. eigenvalues -- 3.15970 3.16242 3.16955 3.19341 3.21935 Alpha virt. eigenvalues -- 3.22397 3.24095 3.25281 3.26720 3.28127 Alpha virt. eigenvalues -- 3.28340 3.31132 3.34492 3.36552 3.37523 Alpha virt. eigenvalues -- 3.38177 3.39371 3.40395 3.42327 3.43045 Alpha virt. eigenvalues -- 3.44605 3.47289 3.48021 3.48707 3.49559 Alpha virt. eigenvalues -- 3.51654 3.53899 3.54534 3.55488 3.56473 Alpha virt. eigenvalues -- 3.57921 3.60153 3.61377 3.63114 3.66315 Alpha virt. eigenvalues -- 3.67419 3.68889 3.70647 3.73452 3.74537 Alpha virt. eigenvalues -- 3.76708 3.79327 3.82122 3.85324 3.86359 Alpha virt. eigenvalues -- 3.86944 3.90071 3.90485 3.92442 3.94556 Alpha virt. eigenvalues -- 3.96688 3.97813 4.00092 4.00980 4.02436 Alpha virt. eigenvalues -- 4.03453 4.04489 4.05982 4.07540 4.08428 Alpha virt. eigenvalues -- 4.10250 4.11411 4.12473 4.13967 4.14568 Alpha virt. eigenvalues -- 4.16442 4.19606 4.20322 4.22850 4.23529 Alpha virt. eigenvalues -- 4.24441 4.25999 4.26827 4.29309 4.31551 Alpha virt. eigenvalues -- 4.33977 4.35138 4.37797 4.40376 4.41702 Alpha virt. eigenvalues -- 4.45232 4.46399 4.48636 4.49828 4.53070 Alpha virt. eigenvalues -- 4.57713 4.59441 4.64724 4.66632 4.67618 Alpha virt. eigenvalues -- 4.68727 4.71762 4.73206 4.75971 4.77146 Alpha virt. eigenvalues -- 4.80046 4.81775 4.84817 4.86393 4.90781 Alpha virt. eigenvalues -- 4.93587 5.00184 5.00532 5.03675 5.07552 Alpha virt. eigenvalues -- 5.09143 5.12646 5.13164 5.15549 5.19426 Alpha virt. eigenvalues -- 5.20951 5.23539 5.24589 5.27290 5.28143 Alpha virt. eigenvalues -- 5.31154 5.33060 5.34566 5.35845 5.37709 Alpha virt. eigenvalues -- 5.39720 5.42002 5.43375 5.45625 5.49677 Alpha virt. eigenvalues -- 5.53131 5.60732 5.62325 5.63342 5.64658 Alpha virt. eigenvalues -- 5.65729 5.68016 5.71043 5.73153 5.75586 Alpha virt. eigenvalues -- 5.79103 5.81412 6.00307 6.18440 6.21025 Alpha virt. eigenvalues -- 6.41193 6.52340 6.56586 6.60811 6.68557 Alpha virt. eigenvalues -- 6.72231 6.75941 6.90886 6.92625 6.96957 Alpha virt. eigenvalues -- 7.13341 7.21468 7.28197 7.43887 7.63321 Alpha virt. eigenvalues -- 23.34278 23.43409 23.67842 23.83012 23.91573 Alpha virt. eigenvalues -- 44.51343 44.63100 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.758638 -0.128008 -0.001998 0.009379 -0.007162 0.048055 2 C -0.128008 5.830232 -0.393701 -0.025796 0.038849 0.143394 3 C -0.001998 -0.393701 6.924277 0.304161 0.330749 -0.243710 4 H 0.009379 -0.025796 0.304161 0.375788 -0.013511 -0.045925 5 H -0.007162 0.038849 0.330749 -0.013511 0.406075 0.020215 6 C 0.048055 0.143394 -0.243710 -0.045925 0.020215 5.737905 7 O -0.005479 0.014723 -0.038814 0.010247 -0.006111 -0.164703 8 H -0.009968 0.011189 0.005349 0.014855 0.000186 -0.021999 9 C 0.005284 -0.034602 0.070929 -0.046326 -0.013686 -0.165199 10 H 0.000029 0.001570 -0.016836 0.005480 -0.009636 -0.045733 11 H -0.000687 0.006872 -0.027772 -0.012315 0.003359 -0.025914 12 H 0.000195 -0.001305 0.002532 0.000434 -0.001626 -0.030022 13 C 0.028378 -0.164423 -0.118909 0.021759 -0.056725 -0.015542 14 H -0.004359 -0.042488 0.010333 -0.000503 -0.001466 -0.014424 15 H -0.005377 -0.035607 -0.001813 -0.001315 -0.011669 0.000051 16 H -0.013155 -0.023595 0.000364 -0.000943 0.000120 -0.000350 17 H -0.000401 0.030632 -0.074076 0.007001 -0.010846 0.354051 7 8 9 10 11 12 1 O -0.005479 -0.009968 0.005284 0.000029 -0.000687 0.000195 2 C 0.014723 0.011189 -0.034602 0.001570 0.006872 -0.001305 3 C -0.038814 0.005349 0.070929 -0.016836 -0.027772 0.002532 4 H 0.010247 0.014855 -0.046326 0.005480 -0.012315 0.000434 5 H -0.006111 0.000186 -0.013686 -0.009636 0.003359 -0.001626 6 C -0.164703 -0.021999 -0.165199 -0.045733 -0.025914 -0.030022 7 O 8.757145 0.168237 0.036716 -0.001731 -0.004681 -0.005665 8 H 0.168237 0.508860 -0.025439 -0.002545 -0.000477 0.003501 9 C 0.036716 -0.025439 6.321592 0.411220 0.403543 0.399355 10 H -0.001731 -0.002545 0.411220 0.317053 0.021979 0.024160 11 H -0.004681 -0.000477 0.403543 0.021979 0.320602 0.019294 12 H -0.005665 0.003501 0.399355 0.024160 0.019294 0.300753 13 C -0.005222 0.007670 -0.004973 0.000726 -0.000303 0.000014 14 H 0.001211 -0.000903 -0.000336 0.000049 0.000052 -0.000038 15 H 0.000147 -0.000372 0.000202 0.000047 0.000063 -0.000010 16 H -0.000416 -0.000016 0.000035 -0.000007 0.000021 -0.000012 17 H -0.115794 0.027361 -0.058590 -0.002588 -0.002441 -0.002125 13 14 15 16 17 1 O 0.028378 -0.004359 -0.005377 -0.013155 -0.000401 2 C -0.164423 -0.042488 -0.035607 -0.023595 0.030632 3 C -0.118909 0.010333 -0.001813 0.000364 -0.074076 4 H 0.021759 -0.000503 -0.001315 -0.000943 0.007001 5 H -0.056725 -0.001466 -0.011669 0.000120 -0.010846 6 C -0.015542 -0.014424 0.000051 -0.000350 0.354051 7 O -0.005222 0.001211 0.000147 -0.000416 -0.115794 8 H 0.007670 -0.000903 -0.000372 -0.000016 0.027361 9 C -0.004973 -0.000336 0.000202 0.000035 -0.058590 10 H 0.000726 0.000049 0.000047 -0.000007 -0.002588 11 H -0.000303 0.000052 0.000063 0.000021 -0.002441 12 H 0.000014 -0.000038 -0.000010 -0.000012 -0.002125 13 C 6.120296 0.389330 0.415958 0.396642 -0.000823 14 H 0.389330 0.368066 0.008742 0.015299 0.001911 15 H 0.415958 0.008742 0.354200 0.023058 -0.000658 16 H 0.396642 0.015299 0.023058 0.309707 -0.000107 17 H -0.000823 0.001911 -0.000658 -0.000107 0.479883 Mulliken charges: 1 1 O -0.673364 2 C 0.772063 3 C -0.731065 4 H 0.397530 5 H 0.332885 6 C 0.469850 7 O -0.639808 8 H 0.314509 9 C -1.299723 10 H 0.296764 11 H 0.298804 12 H 0.290565 13 C -1.013854 14 H 0.269526 15 H 0.254353 16 H 0.293355 17 H 0.367611 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.673364 2 C 0.772063 3 C -0.000651 6 C 0.837461 7 O -0.325299 9 C -0.413590 13 C -0.196620 APT charges: 1 1 O -0.517632 2 C 0.957675 3 C -0.985251 4 H 0.525523 5 H 0.431043 6 C 0.409869 7 O -0.872784 8 H 0.546358 9 C -2.202478 10 H 0.491934 11 H 0.398501 12 H 0.696890 13 C -1.883794 14 H 0.325285 15 H 0.351914 16 H 0.824164 17 H 0.502783 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.517632 2 C 0.957675 3 C -0.028686 6 C 0.912652 7 O -0.326426 9 C -0.615153 13 C -0.382431 Electronic spatial extent (au): = 938.4462 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0250 Y= -4.5715 Z= 1.0727 Tot= 4.8063 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9272 YY= -49.6200 ZZ= -43.3076 XY= -0.9748 XZ= 2.5144 YZ= 1.7405 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0244 YY= -3.6684 ZZ= 2.6440 XY= -0.9748 XZ= 2.5144 YZ= 1.7405 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.0141 YYY= -51.0784 ZZZ= 12.9834 XYY= -3.9857 XXY= -29.4158 XXZ= 9.3224 XZZ= -5.1100 YZZ= -15.0139 YYZ= 6.5567 XYZ= 4.0782 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -792.1285 YYYY= -277.6495 ZZZZ= -120.8639 XXXY= -18.8000 XXXZ= 7.0267 YYYX= -8.2965 YYYZ= 18.2604 ZZZX= 8.3231 ZZZY= 17.6582 XXYY= -212.4699 XXZZ= -156.5965 YYZZ= -74.2733 XXYZ= 11.5197 YYXZ= 7.7690 ZZXY= -4.5650 N-N= 3.182941467011D+02 E-N=-1.447035398069D+03 KE= 3.453201597660D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.013 1.791 83.887 0.379 -4.357 74.417 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000017943 0.000022833 0.000061804 2 6 0.000004978 0.000005003 0.000035969 3 6 0.000000147 0.000026254 0.000015680 4 1 0.000023955 -0.000017276 0.000008727 5 1 -0.000023568 0.000028468 0.000062542 6 6 0.000006506 0.000093473 -0.000024338 7 8 -0.000188482 -0.000019789 -0.000167893 8 1 0.000071430 0.000132310 -0.000145435 9 6 0.000009121 -0.000023562 0.000052031 10 1 0.000038757 -0.000236364 0.000091607 11 1 0.000072030 0.000081362 0.000280456 12 1 0.000011651 0.000073146 -0.000023937 13 6 0.000182245 -0.000151642 0.000261628 14 1 -0.000235475 -0.000684768 -0.000454609 15 1 0.000311460 0.000326402 -0.000450092 16 1 -0.000320677 0.000110897 0.000424956 17 1 0.000017978 0.000233252 -0.000029095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000684768 RMS 0.000193479 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 40 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09968 NET REACTION COORDINATE UP TO THIS POINT = 2.49614 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.630663 1.490273 -0.687230 2 6 0 1.418663 0.343224 -0.346420 3 6 0 0.090513 -0.298906 -0.664929 4 1 0 -0.180416 -0.051817 -1.692778 5 1 0 0.135656 -1.380079 -0.549533 6 6 0 -0.995436 0.266966 0.265642 7 8 0 -1.151094 1.663131 0.076792 8 1 0 -0.287118 2.053401 -0.104175 9 6 0 -2.335929 -0.383923 -0.006677 10 1 0 -2.633134 -0.195350 -1.038857 11 1 0 -2.283747 -1.459713 0.155939 12 1 0 -3.094234 0.033120 0.654607 13 6 0 2.417391 -0.412336 0.485400 14 1 0 2.220281 -0.168562 1.533407 15 1 0 2.325065 -1.488737 0.367694 16 1 0 3.424833 -0.080232 0.246922 17 1 0 -0.701957 0.069538 1.304196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215243 0.000000 3 C 2.360873 1.509225 0.000000 4 H 2.582475 2.127391 1.091297 0.000000 5 H 3.239279 2.158040 1.088250 1.780784 0.000000 6 C 3.049728 2.491648 1.538006 2.145062 2.157924 7 O 2.889945 2.919746 2.437484 2.648517 3.362906 8 H 2.082054 2.427566 2.447529 2.639505 3.487960 9 C 4.439551 3.839418 2.515581 2.756714 2.719513 10 H 4.598362 4.145671 2.751145 2.542447 3.051101 11 H 4.973525 4.148588 2.767383 3.134314 2.521416 12 H 5.123326 4.632975 3.463240 3.742695 3.725489 13 C 2.369372 1.503414 2.598169 3.409257 2.685876 14 H 2.833833 2.106719 3.063590 4.023089 3.186232 15 H 3.235670 2.165088 2.734087 3.547918 2.376263 16 H 2.560893 2.134500 3.463666 4.094028 3.625277 17 H 3.380145 2.701197 2.154348 3.044435 2.497858 6 7 8 9 10 6 C 0.000000 7 O 1.417452 0.000000 8 H 1.956994 0.965150 0.000000 9 C 1.514839 2.366692 3.185542 0.000000 10 H 2.144180 2.625846 3.381464 1.090544 0.000000 11 H 2.157128 3.322848 4.049216 1.089262 1.774323 12 H 2.147307 2.601268 3.540788 1.089150 1.769924 13 C 3.486708 4.148326 3.706997 4.778808 5.279985 14 H 3.483927 4.104022 3.729054 4.814280 5.492986 15 H 3.757478 4.701338 4.426387 4.804752 5.313659 16 H 4.433923 4.899732 4.295840 5.774333 6.193985 17 H 1.097133 2.061015 2.468058 2.143334 3.047869 11 12 13 14 15 11 H 0.000000 12 H 1.770342 0.000000 13 C 4.827654 5.532185 0.000000 14 H 4.883724 5.390457 1.093891 0.000000 15 H 4.613766 5.636237 1.086746 1.764293 0.000000 16 H 5.873596 6.532785 1.087246 1.764594 1.791078 17 H 2.481766 2.479169 3.260822 2.940868 3.531022 16 17 16 H 0.000000 17 H 4.262705 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7826205 1.6715316 1.4009705 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.2870078735 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.630663 1.490273 -0.687230 2 C 2 1.9255 1.100 1.418663 0.343224 -0.346420 3 C 3 1.9255 1.100 0.090513 -0.298906 -0.664929 4 H 4 1.4430 1.100 -0.180416 -0.051817 -1.692778 5 H 5 1.4430 1.100 0.135656 -1.380079 -0.549533 6 C 6 1.9255 1.100 -0.995436 0.266966 0.265642 7 O 7 1.7500 1.100 -1.151094 1.663131 0.076792 8 H 8 1.4430 1.100 -0.287118 2.053401 -0.104175 9 C 9 1.9255 1.100 -2.335929 -0.383923 -0.006677 10 H 10 1.4430 1.100 -2.633134 -0.195350 -1.038857 11 H 11 1.4430 1.100 -2.283747 -1.459713 0.155939 12 H 12 1.4430 1.100 -3.094234 0.033120 0.654607 13 C 13 1.9255 1.100 2.417391 -0.412336 0.485400 14 H 14 1.4430 1.100 2.220281 -0.168562 1.533407 15 H 15 1.4430 1.100 2.325065 -1.488737 0.367694 16 H 16 1.4430 1.100 3.424833 -0.080232 0.246922 17 H 17 1.4430 1.100 -0.701957 0.069538 1.304196 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.33D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000327 0.001560 -0.000500 Rot= 1.000000 0.000499 0.000150 0.000087 Ang= 0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5250987. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1321. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1294 1000. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1321. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1223 83. Error on total polarization charges = 0.01159 SCF Done: E(RM062X) = -346.995899612 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10103781D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63346 -19.62521 -10.64374 -10.60095 -10.54641 Alpha occ. eigenvalues -- -10.54226 -10.52728 -1.18728 -1.14873 -0.89920 Alpha occ. eigenvalues -- -0.84972 -0.80170 -0.68931 -0.63224 -0.60023 Alpha occ. eigenvalues -- -0.56067 -0.55696 -0.52822 -0.50248 -0.48858 Alpha occ. eigenvalues -- -0.46379 -0.45458 -0.45192 -0.44137 -0.42634 Alpha occ. eigenvalues -- -0.40703 -0.35423 -0.33481 Alpha virt. eigenvalues -- 0.00269 0.01331 0.03234 0.03630 0.03688 Alpha virt. eigenvalues -- 0.05774 0.06381 0.07008 0.07656 0.08207 Alpha virt. eigenvalues -- 0.09616 0.10336 0.10610 0.12572 0.12818 Alpha virt. eigenvalues -- 0.13550 0.14255 0.14798 0.15460 0.16483 Alpha virt. eigenvalues -- 0.17344 0.17994 0.18718 0.19038 0.20154 Alpha virt. eigenvalues -- 0.21243 0.21714 0.22251 0.23824 0.24159 Alpha virt. eigenvalues -- 0.24892 0.25213 0.25528 0.25821 0.26496 Alpha virt. eigenvalues -- 0.26967 0.27395 0.28320 0.28530 0.28764 Alpha virt. eigenvalues -- 0.29853 0.30150 0.30915 0.30969 0.31341 Alpha virt. eigenvalues -- 0.31914 0.32425 0.32592 0.33274 0.34073 Alpha virt. eigenvalues -- 0.34794 0.35043 0.35166 0.36704 0.37236 Alpha virt. eigenvalues -- 0.37878 0.38219 0.38985 0.39555 0.40053 Alpha virt. eigenvalues -- 0.40752 0.41419 0.41766 0.42743 0.42837 Alpha virt. eigenvalues -- 0.43548 0.43800 0.44876 0.45341 0.45585 Alpha virt. eigenvalues -- 0.46539 0.46996 0.47968 0.48617 0.49263 Alpha virt. eigenvalues -- 0.50409 0.50893 0.51700 0.53066 0.53473 Alpha virt. eigenvalues -- 0.53662 0.55258 0.56211 0.56398 0.56908 Alpha virt. eigenvalues -- 0.57551 0.58590 0.59681 0.60522 0.61119 Alpha virt. eigenvalues -- 0.61998 0.62850 0.64174 0.64374 0.65658 Alpha virt. eigenvalues -- 0.66811 0.67902 0.68389 0.69021 0.70292 Alpha virt. eigenvalues -- 0.70454 0.71042 0.71694 0.72662 0.73321 Alpha virt. eigenvalues -- 0.73661 0.74235 0.75580 0.76164 0.76525 Alpha virt. eigenvalues -- 0.78081 0.78247 0.78634 0.80546 0.80681 Alpha virt. eigenvalues -- 0.81093 0.82294 0.83054 0.83426 0.84952 Alpha virt. eigenvalues -- 0.87187 0.87679 0.90959 0.91879 0.92092 Alpha virt. eigenvalues -- 0.94409 0.96452 0.97378 0.97810 0.99325 Alpha virt. eigenvalues -- 1.02279 1.03111 1.04866 1.05875 1.06714 Alpha virt. eigenvalues -- 1.08394 1.10130 1.11775 1.12848 1.13409 Alpha virt. eigenvalues -- 1.15197 1.16540 1.19751 1.20380 1.22145 Alpha virt. eigenvalues -- 1.23022 1.23300 1.24792 1.26413 1.26978 Alpha virt. eigenvalues -- 1.27984 1.29515 1.31380 1.32346 1.33711 Alpha virt. eigenvalues -- 1.34240 1.36597 1.37606 1.38456 1.39423 Alpha virt. eigenvalues -- 1.40374 1.41375 1.44409 1.45054 1.46472 Alpha virt. eigenvalues -- 1.48579 1.49947 1.51422 1.53085 1.54352 Alpha virt. eigenvalues -- 1.58844 1.58948 1.61453 1.62769 1.63514 Alpha virt. eigenvalues -- 1.65349 1.65757 1.66559 1.66747 1.67815 Alpha virt. eigenvalues -- 1.69512 1.71020 1.72599 1.73523 1.77323 Alpha virt. eigenvalues -- 1.78583 1.79569 1.84795 1.86976 1.89359 Alpha virt. eigenvalues -- 1.90027 1.93289 1.95190 1.97439 2.01506 Alpha virt. eigenvalues -- 2.02165 2.03760 2.08789 2.10241 2.13200 Alpha virt. eigenvalues -- 2.15123 2.17347 2.20029 2.23407 2.24971 Alpha virt. eigenvalues -- 2.28275 2.30762 2.34292 2.37319 2.39869 Alpha virt. eigenvalues -- 2.43847 2.48063 2.49870 2.54289 2.56260 Alpha virt. eigenvalues -- 2.59625 2.65209 2.67106 2.69918 2.72269 Alpha virt. eigenvalues -- 2.76713 2.77070 2.79577 2.81373 2.83089 Alpha virt. eigenvalues -- 2.84737 2.86219 2.87145 2.89230 2.90316 Alpha virt. eigenvalues -- 2.92989 2.94914 2.95053 2.96590 3.00151 Alpha virt. eigenvalues -- 3.01418 3.03401 3.04538 3.05607 3.06784 Alpha virt. eigenvalues -- 3.07910 3.09075 3.11713 3.12658 3.15125 Alpha virt. eigenvalues -- 3.15894 3.16268 3.17067 3.19483 3.21872 Alpha virt. eigenvalues -- 3.22405 3.24138 3.25242 3.26685 3.28124 Alpha virt. eigenvalues -- 3.28288 3.31241 3.34586 3.36557 3.37581 Alpha virt. eigenvalues -- 3.38164 3.39375 3.40420 3.42365 3.43072 Alpha virt. eigenvalues -- 3.44614 3.47276 3.48046 3.48710 3.49563 Alpha virt. eigenvalues -- 3.51624 3.53867 3.54597 3.55527 3.56579 Alpha virt. eigenvalues -- 3.57999 3.60107 3.61304 3.63180 3.66217 Alpha virt. eigenvalues -- 3.67352 3.68814 3.70779 3.73399 3.74561 Alpha virt. eigenvalues -- 3.76692 3.79519 3.82040 3.85300 3.86345 Alpha virt. eigenvalues -- 3.86969 3.90212 3.90417 3.92433 3.94578 Alpha virt. eigenvalues -- 3.96664 3.97861 4.00077 4.00986 4.02517 Alpha virt. eigenvalues -- 4.03356 4.04417 4.05883 4.07713 4.08370 Alpha virt. eigenvalues -- 4.10186 4.11588 4.12419 4.13984 4.14615 Alpha virt. eigenvalues -- 4.16421 4.19567 4.20333 4.22949 4.23758 Alpha virt. eigenvalues -- 4.24436 4.25924 4.26782 4.29390 4.31506 Alpha virt. eigenvalues -- 4.34016 4.35127 4.38025 4.40399 4.41756 Alpha virt. eigenvalues -- 4.44988 4.46422 4.48633 4.49844 4.53055 Alpha virt. eigenvalues -- 4.57700 4.59464 4.64724 4.66662 4.67630 Alpha virt. eigenvalues -- 4.68859 4.71929 4.73408 4.75951 4.77071 Alpha virt. eigenvalues -- 4.80071 4.81819 4.84787 4.86395 4.90801 Alpha virt. eigenvalues -- 4.93525 5.00156 5.00632 5.03597 5.07552 Alpha virt. eigenvalues -- 5.09204 5.12700 5.13154 5.15577 5.19454 Alpha virt. eigenvalues -- 5.20939 5.23606 5.24736 5.27437 5.28082 Alpha virt. eigenvalues -- 5.31127 5.33111 5.34605 5.35885 5.37687 Alpha virt. eigenvalues -- 5.39867 5.42051 5.43256 5.45778 5.49797 Alpha virt. eigenvalues -- 5.53269 5.60718 5.62281 5.63406 5.64696 Alpha virt. eigenvalues -- 5.65753 5.67929 5.71066 5.73176 5.75606 Alpha virt. eigenvalues -- 5.79179 5.81469 6.00311 6.18538 6.21005 Alpha virt. eigenvalues -- 6.41210 6.52277 6.56661 6.60841 6.68515 Alpha virt. eigenvalues -- 6.72242 6.75893 6.90890 6.92622 6.96964 Alpha virt. eigenvalues -- 7.13388 7.21425 7.28145 7.43870 7.63272 Alpha virt. eigenvalues -- 23.34377 23.43308 23.67802 23.83322 23.91598 Alpha virt. eigenvalues -- 44.51472 44.63070 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.760444 -0.129983 -0.002765 0.008962 -0.007179 0.049178 2 C -0.129983 5.830338 -0.385854 -0.025531 0.039471 0.141847 3 C -0.002765 -0.385854 6.925500 0.301482 0.330999 -0.245756 4 H 0.008962 -0.025531 0.301482 0.378228 -0.013519 -0.046177 5 H -0.007179 0.039471 0.330999 -0.013519 0.408254 0.018664 6 C 0.049178 0.141847 -0.245756 -0.046177 0.018664 5.741178 7 O -0.005162 0.014453 -0.040327 0.010579 -0.006207 -0.163647 8 H -0.010575 0.011166 0.005314 0.015339 0.000173 -0.022167 9 C 0.005266 -0.034255 0.071064 -0.046303 -0.013806 -0.164694 10 H 0.000019 0.001464 -0.016838 0.005416 -0.009650 -0.045409 11 H -0.000663 0.006753 -0.027610 -0.012399 0.003259 -0.026109 12 H 0.000197 -0.001310 0.002466 0.000454 -0.001538 -0.030070 13 C 0.030240 -0.171723 -0.124886 0.022681 -0.057995 -0.013741 14 H -0.004286 -0.042484 0.011065 -0.000551 -0.001390 -0.015113 15 H -0.005671 -0.034944 -0.001448 -0.001393 -0.011593 0.000122 16 H -0.013624 -0.022808 0.000284 -0.000880 0.000079 -0.000354 17 H -0.000494 0.030279 -0.073615 0.006800 -0.010405 0.352565 7 8 9 10 11 12 1 O -0.005162 -0.010575 0.005266 0.000019 -0.000663 0.000197 2 C 0.014453 0.011166 -0.034255 0.001464 0.006753 -0.001310 3 C -0.040327 0.005314 0.071064 -0.016838 -0.027610 0.002466 4 H 0.010579 0.015339 -0.046303 0.005416 -0.012399 0.000454 5 H -0.006207 0.000173 -0.013806 -0.009650 0.003259 -0.001538 6 C -0.163647 -0.022167 -0.164694 -0.045409 -0.026109 -0.030070 7 O 8.759033 0.168120 0.037666 -0.002072 -0.004567 -0.005888 8 H 0.168120 0.508681 -0.025328 -0.002573 -0.000500 0.003512 9 C 0.037666 -0.025328 6.319603 0.411070 0.403891 0.399745 10 H -0.002072 -0.002573 0.411070 0.316931 0.022044 0.024154 11 H -0.004567 -0.000500 0.403891 0.022044 0.320688 0.019233 12 H -0.005888 0.003512 0.399745 0.024154 0.019233 0.300743 13 C -0.005566 0.007925 -0.005072 0.000710 -0.000281 0.000009 14 H 0.001229 -0.000934 -0.000347 0.000051 0.000058 -0.000044 15 H 0.000159 -0.000378 0.000224 0.000050 0.000049 -0.000007 16 H -0.000439 0.000005 0.000032 -0.000007 0.000020 -0.000012 17 H -0.117037 0.027612 -0.058011 -0.002548 -0.002690 -0.002285 13 14 15 16 17 1 O 0.030240 -0.004286 -0.005671 -0.013624 -0.000494 2 C -0.171723 -0.042484 -0.034944 -0.022808 0.030279 3 C -0.124886 0.011065 -0.001448 0.000284 -0.073615 4 H 0.022681 -0.000551 -0.001393 -0.000880 0.006800 5 H -0.057995 -0.001390 -0.011593 0.000079 -0.010405 6 C -0.013741 -0.015113 0.000122 -0.000354 0.352565 7 O -0.005566 0.001229 0.000159 -0.000439 -0.117037 8 H 0.007925 -0.000934 -0.000378 0.000005 0.027612 9 C -0.005072 -0.000347 0.000224 0.000032 -0.058011 10 H 0.000710 0.000051 0.000050 -0.000007 -0.002548 11 H -0.000281 0.000058 0.000049 0.000020 -0.002690 12 H 0.000009 -0.000044 -0.000007 -0.000012 -0.002285 13 C 6.132421 0.387938 0.415666 0.396753 -0.001001 14 H 0.387938 0.369279 0.008590 0.015003 0.001886 15 H 0.415666 0.008590 0.354065 0.022545 -0.000720 16 H 0.396753 0.015003 0.022545 0.311576 -0.000071 17 H -0.001001 0.001886 -0.000720 -0.000071 0.481498 Mulliken charges: 1 1 O -0.673906 2 C 0.773120 3 C -0.729076 4 H 0.396813 5 H 0.332383 6 C 0.469684 7 O -0.640328 8 H 0.314610 9 C -1.300745 10 H 0.297190 11 H 0.298823 12 H 0.290640 13 C -1.014079 14 H 0.270050 15 H 0.254683 16 H 0.291899 17 H 0.368238 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.673906 2 C 0.773120 3 C 0.000120 6 C 0.837921 7 O -0.325718 9 C -0.414091 13 C -0.197446 Electronic spatial extent (au): = 938.7565 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0270 Y= -4.5752 Z= 1.0820 Tot= 4.8123 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9624 YY= -49.6219 ZZ= -43.2906 XY= -0.9818 XZ= 2.4772 YZ= 1.7506 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9958 YY= -3.6636 ZZ= 2.6677 XY= -0.9818 XZ= 2.4772 YZ= 1.7506 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.0329 YYY= -51.1570 ZZZ= 13.0423 XYY= -3.9297 XXY= -29.4995 XXZ= 9.3803 XZZ= -5.1140 YZZ= -15.0498 YYZ= 6.5761 XYZ= 3.9999 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -792.4471 YYYY= -278.3243 ZZZZ= -120.3751 XXXY= -18.3478 XXXZ= 7.2047 YYYX= -7.9687 YYYZ= 18.5354 ZZZX= 8.3192 ZZZY= 17.8564 XXYY= -212.5851 XXZZ= -156.6258 YYZZ= -74.2734 XXYZ= 11.6530 YYXZ= 7.5908 ZZXY= -4.4730 N-N= 3.182870078735D+02 E-N=-1.447022876382D+03 KE= 3.453216095971D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.980 1.781 83.922 0.390 -4.367 74.401 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000006564 0.000017926 0.000065049 2 6 0.000008708 0.000007394 0.000023870 3 6 0.000003579 0.000019183 0.000024686 4 1 0.000024540 -0.000033499 0.000011822 5 1 -0.000015282 0.000023697 0.000079387 6 6 -0.000005471 0.000088102 -0.000022914 7 8 -0.000045310 0.000039960 -0.000183143 8 1 -0.000050769 0.000068274 -0.000138495 9 6 0.000014657 -0.000010641 0.000061392 10 1 0.000026568 -0.000204817 0.000065649 11 1 0.000057254 0.000055894 0.000264590 12 1 0.000005232 0.000081973 -0.000010025 13 6 0.000083719 -0.000108080 0.000095346 14 1 -0.000280937 -0.000612511 -0.000217483 15 1 0.000305687 0.000138080 -0.000480538 16 1 -0.000153276 0.000209439 0.000376931 17 1 0.000014535 0.000219625 -0.000016124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612511 RMS 0.000162833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 40 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09964 NET REACTION COORDINATE UP TO THIS POINT = 2.59578 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.630760 1.491338 -0.684145 2 6 0 1.419248 0.343531 -0.345622 3 6 0 0.090682 -0.298233 -0.663421 4 1 0 -0.179227 -0.053742 -1.692202 5 1 0 0.135013 -1.379174 -0.545402 6 6 0 -0.995620 0.270932 0.264548 7 8 0 -1.153421 1.665793 0.068033 8 1 0 -0.289227 2.056493 -0.111103 9 6 0 -2.335089 -0.383876 -0.003164 10 1 0 -2.632299 -0.204413 -1.037002 11 1 0 -2.281219 -1.458235 0.168378 12 1 0 -3.094229 0.037371 0.654501 13 6 0 2.418038 -0.415099 0.482879 14 1 0 2.204509 -0.195245 1.533487 15 1 0 2.338930 -1.490381 0.343282 16 1 0 3.424389 -0.066755 0.262914 17 1 0 -0.701240 0.079696 1.304040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215235 0.000000 3 C 2.361109 1.509286 0.000000 4 H 2.584473 2.127492 1.091337 0.000000 5 H 3.239806 2.157981 1.088268 1.780637 0.000000 6 C 3.047504 2.491820 1.537897 2.144943 2.158054 7 O 2.889268 2.922005 2.437256 2.646560 3.362765 8 H 2.081857 2.430663 2.448289 2.639140 3.488897 9 C 4.439383 3.839458 2.515480 2.758547 2.717727 10 H 4.601495 4.146478 2.750089 2.543532 3.046268 11 H 4.972962 4.147771 2.768286 3.138906 2.520696 12 H 5.121671 4.633082 3.463121 3.743335 3.724831 13 C 2.369864 1.503169 2.596970 3.406955 2.683097 14 H 2.844581 2.106648 3.050456 4.013389 3.163271 15 H 3.232299 2.164171 2.736657 3.542350 2.378945 16 H 2.557670 2.135238 3.467749 4.099840 3.632604 17 H 3.373994 2.699530 2.154268 3.044301 2.499611 6 7 8 9 10 6 C 0.000000 7 O 1.417447 0.000000 8 H 1.956613 0.965177 0.000000 9 C 1.514800 2.366971 3.186314 0.000000 10 H 2.144459 2.627899 3.385110 1.090579 0.000000 11 H 2.156856 3.322882 4.049623 1.089300 1.774336 12 H 2.147271 2.600469 3.539920 1.089158 1.770034 13 C 3.488749 4.154218 3.713606 4.778015 5.278289 14 H 3.473954 4.109344 3.740819 4.796335 5.477428 15 H 3.771955 4.715263 4.437791 4.815686 5.317144 16 H 4.432890 4.898575 4.294067 5.774335 6.196144 17 H 1.097166 2.061040 2.465788 2.143162 3.047981 11 12 13 14 15 11 H 0.000000 12 H 1.770350 0.000000 13 C 4.823905 5.533468 0.000000 14 H 4.855967 5.376184 1.094398 0.000000 15 H 4.623570 5.652442 1.087187 1.764095 0.000000 16 H 5.873594 6.531199 1.087415 1.766061 1.792036 17 H 2.480180 2.479937 3.263284 2.927732 3.553987 16 17 16 H 0.000000 17 H 4.257488 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7813770 1.6723915 1.3996895 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.2747766998 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.630760 1.491338 -0.684145 2 C 2 1.9255 1.100 1.419248 0.343531 -0.345622 3 C 3 1.9255 1.100 0.090682 -0.298233 -0.663421 4 H 4 1.4430 1.100 -0.179227 -0.053742 -1.692202 5 H 5 1.4430 1.100 0.135013 -1.379174 -0.545402 6 C 6 1.9255 1.100 -0.995620 0.270932 0.264548 7 O 7 1.7500 1.100 -1.153421 1.665793 0.068033 8 H 8 1.4430 1.100 -0.289227 2.056493 -0.111103 9 C 9 1.9255 1.100 -2.335089 -0.383876 -0.003164 10 H 10 1.4430 1.100 -2.632299 -0.204413 -1.037002 11 H 11 1.4430 1.100 -2.281219 -1.458235 0.168378 12 H 12 1.4430 1.100 -3.094229 0.037371 0.654501 13 C 13 1.9255 1.100 2.418038 -0.415099 0.482879 14 H 14 1.4430 1.100 2.204509 -0.195245 1.533487 15 H 15 1.4430 1.100 2.338930 -1.490381 0.343282 16 H 16 1.4430 1.100 3.424389 -0.066755 0.262914 17 H 17 1.4430 1.100 -0.701240 0.079696 1.304040 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.31D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000334 0.001473 -0.000382 Rot= 1.000000 0.000481 0.000122 0.000082 Ang= 0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5227200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1290. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 736 444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1290. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-15 for 878 468. Error on total polarization charges = 0.01160 SCF Done: E(RM062X) = -346.996009350 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.98685708D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63349 -19.62516 -10.64371 -10.60089 -10.54637 Alpha occ. eigenvalues -- -10.54239 -10.52728 -1.18726 -1.14869 -0.89923 Alpha occ. eigenvalues -- -0.84976 -0.80161 -0.68922 -0.63220 -0.60030 Alpha occ. eigenvalues -- -0.56054 -0.55697 -0.52817 -0.50238 -0.48861 Alpha occ. eigenvalues -- -0.46371 -0.45456 -0.45197 -0.44141 -0.42632 Alpha occ. eigenvalues -- -0.40709 -0.35419 -0.33477 Alpha virt. eigenvalues -- 0.00292 0.01329 0.03234 0.03634 0.03687 Alpha virt. eigenvalues -- 0.05769 0.06377 0.07009 0.07653 0.08224 Alpha virt. eigenvalues -- 0.09597 0.10340 0.10604 0.12583 0.12796 Alpha virt. eigenvalues -- 0.13554 0.14281 0.14779 0.15460 0.16475 Alpha virt. eigenvalues -- 0.17367 0.18015 0.18696 0.19064 0.20123 Alpha virt. eigenvalues -- 0.21246 0.21697 0.22228 0.23828 0.24149 Alpha virt. eigenvalues -- 0.24888 0.25223 0.25524 0.25822 0.26533 Alpha virt. eigenvalues -- 0.27001 0.27431 0.28278 0.28525 0.28750 Alpha virt. eigenvalues -- 0.29860 0.30109 0.30910 0.31042 0.31336 Alpha virt. eigenvalues -- 0.31930 0.32387 0.32559 0.33229 0.34128 Alpha virt. eigenvalues -- 0.34800 0.34994 0.35227 0.36739 0.37256 Alpha virt. eigenvalues -- 0.37885 0.38214 0.38967 0.39549 0.40095 Alpha virt. eigenvalues -- 0.40729 0.41453 0.41730 0.42744 0.42790 Alpha virt. eigenvalues -- 0.43627 0.43833 0.44820 0.45384 0.45632 Alpha virt. eigenvalues -- 0.46499 0.47038 0.47945 0.48604 0.49336 Alpha virt. eigenvalues -- 0.50367 0.50845 0.51661 0.53011 0.53523 Alpha virt. eigenvalues -- 0.53707 0.55227 0.56083 0.56369 0.56874 Alpha virt. eigenvalues -- 0.57713 0.58605 0.59628 0.60629 0.61128 Alpha virt. eigenvalues -- 0.61910 0.62906 0.64152 0.64407 0.65631 Alpha virt. eigenvalues -- 0.66831 0.67932 0.68420 0.69008 0.70275 Alpha virt. eigenvalues -- 0.70460 0.71024 0.71604 0.72656 0.73364 Alpha virt. eigenvalues -- 0.73689 0.74245 0.75537 0.76120 0.76489 Alpha virt. eigenvalues -- 0.78078 0.78314 0.78659 0.80533 0.80639 Alpha virt. eigenvalues -- 0.81103 0.82244 0.83174 0.83443 0.84759 Alpha virt. eigenvalues -- 0.87247 0.87706 0.91001 0.91839 0.92040 Alpha virt. eigenvalues -- 0.94298 0.96368 0.97411 0.97767 0.99290 Alpha virt. eigenvalues -- 1.02359 1.03124 1.04868 1.05923 1.06653 Alpha virt. eigenvalues -- 1.08481 1.10234 1.11751 1.12844 1.13451 Alpha virt. eigenvalues -- 1.15249 1.16502 1.19852 1.20294 1.22224 Alpha virt. eigenvalues -- 1.23037 1.23357 1.24825 1.26407 1.26927 Alpha virt. eigenvalues -- 1.28038 1.29742 1.31230 1.32266 1.33720 Alpha virt. eigenvalues -- 1.34320 1.36554 1.37685 1.38443 1.39366 Alpha virt. eigenvalues -- 1.40283 1.41229 1.44555 1.44999 1.46509 Alpha virt. eigenvalues -- 1.48518 1.49946 1.51462 1.53040 1.54282 Alpha virt. eigenvalues -- 1.58763 1.59007 1.61370 1.62754 1.63431 Alpha virt. eigenvalues -- 1.65413 1.65609 1.66560 1.66658 1.67779 Alpha virt. eigenvalues -- 1.69536 1.71082 1.72740 1.73518 1.77262 Alpha virt. eigenvalues -- 1.78552 1.79557 1.84773 1.86999 1.89353 Alpha virt. eigenvalues -- 1.90058 1.93221 1.95243 1.97356 2.01495 Alpha virt. eigenvalues -- 2.02106 2.03859 2.08881 2.10264 2.13165 Alpha virt. eigenvalues -- 2.15148 2.17325 2.20093 2.23421 2.24923 Alpha virt. eigenvalues -- 2.28286 2.30733 2.34313 2.37223 2.39920 Alpha virt. eigenvalues -- 2.43645 2.48141 2.49685 2.54513 2.56186 Alpha virt. eigenvalues -- 2.59654 2.65186 2.67138 2.70017 2.72328 Alpha virt. eigenvalues -- 2.76544 2.76957 2.79525 2.81596 2.82987 Alpha virt. eigenvalues -- 2.84609 2.86309 2.87239 2.89266 2.90494 Alpha virt. eigenvalues -- 2.93083 2.94895 2.95136 2.96598 3.00071 Alpha virt. eigenvalues -- 3.01253 3.03407 3.04544 3.05572 3.06828 Alpha virt. eigenvalues -- 3.07915 3.09138 3.11796 3.12635 3.15147 Alpha virt. eigenvalues -- 3.15798 3.16284 3.17154 3.19631 3.21800 Alpha virt. eigenvalues -- 3.22413 3.24160 3.25216 3.26643 3.28067 Alpha virt. eigenvalues -- 3.28295 3.31354 3.34670 3.36535 3.37641 Alpha virt. eigenvalues -- 3.38147 3.39358 3.40447 3.42380 3.43084 Alpha virt. eigenvalues -- 3.44622 3.47245 3.48066 3.48703 3.49546 Alpha virt. eigenvalues -- 3.51573 3.53819 3.54643 3.55550 3.56691 Alpha virt. eigenvalues -- 3.58061 3.60056 3.61225 3.63221 3.66070 Alpha virt. eigenvalues -- 3.67256 3.68734 3.70936 3.73336 3.74604 Alpha virt. eigenvalues -- 3.76673 3.79681 3.81962 3.85250 3.86287 Alpha virt. eigenvalues -- 3.86970 3.90303 3.90351 3.92412 3.94588 Alpha virt. eigenvalues -- 3.96625 3.97895 4.00035 4.00946 4.02595 Alpha virt. eigenvalues -- 4.03204 4.04368 4.05756 4.07863 4.08294 Alpha virt. eigenvalues -- 4.10104 4.11709 4.12347 4.13900 4.14620 Alpha virt. eigenvalues -- 4.16390 4.19514 4.20324 4.22997 4.23892 Alpha virt. eigenvalues -- 4.24388 4.25822 4.26756 4.29461 4.31439 Alpha virt. eigenvalues -- 4.33995 4.35095 4.38241 4.40408 4.41770 Alpha virt. eigenvalues -- 4.44657 4.46394 4.48593 4.49850 4.53044 Alpha virt. eigenvalues -- 4.57657 4.59483 4.64686 4.66645 4.67613 Alpha virt. eigenvalues -- 4.68949 4.72026 4.73569 4.75875 4.77023 Alpha virt. eigenvalues -- 4.80045 4.81844 4.84748 4.86394 4.90802 Alpha virt. eigenvalues -- 4.93432 5.00100 5.00713 5.03518 5.07556 Alpha virt. eigenvalues -- 5.09131 5.12691 5.13110 5.15574 5.19442 Alpha virt. eigenvalues -- 5.20800 5.23613 5.24853 5.27526 5.27971 Alpha virt. eigenvalues -- 5.31099 5.33128 5.34618 5.35832 5.37535 Alpha virt. eigenvalues -- 5.39885 5.42048 5.43024 5.45921 5.49877 Alpha virt. eigenvalues -- 5.53377 5.60688 5.62195 5.63359 5.64672 Alpha virt. eigenvalues -- 5.65764 5.67837 5.71066 5.73182 5.75604 Alpha virt. eigenvalues -- 5.79225 5.81519 6.00308 6.18636 6.20998 Alpha virt. eigenvalues -- 6.41224 6.52264 6.56722 6.60860 6.68473 Alpha virt. eigenvalues -- 6.72247 6.75903 6.90902 6.92620 6.96968 Alpha virt. eigenvalues -- 7.13440 7.21386 7.28100 7.43875 7.63259 Alpha virt. eigenvalues -- 23.34457 23.43203 23.67700 23.83353 23.91577 Alpha virt. eigenvalues -- 44.51606 44.63058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.762532 -0.132315 -0.003342 0.008473 -0.007202 0.050344 2 C -0.132315 5.831035 -0.378313 -0.025087 0.039907 0.140318 3 C -0.003342 -0.378313 6.927624 0.298748 0.331223 -0.247553 4 H 0.008473 -0.025087 0.298748 0.380767 -0.013638 -0.046426 5 H -0.007202 0.039907 0.331223 -0.013638 0.410476 0.017122 6 C 0.050344 0.140318 -0.247553 -0.046426 0.017122 5.743581 7 O -0.004797 0.014122 -0.041632 0.010810 -0.006328 -0.162661 8 H -0.011250 0.011188 0.005252 0.015825 0.000148 -0.022431 9 C 0.005260 -0.033987 0.071104 -0.046280 -0.013944 -0.163798 10 H 0.000011 0.001346 -0.016849 0.005354 -0.009656 -0.045134 11 H -0.000640 0.006660 -0.027382 -0.012473 0.003139 -0.026290 12 H 0.000200 -0.001314 0.002405 0.000470 -0.001444 -0.030106 13 C 0.032078 -0.178856 -0.131437 0.023685 -0.059238 -0.012046 14 H -0.004171 -0.042506 0.011767 -0.000600 -0.001285 -0.015723 15 H -0.005946 -0.034341 -0.001070 -0.001472 -0.011501 0.000160 16 H -0.014083 -0.022125 0.000211 -0.000807 0.000050 -0.000350 17 H -0.000623 0.030093 -0.073531 0.006658 -0.009918 0.351389 7 8 9 10 11 12 1 O -0.004797 -0.011250 0.005260 0.000011 -0.000640 0.000200 2 C 0.014122 0.011188 -0.033987 0.001346 0.006660 -0.001314 3 C -0.041632 0.005252 0.071104 -0.016849 -0.027382 0.002405 4 H 0.010810 0.015825 -0.046280 0.005354 -0.012473 0.000470 5 H -0.006328 0.000148 -0.013944 -0.009656 0.003139 -0.001444 6 C -0.162661 -0.022431 -0.163798 -0.045134 -0.026290 -0.030106 7 O 8.760762 0.167950 0.038756 -0.002313 -0.004478 -0.006134 8 H 0.167950 0.508803 -0.025326 -0.002597 -0.000518 0.003526 9 C 0.038756 -0.025326 6.317510 0.410920 0.404207 0.400136 10 H -0.002313 -0.002597 0.410920 0.316836 0.022109 0.024139 11 H -0.004478 -0.000518 0.404207 0.022109 0.320764 0.019199 12 H -0.006134 0.003526 0.400136 0.024139 0.019199 0.300774 13 C -0.005918 0.008199 -0.005190 0.000694 -0.000256 0.000007 14 H 0.001253 -0.000963 -0.000360 0.000053 0.000065 -0.000050 15 H 0.000171 -0.000384 0.000245 0.000052 0.000036 -0.000003 16 H -0.000457 0.000024 0.000029 -0.000006 0.000019 -0.000011 17 H -0.118331 0.027882 -0.057703 -0.002559 -0.002902 -0.002437 13 14 15 16 17 1 O 0.032078 -0.004171 -0.005946 -0.014083 -0.000623 2 C -0.178856 -0.042506 -0.034341 -0.022125 0.030093 3 C -0.131437 0.011767 -0.001070 0.000211 -0.073531 4 H 0.023685 -0.000600 -0.001472 -0.000807 0.006658 5 H -0.059238 -0.001285 -0.011501 0.000050 -0.009918 6 C -0.012046 -0.015723 0.000160 -0.000350 0.351389 7 O -0.005918 0.001253 0.000171 -0.000457 -0.118331 8 H 0.008199 -0.000963 -0.000384 0.000024 0.027882 9 C -0.005190 -0.000360 0.000245 0.000029 -0.057703 10 H 0.000694 0.000053 0.000052 -0.000006 -0.002559 11 H -0.000256 0.000065 0.000036 0.000019 -0.002902 12 H 0.000007 -0.000050 -0.000003 -0.000011 -0.002437 13 C 6.143812 0.386701 0.415395 0.396967 -0.001056 14 H 0.386701 0.370536 0.008463 0.014783 0.001811 15 H 0.415395 0.008463 0.353954 0.022039 -0.000775 16 H 0.396967 0.014783 0.022039 0.313497 -0.000035 17 H -0.001056 0.001811 -0.000775 -0.000035 0.483376 Mulliken charges: 1 1 O -0.674527 2 C 0.774173 3 C -0.727226 4 H 0.395995 5 H 0.332090 6 C 0.469605 7 O -0.640775 8 H 0.314673 9 C -1.301580 10 H 0.297602 11 H 0.298741 12 H 0.290642 13 C -1.013539 14 H 0.270226 15 H 0.254978 16 H 0.290259 17 H 0.368663 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.674527 2 C 0.774173 3 C 0.000860 6 C 0.838268 7 O -0.326102 9 C -0.414595 13 C -0.198076 Electronic spatial extent (au): = 939.0654 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0297 Y= -4.5797 Z= 1.0887 Tot= 4.8187 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9935 YY= -49.6266 ZZ= -43.2759 XY= -0.9876 XZ= 2.4396 YZ= 1.7564 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9718 YY= -3.6613 ZZ= 2.6894 XY= -0.9876 XZ= 2.4396 YZ= 1.7564 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.0539 YYY= -51.2384 ZZZ= 13.0886 XYY= -3.8723 XXY= -29.5651 XXZ= 9.4285 XZZ= -5.1224 YZZ= -15.0848 YYZ= 6.5812 XYZ= 3.9282 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -792.8744 YYYY= -278.9954 ZZZZ= -119.9098 XXXY= -17.8676 XXXZ= 7.3632 YYYX= -7.6424 YYYZ= 18.7751 ZZZX= 8.3080 ZZZY= 18.0338 XXYY= -212.6808 XXZZ= -156.6775 YYZZ= -74.2678 XXYZ= 11.7911 YYXZ= 7.4183 ZZXY= -4.3824 N-N= 3.182747766998D+02 E-N=-1.446998215580D+03 KE= 3.453202100670D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.960 1.770 83.979 0.398 -4.378 74.408 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000309 0.000011483 0.000061159 2 6 0.000001894 0.000009316 0.000030958 3 6 0.000003723 0.000012958 0.000030099 4 1 0.000024256 -0.000050728 0.000020361 5 1 -0.000012255 0.000021442 0.000095276 6 6 -0.000003950 0.000086245 -0.000017069 7 8 -0.000039549 0.000021779 -0.000174558 8 1 -0.000043865 0.000059203 -0.000148850 9 6 0.000002888 -0.000013253 0.000052063 10 1 0.000027965 -0.000186780 0.000086796 11 1 0.000045552 0.000081782 0.000244543 12 1 0.000008129 0.000077664 -0.000015125 13 6 0.000171083 -0.000167406 0.000245852 14 1 -0.000211413 -0.000677375 -0.000471551 15 1 0.000356242 0.000358237 -0.000451822 16 1 -0.000333817 0.000140628 0.000435776 17 1 0.000003426 0.000214804 -0.000023909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677375 RMS 0.000191943 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 40 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 2.69568 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.630509 1.492437 -0.680958 2 6 0 1.419732 0.343860 -0.344627 3 6 0 0.090857 -0.297811 -0.661578 4 1 0 -0.177992 -0.056307 -1.691381 5 1 0 0.134546 -1.378461 -0.540569 6 6 0 -0.995915 0.274754 0.263556 7 8 0 -1.155589 1.668289 0.059484 8 1 0 -0.291205 2.059235 -0.118345 9 6 0 -2.334433 -0.383640 0.000174 10 1 0 -2.631582 -0.212701 -1.035112 11 1 0 -2.279071 -1.456546 0.180080 12 1 0 -3.094354 0.041558 0.654370 13 6 0 2.418873 -0.417640 0.480341 14 1 0 2.189537 -0.222287 1.532580 15 1 0 2.353590 -1.490966 0.318874 16 1 0 3.423397 -0.053368 0.279135 17 1 0 -0.700897 0.089592 1.303977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215226 0.000000 3 C 2.361333 1.509340 0.000000 4 H 2.586550 2.127581 1.091374 0.000000 5 H 3.240319 2.157889 1.088281 1.780489 0.000000 6 C 3.045154 2.491990 1.537783 2.144849 2.158166 7 O 2.888169 2.923986 2.437028 2.644892 3.362617 8 H 2.081052 2.433314 2.448824 2.638708 3.489597 9 C 4.438960 3.839518 2.515415 2.760207 2.716234 10 H 4.604165 4.147249 2.749263 2.544651 3.042209 11 H 4.972193 4.147038 2.769045 3.142860 2.520115 12 H 5.119813 4.633180 3.463013 3.743968 3.724262 13 C 2.370344 1.502910 2.595765 3.404504 2.680220 14 H 2.855265 2.106426 3.037184 4.003332 3.139692 15 H 3.228499 2.163079 2.739501 3.536704 2.382321 16 H 2.554553 2.135777 3.471385 4.105234 3.639275 17 H 3.367996 2.698076 2.154150 3.044157 2.501098 6 7 8 9 10 6 C 0.000000 7 O 1.417421 0.000000 8 H 1.956231 0.965205 0.000000 9 C 1.514755 2.367193 3.186921 0.000000 10 H 2.144658 2.629604 3.388144 1.090567 0.000000 11 H 2.156585 3.322853 4.049863 1.089293 1.774291 12 H 2.147222 2.599799 3.539175 1.089149 1.770072 13 C 3.491015 4.159928 3.719927 4.777618 5.276902 14 H 3.464762 4.115113 3.752996 4.779184 5.462263 15 H 3.786821 4.728901 4.448598 4.827556 5.321576 16 H 4.431504 4.896883 4.291777 5.774037 6.198016 17 H 1.097177 2.061018 2.463807 2.142963 3.047994 11 12 13 14 15 11 H 0.000000 12 H 1.770298 0.000000 13 C 4.820804 5.535054 0.000000 14 H 4.829192 5.362869 1.094515 0.000000 15 H 4.634867 5.669328 1.087364 1.763389 0.000000 16 H 5.873402 6.529234 1.087312 1.766938 1.792416 17 H 2.478774 2.480511 3.266286 2.916185 3.577496 16 17 16 H 0.000000 17 H 4.252122 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7808603 1.6732339 1.3984381 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.2704716893 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.630509 1.492437 -0.680958 2 C 2 1.9255 1.100 1.419732 0.343860 -0.344627 3 C 3 1.9255 1.100 0.090857 -0.297811 -0.661578 4 H 4 1.4430 1.100 -0.177992 -0.056307 -1.691381 5 H 5 1.4430 1.100 0.134546 -1.378461 -0.540569 6 C 6 1.9255 1.100 -0.995915 0.274754 0.263556 7 O 7 1.7500 1.100 -1.155589 1.668289 0.059484 8 H 8 1.4430 1.100 -0.291205 2.059235 -0.118345 9 C 9 1.9255 1.100 -2.334433 -0.383640 0.000174 10 H 10 1.4430 1.100 -2.631582 -0.212701 -1.035112 11 H 11 1.4430 1.100 -2.279071 -1.456546 0.180080 12 H 12 1.4430 1.100 -3.094354 0.041558 0.654370 13 C 13 1.9255 1.100 2.418873 -0.417640 0.480341 14 H 14 1.4430 1.100 2.189537 -0.222287 1.532580 15 H 15 1.4430 1.100 2.353590 -1.490966 0.318874 16 H 16 1.4430 1.100 3.423397 -0.053368 0.279135 17 H 17 1.4430 1.100 -0.700897 0.089592 1.303977 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.29D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000396 0.001440 -0.000249 Rot= 1.000000 0.000469 0.000121 0.000069 Ang= 0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5243052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1322. Iteration 1 A*A^-1 deviation from orthogonality is 1.46D-15 for 762 450. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1309. Iteration 1 A^-1*A deviation from orthogonality is 1.04D-15 for 1319 1303. Error on total polarization charges = 0.01160 SCF Done: E(RM062X) = -346.996120448 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.98085342D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63353 -19.62510 -10.64369 -10.60082 -10.54633 Alpha occ. eigenvalues -- -10.54243 -10.52726 -1.18726 -1.14863 -0.89927 Alpha occ. eigenvalues -- -0.84984 -0.80155 -0.68915 -0.63220 -0.60035 Alpha occ. eigenvalues -- -0.56043 -0.55698 -0.52815 -0.50233 -0.48865 Alpha occ. eigenvalues -- -0.46365 -0.45457 -0.45202 -0.44146 -0.42633 Alpha occ. eigenvalues -- -0.40714 -0.35414 -0.33473 Alpha virt. eigenvalues -- 0.00316 0.01328 0.03234 0.03638 0.03686 Alpha virt. eigenvalues -- 0.05764 0.06374 0.07010 0.07649 0.08242 Alpha virt. eigenvalues -- 0.09579 0.10345 0.10599 0.12593 0.12773 Alpha virt. eigenvalues -- 0.13561 0.14303 0.14762 0.15463 0.16464 Alpha virt. eigenvalues -- 0.17392 0.18035 0.18676 0.19093 0.20095 Alpha virt. eigenvalues -- 0.21250 0.21684 0.22205 0.23832 0.24136 Alpha virt. eigenvalues -- 0.24888 0.25229 0.25523 0.25824 0.26570 Alpha virt. eigenvalues -- 0.27037 0.27468 0.28237 0.28522 0.28742 Alpha virt. eigenvalues -- 0.29855 0.30078 0.30894 0.31129 0.31330 Alpha virt. eigenvalues -- 0.31947 0.32349 0.32529 0.33187 0.34175 Alpha virt. eigenvalues -- 0.34801 0.34941 0.35301 0.36773 0.37278 Alpha virt. eigenvalues -- 0.37888 0.38217 0.38955 0.39546 0.40139 Alpha virt. eigenvalues -- 0.40707 0.41484 0.41706 0.42703 0.42781 Alpha virt. eigenvalues -- 0.43708 0.43860 0.44753 0.45442 0.45677 Alpha virt. eigenvalues -- 0.46433 0.47086 0.47911 0.48613 0.49420 Alpha virt. eigenvalues -- 0.50321 0.50797 0.51619 0.52961 0.53560 Alpha virt. eigenvalues -- 0.53751 0.55191 0.55924 0.56356 0.56841 Alpha virt. eigenvalues -- 0.57898 0.58616 0.59587 0.60692 0.61164 Alpha virt. eigenvalues -- 0.61820 0.62959 0.64129 0.64458 0.65600 Alpha virt. eigenvalues -- 0.66865 0.67961 0.68461 0.69000 0.70252 Alpha virt. eigenvalues -- 0.70475 0.70998 0.71525 0.72649 0.73408 Alpha virt. eigenvalues -- 0.73717 0.74263 0.75498 0.76084 0.76457 Alpha virt. eigenvalues -- 0.78072 0.78339 0.78727 0.80463 0.80661 Alpha virt. eigenvalues -- 0.81100 0.82197 0.83307 0.83456 0.84581 Alpha virt. eigenvalues -- 0.87306 0.87750 0.91023 0.91818 0.91973 Alpha virt. eigenvalues -- 0.94222 0.96293 0.97417 0.97741 0.99251 Alpha virt. eigenvalues -- 1.02370 1.03173 1.04848 1.05978 1.06598 Alpha virt. eigenvalues -- 1.08561 1.10334 1.11739 1.12847 1.13497 Alpha virt. eigenvalues -- 1.15308 1.16473 1.19949 1.20200 1.22297 Alpha virt. eigenvalues -- 1.23016 1.23476 1.24872 1.26378 1.26903 Alpha virt. eigenvalues -- 1.28079 1.29984 1.31118 1.32178 1.33745 Alpha virt. eigenvalues -- 1.34400 1.36487 1.37759 1.38454 1.39310 Alpha virt. eigenvalues -- 1.40182 1.41104 1.44712 1.44935 1.46559 Alpha virt. eigenvalues -- 1.48485 1.49949 1.51493 1.53011 1.54217 Alpha virt. eigenvalues -- 1.58640 1.59071 1.61303 1.62744 1.63358 Alpha virt. eigenvalues -- 1.65476 1.65487 1.66508 1.66654 1.67756 Alpha virt. eigenvalues -- 1.69563 1.71137 1.72873 1.73537 1.77193 Alpha virt. eigenvalues -- 1.78520 1.79548 1.84761 1.87027 1.89343 Alpha virt. eigenvalues -- 1.90102 1.93151 1.95298 1.97280 2.01492 Alpha virt. eigenvalues -- 2.02057 2.03956 2.08971 2.10289 2.13136 Alpha virt. eigenvalues -- 2.15168 2.17296 2.20159 2.23443 2.24879 Alpha virt. eigenvalues -- 2.28287 2.30705 2.34341 2.37135 2.39970 Alpha virt. eigenvalues -- 2.43415 2.48192 2.49498 2.54736 2.56116 Alpha virt. eigenvalues -- 2.59714 2.65173 2.67188 2.70120 2.72404 Alpha virt. eigenvalues -- 2.76332 2.76887 2.79474 2.81805 2.82908 Alpha virt. eigenvalues -- 2.84484 2.86380 2.87344 2.89308 2.90661 Alpha virt. eigenvalues -- 2.93165 2.94880 2.95232 2.96608 3.00003 Alpha virt. eigenvalues -- 3.01049 3.03413 3.04560 3.05540 3.06886 Alpha virt. eigenvalues -- 3.07957 3.09196 3.11879 3.12605 3.15168 Alpha virt. eigenvalues -- 3.15706 3.16307 3.17223 3.19781 3.21730 Alpha virt. eigenvalues -- 3.22421 3.24178 3.25202 3.26603 3.27985 Alpha virt. eigenvalues -- 3.28358 3.31488 3.34748 3.36509 3.37706 Alpha virt. eigenvalues -- 3.38159 3.39341 3.40481 3.42395 3.43113 Alpha virt. eigenvalues -- 3.44650 3.47215 3.48101 3.48699 3.49549 Alpha virt. eigenvalues -- 3.51526 3.53777 3.54681 3.55579 3.56832 Alpha virt. eigenvalues -- 3.58124 3.60025 3.61169 3.63254 3.65936 Alpha virt. eigenvalues -- 3.67143 3.68672 3.71127 3.73274 3.74661 Alpha virt. eigenvalues -- 3.76666 3.79827 3.81900 3.85204 3.86237 Alpha virt. eigenvalues -- 3.86975 3.90242 3.90513 3.92401 3.94611 Alpha virt. eigenvalues -- 3.96595 3.97940 3.99997 4.00925 4.02687 Alpha virt. eigenvalues -- 4.03042 4.04362 4.05657 4.08012 4.08221 Alpha virt. eigenvalues -- 4.10029 4.11845 4.12283 4.13840 4.14642 Alpha virt. eigenvalues -- 4.16374 4.19474 4.20317 4.23034 4.23949 Alpha virt. eigenvalues -- 4.24385 4.25733 4.26757 4.29575 4.31398 Alpha virt. eigenvalues -- 4.33964 4.35087 4.38478 4.40421 4.41808 Alpha virt. eigenvalues -- 4.44353 4.46393 4.48561 4.49871 4.53048 Alpha virt. eigenvalues -- 4.57623 4.59512 4.64638 4.66692 4.67601 Alpha virt. eigenvalues -- 4.69067 4.72117 4.73749 4.75796 4.77009 Alpha virt. eigenvalues -- 4.80029 4.81881 4.84731 4.86405 4.90798 Alpha virt. eigenvalues -- 4.93339 5.00072 5.00827 5.03462 5.07570 Alpha virt. eigenvalues -- 5.09105 5.12687 5.13102 5.15597 5.19449 Alpha virt. eigenvalues -- 5.20721 5.23657 5.24975 5.27656 5.27888 Alpha virt. eigenvalues -- 5.31099 5.33159 5.34643 5.35825 5.37465 Alpha virt. eigenvalues -- 5.39943 5.42053 5.42845 5.46088 5.49949 Alpha virt. eigenvalues -- 5.53489 5.60663 5.62120 5.63362 5.64683 Alpha virt. eigenvalues -- 5.65787 5.67762 5.71070 5.73198 5.75599 Alpha virt. eigenvalues -- 5.79271 5.81576 6.00310 6.18742 6.21004 Alpha virt. eigenvalues -- 6.41243 6.52252 6.56785 6.60869 6.68436 Alpha virt. eigenvalues -- 6.72251 6.75937 6.90924 6.92621 6.96976 Alpha virt. eigenvalues -- 7.13503 7.21352 7.28060 7.43883 7.63250 Alpha virt. eigenvalues -- 23.34544 23.43129 23.67588 23.83545 23.91584 Alpha virt. eigenvalues -- 44.51745 44.63052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.764752 -0.134687 -0.003820 0.007894 -0.007229 0.051529 2 C -0.134687 5.831481 -0.370880 -0.024510 0.040145 0.138906 3 C -0.003820 -0.370880 6.930330 0.296083 0.331532 -0.249164 4 H 0.007894 -0.024510 0.296083 0.383398 -0.013864 -0.046743 5 H -0.007229 0.040145 0.331532 -0.013864 0.412628 0.015637 6 C 0.051529 0.138906 -0.249164 -0.046743 0.015637 5.745704 7 O -0.004402 0.013745 -0.042712 0.010974 -0.006460 -0.161862 8 H -0.011969 0.011245 0.005161 0.016329 0.000098 -0.022757 9 C 0.005262 -0.033766 0.070983 -0.046255 -0.014086 -0.162738 10 H 0.000006 0.001216 -0.016891 0.005301 -0.009667 -0.044875 11 H -0.000619 0.006596 -0.027109 -0.012541 0.003007 -0.026463 12 H 0.000202 -0.001320 0.002368 0.000481 -0.001342 -0.030144 13 C 0.033943 -0.186255 -0.138352 0.024781 -0.060530 -0.010548 14 H -0.004062 -0.042448 0.012443 -0.000660 -0.001162 -0.016273 15 H -0.006220 -0.033670 -0.000785 -0.001571 -0.011375 0.000177 16 H -0.014557 -0.021444 0.000142 -0.000729 0.000036 -0.000341 17 H -0.000795 0.030014 -0.073842 0.006564 -0.009407 0.350386 7 8 9 10 11 12 1 O -0.004402 -0.011969 0.005262 0.000006 -0.000619 0.000202 2 C 0.013745 0.011245 -0.033766 0.001216 0.006596 -0.001320 3 C -0.042712 0.005161 0.070983 -0.016891 -0.027109 0.002368 4 H 0.010974 0.016329 -0.046255 0.005301 -0.012541 0.000481 5 H -0.006460 0.000098 -0.014086 -0.009667 0.003007 -0.001342 6 C -0.161862 -0.022757 -0.162738 -0.044875 -0.026463 -0.030144 7 O 8.762394 0.167759 0.039929 -0.002480 -0.004420 -0.006403 8 H 0.167759 0.509042 -0.025383 -0.002618 -0.000531 0.003545 9 C 0.039929 -0.025383 6.315900 0.410730 0.404481 0.400518 10 H -0.002480 -0.002618 0.410730 0.316740 0.022169 0.024113 11 H -0.004420 -0.000531 0.404481 0.022169 0.320795 0.019181 12 H -0.006403 0.003545 0.400518 0.024113 0.019181 0.300848 13 C -0.006262 0.008479 -0.005323 0.000678 -0.000230 0.000007 14 H 0.001283 -0.000994 -0.000372 0.000055 0.000073 -0.000056 15 H 0.000183 -0.000393 0.000263 0.000053 0.000025 -0.000000 16 H -0.000472 0.000040 0.000026 -0.000006 0.000017 -0.000011 17 H -0.119561 0.028158 -0.057625 -0.002601 -0.003074 -0.002594 13 14 15 16 17 1 O 0.033943 -0.004062 -0.006220 -0.014557 -0.000795 2 C -0.186255 -0.042448 -0.033670 -0.021444 0.030014 3 C -0.138352 0.012443 -0.000785 0.000142 -0.073842 4 H 0.024781 -0.000660 -0.001571 -0.000729 0.006564 5 H -0.060530 -0.001162 -0.011375 0.000036 -0.009407 6 C -0.010548 -0.016273 0.000177 -0.000341 0.350386 7 O -0.006262 0.001283 0.000183 -0.000472 -0.119561 8 H 0.008479 -0.000994 -0.000393 0.000040 0.028158 9 C -0.005323 -0.000372 0.000263 0.000026 -0.057625 10 H 0.000678 0.000055 0.000053 -0.000006 -0.002601 11 H -0.000230 0.000073 0.000025 0.000017 -0.003074 12 H 0.000007 -0.000056 -0.000000 -0.000011 -0.002594 13 C 6.156919 0.385470 0.414999 0.397037 -0.000991 14 H 0.385470 0.371540 0.008318 0.014633 0.001707 15 H 0.414999 0.008318 0.353757 0.021548 -0.000823 16 H 0.397037 0.014633 0.021548 0.315297 0.000000 17 H -0.000991 0.001707 -0.000823 0.000000 0.485398 Mulliken charges: 1 1 O -0.675226 2 C 0.775635 3 C -0.725488 4 H 0.395068 5 H 0.332038 6 C 0.469568 7 O -0.641232 8 H 0.314788 9 C -1.302544 10 H 0.298076 11 H 0.298642 12 H 0.290609 13 C -1.013821 14 H 0.270506 15 H 0.255516 16 H 0.288782 17 H 0.369084 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.675226 2 C 0.775635 3 C 0.001618 6 C 0.838652 7 O -0.326444 9 C -0.415218 13 C -0.199017 Electronic spatial extent (au): = 939.3492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0337 Y= -4.5851 Z= 1.0941 Tot= 4.8258 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0181 YY= -49.6318 ZZ= -43.2611 XY= -0.9938 XZ= 2.4017 YZ= 1.7597 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9523 YY= -3.6615 ZZ= 2.7092 XY= -0.9938 XZ= 2.4017 YZ= 1.7597 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.0543 YYY= -51.3221 ZZZ= 13.1223 XYY= -3.8084 XXY= -29.6294 XXZ= 9.4747 XZZ= -5.1250 YZZ= -15.1220 YYZ= 6.5800 XYZ= 3.8579 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -793.2945 YYYY= -279.6603 ZZZZ= -119.4289 XXXY= -17.4040 XXXZ= 7.5182 YYYX= -7.3131 YYYZ= 18.9932 ZZZX= 8.2776 ZZZY= 18.1933 XXYY= -212.7491 XXZZ= -156.7135 YYZZ= -74.2427 XXYZ= 11.9289 YYXZ= 7.2462 ZZXY= -4.2944 N-N= 3.182704716893D+02 E-N=-1.446990476778D+03 KE= 3.453203621396D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.933 1.755 84.028 0.406 -4.388 74.401 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000005685 0.000009562 0.000059605 2 6 -0.000001232 0.000007027 0.000032081 3 6 0.000002152 0.000006113 0.000035452 4 1 0.000024109 -0.000066242 0.000026870 5 1 -0.000008449 0.000017116 0.000109085 6 6 -0.000003894 0.000083334 -0.000014211 7 8 -0.000038068 0.000021176 -0.000171041 8 1 -0.000036885 0.000052164 -0.000155357 9 6 -0.000000025 -0.000003985 0.000053110 10 1 0.000021730 -0.000167737 0.000077457 11 1 0.000036970 0.000076762 0.000230942 12 1 0.000004111 0.000079748 -0.000012262 13 6 0.000179146 -0.000168148 0.000255965 14 1 -0.000196770 -0.000690853 -0.000494575 15 1 0.000366037 0.000396351 -0.000446964 16 1 -0.000343242 0.000134145 0.000434245 17 1 -0.000000003 0.000213467 -0.000020402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000690853 RMS 0.000195178 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 40 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09966 NET REACTION COORDINATE UP TO THIS POINT = 2.79534 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.629994 1.493559 -0.677734 2 6 0 1.420145 0.344220 -0.343463 3 6 0 0.091044 -0.297605 -0.659430 4 1 0 -0.176721 -0.059466 -1.690338 5 1 0 0.134253 -1.377912 -0.535095 6 6 0 -0.996303 0.278491 0.262650 7 8 0 -1.157624 1.670688 0.051044 8 1 0 -0.293033 2.061712 -0.125773 9 6 0 -2.333941 -0.383219 0.003348 10 1 0 -2.630983 -0.220266 -1.033246 11 1 0 -2.277255 -1.454706 0.191097 12 1 0 -3.094604 0.045701 0.654230 13 6 0 2.419874 -0.419991 0.477801 14 1 0 2.175179 -0.249743 1.531053 15 1 0 2.368714 -1.490734 0.294405 16 1 0 3.422096 -0.040110 0.295440 17 1 0 -0.700835 0.099382 1.304012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215217 0.000000 3 C 2.361561 1.509399 0.000000 4 H 2.588720 2.127679 1.091412 0.000000 5 H 3.240823 2.157772 1.088296 1.780335 0.000000 6 C 3.042721 2.492171 1.537674 2.144782 2.158292 7 O 2.886747 2.925756 2.436827 2.643485 3.362509 8 H 2.079781 2.435599 2.449221 2.638330 3.490148 9 C 4.438349 3.839610 2.515383 2.761699 2.715016 10 H 4.606464 4.148022 2.748664 2.545787 3.038887 11 H 4.971290 4.146403 2.769678 3.146226 2.519647 12 H 5.117836 4.633300 3.462935 3.744610 3.723800 13 C 2.370832 1.502648 2.594556 3.401928 2.677244 14 H 2.866194 2.106342 3.023925 3.993119 3.115624 15 H 3.224402 2.161878 2.742469 3.530860 2.386130 16 H 2.551635 2.136286 3.474765 4.110374 3.645465 17 H 3.362114 2.696790 2.154014 3.044021 2.502416 6 7 8 9 10 6 C 0.000000 7 O 1.417397 0.000000 8 H 1.955848 0.965237 0.000000 9 C 1.514718 2.367389 3.187423 0.000000 10 H 2.144828 2.631004 3.390715 1.090557 0.000000 11 H 2.156369 3.322841 4.050029 1.089287 1.774255 12 H 2.147183 2.599290 3.538575 1.089142 1.770102 13 C 3.493484 4.165519 3.725991 4.777573 5.275823 14 H 3.456324 4.121415 3.765629 4.762757 5.447541 15 H 3.801908 4.742244 4.458847 4.840069 5.326699 16 H 4.429993 4.894936 4.289203 5.773647 6.199810 17 H 1.097186 2.060968 2.461976 2.142817 3.048020 11 12 13 14 15 11 H 0.000000 12 H 1.770246 0.000000 13 C 4.818283 5.536918 0.000000 14 H 4.803289 5.350394 1.094623 0.000000 15 H 4.647257 5.686647 1.087540 1.762616 0.000000 16 H 5.873208 6.527134 1.087205 1.767905 1.792742 17 H 2.477674 2.480973 3.269739 2.906010 3.601376 16 17 16 H 0.000000 17 H 4.246791 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7807994 1.6740389 1.3971913 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.2676763837 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.629994 1.493559 -0.677734 2 C 2 1.9255 1.100 1.420145 0.344220 -0.343463 3 C 3 1.9255 1.100 0.091044 -0.297605 -0.659430 4 H 4 1.4430 1.100 -0.176721 -0.059466 -1.690338 5 H 5 1.4430 1.100 0.134253 -1.377912 -0.535095 6 C 6 1.9255 1.100 -0.996303 0.278491 0.262650 7 O 7 1.7500 1.100 -1.157624 1.670688 0.051044 8 H 8 1.4430 1.100 -0.293033 2.061712 -0.125773 9 C 9 1.9255 1.100 -2.333941 -0.383219 0.003348 10 H 10 1.4430 1.100 -2.630983 -0.220266 -1.033246 11 H 11 1.4430 1.100 -2.277255 -1.454706 0.191097 12 H 12 1.4430 1.100 -3.094604 0.045701 0.654230 13 C 13 1.9255 1.100 2.419874 -0.419991 0.477801 14 H 14 1.4430 1.100 2.175179 -0.249743 1.531053 15 H 15 1.4430 1.100 2.368714 -1.490734 0.294405 16 H 16 1.4430 1.100 3.422096 -0.040110 0.295440 17 H 17 1.4430 1.100 -0.700835 0.099382 1.304012 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.28D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000446 0.001437 -0.000151 Rot= 1.000000 0.000467 0.000123 0.000063 Ang= 0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5235123. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 82. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1292 999. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1300. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 1303 849. Error on total polarization charges = 0.01161 SCF Done: E(RM062X) = -346.996232957 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.98715333D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63357 -19.62502 -10.64367 -10.60074 -10.54630 Alpha occ. eigenvalues -- -10.54247 -10.52724 -1.18727 -1.14856 -0.89931 Alpha occ. eigenvalues -- -0.84992 -0.80148 -0.68907 -0.63220 -0.60038 Alpha occ. eigenvalues -- -0.56033 -0.55700 -0.52813 -0.50229 -0.48868 Alpha occ. eigenvalues -- -0.46359 -0.45458 -0.45207 -0.44149 -0.42635 Alpha occ. eigenvalues -- -0.40719 -0.35408 -0.33471 Alpha virt. eigenvalues -- 0.00340 0.01327 0.03234 0.03641 0.03687 Alpha virt. eigenvalues -- 0.05761 0.06371 0.07012 0.07643 0.08259 Alpha virt. eigenvalues -- 0.09560 0.10349 0.10595 0.12600 0.12749 Alpha virt. eigenvalues -- 0.13569 0.14320 0.14746 0.15467 0.16450 Alpha virt. eigenvalues -- 0.17418 0.18053 0.18660 0.19125 0.20070 Alpha virt. eigenvalues -- 0.21254 0.21676 0.22182 0.23835 0.24121 Alpha virt. eigenvalues -- 0.24891 0.25231 0.25526 0.25828 0.26606 Alpha virt. eigenvalues -- 0.27072 0.27505 0.28194 0.28520 0.28738 Alpha virt. eigenvalues -- 0.29830 0.30063 0.30874 0.31217 0.31324 Alpha virt. eigenvalues -- 0.31963 0.32312 0.32503 0.33145 0.34214 Alpha virt. eigenvalues -- 0.34797 0.34891 0.35380 0.36805 0.37300 Alpha virt. eigenvalues -- 0.37880 0.38233 0.38946 0.39549 0.40181 Alpha virt. eigenvalues -- 0.40691 0.41509 0.41699 0.42644 0.42786 Alpha virt. eigenvalues -- 0.43781 0.43883 0.44684 0.45507 0.45719 Alpha virt. eigenvalues -- 0.46351 0.47125 0.47868 0.48639 0.49515 Alpha virt. eigenvalues -- 0.50270 0.50750 0.51576 0.52915 0.53585 Alpha virt. eigenvalues -- 0.53792 0.55149 0.55748 0.56352 0.56810 Alpha virt. eigenvalues -- 0.58084 0.58633 0.59559 0.60711 0.61215 Alpha virt. eigenvalues -- 0.61736 0.63005 0.64107 0.64519 0.65565 Alpha virt. eigenvalues -- 0.66916 0.67986 0.68507 0.68999 0.70231 Alpha virt. eigenvalues -- 0.70492 0.70960 0.71464 0.72640 0.73450 Alpha virt. eigenvalues -- 0.73740 0.74284 0.75461 0.76050 0.76431 Alpha virt. eigenvalues -- 0.78064 0.78333 0.78816 0.80386 0.80691 Alpha virt. eigenvalues -- 0.81084 0.82150 0.83438 0.83461 0.84422 Alpha virt. eigenvalues -- 0.87355 0.87826 0.91018 0.91824 0.91895 Alpha virt. eigenvalues -- 0.94181 0.96227 0.97391 0.97738 0.99210 Alpha virt. eigenvalues -- 1.02322 1.03242 1.04808 1.06039 1.06548 Alpha virt. eigenvalues -- 1.08634 1.10417 1.11737 1.12855 1.13543 Alpha virt. eigenvalues -- 1.15367 1.16455 1.20041 1.20102 1.22360 Alpha virt. eigenvalues -- 1.22980 1.23622 1.24931 1.26324 1.26901 Alpha virt. eigenvalues -- 1.28109 1.30193 1.31072 1.32083 1.33774 Alpha virt. eigenvalues -- 1.34465 1.36403 1.37833 1.38469 1.39265 Alpha virt. eigenvalues -- 1.40074 1.41001 1.44833 1.44910 1.46611 Alpha virt. eigenvalues -- 1.48476 1.49952 1.51506 1.52993 1.54160 Alpha virt. eigenvalues -- 1.58479 1.59139 1.61254 1.62720 1.63298 Alpha virt. eigenvalues -- 1.65350 1.65541 1.66435 1.66692 1.67742 Alpha virt. eigenvalues -- 1.69587 1.71178 1.72985 1.73577 1.77112 Alpha virt. eigenvalues -- 1.78485 1.79542 1.84756 1.87059 1.89335 Alpha virt. eigenvalues -- 1.90155 1.93078 1.95349 1.97211 2.01502 Alpha virt. eigenvalues -- 2.02018 2.04051 2.09057 2.10320 2.13115 Alpha virt. eigenvalues -- 2.15181 2.17266 2.20232 2.23470 2.24843 Alpha virt. eigenvalues -- 2.28274 2.30678 2.34374 2.37049 2.40021 Alpha virt. eigenvalues -- 2.43157 2.48200 2.49327 2.54956 2.56056 Alpha virt. eigenvalues -- 2.59793 2.65167 2.67257 2.70231 2.72496 Alpha virt. eigenvalues -- 2.76115 2.76836 2.79433 2.81982 2.82864 Alpha virt. eigenvalues -- 2.84367 2.86430 2.87450 2.89352 2.90811 Alpha virt. eigenvalues -- 2.93232 2.94868 2.95337 2.96612 2.99945 Alpha virt. eigenvalues -- 3.00807 3.03418 3.04580 3.05509 3.06945 Alpha virt. eigenvalues -- 3.08025 3.09244 3.11958 3.12564 3.15181 Alpha virt. eigenvalues -- 3.15615 3.16327 3.17271 3.19930 3.21662 Alpha virt. eigenvalues -- 3.22431 3.24192 3.25199 3.26560 3.27897 Alpha virt. eigenvalues -- 3.28449 3.31633 3.34814 3.36476 3.37771 Alpha virt. eigenvalues -- 3.38187 3.39321 3.40517 3.42403 3.43139 Alpha virt. eigenvalues -- 3.44694 3.47178 3.48143 3.48693 3.49559 Alpha virt. eigenvalues -- 3.51476 3.53738 3.54707 3.55603 3.56991 Alpha virt. eigenvalues -- 3.58173 3.60014 3.61128 3.63274 3.65793 Alpha virt. eigenvalues -- 3.67013 3.68622 3.71339 3.73210 3.74722 Alpha virt. eigenvalues -- 3.76667 3.79945 3.81855 3.85152 3.86179 Alpha virt. eigenvalues -- 3.86975 3.90192 3.90701 3.92393 3.94638 Alpha virt. eigenvalues -- 3.96570 3.97985 3.99953 4.00899 4.02761 Alpha virt. eigenvalues -- 4.02908 4.04379 4.05576 4.08118 4.08166 Alpha virt. eigenvalues -- 4.09949 4.11964 4.12219 4.13768 4.14658 Alpha virt. eigenvalues -- 4.16362 4.19436 4.20303 4.23049 4.23861 Alpha virt. eigenvalues -- 4.24460 4.25649 4.26775 4.29713 4.31372 Alpha virt. eigenvalues -- 4.33915 4.35085 4.38705 4.40429 4.41856 Alpha virt. eigenvalues -- 4.44063 4.46388 4.48525 4.49903 4.53059 Alpha virt. eigenvalues -- 4.57590 4.59543 4.64574 4.66763 4.67585 Alpha virt. eigenvalues -- 4.69192 4.72187 4.73932 4.75704 4.77019 Alpha virt. eigenvalues -- 4.80001 4.81918 4.84728 4.86421 4.90783 Alpha virt. eigenvalues -- 4.93237 5.00055 5.00957 5.03417 5.07584 Alpha virt. eigenvalues -- 5.09070 5.12672 5.13103 5.15623 5.19451 Alpha virt. eigenvalues -- 5.20646 5.23705 5.25092 5.27791 5.27813 Alpha virt. eigenvalues -- 5.31116 5.33185 5.34664 5.35813 5.37409 Alpha virt. eigenvalues -- 5.39993 5.42017 5.42700 5.46263 5.49999 Alpha virt. eigenvalues -- 5.53581 5.60638 5.62041 5.63363 5.64705 Alpha virt. eigenvalues -- 5.65812 5.67698 5.71069 5.73217 5.75584 Alpha virt. eigenvalues -- 5.79301 5.81639 6.00309 6.18853 6.21015 Alpha virt. eigenvalues -- 6.41263 6.52241 6.56847 6.60869 6.68400 Alpha virt. eigenvalues -- 6.72253 6.75987 6.90952 6.92621 6.96987 Alpha virt. eigenvalues -- 7.13572 7.21324 7.28026 7.43892 7.63243 Alpha virt. eigenvalues -- 23.34626 23.43075 23.67449 23.83757 23.91591 Alpha virt. eigenvalues -- 44.51887 44.63047 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.767005 -0.136981 -0.004234 0.007213 -0.007253 0.052701 2 C -0.136981 5.831798 -0.363630 -0.023821 0.040178 0.137770 3 C -0.004234 -0.363630 6.933581 0.293491 0.332002 -0.250701 4 H 0.007213 -0.023821 0.293491 0.386138 -0.014188 -0.047142 5 H -0.007253 0.040178 0.332002 -0.014188 0.414666 0.014222 6 C 0.052701 0.137770 -0.250701 -0.047142 0.014222 5.747623 7 O -0.003985 0.013350 -0.043554 0.011082 -0.006596 -0.161269 8 H -0.012710 0.011302 0.005062 0.016857 0.000020 -0.023131 9 C 0.005269 -0.033577 0.070719 -0.046238 -0.014220 -0.161506 10 H 0.000005 0.001069 -0.016948 0.005253 -0.009678 -0.044646 11 H -0.000600 0.006563 -0.026803 -0.012602 0.002863 -0.026627 12 H 0.000203 -0.001329 0.002355 0.000487 -0.001236 -0.030193 13 C 0.035809 -0.193913 -0.145511 0.025973 -0.061870 -0.009280 14 H -0.003939 -0.042336 0.013081 -0.000730 -0.001017 -0.016751 15 H -0.006484 -0.033010 -0.000560 -0.001683 -0.011228 0.000171 16 H -0.015041 -0.020763 0.000084 -0.000645 0.000038 -0.000326 17 H -0.001011 0.030008 -0.074569 0.006524 -0.008889 0.349615 7 8 9 10 11 12 1 O -0.003985 -0.012710 0.005269 0.000005 -0.000600 0.000203 2 C 0.013350 0.011302 -0.033577 0.001069 0.006563 -0.001329 3 C -0.043554 0.005062 0.070719 -0.016948 -0.026803 0.002355 4 H 0.011082 0.016857 -0.046238 0.005253 -0.012602 0.000487 5 H -0.006596 0.000020 -0.014220 -0.009678 0.002863 -0.001236 6 C -0.161269 -0.023131 -0.161506 -0.044646 -0.026627 -0.030193 7 O 8.763753 0.167562 0.041127 -0.002578 -0.004389 -0.006688 8 H 0.167562 0.509368 -0.025481 -0.002635 -0.000540 0.003566 9 C 0.041127 -0.025481 6.314609 0.410523 0.404722 0.400894 10 H -0.002578 -0.002635 0.410523 0.316657 0.022222 0.024080 11 H -0.004389 -0.000540 0.404722 0.022222 0.320804 0.019175 12 H -0.006688 0.003566 0.400894 0.024080 0.019175 0.300955 13 C -0.006589 0.008757 -0.005471 0.000664 -0.000204 0.000009 14 H 0.001312 -0.001025 -0.000382 0.000056 0.000081 -0.000061 15 H 0.000194 -0.000403 0.000277 0.000054 0.000015 0.000002 16 H -0.000482 0.000055 0.000024 -0.000005 0.000016 -0.000011 17 H -0.120592 0.028422 -0.057723 -0.002666 -0.003203 -0.002756 13 14 15 16 17 1 O 0.035809 -0.003939 -0.006484 -0.015041 -0.001011 2 C -0.193913 -0.042336 -0.033010 -0.020763 0.030008 3 C -0.145511 0.013081 -0.000560 0.000084 -0.074569 4 H 0.025973 -0.000730 -0.001683 -0.000645 0.006524 5 H -0.061870 -0.001017 -0.011228 0.000038 -0.008889 6 C -0.009280 -0.016751 0.000171 -0.000326 0.349615 7 O -0.006589 0.001312 0.000194 -0.000482 -0.120592 8 H 0.008757 -0.001025 -0.000403 0.000055 0.028422 9 C -0.005471 -0.000382 0.000277 0.000024 -0.057723 10 H 0.000664 0.000056 0.000054 -0.000005 -0.002666 11 H -0.000204 0.000081 0.000015 0.000016 -0.003203 12 H 0.000009 -0.000061 0.000002 -0.000011 -0.002756 13 C 6.171042 0.384294 0.414587 0.396961 -0.000795 14 H 0.384294 0.372384 0.008165 0.014554 0.001565 15 H 0.414587 0.008165 0.353514 0.021086 -0.000863 16 H 0.396961 0.014554 0.021086 0.316958 0.000034 17 H -0.000795 0.001565 -0.000863 0.000034 0.487355 Mulliken charges: 1 1 O -0.675967 2 C 0.777322 3 C -0.723865 4 H 0.394032 5 H 0.332188 6 C 0.469471 7 O -0.641659 8 H 0.314954 9 C -1.303566 10 H 0.298574 11 H 0.298507 12 H 0.290549 13 C -1.014463 14 H 0.270749 15 H 0.256165 16 H 0.287464 17 H 0.369544 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.675967 2 C 0.777322 3 C 0.002355 6 C 0.839016 7 O -0.326705 9 C -0.415936 13 C -0.200085 Electronic spatial extent (au): = 939.6318 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0387 Y= -4.5911 Z= 1.0988 Tot= 4.8337 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0387 YY= -49.6384 ZZ= -43.2469 XY= -0.9999 XZ= 2.3630 YZ= 1.7616 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9360 YY= -3.6638 ZZ= 2.7278 XY= -0.9999 XZ= 2.3630 YZ= 1.7616 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.0440 YYY= -51.4083 ZZZ= 13.1471 XYY= -3.7410 XXY= -29.6915 XXZ= 9.5163 XZZ= -5.1247 YZZ= -15.1616 YYZ= 6.5753 XYZ= 3.7893 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -793.7464 YYYY= -280.3330 ZZZZ= -118.9444 XXXY= -16.9455 XXXZ= 7.6543 YYYX= -6.9730 YYYZ= 19.1987 ZZZX= 8.2291 ZZZY= 18.3416 XXYY= -212.8074 XXZZ= -156.7460 YYZZ= -74.2048 XXYZ= 12.0712 YYXZ= 7.0727 ZZXY= -4.2077 N-N= 3.182676763837D+02 E-N=-1.446985752659D+03 KE= 3.453205161760D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.906 1.738 84.078 0.413 -4.398 74.391 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000008624 0.000009501 0.000060330 2 6 -0.000003716 0.000004061 0.000036107 3 6 0.000001438 0.000001110 0.000039929 4 1 0.000025396 -0.000079095 0.000032983 5 1 -0.000005380 0.000013659 0.000122025 6 6 -0.000003964 0.000082685 -0.000011525 7 8 -0.000035440 0.000021857 -0.000171700 8 1 -0.000033053 0.000047689 -0.000159982 9 6 -0.000001607 0.000004186 0.000054286 10 1 0.000017202 -0.000152188 0.000069375 11 1 0.000030781 0.000072795 0.000219791 12 1 0.000000564 0.000082098 -0.000010433 13 6 0.000176669 -0.000172714 0.000275132 14 1 -0.000184613 -0.000699930 -0.000522992 15 1 0.000373322 0.000425713 -0.000447264 16 1 -0.000347265 0.000125409 0.000432753 17 1 -0.000001709 0.000213166 -0.000018814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000699930 RMS 0.000198717 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 40 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09965 NET REACTION COORDINATE UP TO THIS POINT = 2.89499 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.629312 1.494719 -0.674357 2 6 0 1.420507 0.344611 -0.342109 3 6 0 0.091259 -0.297547 -0.657054 4 1 0 -0.175375 -0.063070 -1.689131 5 1 0 0.134112 -1.377468 -0.529119 6 6 0 -0.996748 0.282190 0.261783 7 8 0 -1.159564 1.673025 0.042618 8 1 0 -0.294744 2.064027 -0.133307 9 6 0 -2.333556 -0.382639 0.006375 10 1 0 -2.630457 -0.227244 -1.031416 11 1 0 -2.275666 -1.452734 0.201541 12 1 0 -3.094942 0.049807 0.654063 13 6 0 2.420944 -0.422252 0.475322 14 1 0 2.161334 -0.277575 1.528904 15 1 0 2.384073 -1.489763 0.269930 16 1 0 3.420454 -0.027241 0.311871 17 1 0 -0.700944 0.109152 1.304085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215210 0.000000 3 C 2.361805 1.509455 0.000000 4 H 2.591016 2.127795 1.091447 0.000000 5 H 3.241322 2.157624 1.088316 1.780183 0.000000 6 C 3.040193 2.492329 1.537569 2.144743 2.158434 7 O 2.885078 2.927365 2.436649 2.642274 3.362438 8 H 2.078181 2.437636 2.449559 2.638063 3.490626 9 C 4.437588 3.839703 2.515374 2.763080 2.714005 10 H 4.608500 4.148791 2.748241 2.546953 3.036142 11 H 4.970264 4.145805 2.770195 3.149132 2.519238 12 H 5.115764 4.633416 3.462883 3.745286 3.723415 13 C 2.371333 1.502381 2.593310 3.399227 2.674124 14 H 2.877226 2.106331 3.010651 3.982709 3.091093 15 H 3.220012 2.160551 2.745482 3.524791 2.390275 16 H 2.548960 2.136763 3.477847 4.115250 3.651085 17 H 3.356206 2.695543 2.153847 3.043884 2.503597 6 7 8 9 10 6 C 0.000000 7 O 1.417379 0.000000 8 H 1.955466 0.965270 0.000000 9 C 1.514690 2.367557 3.187858 0.000000 10 H 2.144969 2.632128 3.392945 1.090554 0.000000 11 H 2.156206 3.322847 4.050158 1.089286 1.774228 12 H 2.147161 2.598921 3.538099 1.089136 1.770125 13 C 3.496063 4.171026 3.731885 4.777734 5.274935 14 H 3.448539 4.128227 3.778672 4.746911 5.433142 15 H 3.817046 4.755236 4.468566 4.852958 5.332257 16 H 4.428311 4.892849 4.286523 5.773064 6.201447 17 H 1.097195 2.060905 2.460209 2.142739 3.048073 11 12 13 14 15 11 H 0.000000 12 H 1.770202 0.000000 13 C 4.816119 5.538933 0.000000 14 H 4.778061 5.338629 1.094698 0.000000 15 H 4.660388 5.704159 1.087716 1.761825 0.000000 16 H 5.872818 6.524831 1.087093 1.768960 1.792992 17 H 2.476861 2.481385 3.273442 2.897023 3.625374 16 17 16 H 0.000000 17 H 4.241346 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7810492 1.6748447 1.3959572 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.2667352086 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.629312 1.494719 -0.674357 2 C 2 1.9255 1.100 1.420507 0.344611 -0.342109 3 C 3 1.9255 1.100 0.091259 -0.297547 -0.657054 4 H 4 1.4430 1.100 -0.175375 -0.063070 -1.689131 5 H 5 1.4430 1.100 0.134112 -1.377468 -0.529119 6 C 6 1.9255 1.100 -0.996748 0.282190 0.261783 7 O 7 1.7500 1.100 -1.159564 1.673025 0.042618 8 H 8 1.4430 1.100 -0.294744 2.064027 -0.133307 9 C 9 1.9255 1.100 -2.333556 -0.382639 0.006375 10 H 10 1.4430 1.100 -2.630457 -0.227244 -1.031416 11 H 11 1.4430 1.100 -2.275666 -1.452734 0.201541 12 H 12 1.4430 1.100 -3.094942 0.049807 0.654063 13 C 13 1.9255 1.100 2.420944 -0.422252 0.475322 14 H 14 1.4430 1.100 2.161334 -0.277575 1.528904 15 H 15 1.4430 1.100 2.384073 -1.489763 0.269930 16 H 16 1.4430 1.100 3.420454 -0.027241 0.311871 17 H 17 1.4430 1.100 -0.700944 0.109152 1.304085 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.28D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000491 0.001446 -0.000064 Rot= 1.000000 0.000458 0.000137 0.000065 Ang= 0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5203467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1298. Iteration 1 A*A^-1 deviation from orthogonality is 1.50D-15 for 1300 1137. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1298. Iteration 1 A^-1*A deviation from orthogonality is 1.42D-15 for 1155 227. Error on total polarization charges = 0.01162 SCF Done: E(RM062X) = -346.996347097 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10027808D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 8.40D-02 8.20D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 7.82D-03 2.33D-02. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 2.37D-04 2.12D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 2.38D-06 2.21D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 1.83D-08 1.62D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 1.13D-10 1.17D-06. 39 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 5.68D-13 5.73D-08. 2 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 2.39D-15 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 329 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63361 -19.62493 -10.64365 -10.60067 -10.54626 Alpha occ. eigenvalues -- -10.54250 -10.52722 -1.18728 -1.14849 -0.89934 Alpha occ. eigenvalues -- -0.84999 -0.80142 -0.68899 -0.63220 -0.60041 Alpha occ. eigenvalues -- -0.56023 -0.55702 -0.52810 -0.50226 -0.48870 Alpha occ. eigenvalues -- -0.46352 -0.45460 -0.45210 -0.44150 -0.42637 Alpha occ. eigenvalues -- -0.40723 -0.35402 -0.33468 Alpha virt. eigenvalues -- 0.00365 0.01327 0.03233 0.03643 0.03689 Alpha virt. eigenvalues -- 0.05758 0.06368 0.07013 0.07637 0.08275 Alpha virt. eigenvalues -- 0.09540 0.10354 0.10594 0.12606 0.12724 Alpha virt. eigenvalues -- 0.13579 0.14332 0.14732 0.15471 0.16435 Alpha virt. eigenvalues -- 0.17444 0.18069 0.18646 0.19161 0.20047 Alpha virt. eigenvalues -- 0.21258 0.21674 0.22158 0.23839 0.24104 Alpha virt. eigenvalues -- 0.24901 0.25229 0.25530 0.25832 0.26641 Alpha virt. eigenvalues -- 0.27107 0.27540 0.28151 0.28520 0.28737 Alpha virt. eigenvalues -- 0.29786 0.30065 0.30852 0.31280 0.31341 Alpha virt. eigenvalues -- 0.31978 0.32279 0.32483 0.33103 0.34244 Alpha virt. eigenvalues -- 0.34791 0.34847 0.35461 0.36834 0.37322 Alpha virt. eigenvalues -- 0.37862 0.38262 0.38939 0.39559 0.40216 Alpha virt. eigenvalues -- 0.40684 0.41526 0.41710 0.42585 0.42792 Alpha virt. eigenvalues -- 0.43829 0.43915 0.44621 0.45574 0.45759 Alpha virt. eigenvalues -- 0.46265 0.47148 0.47821 0.48675 0.49622 Alpha virt. eigenvalues -- 0.50217 0.50705 0.51534 0.52872 0.53600 Alpha virt. eigenvalues -- 0.53826 0.55103 0.55568 0.56358 0.56781 Alpha virt. eigenvalues -- 0.58239 0.58676 0.59548 0.60700 0.61249 Alpha virt. eigenvalues -- 0.61677 0.63041 0.64088 0.64590 0.65528 Alpha virt. eigenvalues -- 0.66987 0.68006 0.68552 0.69006 0.70213 Alpha virt. eigenvalues -- 0.70505 0.70913 0.71425 0.72625 0.73493 Alpha virt. eigenvalues -- 0.73757 0.74308 0.75424 0.76018 0.76416 Alpha virt. eigenvalues -- 0.78052 0.78315 0.78910 0.80311 0.80719 Alpha virt. eigenvalues -- 0.81052 0.82106 0.83457 0.83553 0.84289 Alpha virt. eigenvalues -- 0.87388 0.87946 0.90983 0.91813 0.91860 Alpha virt. eigenvalues -- 0.94178 0.96169 0.97338 0.97756 0.99172 Alpha virt. eigenvalues -- 1.02236 1.03309 1.04752 1.06105 1.06502 Alpha virt. eigenvalues -- 1.08700 1.10475 1.11751 1.12866 1.13591 Alpha virt. eigenvalues -- 1.15424 1.16449 1.20000 1.20127 1.22413 Alpha virt. eigenvalues -- 1.22942 1.23774 1.24999 1.26254 1.26916 Alpha virt. eigenvalues -- 1.28130 1.30306 1.31141 1.31994 1.33800 Alpha virt. eigenvalues -- 1.34508 1.36318 1.37903 1.38469 1.39240 Alpha virt. eigenvalues -- 1.39966 1.40917 1.44786 1.45057 1.46660 Alpha virt. eigenvalues -- 1.48493 1.49956 1.51500 1.52983 1.54116 Alpha virt. eigenvalues -- 1.58287 1.59214 1.61228 1.62669 1.63263 Alpha virt. eigenvalues -- 1.65209 1.65596 1.66371 1.66742 1.67739 Alpha virt. eigenvalues -- 1.69608 1.71207 1.73071 1.73637 1.77020 Alpha virt. eigenvalues -- 1.78446 1.79536 1.84757 1.87087 1.89336 Alpha virt. eigenvalues -- 1.90213 1.93003 1.95393 1.97147 2.01525 Alpha virt. eigenvalues -- 2.01993 2.04142 2.09139 2.10361 2.13102 Alpha virt. eigenvalues -- 2.15186 2.17240 2.20311 2.23501 2.24816 Alpha virt. eigenvalues -- 2.28249 2.30653 2.34412 2.36964 2.40074 Alpha virt. eigenvalues -- 2.42868 2.48149 2.49200 2.55168 2.56011 Alpha virt. eigenvalues -- 2.59889 2.65165 2.67341 2.70356 2.72599 Alpha virt. eigenvalues -- 2.75913 2.76790 2.79407 2.82116 2.82869 Alpha virt. eigenvalues -- 2.84258 2.86458 2.87555 2.89398 2.90941 Alpha virt. eigenvalues -- 2.93284 2.94859 2.95450 2.96607 2.99901 Alpha virt. eigenvalues -- 3.00529 3.03422 3.04599 3.05482 3.07004 Alpha virt. eigenvalues -- 3.08119 3.09281 3.12029 3.12512 3.15185 Alpha virt. eigenvalues -- 3.15529 3.16349 3.17303 3.20075 3.21595 Alpha virt. eigenvalues -- 3.22444 3.24208 3.25205 3.26515 3.27810 Alpha virt. eigenvalues -- 3.28559 3.31785 3.34866 3.36440 3.37833 Alpha virt. eigenvalues -- 3.38228 3.39298 3.40556 3.42403 3.43160 Alpha virt. eigenvalues -- 3.44753 3.47137 3.48192 3.48687 3.49582 Alpha virt. eigenvalues -- 3.51428 3.53699 3.54726 3.55624 3.57166 Alpha virt. eigenvalues -- 3.58206 3.60025 3.61103 3.63282 3.65647 Alpha virt. eigenvalues -- 3.66867 3.68587 3.71562 3.73147 3.74780 Alpha virt. eigenvalues -- 3.76678 3.80032 3.81830 3.85097 3.86119 Alpha virt. eigenvalues -- 3.86969 3.90155 3.90905 3.92392 3.94665 Alpha virt. eigenvalues -- 3.96550 3.98028 3.99905 4.00866 4.02695 Alpha virt. eigenvalues -- 4.02937 4.04416 4.05513 4.08049 4.08264 Alpha virt. eigenvalues -- 4.09866 4.12049 4.12170 4.13682 4.14666 Alpha virt. eigenvalues -- 4.16351 4.19398 4.20280 4.23031 4.23689 Alpha virt. eigenvalues -- 4.24571 4.25571 4.26806 4.29874 4.31368 Alpha virt. eigenvalues -- 4.33856 4.35083 4.38914 4.40431 4.41909 Alpha virt. eigenvalues -- 4.43809 4.46374 4.48487 4.49948 4.53074 Alpha virt. eigenvalues -- 4.57558 4.59576 4.64500 4.66850 4.67565 Alpha virt. eigenvalues -- 4.69320 4.72238 4.74114 4.75605 4.77047 Alpha virt. eigenvalues -- 4.79960 4.81954 4.84740 4.86439 4.90760 Alpha virt. eigenvalues -- 4.93130 5.00047 5.01106 5.03381 5.07594 Alpha virt. eigenvalues -- 5.09034 5.12650 5.13107 5.15649 5.19447 Alpha virt. eigenvalues -- 5.20579 5.23758 5.25202 5.27729 5.27948 Alpha virt. eigenvalues -- 5.31149 5.33207 5.34683 5.35795 5.37369 Alpha virt. eigenvalues -- 5.40038 5.41918 5.42621 5.46445 5.50027 Alpha virt. eigenvalues -- 5.53646 5.60617 5.61954 5.63362 5.64739 Alpha virt. eigenvalues -- 5.65838 5.67645 5.71065 5.73237 5.75561 Alpha virt. eigenvalues -- 5.79313 5.81707 6.00308 6.18966 6.21028 Alpha virt. eigenvalues -- 6.41282 6.52229 6.56910 6.60862 6.68365 Alpha virt. eigenvalues -- 6.72256 6.76049 6.90985 6.92620 6.96998 Alpha virt. eigenvalues -- 7.13645 7.21303 7.27997 7.43901 7.63238 Alpha virt. eigenvalues -- 23.34702 23.43043 23.67285 23.83994 23.91597 Alpha virt. eigenvalues -- 44.52028 44.63042 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.769221 -0.139053 -0.004613 0.006424 -0.007275 0.053830 2 C -0.139053 5.831776 -0.356541 -0.023051 0.039990 0.137037 3 C -0.004613 -0.356541 6.937375 0.290980 0.332650 -0.252310 4 H 0.006424 -0.023051 0.290980 0.388966 -0.014587 -0.047610 5 H -0.007275 0.039990 0.332650 -0.014587 0.416508 0.012913 6 C 0.053830 0.137037 -0.252310 -0.047610 0.012913 5.749431 7 O -0.003555 0.012966 -0.044172 0.011139 -0.006725 -0.160887 8 H -0.013467 0.011342 0.004961 0.017406 -0.000086 -0.023534 9 C 0.005282 -0.033406 0.070315 -0.046235 -0.014324 -0.160147 10 H 0.000007 0.000909 -0.017004 0.005206 -0.009691 -0.044451 11 H -0.000582 0.006561 -0.026482 -0.012653 0.002707 -0.026779 12 H 0.000203 -0.001341 0.002366 0.000490 -0.001126 -0.030261 13 C 0.037659 -0.201854 -0.152763 0.027246 -0.063237 -0.008261 14 H -0.003798 -0.042179 0.013673 -0.000812 -0.000854 -0.017159 15 H -0.006736 -0.032358 -0.000397 -0.001807 -0.011055 0.000146 16 H -0.015537 -0.020073 0.000045 -0.000556 0.000054 -0.000308 17 H -0.001269 0.030030 -0.075670 0.006538 -0.008379 0.349084 7 8 9 10 11 12 1 O -0.003555 -0.013467 0.005282 0.000007 -0.000582 0.000203 2 C 0.012966 0.011342 -0.033406 0.000909 0.006561 -0.001341 3 C -0.044172 0.004961 0.070315 -0.017004 -0.026482 0.002366 4 H 0.011139 0.017406 -0.046235 0.005206 -0.012653 0.000490 5 H -0.006725 -0.000086 -0.014324 -0.009691 0.002707 -0.001126 6 C -0.160887 -0.023534 -0.160147 -0.044451 -0.026779 -0.030261 7 O 8.764755 0.167367 0.042287 -0.002618 -0.004384 -0.006981 8 H 0.167367 0.509764 -0.025598 -0.002650 -0.000545 0.003589 9 C 0.042287 -0.025598 6.313648 0.410310 0.404929 0.401258 10 H -0.002618 -0.002650 0.410310 0.316587 0.022264 0.024045 11 H -0.004384 -0.000545 0.404929 0.022264 0.320798 0.019175 12 H -0.006981 0.003589 0.401258 0.024045 0.019175 0.301082 13 C -0.006886 0.009029 -0.005629 0.000650 -0.000178 0.000013 14 H 0.001340 -0.001056 -0.000390 0.000058 0.000090 -0.000066 15 H 0.000205 -0.000413 0.000288 0.000055 0.000007 0.000004 16 H -0.000489 0.000068 0.000021 -0.000004 0.000015 -0.000011 17 H -0.121328 0.028665 -0.057938 -0.002747 -0.003290 -0.002926 13 14 15 16 17 1 O 0.037659 -0.003798 -0.006736 -0.015537 -0.001269 2 C -0.201854 -0.042179 -0.032358 -0.020073 0.030030 3 C -0.152763 0.013673 -0.000397 0.000045 -0.075670 4 H 0.027246 -0.000812 -0.001807 -0.000556 0.006538 5 H -0.063237 -0.000854 -0.011055 0.000054 -0.008379 6 C -0.008261 -0.017159 0.000146 -0.000308 0.349084 7 O -0.006886 0.001340 0.000205 -0.000489 -0.121328 8 H 0.009029 -0.001056 -0.000413 0.000068 0.028665 9 C -0.005629 -0.000390 0.000288 0.000021 -0.057938 10 H 0.000650 0.000058 0.000055 -0.000004 -0.002747 11 H -0.000178 0.000090 0.000007 0.000015 -0.003290 12 H 0.000013 -0.000066 0.000004 -0.000011 -0.002926 13 C 6.186105 0.383186 0.414164 0.396718 -0.000481 14 H 0.383186 0.373041 0.008005 0.014541 0.001385 15 H 0.414164 0.008005 0.353206 0.020669 -0.000895 16 H 0.396718 0.014541 0.020669 0.318446 0.000064 17 H -0.000481 0.001385 -0.000895 0.000064 0.489087 Mulliken charges: 1 1 O -0.676739 2 C 0.779246 3 C -0.722412 4 H 0.392917 5 H 0.332519 6 C 0.469266 7 O -0.642032 8 H 0.315158 9 C -1.304669 10 H 0.299074 11 H 0.298348 12 H 0.290486 13 C -1.015477 14 H 0.270996 15 H 0.256912 16 H 0.286337 17 H 0.370071 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.676739 2 C 0.779246 3 C 0.003024 6 C 0.839336 7 O -0.326874 9 C -0.416761 13 C -0.201232 APT charges: 1 1 O -0.517846 2 C 0.958416 3 C -0.945118 4 H 0.520565 5 H 0.428179 6 C 0.396128 7 O -0.879788 8 H 0.552268 9 C -2.200155 10 H 0.491730 11 H 0.392619 12 H 0.699469 13 C -1.906319 14 H 0.302967 15 H 0.382918 16 H 0.818013 17 H 0.505954 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.517846 2 C 0.958416 3 C 0.003626 6 C 0.902082 7 O -0.327520 9 C -0.616337 13 C -0.402421 Electronic spatial extent (au): = 939.9067 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0443 Y= -4.5977 Z= 1.1030 Tot= 4.8421 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0568 YY= -49.6461 ZZ= -43.2331 XY= -1.0063 XZ= 2.3227 YZ= 1.7629 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9219 YY= -3.6674 ZZ= 2.7455 XY= -1.0063 XZ= 2.3227 YZ= 1.7629 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.0267 YYY= -51.4963 ZZZ= 13.1625 XYY= -3.6717 XXY= -29.7538 XXZ= 9.5522 XZZ= -5.1212 YZZ= -15.2029 YYZ= 6.5684 XYZ= 3.7219 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -794.2139 YYYY= -281.0195 ZZZZ= -118.4555 XXXY= -16.4941 XXXZ= 7.7628 YYYX= -6.6196 YYYZ= 19.3948 ZZZX= 8.1565 ZZZY= 18.4811 XXYY= -212.8597 XXZZ= -156.7715 YYZZ= -74.1551 XXYZ= 12.2195 YYXZ= 6.8942 ZZXY= -4.1195 N-N= 3.182667352086D+02 E-N=-1.446984734425D+03 KE= 3.453206989107D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.880 1.719 84.131 0.420 -4.406 74.379 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000010281 0.000007986 0.000062816 2 6 -0.000004988 0.000003924 0.000040048 3 6 0.000001396 -0.000002636 0.000042453 4 1 0.000027262 -0.000089315 0.000037491 5 1 -0.000003612 0.000011014 0.000133109 6 6 -0.000004284 0.000083425 -0.000010682 7 8 -0.000032031 0.000021406 -0.000174291 8 1 -0.000030603 0.000044795 -0.000163763 9 6 -0.000002368 0.000010686 0.000054536 10 1 0.000014571 -0.000140127 0.000064866 11 1 0.000026440 0.000071933 0.000210781 12 1 -0.000001688 0.000084205 -0.000009415 13 6 0.000169893 -0.000183720 0.000278592 14 1 -0.000172501 -0.000700183 -0.000538622 15 1 0.000378163 0.000449040 -0.000446868 16 1 -0.000346487 0.000118519 0.000434966 17 1 -0.000008884 0.000209049 -0.000016016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000700183 RMS 0.000200535 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001033038 Current lowest Hessian eigenvalue = 0.0000050072 Pt 30 Step number 1 out of a maximum of 40 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09965 NET REACTION COORDINATE UP TO THIS POINT = 2.99464 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.628574 1.495720 -0.671463 2 6 0 1.420834 0.344996 -0.340744 3 6 0 0.091505 -0.297738 -0.654515 4 1 0 -0.174060 -0.067193 -1.687777 5 1 0 0.134138 -1.377229 -0.522735 6 6 0 -0.997180 0.285694 0.261004 7 8 0 -1.161175 1.675180 0.034485 8 1 0 -0.296123 2.066010 -0.140842 9 6 0 -2.333310 -0.381825 0.009242 10 1 0 -2.630089 -0.233323 -1.029575 11 1 0 -2.274471 -1.450589 0.211207 12 1 0 -3.095280 0.053941 0.653994 13 6 0 2.422008 -0.424206 0.473075 14 1 0 2.147782 -0.305767 1.525867 15 1 0 2.399868 -1.487495 0.245606 16 1 0 3.418232 -0.014645 0.328953 17 1 0 -0.701251 0.118467 1.304217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215193 0.000000 3 C 2.362066 1.509528 0.000000 4 H 2.593276 2.127930 1.091470 0.000000 5 H 3.241804 2.157491 1.088340 1.780029 0.000000 6 C 3.037802 2.492471 1.537467 2.144715 2.158574 7 O 2.883274 2.928645 2.436459 2.641296 3.362370 8 H 2.076355 2.439219 2.449779 2.637890 3.490968 9 C 4.436785 3.839839 2.515427 2.764277 2.713325 10 H 4.610210 4.149568 2.748071 2.548118 3.034197 11 H 4.969266 4.145366 2.770629 3.151453 2.519018 12 H 5.113743 4.633520 3.462871 3.745943 3.723181 13 C 2.371838 1.502106 2.592045 3.396515 2.671000 14 H 2.888458 2.106225 2.997066 3.971823 3.065871 15 H 3.214884 2.158781 2.748505 3.518570 2.395003 16 H 2.546549 2.137156 3.480584 4.120016 3.656130 17 H 3.350853 2.694524 2.153676 3.043752 2.504543 6 7 8 9 10 6 C 0.000000 7 O 1.417348 0.000000 8 H 1.955118 0.965300 0.000000 9 C 1.514665 2.367658 3.188190 0.000000 10 H 2.145079 2.632929 3.394728 1.090537 0.000000 11 H 2.156069 3.322814 4.050219 1.089270 1.774187 12 H 2.147132 2.598648 3.537721 1.089126 1.770121 13 C 3.498540 4.176001 3.737152 4.778074 5.274284 14 H 3.441002 4.134921 3.791558 4.731397 5.418817 15 H 3.832020 4.767401 4.477176 4.866349 5.338492 16 H 4.426137 4.890112 4.283254 5.772112 6.202871 17 H 1.097192 2.060850 2.458708 2.142631 3.048074 11 12 13 14 15 11 H 0.000000 12 H 1.770140 0.000000 13 C 4.814453 5.540923 0.000000 14 H 4.753448 5.327218 1.094349 0.000000 15 H 4.674612 5.721841 1.087573 1.760425 0.000000 16 H 5.872195 6.521978 1.086726 1.769576 1.792568 17 H 2.476213 2.481598 3.277200 2.888960 3.649207 16 17 16 H 0.000000 17 H 4.235446 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7817145 1.6756154 1.3948263 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.2726026905 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.628574 1.495720 -0.671463 2 C 2 1.9255 1.100 1.420834 0.344996 -0.340744 3 C 3 1.9255 1.100 0.091505 -0.297738 -0.654515 4 H 4 1.4430 1.100 -0.174060 -0.067193 -1.687777 5 H 5 1.4430 1.100 0.134138 -1.377229 -0.522735 6 C 6 1.9255 1.100 -0.997180 0.285694 0.261004 7 O 7 1.7500 1.100 -1.161175 1.675180 0.034485 8 H 8 1.4430 1.100 -0.296123 2.066010 -0.140842 9 C 9 1.9255 1.100 -2.333310 -0.381825 0.009242 10 H 10 1.4430 1.100 -2.630089 -0.233323 -1.029575 11 H 11 1.4430 1.100 -2.274471 -1.450589 0.211207 12 H 12 1.4430 1.100 -3.095280 0.053941 0.653994 13 C 13 1.9255 1.100 2.422008 -0.424206 0.473075 14 H 14 1.4430 1.100 2.147782 -0.305767 1.525867 15 H 15 1.4430 1.100 2.399868 -1.487495 0.245606 16 H 16 1.4430 1.100 3.418232 -0.014645 0.328953 17 H 17 1.4430 1.100 -0.701251 0.118467 1.304217 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.28D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000456 0.001393 -0.000016 Rot= 1.000000 0.000483 0.000130 0.000072 Ang= 0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5187675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1306. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1286 995. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1306. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1304 1149. Error on total polarization charges = 0.01164 SCF Done: E(RM062X) = -346.996462988 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10284486D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63367 -19.62483 -10.64363 -10.60059 -10.54623 Alpha occ. eigenvalues -- -10.54244 -10.52719 -1.18730 -1.14842 -0.89938 Alpha occ. eigenvalues -- -0.85011 -0.80138 -0.68892 -0.63222 -0.60043 Alpha occ. eigenvalues -- -0.56015 -0.55705 -0.52810 -0.50228 -0.48873 Alpha occ. eigenvalues -- -0.46346 -0.45464 -0.45214 -0.44153 -0.42642 Alpha occ. eigenvalues -- -0.40727 -0.35395 -0.33466 Alpha virt. eigenvalues -- 0.00391 0.01327 0.03233 0.03644 0.03691 Alpha virt. eigenvalues -- 0.05756 0.06366 0.07014 0.07628 0.08290 Alpha virt. eigenvalues -- 0.09521 0.10358 0.10595 0.12610 0.12699 Alpha virt. eigenvalues -- 0.13590 0.14338 0.14721 0.15476 0.16420 Alpha virt. eigenvalues -- 0.17471 0.18082 0.18637 0.19199 0.20027 Alpha virt. eigenvalues -- 0.21260 0.21679 0.22135 0.23842 0.24086 Alpha virt. eigenvalues -- 0.24916 0.25223 0.25536 0.25838 0.26676 Alpha virt. eigenvalues -- 0.27142 0.27575 0.28109 0.28521 0.28741 Alpha virt. eigenvalues -- 0.29728 0.30081 0.30827 0.31282 0.31418 Alpha virt. eigenvalues -- 0.31991 0.32251 0.32472 0.33065 0.34263 Alpha virt. eigenvalues -- 0.34774 0.34816 0.35541 0.36862 0.37349 Alpha virt. eigenvalues -- 0.37834 0.38302 0.38936 0.39579 0.40242 Alpha virt. eigenvalues -- 0.40695 0.41534 0.41744 0.42526 0.42794 Alpha virt. eigenvalues -- 0.43836 0.43970 0.44568 0.45638 0.45793 Alpha virt. eigenvalues -- 0.46185 0.47155 0.47775 0.48711 0.49741 Alpha virt. eigenvalues -- 0.50166 0.50664 0.51495 0.52830 0.53606 Alpha virt. eigenvalues -- 0.53853 0.55046 0.55394 0.56377 0.56760 Alpha virt. eigenvalues -- 0.58329 0.58768 0.59563 0.60671 0.61235 Alpha virt. eigenvalues -- 0.61665 0.63066 0.64070 0.64668 0.65493 Alpha virt. eigenvalues -- 0.67079 0.68024 0.68584 0.69021 0.70204 Alpha virt. eigenvalues -- 0.70509 0.70871 0.71407 0.72606 0.73543 Alpha virt. eigenvalues -- 0.73769 0.74338 0.75391 0.75995 0.76416 Alpha virt. eigenvalues -- 0.78040 0.78294 0.79005 0.80239 0.80743 Alpha virt. eigenvalues -- 0.81006 0.82062 0.83446 0.83636 0.84191 Alpha virt. eigenvalues -- 0.87411 0.88118 0.90919 0.91734 0.91923 Alpha virt. eigenvalues -- 0.94210 0.96125 0.97268 0.97782 0.99136 Alpha virt. eigenvalues -- 1.02125 1.03361 1.04688 1.06177 1.06461 Alpha virt. eigenvalues -- 1.08760 1.10513 1.11783 1.12881 1.13649 Alpha virt. eigenvalues -- 1.15478 1.16459 1.19896 1.20212 1.22452 Alpha virt. eigenvalues -- 1.22905 1.23934 1.25076 1.26189 1.26947 Alpha virt. eigenvalues -- 1.28144 1.30317 1.31309 1.31935 1.33821 Alpha virt. eigenvalues -- 1.34524 1.36246 1.37973 1.38434 1.39252 Alpha virt. eigenvalues -- 1.39860 1.40856 1.44731 1.45220 1.46698 Alpha virt. eigenvalues -- 1.48539 1.49959 1.51478 1.52980 1.54092 Alpha virt. eigenvalues -- 1.58076 1.59306 1.61231 1.62592 1.63264 Alpha virt. eigenvalues -- 1.65092 1.65652 1.66338 1.66804 1.67752 Alpha virt. eigenvalues -- 1.69625 1.71226 1.73136 1.73721 1.76919 Alpha virt. eigenvalues -- 1.78408 1.79538 1.84768 1.87106 1.89353 Alpha virt. eigenvalues -- 1.90272 1.92927 1.95430 1.97094 2.01558 Alpha virt. eigenvalues -- 2.01984 2.04224 2.09215 2.10407 2.13091 Alpha virt. eigenvalues -- 2.15183 2.17219 2.20393 2.23531 2.24789 Alpha virt. eigenvalues -- 2.28205 2.30627 2.34455 2.36880 2.40126 Alpha virt. eigenvalues -- 2.42543 2.48040 2.49128 2.55379 2.55976 Alpha virt. eigenvalues -- 2.60009 2.65163 2.67440 2.70497 2.72712 Alpha virt. eigenvalues -- 2.75731 2.76739 2.79390 2.82208 2.82926 Alpha virt. eigenvalues -- 2.84151 2.86460 2.87664 2.89453 2.91052 Alpha virt. eigenvalues -- 2.93320 2.94854 2.95571 2.96599 2.99871 Alpha virt. eigenvalues -- 3.00227 3.03427 3.04619 3.05469 3.07069 Alpha virt. eigenvalues -- 3.08250 3.09315 3.12094 3.12448 3.15175 Alpha virt. eigenvalues -- 3.15462 3.16378 3.17319 3.20221 3.21531 Alpha virt. eigenvalues -- 3.22458 3.24230 3.25222 3.26470 3.27730 Alpha virt. eigenvalues -- 3.28681 3.31949 3.34906 3.36410 3.37903 Alpha virt. eigenvalues -- 3.38285 3.39283 3.40597 3.42393 3.43180 Alpha virt. eigenvalues -- 3.44823 3.47099 3.48252 3.48685 3.49635 Alpha virt. eigenvalues -- 3.51395 3.53671 3.54742 3.55645 3.57365 Alpha virt. eigenvalues -- 3.58226 3.60056 3.61098 3.63285 3.65512 Alpha virt. eigenvalues -- 3.66718 3.68578 3.71803 3.73100 3.74841 Alpha virt. eigenvalues -- 3.76701 3.80093 3.81822 3.85048 3.86065 Alpha virt. eigenvalues -- 3.86963 3.90160 3.91133 3.92411 3.94699 Alpha virt. eigenvalues -- 3.96541 3.98073 3.99861 4.00844 4.02591 Alpha virt. eigenvalues -- 4.03036 4.04490 4.05488 4.07966 4.08364 Alpha virt. eigenvalues -- 4.09791 4.12050 4.12212 4.13618 4.14687 Alpha virt. eigenvalues -- 4.16348 4.19366 4.20258 4.22960 4.23522 Alpha virt. eigenvalues -- 4.24706 4.25502 4.26863 4.30063 4.31402 Alpha virt. eigenvalues -- 4.33807 4.35091 4.39113 4.40433 4.41980 Alpha virt. eigenvalues -- 4.43646 4.46375 4.48455 4.50015 4.53096 Alpha virt. eigenvalues -- 4.57545 4.59619 4.64438 4.66979 4.67546 Alpha virt. eigenvalues -- 4.69470 4.72288 4.74317 4.75516 4.77091 Alpha virt. eigenvalues -- 4.79922 4.82001 4.84780 4.86461 4.90735 Alpha virt. eigenvalues -- 4.93031 5.00059 5.01293 5.03364 5.07607 Alpha virt. eigenvalues -- 5.09064 5.12660 5.13129 5.15693 5.19449 Alpha virt. eigenvalues -- 5.20583 5.23847 5.25310 5.27671 5.28142 Alpha virt. eigenvalues -- 5.31203 5.33235 5.34705 5.35829 5.37385 Alpha virt. eigenvalues -- 5.40124 5.41808 5.42634 5.46645 5.50046 Alpha virt. eigenvalues -- 5.53695 5.60612 5.61881 5.63400 5.64832 Alpha virt. eigenvalues -- 5.65878 5.67611 5.71064 5.73265 5.75531 Alpha virt. eigenvalues -- 5.79316 5.81776 6.00310 6.19092 6.21049 Alpha virt. eigenvalues -- 6.41304 6.52221 6.56981 6.60849 6.68335 Alpha virt. eigenvalues -- 6.72258 6.76120 6.91023 6.92620 6.97011 Alpha virt. eigenvalues -- 7.13724 7.21291 7.27975 7.43912 7.63238 Alpha virt. eigenvalues -- 23.34779 23.43047 23.67114 23.84404 23.91617 Alpha virt. eigenvalues -- 44.52170 44.63042 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.771384 -0.140853 -0.004983 0.005533 -0.007289 0.054860 2 C -0.140853 5.831371 -0.349592 -0.022150 0.039511 0.136787 3 C -0.004983 -0.349592 6.942006 0.288539 0.333471 -0.254150 4 H 0.005533 -0.022150 0.288539 0.391764 -0.015088 -0.048040 5 H -0.007289 0.039511 0.333471 -0.015088 0.418131 0.011727 6 C 0.054860 0.136787 -0.254150 -0.048040 0.011727 5.751008 7 O -0.003128 0.012622 -0.044560 0.011133 -0.006847 -0.160713 8 H -0.014196 0.011333 0.004866 0.017957 -0.000213 -0.023954 9 C 0.005304 -0.033295 0.069821 -0.046239 -0.014372 -0.158768 10 H 0.000012 0.000744 -0.017057 0.005167 -0.009704 -0.044293 11 H -0.000567 0.006594 -0.026155 -0.012689 0.002542 -0.026919 12 H 0.000203 -0.001358 0.002398 0.000488 -0.001015 -0.030346 13 C 0.039468 -0.210439 -0.160331 0.028601 -0.064639 -0.007431 14 H -0.003638 -0.041927 0.014208 -0.000909 -0.000678 -0.017521 15 H -0.006998 -0.031620 -0.000291 -0.001952 -0.010842 0.000100 16 H -0.016059 -0.019349 0.000037 -0.000461 0.000082 -0.000288 17 H -0.001562 0.030076 -0.077139 0.006601 -0.007890 0.348912 7 8 9 10 11 12 1 O -0.003128 -0.014196 0.005304 0.000012 -0.000567 0.000203 2 C 0.012622 0.011333 -0.033295 0.000744 0.006594 -0.001358 3 C -0.044560 0.004866 0.069821 -0.017057 -0.026155 0.002398 4 H 0.011133 0.017957 -0.046239 0.005167 -0.012689 0.000488 5 H -0.006847 -0.000213 -0.014372 -0.009704 0.002542 -0.001015 6 C -0.160713 -0.023954 -0.158768 -0.044293 -0.026919 -0.030346 7 O 8.765386 0.167191 0.043347 -0.002598 -0.004407 -0.007275 8 H 0.167191 0.510220 -0.025732 -0.002662 -0.000547 0.003616 9 C 0.043347 -0.025732 6.313261 0.410085 0.405073 0.401601 10 H -0.002598 -0.002662 0.410085 0.316525 0.022296 0.024017 11 H -0.004407 -0.000547 0.405073 0.022296 0.320769 0.019179 12 H -0.007275 0.003616 0.401601 0.024017 0.019179 0.301199 13 C -0.007158 0.009304 -0.005805 0.000637 -0.000152 0.000018 14 H 0.001371 -0.001090 -0.000396 0.000059 0.000099 -0.000070 15 H 0.000216 -0.000427 0.000297 0.000055 0.000001 0.000006 16 H -0.000492 0.000080 0.000018 -0.000004 0.000013 -0.000010 17 H -0.121753 0.028875 -0.058286 -0.002841 -0.003318 -0.003102 13 14 15 16 17 1 O 0.039468 -0.003638 -0.006998 -0.016059 -0.001562 2 C -0.210439 -0.041927 -0.031620 -0.019349 0.030076 3 C -0.160331 0.014208 -0.000291 0.000037 -0.077139 4 H 0.028601 -0.000909 -0.001952 -0.000461 0.006601 5 H -0.064639 -0.000678 -0.010842 0.000082 -0.007890 6 C -0.007431 -0.017521 0.000100 -0.000288 0.348912 7 O -0.007158 0.001371 0.000216 -0.000492 -0.121753 8 H 0.009304 -0.001090 -0.000427 0.000080 0.028875 9 C -0.005805 -0.000396 0.000297 0.000018 -0.058286 10 H 0.000637 0.000059 0.000055 -0.000004 -0.002841 11 H -0.000152 0.000099 0.000001 0.000013 -0.003318 12 H 0.000018 -0.000070 0.000006 -0.000010 -0.003102 13 C 6.203730 0.382045 0.413587 0.396248 -0.000065 14 H 0.382045 0.373428 0.007828 0.014582 0.001173 15 H 0.413587 0.007828 0.352759 0.020305 -0.000922 16 H 0.396248 0.014582 0.020305 0.319693 0.000092 17 H -0.000065 0.001173 -0.000922 0.000092 0.490557 Mulliken charges: 1 1 O -0.677492 2 C 0.781544 3 C -0.721087 4 H 0.391745 5 H 0.333112 6 C 0.469028 7 O -0.642336 8 H 0.315380 9 C -1.305915 10 H 0.299561 11 H 0.298188 12 H 0.290451 13 C -1.017620 14 H 0.271437 15 H 0.257899 16 H 0.285513 17 H 0.370592 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.677492 2 C 0.781544 3 C 0.003769 6 C 0.839620 7 O -0.326956 9 C -0.417715 13 C -0.202770 Electronic spatial extent (au): = 940.1460 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0500 Y= -4.6044 Z= 1.1073 Tot= 4.8506 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0702 YY= -49.6527 ZZ= -43.2211 XY= -1.0135 XZ= 2.2844 YZ= 1.7644 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9112 YY= -3.6714 ZZ= 2.7602 XY= -1.0135 XZ= 2.2844 YZ= 1.7644 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.0042 YYY= -51.5781 ZZZ= 13.1765 XYY= -3.6007 XXY= -29.8144 XXZ= 9.5908 XZZ= -5.1182 YZZ= -15.2482 YYZ= 6.5631 XYZ= 3.6606 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -794.6391 YYYY= -281.6607 ZZZZ= -118.0050 XXXY= -16.0880 XXXZ= 7.8877 YYYX= -6.2677 YYYZ= 19.5880 ZZZX= 8.0838 ZZZY= 18.6192 XXYY= -212.8779 XXZZ= -156.7885 YYZZ= -74.0937 XXYZ= 12.3789 YYXZ= 6.7273 ZZXY= -4.0434 N-N= 3.182726026905D+02 E-N=-1.446998197962D+03 KE= 3.453223420968D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.848 1.698 84.174 0.425 -4.416 74.355 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000013782 0.000018826 0.000065764 2 6 0.000000419 -0.000000097 0.000038788 3 6 0.000004306 -0.000004286 0.000050349 4 1 0.000029793 -0.000095350 0.000035389 5 1 0.000001050 0.000007103 0.000144497 6 6 -0.000008684 0.000080172 -0.000014941 7 8 -0.000033266 0.000034562 -0.000175448 8 1 -0.000028698 0.000042597 -0.000166156 9 6 0.000001711 0.000016718 0.000055644 10 1 0.000011074 -0.000130362 0.000051499 11 1 0.000023834 0.000061044 0.000204916 12 1 -0.000005948 0.000088341 -0.000006491 13 6 0.000091300 -0.000123039 0.000102981 14 1 -0.000225505 -0.000650027 -0.000305422 15 1 0.000365275 0.000249491 -0.000487285 16 1 -0.000198697 0.000199936 0.000408570 17 1 -0.000014184 0.000204369 -0.000002653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650027 RMS 0.000172110 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 40 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09966 NET REACTION COORDINATE UP TO THIS POINT = 3.09430 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.627699 1.496757 -0.668337 2 6 0 1.421142 0.345350 -0.339280 3 6 0 0.091754 -0.298026 -0.651794 4 1 0 -0.172682 -0.071634 -1.686308 5 1 0 0.134229 -1.377058 -0.515947 6 6 0 -0.997692 0.289201 0.260252 7 8 0 -1.162745 1.677347 0.026371 8 1 0 -0.297432 2.067907 -0.148455 9 6 0 -2.333155 -0.380902 0.011960 10 1 0 -2.629755 -0.239077 -1.027861 11 1 0 -2.273426 -1.448373 0.220528 12 1 0 -3.095712 0.058103 0.653827 13 6 0 2.423182 -0.426195 0.470709 14 1 0 2.134447 -0.333977 1.522726 15 1 0 2.415918 -1.485247 0.221164 16 1 0 3.416055 -0.001914 0.346015 17 1 0 -0.701827 0.127740 1.304428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215189 0.000000 3 C 2.362340 1.509593 0.000000 4 H 2.595668 2.128059 1.091512 0.000000 5 H 3.242297 2.157323 1.088379 1.779907 0.000000 6 C 3.035317 2.492659 1.537386 2.144747 2.158738 7 O 2.881286 2.929912 2.436344 2.640535 3.362385 8 H 2.074275 2.440719 2.449991 2.637838 3.491298 9 C 4.435851 3.839994 2.515476 2.765394 2.712746 10 H 4.611756 4.150357 2.748001 2.549274 3.032600 11 H 4.968164 4.144956 2.770978 3.153500 2.518786 12 H 5.111601 4.633653 3.462863 3.746621 3.722980 13 C 2.372333 1.501815 2.590752 3.393662 2.667759 14 H 2.899852 2.106503 2.983694 3.961006 3.040572 15 H 3.210117 2.157490 2.751961 3.512492 2.400238 16 H 2.544237 2.137733 3.483431 4.124831 3.661200 17 H 3.345550 2.693720 2.153568 3.043723 2.505428 6 7 8 9 10 6 C 0.000000 7 O 1.417354 0.000000 8 H 1.954789 0.965333 0.000000 9 C 1.514644 2.367795 3.188505 0.000000 10 H 2.145214 2.633667 3.396360 1.090557 0.000000 11 H 2.155978 3.322866 4.050300 1.089295 1.774216 12 H 2.147090 2.598464 3.537420 1.089134 1.770172 13 C 3.501208 4.181052 3.742412 4.778623 5.273793 14 H 3.434019 4.141978 3.804724 4.716363 5.404824 15 H 3.847457 4.779830 4.485955 4.880270 5.345261 16 H 4.424169 4.887484 4.280028 5.771364 6.204483 17 H 1.097228 2.060864 2.457367 2.142526 3.048120 11 12 13 14 15 11 H 0.000000 12 H 1.770134 0.000000 13 C 4.813062 5.543128 0.000000 14 H 4.729370 5.316322 1.094811 0.000000 15 H 4.689489 5.739965 1.088080 1.760317 0.000000 16 H 5.871813 6.519315 1.086905 1.771281 1.793361 17 H 2.475661 2.481696 3.281404 2.881890 3.673626 16 17 16 H 0.000000 17 H 4.229932 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7823882 1.6763437 1.3936531 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.2691645081 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.627699 1.496757 -0.668337 2 C 2 1.9255 1.100 1.421142 0.345350 -0.339280 3 C 3 1.9255 1.100 0.091754 -0.298026 -0.651794 4 H 4 1.4430 1.100 -0.172682 -0.071634 -1.686308 5 H 5 1.4430 1.100 0.134229 -1.377058 -0.515947 6 C 6 1.9255 1.100 -0.997692 0.289201 0.260252 7 O 7 1.7500 1.100 -1.162745 1.677347 0.026371 8 H 8 1.4430 1.100 -0.297432 2.067907 -0.148455 9 C 9 1.9255 1.100 -2.333155 -0.380902 0.011960 10 H 10 1.4430 1.100 -2.629755 -0.239077 -1.027861 11 H 11 1.4430 1.100 -2.273426 -1.448373 0.220528 12 H 12 1.4430 1.100 -3.095712 0.058103 0.653827 13 C 13 1.9255 1.100 2.423182 -0.426195 0.470709 14 H 14 1.4430 1.100 2.134447 -0.333977 1.522726 15 H 15 1.4430 1.100 2.415918 -1.485247 0.221164 16 H 16 1.4430 1.100 3.416055 -0.001914 0.346015 17 H 17 1.4430 1.100 -0.701827 0.127740 1.304428 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.28D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000500 0.001390 0.000020 Rot= 1.000000 0.000463 0.000141 0.000075 Ang= 0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5187675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1292 420. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 1315 1294. Error on total polarization charges = 0.01165 SCF Done: E(RM062X) = -346.996577646 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10418025D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63372 -19.62473 -10.64362 -10.60051 -10.54622 Alpha occ. eigenvalues -- -10.54258 -10.52717 -1.18732 -1.14833 -0.89941 Alpha occ. eigenvalues -- -0.85016 -0.80129 -0.68883 -0.63220 -0.60043 Alpha occ. eigenvalues -- -0.56005 -0.55705 -0.52807 -0.50224 -0.48873 Alpha occ. eigenvalues -- -0.46340 -0.45465 -0.45214 -0.44151 -0.42645 Alpha occ. eigenvalues -- -0.40731 -0.35388 -0.33464 Alpha virt. eigenvalues -- 0.00414 0.01326 0.03232 0.03644 0.03694 Alpha virt. eigenvalues -- 0.05756 0.06363 0.07015 0.07618 0.08303 Alpha virt. eigenvalues -- 0.09500 0.10361 0.10597 0.12610 0.12675 Alpha virt. eigenvalues -- 0.13600 0.14337 0.14711 0.15476 0.16407 Alpha virt. eigenvalues -- 0.17496 0.18091 0.18628 0.19240 0.20006 Alpha virt. eigenvalues -- 0.21259 0.21689 0.22110 0.23843 0.24067 Alpha virt. eigenvalues -- 0.24936 0.25212 0.25543 0.25844 0.26705 Alpha virt. eigenvalues -- 0.27169 0.27603 0.28063 0.28520 0.28743 Alpha virt. eigenvalues -- 0.29661 0.30101 0.30800 0.31267 0.31498 Alpha virt. eigenvalues -- 0.32000 0.32226 0.32470 0.33025 0.34272 Alpha virt. eigenvalues -- 0.34742 0.34803 0.35616 0.36884 0.37371 Alpha virt. eigenvalues -- 0.37797 0.38346 0.38933 0.39606 0.40252 Alpha virt. eigenvalues -- 0.40720 0.41539 0.41791 0.42469 0.42794 Alpha virt. eigenvalues -- 0.43816 0.44025 0.44530 0.45688 0.45808 Alpha virt. eigenvalues -- 0.46130 0.47146 0.47733 0.48736 0.49867 Alpha virt. eigenvalues -- 0.50110 0.50620 0.51458 0.52786 0.53598 Alpha virt. eigenvalues -- 0.53870 0.54968 0.55249 0.56403 0.56744 Alpha virt. eigenvalues -- 0.58353 0.58892 0.59612 0.60626 0.61173 Alpha virt. eigenvalues -- 0.61697 0.63075 0.64055 0.64742 0.65461 Alpha virt. eigenvalues -- 0.67185 0.68039 0.68600 0.69045 0.70200 Alpha virt. eigenvalues -- 0.70487 0.70847 0.71404 0.72578 0.73584 Alpha virt. eigenvalues -- 0.73769 0.74364 0.75351 0.75957 0.76429 Alpha virt. eigenvalues -- 0.78019 0.78270 0.79093 0.80162 0.80760 Alpha virt. eigenvalues -- 0.80949 0.82016 0.83419 0.83678 0.84125 Alpha virt. eigenvalues -- 0.87431 0.88331 0.90829 0.91660 0.92008 Alpha virt. eigenvalues -- 0.94273 0.96087 0.97185 0.97809 0.99105 Alpha virt. eigenvalues -- 1.01996 1.03384 1.04619 1.06247 1.06424 Alpha virt. eigenvalues -- 1.08809 1.10495 1.11830 1.12895 1.13710 Alpha virt. eigenvalues -- 1.15518 1.16480 1.19790 1.20279 1.22480 Alpha virt. eigenvalues -- 1.22868 1.24061 1.25142 1.26122 1.26968 Alpha virt. eigenvalues -- 1.28153 1.30251 1.31434 1.31970 1.33817 Alpha virt. eigenvalues -- 1.34510 1.36193 1.38029 1.38353 1.39296 Alpha virt. eigenvalues -- 1.39764 1.40805 1.44682 1.45366 1.46721 Alpha virt. eigenvalues -- 1.48601 1.49955 1.51439 1.52963 1.54088 Alpha virt. eigenvalues -- 1.57849 1.59388 1.61248 1.62476 1.63275 Alpha virt. eigenvalues -- 1.64911 1.65670 1.66307 1.66865 1.67762 Alpha virt. eigenvalues -- 1.69630 1.71222 1.73157 1.73818 1.76798 Alpha virt. eigenvalues -- 1.78358 1.79537 1.84785 1.87118 1.89387 Alpha virt. eigenvalues -- 1.90331 1.92857 1.95457 1.97047 2.01606 Alpha virt. eigenvalues -- 2.01993 2.04303 2.09290 2.10468 2.13089 Alpha virt. eigenvalues -- 2.15168 2.17207 2.20478 2.23561 2.24787 Alpha virt. eigenvalues -- 2.28146 2.30605 2.34500 2.36794 2.40181 Alpha virt. eigenvalues -- 2.42191 2.47883 2.49105 2.55568 2.55968 Alpha virt. eigenvalues -- 2.60121 2.65157 2.67545 2.70660 2.72830 Alpha virt. eigenvalues -- 2.75591 2.76683 2.79397 2.82255 2.83022 Alpha virt. eigenvalues -- 2.84061 2.86429 2.87756 2.89497 2.91142 Alpha virt. eigenvalues -- 2.93338 2.94851 2.95687 2.96581 2.99836 Alpha virt. eigenvalues -- 2.99915 3.03425 3.04631 3.05459 3.07128 Alpha virt. eigenvalues -- 3.08361 3.09326 3.12140 3.12377 3.15107 Alpha virt. eigenvalues -- 3.15416 3.16406 3.17320 3.20362 3.21467 Alpha virt. eigenvalues -- 3.22470 3.24248 3.25248 3.26420 3.27653 Alpha virt. eigenvalues -- 3.28794 3.32093 3.34927 3.36365 3.37958 Alpha virt. eigenvalues -- 3.38329 3.39241 3.40638 3.42363 3.43177 Alpha virt. eigenvalues -- 3.44880 3.47047 3.48317 3.48679 3.49663 Alpha virt. eigenvalues -- 3.51358 3.53633 3.54749 3.55645 3.57538 Alpha virt. eigenvalues -- 3.58217 3.60082 3.61090 3.63262 3.65351 Alpha virt. eigenvalues -- 3.66547 3.68563 3.72018 3.73055 3.74888 Alpha virt. eigenvalues -- 3.76721 3.80110 3.81827 3.84967 3.85995 Alpha virt. eigenvalues -- 3.86942 3.90115 3.91317 3.92435 3.94717 Alpha virt. eigenvalues -- 3.96526 3.98094 3.99785 4.00778 4.02502 Alpha virt. eigenvalues -- 4.03108 4.04576 4.05448 4.07871 4.08431 Alpha virt. eigenvalues -- 4.09699 4.11974 4.12239 4.13466 4.14645 Alpha virt. eigenvalues -- 4.16331 4.19314 4.20208 4.22743 4.23404 Alpha virt. eigenvalues -- 4.24783 4.25427 4.26907 4.30219 4.31449 Alpha virt. eigenvalues -- 4.33725 4.35071 4.39255 4.40416 4.41990 Alpha virt. eigenvalues -- 4.43491 4.46305 4.48411 4.50087 4.53114 Alpha virt. eigenvalues -- 4.57499 4.59649 4.64344 4.67039 4.67502 Alpha virt. eigenvalues -- 4.69558 4.72296 4.74450 4.75399 4.77137 Alpha virt. eigenvalues -- 4.79829 4.82024 4.84815 4.86480 4.90694 Alpha virt. eigenvalues -- 4.92912 5.00044 5.01465 5.03336 5.07608 Alpha virt. eigenvalues -- 5.08960 5.12595 5.13115 5.15693 5.19407 Alpha virt. eigenvalues -- 5.20474 5.23875 5.25390 5.27585 5.28272 Alpha virt. eigenvalues -- 5.31246 5.33226 5.34707 5.35729 5.37326 Alpha virt. eigenvalues -- 5.40110 5.41576 5.42620 5.46805 5.50025 Alpha virt. eigenvalues -- 5.53687 5.60607 5.61751 5.63367 5.64849 Alpha virt. eigenvalues -- 5.65894 5.67576 5.71043 5.73275 5.75484 Alpha virt. eigenvalues -- 5.79282 5.81834 6.00302 6.19204 6.21064 Alpha virt. eigenvalues -- 6.41317 6.52210 6.57039 6.60826 6.68301 Alpha virt. eigenvalues -- 6.72258 6.76198 6.91059 6.92614 6.97020 Alpha virt. eigenvalues -- 7.13799 7.21289 7.27956 7.43918 7.63239 Alpha virt. eigenvalues -- 23.34841 23.43045 23.66874 23.84532 23.91610 Alpha virt. eigenvalues -- 44.52297 44.63035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.773472 -0.142270 -0.005414 0.004568 -0.007303 0.055828 2 C -0.142270 5.830571 -0.342608 -0.021281 0.038790 0.136980 3 C -0.005414 -0.342608 6.946920 0.286246 0.334406 -0.256210 4 H 0.004568 -0.021281 0.286246 0.394539 -0.015610 -0.048451 5 H -0.007303 0.038790 0.334406 -0.015610 0.419377 0.010687 6 C 0.055828 0.136980 -0.256210 -0.048451 0.010687 5.752299 7 O -0.002712 0.012346 -0.044811 0.011070 -0.006947 -0.160680 8 H -0.014954 0.011288 0.004798 0.018516 -0.000364 -0.024408 9 C 0.005331 -0.033166 0.069244 -0.046251 -0.014369 -0.157345 10 H 0.000021 0.000570 -0.017084 0.005128 -0.009717 -0.044167 11 H -0.000553 0.006653 -0.025833 -0.012712 0.002368 -0.027041 12 H 0.000201 -0.001380 0.002449 0.000483 -0.000907 -0.030474 13 C 0.041137 -0.218939 -0.167450 0.029942 -0.065922 -0.006951 14 H -0.003421 -0.041807 0.014661 -0.001012 -0.000489 -0.017776 15 H -0.007228 -0.030955 -0.000221 -0.002097 -0.010591 0.000045 16 H -0.016556 -0.018758 0.000043 -0.000361 0.000117 -0.000264 17 H -0.001877 0.030099 -0.078865 0.006708 -0.007413 0.349125 7 8 9 10 11 12 1 O -0.002712 -0.014954 0.005331 0.000021 -0.000553 0.000201 2 C 0.012346 0.011288 -0.033166 0.000570 0.006653 -0.001380 3 C -0.044811 0.004798 0.069244 -0.017084 -0.025833 0.002449 4 H 0.011070 0.018516 -0.046251 0.005128 -0.012712 0.000483 5 H -0.006947 -0.000364 -0.014369 -0.009717 0.002368 -0.000907 6 C -0.160680 -0.024408 -0.157345 -0.044167 -0.027041 -0.030474 7 O 8.765593 0.166993 0.044311 -0.002539 -0.004448 -0.007566 8 H 0.166993 0.510767 -0.025864 -0.002673 -0.000548 0.003644 9 C 0.044311 -0.025864 6.313057 0.409868 0.405181 0.401926 10 H -0.002539 -0.002673 0.409868 0.316484 0.022321 0.024002 11 H -0.004448 -0.000548 0.405181 0.022321 0.320740 0.019181 12 H -0.007566 0.003644 0.401926 0.024002 0.019181 0.301296 13 C -0.007375 0.009569 -0.005975 0.000627 -0.000129 0.000026 14 H 0.001389 -0.001118 -0.000401 0.000061 0.000109 -0.000074 15 H 0.000226 -0.000440 0.000302 0.000054 -0.000004 0.000007 16 H -0.000492 0.000091 0.000015 -0.000003 0.000012 -0.000010 17 H -0.121790 0.029051 -0.058680 -0.002941 -0.003307 -0.003274 13 14 15 16 17 1 O 0.041137 -0.003421 -0.007228 -0.016556 -0.001877 2 C -0.218939 -0.041807 -0.030955 -0.018758 0.030099 3 C -0.167450 0.014661 -0.000221 0.000043 -0.078865 4 H 0.029942 -0.001012 -0.002097 -0.000361 0.006708 5 H -0.065922 -0.000489 -0.010591 0.000117 -0.007413 6 C -0.006951 -0.017776 0.000045 -0.000264 0.349125 7 O -0.007375 0.001389 0.000226 -0.000492 -0.121790 8 H 0.009569 -0.001118 -0.000440 0.000091 0.029051 9 C -0.005975 -0.000401 0.000302 0.000015 -0.058680 10 H 0.000627 0.000061 0.000054 -0.000003 -0.002941 11 H -0.000129 0.000109 -0.000004 0.000012 -0.003307 12 H 0.000026 -0.000074 0.000007 -0.000010 -0.003274 13 C 6.219854 0.381232 0.413084 0.395850 0.000435 14 H 0.381232 0.373773 0.007693 0.014672 0.000915 15 H 0.413084 0.007693 0.352302 0.020025 -0.000944 16 H 0.395850 0.014672 0.020025 0.320816 0.000114 17 H 0.000435 0.000915 -0.000944 0.000114 0.491612 Mulliken charges: 1 1 O -0.678271 2 C 0.783867 3 C -0.720271 4 H 0.390574 5 H 0.333887 6 C 0.468803 7 O -0.642568 8 H 0.315653 9 C -1.307185 10 H 0.299990 11 H 0.298009 12 H 0.290470 13 C -1.019015 14 H 0.271595 15 H 0.258742 16 H 0.284688 17 H 0.371033 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.678271 2 C 0.783867 3 C 0.004190 6 C 0.839836 7 O -0.326914 9 C -0.418716 13 C -0.203990 Electronic spatial extent (au): = 940.4167 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0562 Y= -4.6113 Z= 1.1107 Tot= 4.8594 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0835 YY= -49.6614 ZZ= -43.2105 XY= -1.0195 XZ= 2.2436 YZ= 1.7656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9017 YY= -3.6763 ZZ= 2.7746 XY= -1.0195 XZ= 2.2436 YZ= 1.7656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.9864 YYY= -51.6616 ZZZ= 13.1810 XYY= -3.5300 XXY= -29.8684 XXZ= 9.6209 XZZ= -5.1166 YZZ= -15.2917 YYZ= 6.5549 XYZ= 3.6020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -795.1695 YYYY= -282.3370 ZZZZ= -117.5587 XXXY= -15.6524 XXXZ= 7.9721 YYYX= -5.8990 YYYZ= 19.7683 ZZZX= 7.9875 ZZZY= 18.7493 XXYY= -212.9110 XXZZ= -156.8198 YYZZ= -74.0295 XXYZ= 12.5491 YYXZ= 6.5526 ZZXY= -3.9572 N-N= 3.182691645081D+02 E-N=-1.446991107965D+03 KE= 3.453209528670D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.833 1.677 84.240 0.429 -4.424 74.351 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000014435 0.000013548 0.000070660 2 6 -0.000008149 0.000003830 0.000044394 3 6 0.000004050 -0.000007719 0.000047674 4 1 0.000031644 -0.000103700 0.000044899 5 1 0.000002223 0.000010495 0.000152195 6 6 -0.000006842 0.000082712 -0.000012206 7 8 -0.000030720 0.000019642 -0.000173975 8 1 -0.000027304 0.000039747 -0.000167176 9 6 -0.000005232 0.000013386 0.000049086 10 1 0.000013877 -0.000125999 0.000062706 11 1 0.000019634 0.000076755 0.000194734 12 1 -0.000004964 0.000084938 -0.000013663 13 6 0.000163112 -0.000220207 0.000256714 14 1 -0.000124655 -0.000669236 -0.000571266 15 1 0.000379326 0.000479062 -0.000416306 16 1 -0.000368863 0.000099136 0.000440831 17 1 -0.000022703 0.000203611 -0.000009301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669236 RMS 0.000200476 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 40 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 3.19420 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.626656 1.497927 -0.664709 2 6 0 1.421390 0.345755 -0.337547 3 6 0 0.092029 -0.298382 -0.648871 4 1 0 -0.171185 -0.076370 -1.684678 5 1 0 0.134434 -1.376905 -0.508733 6 6 0 -0.998304 0.292717 0.259481 7 8 0 -1.164367 1.679445 0.018082 8 1 0 -0.298776 2.069724 -0.156194 9 6 0 -2.333080 -0.379933 0.014552 10 1 0 -2.629397 -0.244760 -1.026233 11 1 0 -2.272495 -1.446053 0.229689 12 1 0 -3.096277 0.062285 0.653446 13 6 0 2.424434 -0.428206 0.468339 14 1 0 2.122131 -0.362305 1.518536 15 1 0 2.432131 -1.482074 0.197055 16 1 0 3.413377 0.010027 0.363133 17 1 0 -0.702699 0.137105 1.304652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215183 0.000000 3 C 2.362637 1.509647 0.000000 4 H 2.598265 2.128203 1.091544 0.000000 5 H 3.242794 2.157109 1.088416 1.779787 0.000000 6 C 3.032668 2.492825 1.537312 2.144786 2.158908 7 O 2.879055 2.931098 2.436218 2.639827 3.362394 8 H 2.071914 2.442116 2.450181 2.637852 3.491591 9 C 4.434778 3.840135 2.515539 2.766464 2.712269 10 H 4.613203 4.151129 2.747988 2.550434 3.031224 11 H 4.966925 4.144528 2.771280 3.155366 2.518601 12 H 5.109276 4.633761 3.462862 3.747294 3.722824 13 C 2.372812 1.501521 2.589425 3.390651 2.664357 14 H 2.910759 2.106521 2.970362 3.949891 3.014991 15 H 3.204969 2.156004 2.755502 3.506305 2.405953 16 H 2.542179 2.138148 3.485773 4.129174 3.665406 17 H 3.340077 2.692974 2.153484 3.043711 2.506269 6 7 8 9 10 6 C 0.000000 7 O 1.417344 0.000000 8 H 1.954451 0.965369 0.000000 9 C 1.514620 2.367898 3.188787 0.000000 10 H 2.145321 2.634288 3.397881 1.090554 0.000000 11 H 2.155869 3.322870 4.050328 1.089297 1.774211 12 H 2.147044 2.598302 3.537137 1.089134 1.770191 13 C 3.504067 4.186217 3.747742 4.779350 5.273386 14 H 3.428030 4.149840 3.818413 4.702252 5.391352 15 H 3.862857 4.791871 4.494208 4.894410 5.352237 16 H 4.421944 4.884849 4.276930 5.770211 6.205672 17 H 1.097260 2.060877 2.456062 2.142388 3.048115 11 12 13 14 15 11 H 0.000000 12 H 1.770105 0.000000 13 C 4.811871 5.545547 0.000000 14 H 4.706205 5.306641 1.094825 0.000000 15 H 4.704877 5.758180 1.088251 1.759629 0.000000 16 H 5.870870 6.516334 1.086796 1.772259 1.793541 17 H 2.475115 2.481709 3.286025 2.876599 3.698063 16 17 16 H 0.000000 17 H 4.224297 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7835314 1.6770880 1.3924534 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.2717874010 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.626656 1.497927 -0.664709 2 C 2 1.9255 1.100 1.421390 0.345755 -0.337547 3 C 3 1.9255 1.100 0.092029 -0.298382 -0.648871 4 H 4 1.4430 1.100 -0.171185 -0.076370 -1.684678 5 H 5 1.4430 1.100 0.134434 -1.376905 -0.508733 6 C 6 1.9255 1.100 -0.998304 0.292717 0.259481 7 O 7 1.7500 1.100 -1.164367 1.679445 0.018082 8 H 8 1.4430 1.100 -0.298776 2.069724 -0.156194 9 C 9 1.9255 1.100 -2.333080 -0.379933 0.014552 10 H 10 1.4430 1.100 -2.629397 -0.244760 -1.026233 11 H 11 1.4430 1.100 -2.272495 -1.446053 0.229689 12 H 12 1.4430 1.100 -3.096277 0.062285 0.653446 13 C 13 1.9255 1.100 2.424434 -0.428206 0.468339 14 H 14 1.4430 1.100 2.122131 -0.362305 1.518536 15 H 15 1.4430 1.100 2.432131 -1.482074 0.197055 16 H 16 1.4430 1.100 3.413377 0.010027 0.363133 17 H 17 1.4430 1.100 -0.702699 0.137105 1.304652 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.29D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000575 0.001399 0.000118 Rot= 1.000000 0.000446 0.000171 0.000066 Ang= 0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5235123. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1299. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1298 421. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1299. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1321 1153. Error on total polarization charges = 0.01165 SCF Done: E(RM062X) = -346.996691317 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10483710D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63378 -19.62463 -10.64361 -10.60044 -10.54620 Alpha occ. eigenvalues -- -10.54261 -10.52714 -1.18735 -1.14824 -0.89945 Alpha occ. eigenvalues -- -0.85025 -0.80123 -0.68875 -0.63221 -0.60043 Alpha occ. eigenvalues -- -0.55996 -0.55706 -0.52805 -0.50225 -0.48876 Alpha occ. eigenvalues -- -0.46335 -0.45468 -0.45215 -0.44151 -0.42649 Alpha occ. eigenvalues -- -0.40735 -0.35381 -0.33463 Alpha virt. eigenvalues -- 0.00439 0.01325 0.03231 0.03644 0.03698 Alpha virt. eigenvalues -- 0.05757 0.06361 0.07016 0.07608 0.08315 Alpha virt. eigenvalues -- 0.09480 0.10363 0.10602 0.12603 0.12656 Alpha virt. eigenvalues -- 0.13612 0.14329 0.14705 0.15473 0.16396 Alpha virt. eigenvalues -- 0.17519 0.18100 0.18621 0.19285 0.19986 Alpha virt. eigenvalues -- 0.21256 0.21705 0.22085 0.23842 0.24050 Alpha virt. eigenvalues -- 0.24960 0.25200 0.25551 0.25850 0.26733 Alpha virt. eigenvalues -- 0.27195 0.27629 0.28021 0.28522 0.28750 Alpha virt. eigenvalues -- 0.29589 0.30126 0.30771 0.31249 0.31571 Alpha virt. eigenvalues -- 0.32009 0.32204 0.32482 0.32989 0.34271 Alpha virt. eigenvalues -- 0.34707 0.34800 0.35687 0.36902 0.37397 Alpha virt. eigenvalues -- 0.37756 0.38390 0.38929 0.39645 0.40252 Alpha virt. eigenvalues -- 0.40761 0.41543 0.41852 0.42416 0.42794 Alpha virt. eigenvalues -- 0.43780 0.44070 0.44511 0.45705 0.45802 Alpha virt. eigenvalues -- 0.46132 0.47128 0.47698 0.48749 0.49986 Alpha virt. eigenvalues -- 0.50062 0.50578 0.51426 0.52742 0.53577 Alpha virt. eigenvalues -- 0.53882 0.54852 0.55159 0.56441 0.56737 Alpha virt. eigenvalues -- 0.58347 0.59000 0.59704 0.60569 0.61093 Alpha virt. eigenvalues -- 0.61746 0.63069 0.64041 0.64818 0.65440 Alpha virt. eigenvalues -- 0.67307 0.68056 0.68603 0.69072 0.70201 Alpha virt. eigenvalues -- 0.70444 0.70852 0.71414 0.72542 0.73634 Alpha virt. eigenvalues -- 0.73764 0.74398 0.75309 0.75928 0.76456 Alpha virt. eigenvalues -- 0.77997 0.78248 0.79186 0.80080 0.80765 Alpha virt. eigenvalues -- 0.80889 0.81976 0.83390 0.83685 0.84096 Alpha virt. eigenvalues -- 0.87454 0.88577 0.90719 0.91602 0.92111 Alpha virt. eigenvalues -- 0.94368 0.96051 0.97095 0.97839 0.99080 Alpha virt. eigenvalues -- 1.01858 1.03375 1.04552 1.06294 1.06412 Alpha virt. eigenvalues -- 1.08850 1.10453 1.11898 1.12913 1.13784 Alpha virt. eigenvalues -- 1.15551 1.16517 1.19683 1.20342 1.22498 Alpha virt. eigenvalues -- 1.22839 1.24179 1.25195 1.26085 1.26996 Alpha virt. eigenvalues -- 1.28165 1.30174 1.31428 1.32151 1.33788 Alpha virt. eigenvalues -- 1.34500 1.36166 1.38058 1.38249 1.39363 Alpha virt. eigenvalues -- 1.39695 1.40766 1.44649 1.45492 1.46732 Alpha virt. eigenvalues -- 1.48686 1.49954 1.51398 1.52930 1.54110 Alpha virt. eigenvalues -- 1.57630 1.59476 1.61290 1.62357 1.63296 Alpha virt. eigenvalues -- 1.64767 1.65684 1.66317 1.66934 1.67788 Alpha virt. eigenvalues -- 1.69629 1.71212 1.73157 1.73935 1.76674 Alpha virt. eigenvalues -- 1.78315 1.79535 1.84807 1.87115 1.89444 Alpha virt. eigenvalues -- 1.90387 1.92788 1.95469 1.97009 2.01657 Alpha virt. eigenvalues -- 2.02021 2.04371 2.09362 2.10533 2.13095 Alpha virt. eigenvalues -- 2.15145 2.17205 2.20565 2.23585 2.24780 Alpha virt. eigenvalues -- 2.28077 2.30589 2.34548 2.36706 2.40240 Alpha virt. eigenvalues -- 2.41809 2.47700 2.49117 2.55738 2.55981 Alpha virt. eigenvalues -- 2.60248 2.65150 2.67649 2.70836 2.72948 Alpha virt. eigenvalues -- 2.75493 2.76617 2.79412 2.82292 2.83138 Alpha virt. eigenvalues -- 2.83971 2.86377 2.87848 2.89544 2.91208 Alpha virt. eigenvalues -- 2.93338 2.94849 2.95789 2.96574 2.99541 Alpha virt. eigenvalues -- 2.99882 3.03422 3.04632 3.05468 3.07187 Alpha virt. eigenvalues -- 3.08495 3.09337 3.12156 3.12322 3.15019 Alpha virt. eigenvalues -- 3.15411 3.16442 3.17311 3.20498 3.21407 Alpha virt. eigenvalues -- 3.22480 3.24281 3.25286 3.26369 3.27593 Alpha virt. eigenvalues -- 3.28903 3.32236 3.34935 3.36323 3.38013 Alpha virt. eigenvalues -- 3.38382 3.39201 3.40684 3.42326 3.43177 Alpha virt. eigenvalues -- 3.44933 3.47003 3.48399 3.48681 3.49713 Alpha virt. eigenvalues -- 3.51343 3.53603 3.54758 3.55647 3.57703 Alpha virt. eigenvalues -- 3.58218 3.60119 3.61104 3.63227 3.65230 Alpha virt. eigenvalues -- 3.66366 3.68582 3.72208 3.73029 3.74926 Alpha virt. eigenvalues -- 3.76747 3.80104 3.81854 3.84898 3.85948 Alpha virt. eigenvalues -- 3.86924 3.90102 3.91480 3.92504 3.94743 Alpha virt. eigenvalues -- 3.96523 3.98117 3.99714 4.00733 4.02447 Alpha virt. eigenvalues -- 4.03154 4.04715 4.05454 4.07780 4.08497 Alpha virt. eigenvalues -- 4.09612 4.11899 4.12273 4.13337 4.14620 Alpha virt. eigenvalues -- 4.16322 4.19264 4.20152 4.22463 4.23363 Alpha virt. eigenvalues -- 4.24860 4.25365 4.26972 4.30377 4.31540 Alpha virt. eigenvalues -- 4.33675 4.35055 4.39368 4.40403 4.42006 Alpha virt. eigenvalues -- 4.43464 4.46253 4.48385 4.50183 4.53142 Alpha virt. eigenvalues -- 4.57465 4.59688 4.64260 4.67134 4.67472 Alpha virt. eigenvalues -- 4.69657 4.72307 4.74596 4.75306 4.77190 Alpha virt. eigenvalues -- 4.79757 4.82057 4.84872 4.86507 4.90652 Alpha virt. eigenvalues -- 4.92808 5.00044 5.01671 5.03327 5.07606 Alpha virt. eigenvalues -- 5.08928 5.12561 5.13118 5.15710 5.19372 Alpha virt. eigenvalues -- 5.20449 5.23941 5.25464 5.27522 5.28442 Alpha virt. eigenvalues -- 5.31311 5.33236 5.34715 5.35690 5.37335 Alpha virt. eigenvalues -- 5.40141 5.41386 5.42653 5.46976 5.49998 Alpha virt. eigenvalues -- 5.53668 5.60619 5.61639 5.63383 5.64914 Alpha virt. eigenvalues -- 5.65924 5.67554 5.71031 5.73293 5.75435 Alpha virt. eigenvalues -- 5.79243 5.81895 6.00298 6.19312 6.21084 Alpha virt. eigenvalues -- 6.41331 6.52200 6.57104 6.60800 6.68270 Alpha virt. eigenvalues -- 6.72257 6.76288 6.91094 6.92603 6.97032 Alpha virt. eigenvalues -- 7.13876 7.21298 7.27942 7.43925 7.63243 Alpha virt. eigenvalues -- 23.34911 23.43070 23.66635 23.84828 23.91620 Alpha virt. eigenvalues -- 44.52408 44.63026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.775435 -0.143115 -0.005963 0.003550 -0.007322 0.056729 2 C -0.143115 5.828688 -0.335356 -0.020450 0.037871 0.137529 3 C -0.005963 -0.335356 6.952077 0.284085 0.335488 -0.258516 4 H 0.003550 -0.020450 0.284085 0.397226 -0.016165 -0.048803 5 H -0.007322 0.037871 0.335488 -0.016165 0.420176 0.009817 6 C 0.056729 0.137529 -0.258516 -0.048803 0.009817 5.753642 7 O -0.002313 0.012123 -0.044947 0.010977 -0.007018 -0.160805 8 H -0.015767 0.011258 0.004718 0.019079 -0.000542 -0.024886 9 C 0.005357 -0.033015 0.068551 -0.046266 -0.014306 -0.155944 10 H 0.000034 0.000393 -0.017083 0.005091 -0.009731 -0.044066 11 H -0.000542 0.006733 -0.025532 -0.012722 0.002197 -0.027138 12 H 0.000199 -0.001407 0.002522 0.000473 -0.000804 -0.030646 13 C 0.042754 -0.227896 -0.174144 0.031265 -0.067168 -0.006798 14 H -0.003204 -0.041681 0.015041 -0.001129 -0.000307 -0.017961 15 H -0.007457 -0.030206 -0.000247 -0.002258 -0.010281 -0.000019 16 H -0.017072 -0.018144 0.000072 -0.000262 0.000161 -0.000242 17 H -0.002219 0.030034 -0.080696 0.006836 -0.006970 0.349566 7 8 9 10 11 12 1 O -0.002313 -0.015767 0.005357 0.000034 -0.000542 0.000199 2 C 0.012123 0.011258 -0.033015 0.000393 0.006733 -0.001407 3 C -0.044947 0.004718 0.068551 -0.017083 -0.025532 0.002522 4 H 0.010977 0.019079 -0.046266 0.005091 -0.012722 0.000473 5 H -0.007018 -0.000542 -0.014306 -0.009731 0.002197 -0.000804 6 C -0.160805 -0.024886 -0.155944 -0.044066 -0.027138 -0.030646 7 O 8.765463 0.166779 0.045117 -0.002466 -0.004503 -0.007842 8 H 0.166779 0.511405 -0.025983 -0.002681 -0.000548 0.003670 9 C 0.045117 -0.025983 6.313211 0.409650 0.405239 0.402229 10 H -0.002466 -0.002681 0.409650 0.316448 0.022336 0.023999 11 H -0.004503 -0.000548 0.405239 0.022336 0.320694 0.019180 12 H -0.007842 0.003670 0.402229 0.023999 0.019180 0.301364 13 C -0.007537 0.009829 -0.006143 0.000618 -0.000109 0.000035 14 H 0.001397 -0.001146 -0.000402 0.000062 0.000119 -0.000077 15 H 0.000234 -0.000455 0.000304 0.000054 -0.000007 0.000008 16 H -0.000488 0.000103 0.000012 -0.000002 0.000010 -0.000009 17 H -0.121434 0.029194 -0.059032 -0.003034 -0.003262 -0.003448 13 14 15 16 17 1 O 0.042754 -0.003204 -0.007457 -0.017072 -0.002219 2 C -0.227896 -0.041681 -0.030206 -0.018144 0.030034 3 C -0.174144 0.015041 -0.000247 0.000072 -0.080696 4 H 0.031265 -0.001129 -0.002258 -0.000262 0.006836 5 H -0.067168 -0.000307 -0.010281 0.000161 -0.006970 6 C -0.006798 -0.017961 -0.000019 -0.000242 0.349566 7 O -0.007537 0.001397 0.000234 -0.000488 -0.121434 8 H 0.009829 -0.001146 -0.000455 0.000103 0.029194 9 C -0.006143 -0.000402 0.000304 0.000012 -0.059032 10 H 0.000618 0.000062 0.000054 -0.000002 -0.003034 11 H -0.000109 0.000119 -0.000007 0.000010 -0.003262 12 H 0.000035 -0.000077 0.000008 -0.000009 -0.003448 13 C 6.237415 0.380520 0.412434 0.395250 0.000981 14 H 0.380520 0.373776 0.007561 0.014803 0.000645 15 H 0.412434 0.007561 0.351685 0.019819 -0.000960 16 H 0.395250 0.014803 0.019819 0.321695 0.000132 17 H 0.000981 0.000645 -0.000960 0.000132 0.492147 Mulliken charges: 1 1 O -0.679085 2 C 0.786641 3 C -0.720070 4 H 0.389474 5 H 0.334904 6 C 0.468542 7 O -0.642739 8 H 0.315975 9 C -1.308577 10 H 0.300377 11 H 0.297856 12 H 0.290555 13 C -1.021306 14 H 0.271982 15 H 0.259792 16 H 0.284160 17 H 0.371520 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.679085 2 C 0.786641 3 C 0.004308 6 C 0.840062 7 O -0.326764 9 C -0.419790 13 C -0.205372 Electronic spatial extent (au): = 940.6767 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0633 Y= -4.6184 Z= 1.1133 Tot= 4.8682 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0926 YY= -49.6701 ZZ= -43.1985 XY= -1.0258 XZ= 2.2006 YZ= 1.7659 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8945 YY= -3.6830 ZZ= 2.7886 XY= -1.0258 XZ= 2.2006 YZ= 1.7659 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.9482 YYY= -51.7462 ZZZ= 13.1724 XYY= -3.4566 XXY= -29.9268 XXZ= 9.6482 XZZ= -5.1064 YZZ= -15.3343 YYZ= 6.5462 XYZ= 3.5410 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -795.6778 YYYY= -283.0318 ZZZZ= -117.0803 XXXY= -15.2361 XXXZ= 8.0293 YYYX= -5.5215 YYYZ= 19.9336 ZZZX= 7.8578 ZZZY= 18.8712 XXYY= -212.9420 XXZZ= -156.8257 YYZZ= -73.9452 XXYZ= 12.7201 YYXZ= 6.3678 ZZXY= -3.8648 N-N= 3.182717874010D+02 E-N=-1.446997300589D+03 KE= 3.453211522670D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.812 1.653 84.297 0.435 -4.428 74.331 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000016927 0.000009738 0.000074421 2 6 -0.000011283 0.000004961 0.000047320 3 6 0.000002213 -0.000010061 0.000049135 4 1 0.000032126 -0.000109482 0.000048424 5 1 0.000001274 0.000011227 0.000156808 6 6 -0.000008157 0.000080811 -0.000012080 7 8 -0.000029295 0.000015391 -0.000173270 8 1 -0.000026307 0.000036091 -0.000167005 9 6 -0.000007701 0.000014293 0.000046399 10 1 0.000013375 -0.000121243 0.000060469 11 1 0.000015384 0.000077156 0.000187665 12 1 -0.000006924 0.000084145 -0.000016716 13 6 0.000158247 -0.000214515 0.000257047 14 1 -0.000104501 -0.000654575 -0.000574552 15 1 0.000371542 0.000492720 -0.000396112 16 1 -0.000359621 0.000082312 0.000423630 17 1 -0.000023446 0.000201032 -0.000011583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654575 RMS 0.000197506 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 40 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09964 NET REACTION COORDINATE UP TO THIS POINT = 3.29384 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.625445 1.499178 -0.660774 2 6 0 1.421576 0.346206 -0.335596 3 6 0 0.092315 -0.298818 -0.645782 4 1 0 -0.169598 -0.081389 -1.682924 5 1 0 0.134686 -1.376788 -0.501160 6 6 0 -0.998999 0.296221 0.258687 7 8 0 -1.166025 1.681471 0.009643 8 1 0 -0.300141 2.071443 -0.164071 9 6 0 -2.333084 -0.378930 0.017053 10 1 0 -2.629029 -0.250391 -1.024674 11 1 0 -2.271708 -1.443663 0.238739 12 1 0 -3.096958 0.066509 0.652894 13 6 0 2.425776 -0.430139 0.466005 14 1 0 2.110551 -0.390748 1.513731 15 1 0 2.448486 -1.478183 0.173146 16 1 0 3.410448 0.021486 0.380221 17 1 0 -0.703741 0.146536 1.304861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215174 0.000000 3 C 2.362943 1.509704 0.000000 4 H 2.600993 2.128372 1.091575 0.000000 5 H 3.243304 2.156897 1.088453 1.779666 0.000000 6 C 3.029888 2.492961 1.537238 2.144842 2.159067 7 O 2.876629 2.932201 2.436092 2.639190 3.362397 8 H 2.069319 2.443394 2.450347 2.637924 3.491847 9 C 4.433587 3.840268 2.515617 2.767512 2.711855 10 H 4.614538 4.151886 2.748020 2.551598 3.030009 11 H 4.965606 4.144133 2.771579 3.157126 2.518463 12 H 5.106795 4.633843 3.462872 3.747980 3.722697 13 C 2.373273 1.501230 2.588118 3.387549 2.660948 14 H 2.921579 2.106608 2.957233 3.938704 2.989332 15 H 3.199609 2.154474 2.759183 3.500056 2.412186 16 H 2.540370 2.138562 3.487877 4.133265 3.669144 17 H 3.334437 2.692200 2.153382 3.043701 2.507028 6 7 8 9 10 6 C 0.000000 7 O 1.417334 0.000000 8 H 1.954108 0.965406 0.000000 9 C 1.514596 2.367981 3.189042 0.000000 10 H 2.145413 2.634821 3.399304 1.090550 0.000000 11 H 2.155779 3.322872 4.050345 1.089297 1.774201 12 H 2.146998 2.598149 3.536860 1.089134 1.770203 13 C 3.507088 4.191443 3.753070 4.780265 5.273091 14 H 3.422918 4.158404 3.832602 4.688932 5.378366 15 H 3.878271 4.803627 4.502056 4.908782 5.359422 16 H 4.419669 4.882313 4.273997 5.768915 6.206684 17 H 1.097298 2.060903 2.454774 2.142271 3.048117 11 12 13 14 15 11 H 0.000000 12 H 1.770079 0.000000 13 C 4.810950 5.548169 0.000000 14 H 4.683848 5.297950 1.094829 0.000000 15 H 4.720776 5.776520 1.088429 1.758944 0.000000 16 H 5.869716 6.513272 1.086693 1.773277 1.793671 17 H 2.474645 2.481724 3.290914 2.872724 3.722503 16 17 16 H 0.000000 17 H 4.218667 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7849864 1.6778179 1.3912335 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.2752592251 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.625445 1.499178 -0.660774 2 C 2 1.9255 1.100 1.421576 0.346206 -0.335596 3 C 3 1.9255 1.100 0.092315 -0.298818 -0.645782 4 H 4 1.4430 1.100 -0.169598 -0.081389 -1.682924 5 H 5 1.4430 1.100 0.134686 -1.376788 -0.501160 6 C 6 1.9255 1.100 -0.998999 0.296221 0.258687 7 O 7 1.7500 1.100 -1.166025 1.681471 0.009643 8 H 8 1.4430 1.100 -0.300141 2.071443 -0.164071 9 C 9 1.9255 1.100 -2.333084 -0.378930 0.017053 10 H 10 1.4430 1.100 -2.629029 -0.250391 -1.024674 11 H 11 1.4430 1.100 -2.271708 -1.443663 0.238739 12 H 12 1.4430 1.100 -3.096958 0.066509 0.652894 13 C 13 1.9255 1.100 2.425776 -0.430139 0.466005 14 H 14 1.4430 1.100 2.110551 -0.390748 1.513731 15 H 15 1.4430 1.100 2.448486 -1.478183 0.173146 16 H 16 1.4430 1.100 3.410448 0.021486 0.380221 17 H 17 1.4430 1.100 -0.703741 0.146536 1.304861 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.30D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000637 0.001407 0.000200 Rot= 1.000000 0.000447 0.000192 0.000054 Ang= 0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5179788. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1290. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1284 993. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1290. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1298 1290. Error on total polarization charges = 0.01165 SCF Done: E(RM062X) = -346.996803065 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10421111D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63384 -19.62452 -10.64361 -10.60037 -10.54619 Alpha occ. eigenvalues -- -10.54265 -10.52711 -1.18738 -1.14814 -0.89949 Alpha occ. eigenvalues -- -0.85034 -0.80117 -0.68867 -0.63223 -0.60044 Alpha occ. eigenvalues -- -0.55988 -0.55708 -0.52804 -0.50226 -0.48878 Alpha occ. eigenvalues -- -0.46329 -0.45472 -0.45216 -0.44149 -0.42655 Alpha occ. eigenvalues -- -0.40740 -0.35374 -0.33462 Alpha virt. eigenvalues -- 0.00462 0.01325 0.03230 0.03643 0.03702 Alpha virt. eigenvalues -- 0.05759 0.06358 0.07017 0.07596 0.08324 Alpha virt. eigenvalues -- 0.09461 0.10363 0.10609 0.12588 0.12643 Alpha virt. eigenvalues -- 0.13624 0.14315 0.14701 0.15467 0.16389 Alpha virt. eigenvalues -- 0.17542 0.18109 0.18614 0.19333 0.19967 Alpha virt. eigenvalues -- 0.21253 0.21726 0.22060 0.23839 0.24036 Alpha virt. eigenvalues -- 0.24988 0.25188 0.25559 0.25856 0.26757 Alpha virt. eigenvalues -- 0.27215 0.27648 0.27981 0.28523 0.28759 Alpha virt. eigenvalues -- 0.29517 0.30154 0.30742 0.31228 0.31631 Alpha virt. eigenvalues -- 0.32020 0.32183 0.32510 0.32955 0.34260 Alpha virt. eigenvalues -- 0.34673 0.34801 0.35752 0.36917 0.37425 Alpha virt. eigenvalues -- 0.37715 0.38431 0.38926 0.39690 0.40245 Alpha virt. eigenvalues -- 0.40810 0.41548 0.41923 0.42369 0.42793 Alpha virt. eigenvalues -- 0.43732 0.44101 0.44513 0.45657 0.45812 Alpha virt. eigenvalues -- 0.46184 0.47103 0.47667 0.48747 0.49972 Alpha virt. eigenvalues -- 0.50143 0.50536 0.51401 0.52694 0.53541 Alpha virt. eigenvalues -- 0.53891 0.54708 0.55116 0.56483 0.56744 Alpha virt. eigenvalues -- 0.58329 0.59072 0.59839 0.60499 0.61013 Alpha virt. eigenvalues -- 0.61798 0.63050 0.64028 0.64888 0.65430 Alpha virt. eigenvalues -- 0.67437 0.68074 0.68596 0.69094 0.70204 Alpha virt. eigenvalues -- 0.70387 0.70879 0.71431 0.72497 0.73683 Alpha virt. eigenvalues -- 0.73755 0.74437 0.75263 0.75900 0.76495 Alpha virt. eigenvalues -- 0.77973 0.78225 0.79283 0.79991 0.80737 Alpha virt. eigenvalues -- 0.80848 0.81938 0.83349 0.83681 0.84086 Alpha virt. eigenvalues -- 0.87484 0.88844 0.90596 0.91557 0.92228 Alpha virt. eigenvalues -- 0.94491 0.96019 0.97000 0.97869 0.99062 Alpha virt. eigenvalues -- 1.01716 1.03334 1.04488 1.06281 1.06458 Alpha virt. eigenvalues -- 1.08885 1.10384 1.11979 1.12935 1.13869 Alpha virt. eigenvalues -- 1.15575 1.16567 1.19575 1.20396 1.22503 Alpha virt. eigenvalues -- 1.22819 1.24282 1.25216 1.26088 1.27022 Alpha virt. eigenvalues -- 1.28180 1.30090 1.31354 1.32370 1.33728 Alpha virt. eigenvalues -- 1.34511 1.36159 1.38008 1.38183 1.39432 Alpha virt. eigenvalues -- 1.39665 1.40735 1.44629 1.45596 1.46727 Alpha virt. eigenvalues -- 1.48774 1.49958 1.51360 1.52880 1.54151 Alpha virt. eigenvalues -- 1.57426 1.59561 1.61354 1.62238 1.63317 Alpha virt. eigenvalues -- 1.64635 1.65678 1.66356 1.67007 1.67822 Alpha virt. eigenvalues -- 1.69620 1.71191 1.73132 1.74067 1.76543 Alpha virt. eigenvalues -- 1.78272 1.79532 1.84834 1.87100 1.89520 Alpha virt. eigenvalues -- 1.90440 1.92725 1.95466 1.96977 2.01714 Alpha virt. eigenvalues -- 2.02067 2.04428 2.09432 2.10609 2.13111 Alpha virt. eigenvalues -- 2.15111 2.17220 2.20650 2.23604 2.24779 Alpha virt. eigenvalues -- 2.28002 2.30578 2.34597 2.36615 2.40300 Alpha virt. eigenvalues -- 2.41405 2.47512 2.49146 2.55891 2.56013 Alpha virt. eigenvalues -- 2.60380 2.65137 2.67747 2.71022 2.73063 Alpha virt. eigenvalues -- 2.75452 2.76546 2.79436 2.82325 2.83261 Alpha virt. eigenvalues -- 2.83881 2.86304 2.87936 2.89587 2.91254 Alpha virt. eigenvalues -- 2.93320 2.94845 2.95849 2.96592 2.99201 Alpha virt. eigenvalues -- 2.99920 3.03413 3.04618 3.05497 3.07243 Alpha virt. eigenvalues -- 3.08625 3.09348 3.12106 3.12320 3.14912 Alpha virt. eigenvalues -- 3.15425 3.16481 3.17294 3.20632 3.21350 Alpha virt. eigenvalues -- 3.22487 3.24323 3.25337 3.26319 3.27545 Alpha virt. eigenvalues -- 3.29006 3.32366 3.34928 3.36280 3.38064 Alpha virt. eigenvalues -- 3.38430 3.39158 3.40735 3.42277 3.43167 Alpha virt. eigenvalues -- 3.44968 3.46963 3.48487 3.48693 3.49768 Alpha virt. eigenvalues -- 3.51348 3.53576 3.54764 3.55642 3.57808 Alpha virt. eigenvalues -- 3.58265 3.60155 3.61130 3.63162 3.65139 Alpha virt. eigenvalues -- 3.66174 3.68627 3.72355 3.73028 3.74953 Alpha virt. eigenvalues -- 3.76775 3.80081 3.81894 3.84823 3.85913 Alpha virt. eigenvalues -- 3.86904 3.90088 3.91597 3.92617 3.94769 Alpha virt. eigenvalues -- 3.96526 3.98138 3.99633 4.00692 4.02420 Alpha virt. eigenvalues -- 4.03163 4.04890 4.05496 4.07687 4.08549 Alpha virt. eigenvalues -- 4.09521 4.11823 4.12286 4.13191 4.14587 Alpha virt. eigenvalues -- 4.16314 4.19205 4.20081 4.22166 4.23353 Alpha virt. eigenvalues -- 4.24911 4.25311 4.27046 4.30507 4.31658 Alpha virt. eigenvalues -- 4.33644 4.35031 4.39433 4.40391 4.42019 Alpha virt. eigenvalues -- 4.43526 4.46187 4.48370 4.50300 4.53175 Alpha virt. eigenvalues -- 4.57434 4.59729 4.64174 4.67220 4.67448 Alpha virt. eigenvalues -- 4.69737 4.72310 4.74712 4.75235 4.77244 Alpha virt. eigenvalues -- 4.79679 4.82089 4.84939 4.86535 4.90608 Alpha virt. eigenvalues -- 4.92709 5.00044 5.01893 5.03325 5.07600 Alpha virt. eigenvalues -- 5.08893 5.12522 5.13122 5.15724 5.19324 Alpha virt. eigenvalues -- 5.20443 5.24008 5.25524 5.27464 5.28612 Alpha virt. eigenvalues -- 5.31383 5.33243 5.34720 5.35647 5.37352 Alpha virt. eigenvalues -- 5.40171 5.41204 5.42693 5.47140 5.49956 Alpha virt. eigenvalues -- 5.53635 5.60637 5.61522 5.63403 5.64987 Alpha virt. eigenvalues -- 5.65959 5.67540 5.71020 5.73310 5.75378 Alpha virt. eigenvalues -- 5.79189 5.81953 6.00294 6.19412 6.21106 Alpha virt. eigenvalues -- 6.41343 6.52190 6.57168 6.60769 6.68241 Alpha virt. eigenvalues -- 6.72256 6.76388 6.91125 6.92588 6.97044 Alpha virt. eigenvalues -- 7.13952 7.21318 7.27930 7.43932 7.63252 Alpha virt. eigenvalues -- 23.34988 23.43113 23.66380 23.85132 23.91632 Alpha virt. eigenvalues -- 44.52502 44.63015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.777275 -0.143413 -0.006654 0.002500 -0.007348 0.057549 2 C -0.143413 5.826132 -0.327987 -0.019665 0.036772 0.138524 3 C -0.006654 -0.327987 6.957827 0.282082 0.336705 -0.261339 4 H 0.002500 -0.019665 0.282082 0.399753 -0.016757 -0.049066 5 H -0.007348 0.036772 0.336705 -0.016757 0.420531 0.009122 6 C 0.057549 0.138524 -0.261339 -0.049066 0.009122 5.755131 7 O -0.001936 0.011967 -0.045003 0.010865 -0.007057 -0.161046 8 H -0.016631 0.011237 0.004635 0.019630 -0.000742 -0.025374 9 C 0.005381 -0.032842 0.067774 -0.046284 -0.014174 -0.154555 10 H 0.000050 0.000218 -0.017043 0.005056 -0.009740 -0.043996 11 H -0.000533 0.006829 -0.025267 -0.012719 0.002031 -0.027204 12 H 0.000196 -0.001439 0.002617 0.000460 -0.000708 -0.030860 13 C 0.044293 -0.237211 -0.180430 0.032539 -0.068383 -0.006977 14 H -0.002960 -0.041616 0.015342 -0.001254 -0.000128 -0.018065 15 H -0.007670 -0.029452 -0.000349 -0.002426 -0.009926 -0.000092 16 H -0.017606 -0.017509 0.000124 -0.000164 0.000214 -0.000220 17 H -0.002583 0.029870 -0.082540 0.006976 -0.006579 0.350232 7 8 9 10 11 12 1 O -0.001936 -0.016631 0.005381 0.000050 -0.000533 0.000196 2 C 0.011967 0.011237 -0.032842 0.000218 0.006829 -0.001439 3 C -0.045003 0.004635 0.067774 -0.017043 -0.025267 0.002617 4 H 0.010865 0.019630 -0.046284 0.005056 -0.012719 0.000460 5 H -0.007057 -0.000742 -0.014174 -0.009740 0.002031 -0.000708 6 C -0.161046 -0.025374 -0.154555 -0.043996 -0.027204 -0.030860 7 O 8.765001 0.166549 0.045717 -0.002390 -0.004565 -0.008093 8 H 0.166549 0.512130 -0.026083 -0.002685 -0.000547 0.003696 9 C 0.045717 -0.026083 6.313536 0.409443 0.405257 0.402506 10 H -0.002390 -0.002685 0.409443 0.316425 0.022337 0.024013 11 H -0.004565 -0.000547 0.405257 0.022337 0.320646 0.019176 12 H -0.008093 0.003696 0.402506 0.024013 0.019176 0.301401 13 C -0.007635 0.010080 -0.006305 0.000611 -0.000092 0.000046 14 H 0.001394 -0.001171 -0.000400 0.000064 0.000129 -0.000080 15 H 0.000242 -0.000472 0.000303 0.000052 -0.000009 0.000009 16 H -0.000481 0.000114 0.000009 -0.000001 0.000009 -0.000009 17 H -0.120687 0.029297 -0.059272 -0.003114 -0.003190 -0.003625 13 14 15 16 17 1 O 0.044293 -0.002960 -0.007670 -0.017606 -0.002583 2 C -0.237211 -0.041616 -0.029452 -0.017509 0.029870 3 C -0.180430 0.015342 -0.000349 0.000124 -0.082540 4 H 0.032539 -0.001254 -0.002426 -0.000164 0.006976 5 H -0.068383 -0.000128 -0.009926 0.000214 -0.006579 6 C -0.006977 -0.018065 -0.000092 -0.000220 0.350232 7 O -0.007635 0.001394 0.000242 -0.000481 -0.120687 8 H 0.010080 -0.001171 -0.000472 0.000114 0.029297 9 C -0.006305 -0.000400 0.000303 0.000009 -0.059272 10 H 0.000611 0.000064 0.000052 -0.000001 -0.003114 11 H -0.000092 0.000129 -0.000009 0.000009 -0.003190 12 H 0.000046 -0.000080 0.000009 -0.000009 -0.003625 13 C 6.255584 0.379988 0.411749 0.394497 0.001560 14 H 0.379988 0.373544 0.007449 0.014975 0.000362 15 H 0.411749 0.007449 0.350953 0.019682 -0.000970 16 H 0.394497 0.014975 0.019682 0.322355 0.000146 17 H 0.001560 0.000362 -0.000970 0.000146 0.492075 Mulliken charges: 1 1 O -0.679911 2 C 0.789587 3 C -0.720495 4 H 0.388472 5 H 0.336167 6 C 0.468237 7 O -0.642843 8 H 0.316338 9 C -1.310010 10 H 0.300701 11 H 0.297712 12 H 0.290695 13 C -1.023913 14 H 0.272427 15 H 0.260929 16 H 0.283866 17 H 0.372041 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.679911 2 C 0.789587 3 C 0.004145 6 C 0.840278 7 O -0.326505 9 C -0.420903 13 C -0.206691 Electronic spatial extent (au): = 940.9397 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0712 Y= -4.6256 Z= 1.1153 Tot= 4.8772 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0988 YY= -49.6794 ZZ= -43.1864 XY= -1.0319 XZ= 2.1554 YZ= 1.7657 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8894 YY= -3.6912 ZZ= 2.8018 XY= -1.0319 XZ= 2.1554 YZ= 1.7657 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.8964 YYY= -51.8308 ZZZ= 13.1540 XYY= -3.3829 XXY= -29.9862 XXZ= 9.6704 XZZ= -5.0909 YZZ= -15.3766 YYZ= 6.5373 XYZ= 3.4789 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -796.1930 YYYY= -283.7414 ZZZZ= -116.5916 XXXY= -14.8293 XXXZ= 8.0499 YYYX= -5.1375 YYYZ= 20.0886 ZZZX= 7.7003 ZZZY= 18.9900 XXYY= -212.9768 XXZZ= -156.8225 YYZZ= -73.8475 XXYZ= 12.8960 YYXZ= 6.1742 ZZXY= -3.7681 N-N= 3.182752592251D+02 E-N=-1.447005305990D+03 KE= 3.453213613343D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.792 1.627 84.355 0.441 -4.428 74.309 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000019087 0.000008738 0.000077480 2 6 -0.000014537 0.000004713 0.000051052 3 6 0.000000918 -0.000011859 0.000050700 4 1 0.000033022 -0.000113190 0.000051119 5 1 0.000000269 0.000013228 0.000158118 6 6 -0.000009032 0.000078526 -0.000012022 7 8 -0.000028866 0.000012103 -0.000172080 8 1 -0.000026045 0.000032899 -0.000166098 9 6 -0.000009416 0.000014787 0.000044394 10 1 0.000013159 -0.000117536 0.000058154 11 1 0.000012037 0.000076388 0.000181589 12 1 -0.000008421 0.000082828 -0.000019480 13 6 0.000147077 -0.000214283 0.000264794 14 1 -0.000082535 -0.000635857 -0.000583933 15 1 0.000363889 0.000504553 -0.000375079 16 1 -0.000349208 0.000066237 0.000405160 17 1 -0.000023224 0.000197724 -0.000013867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635857 RMS 0.000194719 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 40 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09965 NET REACTION COORDINATE UP TO THIS POINT = 3.39349 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.624076 1.500528 -0.656467 2 6 0 1.421695 0.346705 -0.333411 3 6 0 0.092605 -0.299296 -0.642565 4 1 0 -0.167910 -0.086597 -1.681068 5 1 0 0.134957 -1.376672 -0.493333 6 6 0 -0.999769 0.299721 0.257859 7 8 0 -1.167758 1.683424 0.001039 8 1 0 -0.301573 2.073089 -0.172082 9 6 0 -2.333148 -0.377929 0.019488 10 1 0 -2.628634 -0.256056 -1.023167 11 1 0 -2.271020 -1.441228 0.247747 12 1 0 -3.097742 0.070750 0.652177 13 6 0 2.427183 -0.432022 0.463723 14 1 0 2.099703 -0.419281 1.508325 15 1 0 2.464957 -1.473609 0.149459 16 1 0 3.407271 0.032417 0.397246 17 1 0 -0.704894 0.156055 1.305029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215168 0.000000 3 C 2.363252 1.509759 0.000000 4 H 2.603841 2.128561 1.091603 0.000000 5 H 3.243820 2.156686 1.088487 1.779533 0.000000 6 C 3.026961 2.493050 1.537162 2.144918 2.159209 7 O 2.874039 2.933248 2.435964 2.638590 3.362388 8 H 2.066538 2.444603 2.450498 2.638020 3.492079 9 C 4.432284 3.840375 2.515706 2.768577 2.711459 10 H 4.615799 4.152619 2.748066 2.552786 3.028851 11 H 4.964203 4.143742 2.771893 3.158866 2.518351 12 H 5.104153 4.633881 3.462890 3.748694 3.722575 13 C 2.373722 1.500948 2.586840 3.384369 2.657559 14 H 2.932270 2.106756 2.944344 3.927464 2.963690 15 H 3.194071 2.152928 2.763036 3.493798 2.418983 16 H 2.538788 2.138960 3.489735 4.137085 3.672425 17 H 3.328539 2.691322 2.153247 3.043683 2.507729 6 7 8 9 10 6 C 0.000000 7 O 1.417325 0.000000 8 H 1.953756 0.965446 0.000000 9 C 1.514572 2.368048 3.189277 0.000000 10 H 2.145487 2.635288 3.400658 1.090547 0.000000 11 H 2.155710 3.322876 4.050359 1.089297 1.774188 12 H 2.146953 2.597987 3.536570 1.089134 1.770209 13 C 3.510246 4.196759 3.758449 4.781320 5.272863 14 H 3.418677 4.167682 3.847311 4.676378 5.365842 15 H 3.893684 4.815133 4.509562 4.923334 5.366764 16 H 4.417339 4.879928 4.271300 5.767452 6.207491 17 H 1.097340 2.060943 2.453476 2.142187 3.048131 11 12 13 14 15 11 H 0.000000 12 H 1.770060 0.000000 13 C 4.810224 5.550954 0.000000 14 H 4.662258 5.290232 1.094805 0.000000 15 H 4.737108 5.794946 1.088620 1.758276 0.000000 16 H 5.868303 6.510120 1.086598 1.774334 1.793731 17 H 2.474250 2.481777 3.295988 2.870209 3.746878 16 17 16 H 0.000000 17 H 4.212987 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7866985 1.6785425 1.3899951 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.2795638873 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.624076 1.500528 -0.656467 2 C 2 1.9255 1.100 1.421695 0.346705 -0.333411 3 C 3 1.9255 1.100 0.092605 -0.299296 -0.642565 4 H 4 1.4430 1.100 -0.167910 -0.086597 -1.681068 5 H 5 1.4430 1.100 0.134957 -1.376672 -0.493333 6 C 6 1.9255 1.100 -0.999769 0.299721 0.257859 7 O 7 1.7500 1.100 -1.167758 1.683424 0.001039 8 H 8 1.4430 1.100 -0.301573 2.073089 -0.172082 9 C 9 1.9255 1.100 -2.333148 -0.377929 0.019488 10 H 10 1.4430 1.100 -2.628634 -0.256056 -1.023167 11 H 11 1.4430 1.100 -2.271020 -1.441228 0.247747 12 H 12 1.4430 1.100 -3.097742 0.070750 0.652177 13 C 13 1.9255 1.100 2.427183 -0.432022 0.463723 14 H 14 1.4430 1.100 2.099703 -0.419281 1.508325 15 H 15 1.4430 1.100 2.464957 -1.473609 0.149459 16 H 16 1.4430 1.100 3.407271 0.032417 0.397246 17 H 17 1.4430 1.100 -0.704894 0.156055 1.305029 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.31D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000705 0.001414 0.000286 Rot= 1.000000 0.000442 0.000216 0.000040 Ang= 0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5179788. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1288. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 730 436. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1288. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-15 for 1311 1295. Error on total polarization charges = 0.01165 SCF Done: E(RM062X) = -346.996912623 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10003939D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 8.44D-02 8.14D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 8.06D-03 2.35D-02. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 2.50D-04 2.15D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 2.47D-06 2.33D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 1.86D-08 1.66D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 1.15D-10 1.22D-06. 38 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 5.91D-13 6.11D-08. 2 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 2.46D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 328 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63390 -19.62441 -10.64361 -10.60030 -10.54618 Alpha occ. eigenvalues -- -10.54269 -10.52709 -1.18742 -1.14805 -0.89953 Alpha occ. eigenvalues -- -0.85044 -0.80112 -0.68859 -0.63225 -0.60044 Alpha occ. eigenvalues -- -0.55980 -0.55710 -0.52804 -0.50229 -0.48881 Alpha occ. eigenvalues -- -0.46324 -0.45475 -0.45216 -0.44147 -0.42660 Alpha occ. eigenvalues -- -0.40745 -0.35366 -0.33461 Alpha virt. eigenvalues -- 0.00484 0.01324 0.03229 0.03641 0.03706 Alpha virt. eigenvalues -- 0.05762 0.06355 0.07018 0.07585 0.08331 Alpha virt. eigenvalues -- 0.09442 0.10362 0.10618 0.12566 0.12634 Alpha virt. eigenvalues -- 0.13637 0.14296 0.14701 0.15457 0.16386 Alpha virt. eigenvalues -- 0.17562 0.18118 0.18607 0.19384 0.19949 Alpha virt. eigenvalues -- 0.21249 0.21748 0.22035 0.23832 0.24025 Alpha virt. eigenvalues -- 0.25014 0.25178 0.25570 0.25863 0.26778 Alpha virt. eigenvalues -- 0.27231 0.27659 0.27945 0.28522 0.28771 Alpha virt. eigenvalues -- 0.29445 0.30184 0.30711 0.31205 0.31675 Alpha virt. eigenvalues -- 0.32033 0.32163 0.32554 0.32925 0.34239 Alpha virt. eigenvalues -- 0.34641 0.34806 0.35810 0.36929 0.37455 Alpha virt. eigenvalues -- 0.37675 0.38466 0.38922 0.39737 0.40238 Alpha virt. eigenvalues -- 0.40862 0.41555 0.42002 0.42328 0.42791 Alpha virt. eigenvalues -- 0.43678 0.44118 0.44531 0.45573 0.45835 Alpha virt. eigenvalues -- 0.46264 0.47075 0.47642 0.48729 0.49906 Alpha virt. eigenvalues -- 0.50267 0.50495 0.51384 0.52642 0.53490 Alpha virt. eigenvalues -- 0.53901 0.54557 0.55101 0.56521 0.56773 Alpha virt. eigenvalues -- 0.58307 0.59113 0.59997 0.60422 0.60940 Alpha virt. eigenvalues -- 0.61846 0.63021 0.64016 0.64951 0.65431 Alpha virt. eigenvalues -- 0.67571 0.68098 0.68582 0.69106 0.70201 Alpha virt. eigenvalues -- 0.70333 0.70919 0.71454 0.72443 0.73716 Alpha virt. eigenvalues -- 0.73758 0.74481 0.75217 0.75872 0.76542 Alpha virt. eigenvalues -- 0.77947 0.78200 0.79388 0.79897 0.80669 Alpha virt. eigenvalues -- 0.80833 0.81904 0.83297 0.83687 0.84086 Alpha virt. eigenvalues -- 0.87521 0.89115 0.90470 0.91523 0.92354 Alpha virt. eigenvalues -- 0.94637 0.95989 0.96904 0.97901 0.99050 Alpha virt. eigenvalues -- 1.01573 1.03264 1.04430 1.06239 1.06529 Alpha virt. eigenvalues -- 1.08914 1.10295 1.12064 1.12963 1.13964 Alpha virt. eigenvalues -- 1.15594 1.16627 1.19468 1.20442 1.22489 Alpha virt. eigenvalues -- 1.22813 1.24372 1.25199 1.26136 1.27045 Alpha virt. eigenvalues -- 1.28199 1.30002 1.31260 1.32534 1.33656 Alpha virt. eigenvalues -- 1.34562 1.36164 1.37862 1.38182 1.39468 Alpha virt. eigenvalues -- 1.39701 1.40710 1.44623 1.45675 1.46705 Alpha virt. eigenvalues -- 1.48848 1.49974 1.51332 1.52818 1.54205 Alpha virt. eigenvalues -- 1.57246 1.59635 1.61437 1.62130 1.63332 Alpha virt. eigenvalues -- 1.64523 1.65657 1.66417 1.67083 1.67861 Alpha virt. eigenvalues -- 1.69604 1.71159 1.73087 1.74208 1.76409 Alpha virt. eigenvalues -- 1.78233 1.79527 1.84865 1.87075 1.89609 Alpha virt. eigenvalues -- 1.90489 1.92671 1.95449 1.96953 2.01777 Alpha virt. eigenvalues -- 2.02133 2.04474 2.09500 2.10695 2.13135 Alpha virt. eigenvalues -- 2.15068 2.17252 2.20733 2.23614 2.24779 Alpha virt. eigenvalues -- 2.27928 2.30572 2.34647 2.36516 2.40358 Alpha virt. eigenvalues -- 2.40993 2.47329 2.49184 2.56024 2.56066 Alpha virt. eigenvalues -- 2.60515 2.65120 2.67838 2.71205 2.73171 Alpha virt. eigenvalues -- 2.75477 2.76474 2.79466 2.82357 2.83380 Alpha virt. eigenvalues -- 2.83791 2.86220 2.88023 2.89624 2.91285 Alpha virt. eigenvalues -- 2.93284 2.94840 2.95854 2.96648 2.98870 Alpha virt. eigenvalues -- 2.99987 3.03393 3.04592 3.05547 3.07296 Alpha virt. eigenvalues -- 3.08740 3.09365 3.12012 3.12351 3.14800 Alpha virt. eigenvalues -- 3.15446 3.16521 3.17270 3.20766 3.21297 Alpha virt. eigenvalues -- 3.22491 3.24372 3.25403 3.26271 3.27508 Alpha virt. eigenvalues -- 3.29101 3.32481 3.34906 3.36235 3.38111 Alpha virt. eigenvalues -- 3.38470 3.39114 3.40792 3.42213 3.43144 Alpha virt. eigenvalues -- 3.44985 3.46929 3.48562 3.48728 3.49825 Alpha virt. eigenvalues -- 3.51377 3.53554 3.54767 3.55631 3.57825 Alpha virt. eigenvalues -- 3.58382 3.60184 3.61166 3.63058 3.65089 Alpha virt. eigenvalues -- 3.65975 3.68697 3.72444 3.73057 3.74970 Alpha virt. eigenvalues -- 3.76799 3.80048 3.81945 3.84742 3.85895 Alpha virt. eigenvalues -- 3.86882 3.90071 3.91666 3.92766 3.94795 Alpha virt. eigenvalues -- 3.96535 3.98159 3.99544 4.00662 4.02414 Alpha virt. eigenvalues -- 4.03138 4.05073 4.05602 4.07595 4.08590 Alpha virt. eigenvalues -- 4.09426 4.11747 4.12280 4.13031 4.14551 Alpha virt. eigenvalues -- 4.16306 4.19133 4.19999 4.21891 4.23356 Alpha virt. eigenvalues -- 4.24930 4.25273 4.27128 4.30608 4.31781 Alpha virt. eigenvalues -- 4.33641 4.34996 4.39444 4.40390 4.42054 Alpha virt. eigenvalues -- 4.43650 4.46108 4.48370 4.50441 4.53213 Alpha virt. eigenvalues -- 4.57409 4.59771 4.64088 4.67276 4.67453 Alpha virt. eigenvalues -- 4.69796 4.72310 4.74764 4.75220 4.77297 Alpha virt. eigenvalues -- 4.79597 4.82122 4.85013 4.86566 4.90563 Alpha virt. eigenvalues -- 4.92618 5.00044 5.02127 5.03332 5.07589 Alpha virt. eigenvalues -- 5.08857 5.12479 5.13124 5.15736 5.19262 Alpha virt. eigenvalues -- 5.20460 5.24074 5.25570 5.27411 5.28777 Alpha virt. eigenvalues -- 5.31459 5.33250 5.34718 5.35604 5.37377 Alpha virt. eigenvalues -- 5.40200 5.41044 5.42734 5.47294 5.49903 Alpha virt. eigenvalues -- 5.53598 5.60656 5.61402 5.63427 5.65068 Alpha virt. eigenvalues -- 5.65999 5.67529 5.71011 5.73325 5.75314 Alpha virt. eigenvalues -- 5.79125 5.82010 6.00289 6.19501 6.21127 Alpha virt. eigenvalues -- 6.41353 6.52180 6.57229 6.60732 6.68214 Alpha virt. eigenvalues -- 6.72255 6.76495 6.91150 6.92570 6.97055 Alpha virt. eigenvalues -- 7.14025 7.21348 7.27921 7.43937 7.63263 Alpha virt. eigenvalues -- 23.35076 23.43170 23.66116 23.85442 23.91644 Alpha virt. eigenvalues -- 44.52577 44.63000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.778995 -0.143141 -0.007513 0.001452 -0.007382 0.058282 2 C -0.143141 5.822880 -0.320529 -0.018953 0.035529 0.139974 3 C -0.007513 -0.320529 6.964216 0.280303 0.338041 -0.264791 4 H 0.001452 -0.018953 0.280303 0.402024 -0.017362 -0.049233 5 H -0.007382 0.035529 0.338041 -0.017362 0.420421 0.008609 6 C 0.058282 0.139974 -0.264791 -0.049233 0.008609 5.756885 7 O -0.001586 0.011877 -0.045026 0.010750 -0.007060 -0.161372 8 H -0.017554 0.011241 0.004546 0.020158 -0.000961 -0.025864 9 C 0.005402 -0.032640 0.066919 -0.046298 -0.013970 -0.153196 10 H 0.000069 0.000050 -0.016965 0.005023 -0.009746 -0.043953 11 H -0.000526 0.006936 -0.025052 -0.012703 0.001874 -0.027232 12 H 0.000192 -0.001475 0.002732 0.000442 -0.000621 -0.031116 13 C 0.045747 -0.246802 -0.186232 0.033720 -0.069556 -0.007496 14 H -0.002689 -0.041638 0.015562 -0.001386 0.000042 -0.018087 15 H -0.007866 -0.028706 -0.000525 -0.002597 -0.009526 -0.000173 16 H -0.018166 -0.016834 0.000202 -0.000069 0.000274 -0.000201 17 H -0.002964 0.029583 -0.084267 0.007112 -0.006252 0.351056 7 8 9 10 11 12 1 O -0.001586 -0.017554 0.005402 0.000069 -0.000526 0.000192 2 C 0.011877 0.011241 -0.032640 0.000050 0.006936 -0.001475 3 C -0.045026 0.004546 0.066919 -0.016965 -0.025052 0.002732 4 H 0.010750 0.020158 -0.046298 0.005023 -0.012703 0.000442 5 H -0.007060 -0.000961 -0.013970 -0.009746 0.001874 -0.000621 6 C -0.161372 -0.025864 -0.153196 -0.043953 -0.027232 -0.031116 7 O 8.764263 0.166308 0.046086 -0.002326 -0.004626 -0.008309 8 H 0.166308 0.512932 -0.026156 -0.002685 -0.000547 0.003719 9 C 0.046086 -0.026156 6.313939 0.409253 0.405241 0.402757 10 H -0.002326 -0.002685 0.409253 0.316413 0.022324 0.024044 11 H -0.004626 -0.000547 0.405241 0.022324 0.320605 0.019168 12 H -0.008309 0.003719 0.402757 0.024044 0.019168 0.301406 13 C -0.007662 0.010321 -0.006458 0.000606 -0.000079 0.000057 14 H 0.001375 -0.001193 -0.000395 0.000065 0.000140 -0.000082 15 H 0.000248 -0.000489 0.000298 0.000051 -0.000009 0.000009 16 H -0.000471 0.000126 0.000005 -0.000000 0.000007 -0.000009 17 H -0.119582 0.029358 -0.059340 -0.003175 -0.003101 -0.003802 13 14 15 16 17 1 O 0.045747 -0.002689 -0.007866 -0.018166 -0.002964 2 C -0.246802 -0.041638 -0.028706 -0.016834 0.029583 3 C -0.186232 0.015562 -0.000525 0.000202 -0.084267 4 H 0.033720 -0.001386 -0.002597 -0.000069 0.007112 5 H -0.069556 0.000042 -0.009526 0.000274 -0.006252 6 C -0.007496 -0.018087 -0.000173 -0.000201 0.351056 7 O -0.007662 0.001375 0.000248 -0.000471 -0.119582 8 H 0.010321 -0.001193 -0.000489 0.000126 0.029358 9 C -0.006458 -0.000395 0.000298 0.000005 -0.059340 10 H 0.000606 0.000065 0.000051 -0.000000 -0.003175 11 H -0.000079 0.000140 -0.000009 0.000007 -0.003101 12 H 0.000057 -0.000082 0.000009 -0.000009 -0.003802 13 C 6.274218 0.379652 0.411032 0.393578 0.002144 14 H 0.379652 0.373063 0.007364 0.015182 0.000075 15 H 0.411032 0.007364 0.350107 0.019609 -0.000973 16 H 0.393578 0.015182 0.019609 0.322797 0.000156 17 H 0.002144 0.000075 -0.000973 0.000156 0.491363 Mulliken charges: 1 1 O -0.680752 2 C 0.792649 3 C -0.721619 4 H 0.387618 5 H 0.337646 6 C 0.467908 7 O -0.642887 8 H 0.316740 9 C -1.311449 10 H 0.300952 11 H 0.297580 12 H 0.290886 13 C -1.026790 14 H 0.272951 15 H 0.262146 16 H 0.283812 17 H 0.372609 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.680752 2 C 0.792649 3 C 0.003645 6 C 0.840517 7 O -0.326148 9 C -0.422030 13 C -0.207881 APT charges: 1 1 O -0.519561 2 C 0.953720 3 C -0.899295 4 H 0.515005 5 H 0.427271 6 C 0.380102 7 O -0.884407 8 H 0.558399 9 C -2.202427 10 H 0.491447 11 H 0.388240 12 H 0.701484 13 C -1.937179 14 H 0.285979 15 H 0.415754 16 H 0.812590 17 H 0.512876 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.519561 2 C 0.953720 3 C 0.042982 6 C 0.892978 7 O -0.326008 9 C -0.621256 13 C -0.422856 Electronic spatial extent (au): = 941.2041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0797 Y= -4.6328 Z= 1.1166 Tot= 4.8862 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.1023 YY= -49.6891 ZZ= -43.1740 XY= -1.0377 XZ= 2.1077 YZ= 1.7650 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8861 YY= -3.7006 ZZ= 2.8145 XY= -1.0377 XZ= 2.1077 YZ= 1.7650 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.8305 YYY= -51.9155 ZZZ= 13.1247 XYY= -3.3092 XXY= -30.0476 XXZ= 9.6862 XZZ= -5.0697 YZZ= -15.4180 YYZ= 6.5279 XYZ= 3.4152 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -796.7101 YYYY= -284.4674 ZZZZ= -116.0917 XXXY= -14.4327 XXXZ= 8.0290 YYYX= -4.7485 YYYZ= 20.2326 ZZZX= 7.5133 ZZZY= 19.1057 XXYY= -213.0173 XXZZ= -156.8092 YYZZ= -73.7364 XXYZ= 13.0759 YYXZ= 5.9707 ZZXY= -3.6665 N-N= 3.182795638873D+02 E-N=-1.447015106922D+03 KE= 3.453215896678D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.774 1.599 84.414 0.449 -4.426 74.282 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000020569 0.000006584 0.000081258 2 6 -0.000017394 0.000005985 0.000054546 3 6 -0.000000502 -0.000012382 0.000051515 4 1 0.000033548 -0.000113921 0.000052277 5 1 -0.000000878 0.000014919 0.000156928 6 6 -0.000009832 0.000076292 -0.000012057 7 8 -0.000028658 0.000008119 -0.000170026 8 1 -0.000026344 0.000030234 -0.000164213 9 6 -0.000010829 0.000014706 0.000042301 10 1 0.000013360 -0.000114829 0.000057263 11 1 0.000009530 0.000076080 0.000176125 12 1 -0.000009289 0.000080703 -0.000021841 13 6 0.000137046 -0.000220809 0.000265904 14 1 -0.000062025 -0.000612200 -0.000585336 15 1 0.000355038 0.000515422 -0.000355589 16 1 -0.000338952 0.000050799 0.000387459 17 1 -0.000023252 0.000194297 -0.000016513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612200 RMS 0.000191273 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 40 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09965 NET REACTION COORDINATE UP TO THIS POINT = 3.49314 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.622708 1.501725 -0.652454 2 6 0 1.421730 0.347182 -0.331163 3 6 0 0.092866 -0.299870 -0.639367 4 1 0 -0.166259 -0.091918 -1.679191 5 1 0 0.135162 -1.376617 -0.485516 6 6 0 -1.000522 0.303082 0.257035 7 8 0 -1.169378 1.685204 -0.007457 8 1 0 -0.302908 2.074542 -0.180094 9 6 0 -2.333266 -0.376887 0.021907 10 1 0 -2.628285 -0.261503 -1.021590 11 1 0 -2.270522 -1.438732 0.256569 12 1 0 -3.098522 0.075011 0.651481 13 6 0 2.428513 -0.433684 0.461740 14 1 0 2.089368 -0.447965 1.502147 15 1 0 2.481743 -1.467808 0.126165 16 1 0 3.403545 0.042898 0.414669 17 1 0 -0.705973 0.165339 1.305120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215150 0.000000 3 C 2.363542 1.509817 0.000000 4 H 2.606586 2.128779 1.091615 0.000000 5 H 3.244304 2.156516 1.088505 1.779372 0.000000 6 C 3.024111 2.493036 1.537071 2.144992 2.159294 7 O 2.871485 2.934098 2.435793 2.638012 3.362307 8 H 2.063792 2.445603 2.450592 2.638089 3.492232 9 C 4.430990 3.840434 2.515817 2.769632 2.711103 10 H 4.616944 4.153289 2.748132 2.553971 3.027788 11 H 4.962847 4.143386 2.772239 3.160537 2.518306 12 H 5.101546 4.633827 3.462915 3.749408 3.722459 13 C 2.374144 1.500686 2.585651 3.381306 2.654406 14 H 2.943020 2.106899 2.931559 3.916061 2.938047 15 H 3.187839 2.151038 2.767102 3.487735 2.426708 16 H 2.537382 2.139262 3.491286 4.140764 3.675279 17 H 3.322766 2.690281 2.153043 3.043614 2.508289 6 7 8 9 10 6 C 0.000000 7 O 1.417296 0.000000 8 H 1.953411 0.965483 0.000000 9 C 1.514546 2.368062 3.189461 0.000000 10 H 2.145519 2.635630 3.401852 1.090521 0.000000 11 H 2.155648 3.322831 4.050342 1.089274 1.774135 12 H 2.146906 2.597791 3.536255 1.089124 1.770178 13 C 3.513262 4.201743 3.763483 4.782386 5.272677 14 H 3.414938 4.177168 3.862119 4.664317 5.353529 15 H 3.908881 4.825973 4.516228 4.938147 5.374468 16 H 4.414561 4.877189 4.268385 5.765543 6.207936 17 H 1.097367 2.060968 2.452219 2.142132 3.048124 11 12 13 14 15 11 H 0.000000 12 H 1.770017 0.000000 13 C 4.809692 5.553637 0.000000 14 H 4.641306 5.283119 1.094381 0.000000 15 H 4.754143 5.813399 1.088511 1.757090 0.000000 16 H 5.866451 6.506457 1.086294 1.774997 1.793093 17 H 2.473927 2.481873 3.300775 2.868605 3.770761 16 17 16 H 0.000000 17 H 4.206665 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7886630 1.6792426 1.3888431 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.2899380352 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.622708 1.501725 -0.652454 2 C 2 1.9255 1.100 1.421730 0.347182 -0.331163 3 C 3 1.9255 1.100 0.092866 -0.299870 -0.639367 4 H 4 1.4430 1.100 -0.166259 -0.091918 -1.679191 5 H 5 1.4430 1.100 0.135162 -1.376617 -0.485516 6 C 6 1.9255 1.100 -1.000522 0.303082 0.257035 7 O 7 1.7500 1.100 -1.169378 1.685204 -0.007457 8 H 8 1.4430 1.100 -0.302908 2.074542 -0.180094 9 C 9 1.9255 1.100 -2.333266 -0.376887 0.021907 10 H 10 1.4430 1.100 -2.628285 -0.261503 -1.021590 11 H 11 1.4430 1.100 -2.270522 -1.438732 0.256569 12 H 12 1.4430 1.100 -3.098522 0.075011 0.651481 13 C 13 1.9255 1.100 2.428513 -0.433684 0.461740 14 H 14 1.4430 1.100 2.089368 -0.447965 1.502147 15 H 15 1.4430 1.100 2.481743 -1.467808 0.126165 16 H 16 1.4430 1.100 3.403545 0.042898 0.414669 17 H 17 1.4430 1.100 -0.705973 0.165339 1.305120 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.33D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000710 0.001347 0.000337 Rot= 1.000000 0.000470 0.000217 0.000035 Ang= 0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5219283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1307. Iteration 1 A*A^-1 deviation from orthogonality is 1.37D-15 for 1317 1274. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1307. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1302 893. Error on total polarization charges = 0.01164 SCF Done: E(RM062X) = -346.997020368 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.95997896D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63397 -19.62430 -10.64361 -10.60023 -10.54617 Alpha occ. eigenvalues -- -10.54264 -10.52706 -1.18748 -1.14796 -0.89958 Alpha occ. eigenvalues -- -0.85056 -0.80110 -0.68851 -0.63230 -0.60046 Alpha occ. eigenvalues -- -0.55974 -0.55712 -0.52805 -0.50238 -0.48885 Alpha occ. eigenvalues -- -0.46318 -0.45482 -0.45217 -0.44146 -0.42668 Alpha occ. eigenvalues -- -0.40751 -0.35360 -0.33460 Alpha virt. eigenvalues -- 0.00507 0.01324 0.03228 0.03639 0.03710 Alpha virt. eigenvalues -- 0.05766 0.06352 0.07019 0.07572 0.08337 Alpha virt. eigenvalues -- 0.09423 0.10360 0.10630 0.12541 0.12627 Alpha virt. eigenvalues -- 0.13650 0.14273 0.14703 0.15446 0.16386 Alpha virt. eigenvalues -- 0.17581 0.18125 0.18602 0.19437 0.19932 Alpha virt. eigenvalues -- 0.21244 0.21772 0.22012 0.23822 0.24016 Alpha virt. eigenvalues -- 0.25036 0.25174 0.25584 0.25870 0.26798 Alpha virt. eigenvalues -- 0.27244 0.27661 0.27914 0.28520 0.28787 Alpha virt. eigenvalues -- 0.29379 0.30215 0.30681 0.31182 0.31704 Alpha virt. eigenvalues -- 0.32042 0.32149 0.32610 0.32901 0.34213 Alpha virt. eigenvalues -- 0.34611 0.34813 0.35863 0.36939 0.37488 Alpha virt. eigenvalues -- 0.37640 0.38495 0.38918 0.39781 0.40238 Alpha virt. eigenvalues -- 0.40914 0.41564 0.42088 0.42298 0.42787 Alpha virt. eigenvalues -- 0.43622 0.44127 0.44560 0.45485 0.45857 Alpha virt. eigenvalues -- 0.46355 0.47046 0.47621 0.48695 0.49836 Alpha virt. eigenvalues -- 0.50386 0.50456 0.51377 0.52583 0.53428 Alpha virt. eigenvalues -- 0.53912 0.54408 0.55101 0.56549 0.56833 Alpha virt. eigenvalues -- 0.58284 0.59138 0.60149 0.60355 0.60877 Alpha virt. eigenvalues -- 0.61891 0.62985 0.64004 0.65007 0.65444 Alpha virt. eigenvalues -- 0.67697 0.68129 0.68565 0.69106 0.70182 Alpha virt. eigenvalues -- 0.70302 0.70967 0.71480 0.72382 0.73711 Alpha virt. eigenvalues -- 0.73800 0.74535 0.75174 0.75851 0.76597 Alpha virt. eigenvalues -- 0.77925 0.78173 0.79495 0.79807 0.80584 Alpha virt. eigenvalues -- 0.80825 0.81874 0.83244 0.83708 0.84096 Alpha virt. eigenvalues -- 0.87567 0.89373 0.90351 0.91495 0.92489 Alpha virt. eigenvalues -- 0.94806 0.95967 0.96817 0.97933 0.99044 Alpha virt. eigenvalues -- 1.01433 1.03175 1.04376 1.06192 1.06602 Alpha virt. eigenvalues -- 1.08941 1.10205 1.12144 1.13002 1.14075 Alpha virt. eigenvalues -- 1.15614 1.16693 1.19362 1.20487 1.22449 Alpha virt. eigenvalues -- 1.22827 1.24457 1.25158 1.26226 1.27073 Alpha virt. eigenvalues -- 1.28225 1.29917 1.31165 1.32579 1.33615 Alpha virt. eigenvalues -- 1.34664 1.36173 1.37691 1.38194 1.39473 Alpha virt. eigenvalues -- 1.39800 1.40691 1.44628 1.45738 1.46665 Alpha virt. eigenvalues -- 1.48893 1.50009 1.51321 1.52758 1.54269 Alpha virt. eigenvalues -- 1.57102 1.59702 1.61539 1.62055 1.63348 Alpha virt. eigenvalues -- 1.64460 1.65640 1.66505 1.67164 1.67913 Alpha virt. eigenvalues -- 1.69583 1.71119 1.73031 1.74363 1.76277 Alpha virt. eigenvalues -- 1.78201 1.79528 1.84903 1.87036 1.89709 Alpha virt. eigenvalues -- 1.90535 1.92627 1.95419 1.96936 2.01840 Alpha virt. eigenvalues -- 2.02220 2.04507 2.09562 2.10791 2.13167 Alpha virt. eigenvalues -- 2.15013 2.17305 2.20809 2.23614 2.24769 Alpha virt. eigenvalues -- 2.27861 2.30566 2.34693 2.36405 2.40351 Alpha virt. eigenvalues -- 2.40638 2.47164 2.49224 2.56118 2.56157 Alpha virt. eigenvalues -- 2.60664 2.65096 2.67920 2.71379 2.73262 Alpha virt. eigenvalues -- 2.75570 2.76406 2.79498 2.82385 2.83481 Alpha virt. eigenvalues -- 2.83707 2.86137 2.88119 2.89662 2.91309 Alpha virt. eigenvalues -- 2.93231 2.94833 2.95812 2.96737 2.98563 Alpha virt. eigenvalues -- 3.00075 3.03360 3.04560 3.05621 3.07354 Alpha virt. eigenvalues -- 3.08847 3.09407 3.11903 3.12390 3.14693 Alpha virt. eigenvalues -- 3.15472 3.16560 3.17248 3.20907 3.21251 Alpha virt. eigenvalues -- 3.22495 3.24431 3.25487 3.26231 3.27479 Alpha virt. eigenvalues -- 3.29191 3.32583 3.34879 3.36201 3.38166 Alpha virt. eigenvalues -- 3.38511 3.39082 3.40856 3.42136 3.43107 Alpha virt. eigenvalues -- 3.44992 3.46907 3.48606 3.48805 3.49900 Alpha virt. eigenvalues -- 3.51451 3.53548 3.54772 3.55624 3.57797 Alpha virt. eigenvalues -- 3.58545 3.60215 3.61215 3.62911 3.65086 Alpha virt. eigenvalues -- 3.65784 3.68801 3.72490 3.73117 3.74987 Alpha virt. eigenvalues -- 3.76827 3.80024 3.81999 3.84669 3.85897 Alpha virt. eigenvalues -- 3.86864 3.90075 3.91707 3.92951 3.94831 Alpha virt. eigenvalues -- 3.96556 3.98188 3.99455 4.00668 4.02428 Alpha virt. eigenvalues -- 4.03093 4.05238 4.05818 4.07510 4.08629 Alpha virt. eigenvalues -- 4.09336 4.11679 4.12274 4.12892 4.14539 Alpha virt. eigenvalues -- 4.16304 4.19058 4.19920 4.21671 4.23371 Alpha virt. eigenvalues -- 4.24932 4.25255 4.27236 4.30698 4.31893 Alpha virt. eigenvalues -- 4.33685 4.34957 4.39411 4.40417 4.42153 Alpha virt. eigenvalues -- 4.43853 4.46041 4.48387 4.50615 4.53262 Alpha virt. eigenvalues -- 4.57413 4.59824 4.64025 4.67292 4.67530 Alpha virt. eigenvalues -- 4.69855 4.72316 4.74746 4.75310 4.77350 Alpha virt. eigenvalues -- 4.79526 4.82166 4.85107 4.86600 4.90528 Alpha virt. eigenvalues -- 4.92551 5.00053 5.02385 5.03356 5.07581 Alpha virt. eigenvalues -- 5.08892 5.12465 5.13143 5.15762 5.19200 Alpha virt. eigenvalues -- 5.20555 5.24165 5.25612 5.27377 5.28965 Alpha virt. eigenvalues -- 5.31550 5.33271 5.34724 5.35627 5.37423 Alpha virt. eigenvalues -- 5.40267 5.40958 5.42805 5.47459 5.49857 Alpha virt. eigenvalues -- 5.53579 5.60677 5.61305 5.63474 5.65202 Alpha virt. eigenvalues -- 5.66069 5.67528 5.71013 5.73349 5.75252 Alpha virt. eigenvalues -- 5.79062 5.82065 6.00291 6.19591 6.21156 Alpha virt. eigenvalues -- 6.41364 6.52172 6.57294 6.60690 6.68194 Alpha virt. eigenvalues -- 6.72256 6.76603 6.91167 6.92552 6.97069 Alpha virt. eigenvalues -- 7.14099 7.21390 7.27917 7.43944 7.63280 Alpha virt. eigenvalues -- 23.35185 23.43257 23.65872 23.85896 23.91675 Alpha virt. eigenvalues -- 44.52640 44.62989 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.780590 -0.142356 -0.008542 0.000436 -0.007422 0.058869 2 C -0.142356 5.819265 -0.313300 -0.018254 0.034102 0.142004 3 C -0.008542 -0.313300 6.971784 0.278852 0.339524 -0.269091 4 H 0.000436 -0.018254 0.278852 0.403806 -0.017985 -0.049249 5 H -0.007422 0.034102 0.339524 -0.017985 0.419876 0.008274 6 C 0.058869 0.142004 -0.269091 -0.049249 0.008274 5.758953 7 O -0.001274 0.011865 -0.045039 0.010636 -0.007027 -0.161774 8 H -0.018467 0.011246 0.004459 0.020632 -0.001188 -0.026311 9 C 0.005424 -0.032457 0.066042 -0.046305 -0.013665 -0.151956 10 H 0.000089 -0.000101 -0.016859 0.004997 -0.009746 -0.043934 11 H -0.000520 0.007056 -0.024909 -0.012670 0.001728 -0.027215 12 H 0.000187 -0.001516 0.002870 0.000419 -0.000545 -0.031396 13 C 0.047124 -0.256912 -0.191960 0.034769 -0.070718 -0.008288 14 H -0.002387 -0.041692 0.015704 -0.001523 0.000200 -0.018049 15 H -0.008064 -0.027877 -0.000752 -0.002773 -0.009066 -0.000267 16 H -0.018784 -0.016065 0.000324 0.000021 0.000339 -0.000186 17 H -0.003354 0.029187 -0.085790 0.007229 -0.006013 0.351997 7 8 9 10 11 12 1 O -0.001274 -0.018467 0.005424 0.000089 -0.000520 0.000187 2 C 0.011865 0.011246 -0.032457 -0.000101 0.007056 -0.001516 3 C -0.045039 0.004459 0.066042 -0.016859 -0.024909 0.002870 4 H 0.010636 0.020632 -0.046305 0.004997 -0.012670 0.000419 5 H -0.007027 -0.001188 -0.013665 -0.009746 0.001728 -0.000545 6 C -0.161774 -0.026311 -0.151956 -0.043934 -0.027215 -0.031396 7 O 8.763308 0.166098 0.046192 -0.002278 -0.004683 -0.008484 8 H 0.166098 0.513751 -0.026202 -0.002682 -0.000548 0.003742 9 C 0.046192 -0.026202 6.314527 0.409076 0.405176 0.402970 10 H -0.002278 -0.002682 0.409076 0.316405 0.022296 0.024092 11 H -0.004683 -0.000548 0.405176 0.022296 0.320577 0.019153 12 H -0.008484 0.003742 0.402970 0.024092 0.019153 0.301384 13 C -0.007621 0.010549 -0.006610 0.000605 -0.000068 0.000069 14 H 0.001347 -0.001212 -0.000388 0.000067 0.000150 -0.000083 15 H 0.000253 -0.000508 0.000293 0.000049 -0.000009 0.000009 16 H -0.000459 0.000138 0.000002 0.000001 0.000006 -0.000008 17 H -0.118193 0.029369 -0.059219 -0.003212 -0.002995 -0.003982 13 14 15 16 17 1 O 0.047124 -0.002387 -0.008064 -0.018784 -0.003354 2 C -0.256912 -0.041692 -0.027877 -0.016065 0.029187 3 C -0.191960 0.015704 -0.000752 0.000324 -0.085790 4 H 0.034769 -0.001523 -0.002773 0.000021 0.007229 5 H -0.070718 0.000200 -0.009066 0.000339 -0.006013 6 C -0.008288 -0.018049 -0.000267 -0.000186 0.351997 7 O -0.007621 0.001347 0.000253 -0.000459 -0.118193 8 H 0.010549 -0.001212 -0.000508 0.000138 0.029369 9 C -0.006610 -0.000388 0.000293 0.000002 -0.059219 10 H 0.000605 0.000067 0.000049 0.000001 -0.003212 11 H -0.000068 0.000150 -0.000009 0.000006 -0.002995 12 H 0.000069 -0.000083 0.000009 -0.000008 -0.003982 13 C 6.295034 0.379371 0.410107 0.392429 0.002714 14 H 0.379371 0.372261 0.007295 0.015420 -0.000208 15 H 0.410107 0.007295 0.349068 0.019600 -0.000972 16 H 0.392429 0.015420 0.019600 0.322986 0.000163 17 H 0.002714 -0.000208 -0.000972 0.000163 0.490043 Mulliken charges: 1 1 O -0.681551 2 C 0.795803 3 C -0.723317 4 H 0.386961 5 H 0.339331 6 C 0.467619 7 O -0.642868 8 H 0.317134 9 C -1.312899 10 H 0.301136 11 H 0.297475 12 H 0.291117 13 C -1.030595 14 H 0.273728 15 H 0.263614 16 H 0.284074 17 H 0.373238 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.681551 2 C 0.795803 3 C 0.002976 6 C 0.840856 7 O -0.325734 9 C -0.423171 13 C -0.209180 Electronic spatial extent (au): = 941.4357 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0882 Y= -4.6396 Z= 1.1179 Tot= 4.8949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.1023 YY= -49.6968 ZZ= -43.1627 XY= -1.0442 XZ= 2.0609 YZ= 1.7648 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8850 YY= -3.7096 ZZ= 2.8246 XY= -1.0442 XZ= 2.0609 YZ= 1.7648 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.7550 YYY= -51.9902 ZZZ= 13.0928 XYY= -3.2359 XXY= -30.1104 XXZ= 9.7022 XZZ= -5.0459 YZZ= -15.4608 YYZ= 6.5217 XYZ= 3.3551 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -797.1643 YYYY= -285.1451 ZZZZ= -115.6296 XXXY= -14.0823 XXXZ= 8.0049 YYYX= -4.3648 YYYZ= 20.3744 ZZZX= 7.3223 ZZZY= 19.2279 XXYY= -213.0351 XXZZ= -156.7840 YYZZ= -73.6140 XXYZ= 13.2655 YYXZ= 5.7743 ZZXY= -3.5726 N-N= 3.182899380352D+02 E-N=-1.447038009571D+03 KE= 3.453232679660D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.751 1.570 84.461 0.456 -4.423 74.244 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000025392 0.000021615 0.000084824 2 6 -0.000008158 0.000004513 0.000053939 3 6 0.000002038 -0.000011099 0.000058175 4 1 0.000034197 -0.000109131 0.000045245 5 1 0.000002807 0.000008133 0.000158179 6 6 -0.000013596 0.000070839 -0.000015112 7 8 -0.000032256 0.000021184 -0.000168459 8 1 -0.000027529 0.000028973 -0.000161440 9 6 -0.000005862 0.000018198 0.000044858 10 1 0.000010375 -0.000111165 0.000043222 11 1 0.000009349 0.000061325 0.000174694 12 1 -0.000013327 0.000081942 -0.000018656 13 6 0.000081882 -0.000136440 0.000103951 14 1 -0.000121830 -0.000577459 -0.000356634 15 1 0.000340226 0.000313852 -0.000402817 16 1 -0.000209098 0.000124771 0.000363755 17 1 -0.000023825 0.000189947 -0.000007724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577459 RMS 0.000159211 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 40 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09966 NET REACTION COORDINATE UP TO THIS POINT = 3.59280 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.621191 1.503092 -0.647949 2 6 0 1.421746 0.347705 -0.328759 3 6 0 0.093132 -0.300421 -0.636067 4 1 0 -0.164519 -0.097287 -1.677248 5 1 0 0.135397 -1.376527 -0.477524 6 6 0 -1.001350 0.306490 0.256193 7 8 0 -1.171119 1.687000 -0.016079 8 1 0 -0.304352 2.076009 -0.188187 9 6 0 -2.333414 -0.375869 0.024296 10 1 0 -2.627917 -0.267045 -1.020067 11 1 0 -2.270030 -1.436245 0.265429 12 1 0 -3.099379 0.079264 0.650685 13 6 0 2.429947 -0.435446 0.459591 14 1 0 2.079377 -0.476663 1.495863 15 1 0 2.498555 -1.462090 0.102718 16 1 0 3.399907 0.053264 0.431888 17 1 0 -0.707170 0.174769 1.305217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215146 0.000000 3 C 2.363846 1.509875 0.000000 4 H 2.609489 2.129009 1.091653 0.000000 5 H 3.244817 2.156340 1.088543 1.779254 0.000000 6 C 3.021101 2.493043 1.536997 2.145114 2.159417 7 O 2.868811 2.935035 2.435684 2.637500 3.362308 8 H 2.060905 2.446673 2.450717 2.638195 3.492435 9 C 4.429595 3.840500 2.515929 2.770734 2.710751 10 H 4.618092 4.153985 2.748213 2.555197 3.026749 11 H 4.961408 4.143036 2.772603 3.162275 2.518259 12 H 5.098776 4.633783 3.462950 3.750180 3.722360 13 C 2.374586 1.500429 2.584454 3.378119 2.651184 14 H 2.953861 2.107440 2.919136 3.904822 2.912571 15 H 3.182071 2.149662 2.771523 3.481800 2.434854 16 H 2.536115 2.139719 3.492904 4.144424 3.678091 17 H 3.316710 2.689250 2.152876 3.043614 2.508905 6 7 8 9 10 6 C 0.000000 7 O 1.417308 0.000000 8 H 1.953069 0.965523 0.000000 9 C 1.514525 2.368119 3.189663 0.000000 10 H 2.145577 2.636008 3.403069 1.090536 0.000000 11 H 2.155634 3.322877 4.050382 1.089294 1.774151 12 H 2.146854 2.597609 3.535941 1.089134 1.770203 13 C 3.516481 4.206984 3.768741 4.783580 5.272545 14 H 3.411889 4.187258 3.877411 4.652784 5.341578 15 H 3.924381 4.837085 4.523169 4.953176 5.382331 16 H 4.412035 4.874838 4.265855 5.763789 6.208496 17 H 1.097426 2.061047 2.450965 2.142109 3.048182 11 12 13 14 15 11 H 0.000000 12 H 1.770031 0.000000 13 C 4.809271 5.556518 0.000000 14 H 4.620834 5.276637 1.094741 0.000000 15 H 4.771430 5.832059 1.089066 1.757165 0.000000 16 H 5.864685 6.503020 1.086475 1.776701 1.793624 17 H 2.473673 2.481975 3.305896 2.868023 3.794995 16 17 16 H 0.000000 17 H 4.200661 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7904951 1.6799150 1.3876196 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.2900219175 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.621191 1.503092 -0.647949 2 C 2 1.9255 1.100 1.421746 0.347705 -0.328759 3 C 3 1.9255 1.100 0.093132 -0.300421 -0.636067 4 H 4 1.4430 1.100 -0.164519 -0.097287 -1.677248 5 H 5 1.4430 1.100 0.135397 -1.376527 -0.477524 6 C 6 1.9255 1.100 -1.001350 0.306490 0.256193 7 O 7 1.7500 1.100 -1.171119 1.687000 -0.016079 8 H 8 1.4430 1.100 -0.304352 2.076009 -0.188187 9 C 9 1.9255 1.100 -2.333414 -0.375869 0.024296 10 H 10 1.4430 1.100 -2.627917 -0.267045 -1.020067 11 H 11 1.4430 1.100 -2.270030 -1.436245 0.265429 12 H 12 1.4430 1.100 -3.099379 0.079264 0.650685 13 C 13 1.9255 1.100 2.429947 -0.435446 0.459591 14 H 14 1.4430 1.100 2.079377 -0.476663 1.495863 15 H 15 1.4430 1.100 2.498555 -1.462090 0.102718 16 H 16 1.4430 1.100 3.399907 0.053264 0.431888 17 H 17 1.4430 1.100 -0.707170 0.174769 1.305217 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.35D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000768 0.001372 0.000379 Rot= 1.000000 0.000435 0.000231 0.000025 Ang= 0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5179788. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1292. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1215 597. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1292. Iteration 1 A^-1*A deviation from orthogonality is 1.12D-15 for 1140 246. Error on total polarization charges = 0.01163 SCF Done: E(RM062X) = -346.997124289 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.94127793D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63404 -19.62419 -10.64362 -10.60017 -10.54617 Alpha occ. eigenvalues -- -10.54279 -10.52704 -1.18752 -1.14786 -0.89962 Alpha occ. eigenvalues -- -0.85061 -0.80102 -0.68842 -0.63230 -0.60047 Alpha occ. eigenvalues -- -0.55965 -0.55712 -0.52803 -0.50240 -0.48886 Alpha occ. eigenvalues -- -0.46312 -0.45484 -0.45214 -0.44142 -0.42674 Alpha occ. eigenvalues -- -0.40756 -0.35353 -0.33460 Alpha virt. eigenvalues -- 0.00527 0.01324 0.03226 0.03636 0.03715 Alpha virt. eigenvalues -- 0.05771 0.06349 0.07019 0.07558 0.08340 Alpha virt. eigenvalues -- 0.09405 0.10355 0.10643 0.12514 0.12619 Alpha virt. eigenvalues -- 0.13662 0.14245 0.14706 0.15430 0.16389 Alpha virt. eigenvalues -- 0.17598 0.18132 0.18592 0.19491 0.19912 Alpha virt. eigenvalues -- 0.21240 0.21791 0.21992 0.23808 0.24011 Alpha virt. eigenvalues -- 0.25044 0.25180 0.25602 0.25876 0.26812 Alpha virt. eigenvalues -- 0.27248 0.27651 0.27886 0.28511 0.28802 Alpha virt. eigenvalues -- 0.29318 0.30245 0.30648 0.31158 0.31719 Alpha virt. eigenvalues -- 0.32034 0.32148 0.32671 0.32879 0.34179 Alpha virt. eigenvalues -- 0.34581 0.34822 0.35906 0.36944 0.37509 Alpha virt. eigenvalues -- 0.37618 0.38515 0.38912 0.39813 0.40242 Alpha virt. eigenvalues -- 0.40955 0.41573 0.42168 0.42284 0.42778 Alpha virt. eigenvalues -- 0.43575 0.44132 0.44592 0.45399 0.45875 Alpha virt. eigenvalues -- 0.46450 0.47019 0.47601 0.48647 0.49758 Alpha virt. eigenvalues -- 0.50417 0.50489 0.51379 0.52514 0.53357 Alpha virt. eigenvalues -- 0.53924 0.54267 0.55110 0.56567 0.56914 Alpha virt. eigenvalues -- 0.58262 0.59154 0.60177 0.60408 0.60822 Alpha virt. eigenvalues -- 0.61932 0.62941 0.63992 0.65053 0.65461 Alpha virt. eigenvalues -- 0.67803 0.68165 0.68553 0.69098 0.70144 Alpha virt. eigenvalues -- 0.70291 0.71013 0.71505 0.72313 0.73694 Alpha virt. eigenvalues -- 0.73838 0.74589 0.75127 0.75814 0.76650 Alpha virt. eigenvalues -- 0.77895 0.78140 0.79556 0.79756 0.80487 Alpha virt. eigenvalues -- 0.80814 0.81851 0.83181 0.83732 0.84122 Alpha virt. eigenvalues -- 0.87621 0.89586 0.90260 0.91470 0.92631 Alpha virt. eigenvalues -- 0.94987 0.95942 0.96736 0.97964 0.99041 Alpha virt. eigenvalues -- 1.01295 1.03066 1.04321 1.06139 1.06666 Alpha virt. eigenvalues -- 1.08958 1.10089 1.12212 1.13050 1.14190 Alpha virt. eigenvalues -- 1.15626 1.16758 1.19257 1.20520 1.22390 Alpha virt. eigenvalues -- 1.22853 1.24519 1.25088 1.26321 1.27088 Alpha virt. eigenvalues -- 1.28255 1.29808 1.31061 1.32493 1.33611 Alpha virt. eigenvalues -- 1.34793 1.36182 1.37511 1.38204 1.39473 Alpha virt. eigenvalues -- 1.39923 1.40673 1.44638 1.45777 1.46604 Alpha virt. eigenvalues -- 1.48882 1.50065 1.51322 1.52694 1.54332 Alpha virt. eigenvalues -- 1.56978 1.59735 1.61606 1.62022 1.63348 Alpha virt. eigenvalues -- 1.64386 1.65579 1.66585 1.67234 1.67951 Alpha virt. eigenvalues -- 1.69551 1.71056 1.72955 1.74509 1.76141 Alpha virt. eigenvalues -- 1.78161 1.79524 1.84945 1.87003 1.89803 Alpha virt. eigenvalues -- 1.90578 1.92598 1.95376 1.96925 2.01912 Alpha virt. eigenvalues -- 2.02325 2.04535 2.09624 2.10903 2.13213 Alpha virt. eigenvalues -- 2.14951 2.17374 2.20874 2.23605 2.24776 Alpha virt. eigenvalues -- 2.27808 2.30563 2.34734 2.36279 2.40050 Alpha virt. eigenvalues -- 2.40593 2.47010 2.49264 2.56205 2.56256 Alpha virt. eigenvalues -- 2.60791 2.65069 2.67992 2.71531 2.73334 Alpha virt. eigenvalues -- 2.75727 2.76358 2.79538 2.82389 2.83506 Alpha virt. eigenvalues -- 2.83698 2.86066 2.88200 2.89671 2.91328 Alpha virt. eigenvalues -- 2.93162 2.94824 2.95740 2.96839 2.98270 Alpha virt. eigenvalues -- 3.00188 3.03309 3.04524 3.05705 3.07405 Alpha virt. eigenvalues -- 3.08888 3.09450 3.11785 3.12430 3.14574 Alpha virt. eigenvalues -- 3.15489 3.16582 3.17221 3.21044 3.21207 Alpha virt. eigenvalues -- 3.22495 3.24479 3.25581 3.26192 3.27457 Alpha virt. eigenvalues -- 3.29261 3.32652 3.34835 3.36151 3.38202 Alpha virt. eigenvalues -- 3.38527 3.39028 3.40920 3.42040 3.43040 Alpha virt. eigenvalues -- 3.44978 3.46885 3.48616 3.48891 3.49948 Alpha virt. eigenvalues -- 3.51535 3.53539 3.54766 3.55594 3.57728 Alpha virt. eigenvalues -- 3.58697 3.60213 3.61254 3.62721 3.65091 Alpha virt. eigenvalues -- 3.65596 3.68905 3.72480 3.73169 3.74988 Alpha virt. eigenvalues -- 3.76830 3.79994 3.82052 3.84553 3.85909 Alpha virt. eigenvalues -- 3.86834 3.90021 3.91708 3.93088 3.94853 Alpha virt. eigenvalues -- 3.96574 3.98207 3.99339 4.00647 4.02438 Alpha virt. eigenvalues -- 4.03022 4.05313 4.06103 4.07425 4.08643 Alpha virt. eigenvalues -- 4.09226 4.11586 4.12222 4.12693 4.14474 Alpha virt. eigenvalues -- 4.16282 4.18950 4.19825 4.21464 4.23382 Alpha virt. eigenvalues -- 4.24869 4.25243 4.27310 4.30734 4.31948 Alpha virt. eigenvalues -- 4.33736 4.34889 4.39316 4.40445 4.42262 Alpha virt. eigenvalues -- 4.43972 4.45927 4.48412 4.50804 4.53303 Alpha virt. eigenvalues -- 4.57393 4.59864 4.63931 4.67252 4.67576 Alpha virt. eigenvalues -- 4.69843 4.72305 4.74646 4.75385 4.77388 Alpha virt. eigenvalues -- 4.79420 4.82188 4.85179 4.86631 4.90484 Alpha virt. eigenvalues -- 4.92472 5.00043 5.02612 5.03371 5.07556 Alpha virt. eigenvalues -- 5.08790 5.12381 5.13126 5.15747 5.19090 Alpha virt. eigenvalues -- 5.20551 5.24190 5.25627 5.27322 5.29076 Alpha virt. eigenvalues -- 5.31617 5.33250 5.34684 5.35527 5.37429 Alpha virt. eigenvalues -- 5.40255 5.40808 5.42803 5.47571 5.49790 Alpha virt. eigenvalues -- 5.53556 5.60658 5.61172 5.63484 5.65254 Alpha virt. eigenvalues -- 5.66098 5.67518 5.70995 5.73351 5.75175 Alpha virt. eigenvalues -- 5.78974 5.82111 6.00282 6.19657 6.21177 Alpha virt. eigenvalues -- 6.41367 6.52163 6.57345 6.60638 6.68169 Alpha virt. eigenvalues -- 6.72255 6.76715 6.91172 6.92530 6.97077 Alpha virt. eigenvalues -- 7.14164 7.21439 7.27913 7.43946 7.63298 Alpha virt. eigenvalues -- 23.35294 23.43328 23.65573 23.86069 23.91674 Alpha virt. eigenvalues -- 44.52676 44.62967 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.782094 -0.141022 -0.009782 -0.000509 -0.007480 0.059379 2 C -0.141022 5.815047 -0.305943 -0.017769 0.032642 0.144438 3 C -0.009782 -0.305943 6.979321 0.277886 0.341056 -0.274054 4 H -0.000509 -0.017769 0.277886 0.405110 -0.018512 -0.049205 5 H -0.007480 0.032642 0.341056 -0.018512 0.418820 0.008102 6 C 0.059379 0.144438 -0.274054 -0.049205 0.008102 5.761268 7 O -0.000998 0.011908 -0.045128 0.010542 -0.006958 -0.162155 8 H -0.019461 0.011293 0.004399 0.021058 -0.001425 -0.026772 9 C 0.005438 -0.032198 0.065081 -0.046283 -0.013309 -0.150733 10 H 0.000112 -0.000242 -0.016718 0.004974 -0.009740 -0.043934 11 H -0.000516 0.007177 -0.024826 -0.012628 0.001592 -0.027154 12 H 0.000183 -0.001558 0.003028 0.000392 -0.000480 -0.031723 13 C 0.048342 -0.266716 -0.196602 0.035598 -0.071703 -0.009490 14 H -0.002029 -0.042012 0.015733 -0.001654 0.000347 -0.017903 15 H -0.008216 -0.027168 -0.001037 -0.002934 -0.008583 -0.000360 16 H -0.019408 -0.015350 0.000462 0.000104 0.000409 -0.000173 17 H -0.003741 0.028651 -0.086992 0.007313 -0.005828 0.353039 7 8 9 10 11 12 1 O -0.000998 -0.019461 0.005438 0.000112 -0.000516 0.000183 2 C 0.011908 0.011293 -0.032198 -0.000242 0.007177 -0.001558 3 C -0.045128 0.004399 0.065081 -0.016718 -0.024826 0.003028 4 H 0.010542 0.021058 -0.046283 0.004974 -0.012628 0.000392 5 H -0.006958 -0.001425 -0.013309 -0.009740 0.001592 -0.000480 6 C -0.162155 -0.026772 -0.150733 -0.043934 -0.027154 -0.031723 7 O 8.762176 0.165875 0.046094 -0.002257 -0.004729 -0.008620 8 H 0.165875 0.514641 -0.026219 -0.002674 -0.000550 0.003762 9 C 0.046094 -0.026219 6.314877 0.408920 0.405104 0.403160 10 H -0.002257 -0.002674 0.408920 0.316413 0.022259 0.024161 11 H -0.004729 -0.000550 0.405104 0.022259 0.320571 0.019133 12 H -0.008620 0.003762 0.403160 0.024161 0.019133 0.301336 13 C -0.007497 0.010757 -0.006733 0.000607 -0.000062 0.000083 14 H 0.001296 -0.001221 -0.000381 0.000068 0.000161 -0.000084 15 H 0.000256 -0.000525 0.000284 0.000046 -0.000007 0.000010 16 H -0.000443 0.000150 -0.000001 0.000002 0.000004 -0.000008 17 H -0.116559 0.029341 -0.058883 -0.003225 -0.002898 -0.004151 13 14 15 16 17 1 O 0.048342 -0.002029 -0.008216 -0.019408 -0.003741 2 C -0.266716 -0.042012 -0.027168 -0.015350 0.028651 3 C -0.196602 0.015733 -0.001037 0.000462 -0.086992 4 H 0.035598 -0.001654 -0.002934 0.000104 0.007313 5 H -0.071703 0.000347 -0.008583 0.000409 -0.005828 6 C -0.009490 -0.017903 -0.000360 -0.000173 0.353039 7 O -0.007497 0.001296 0.000256 -0.000443 -0.116559 8 H 0.010757 -0.001221 -0.000525 0.000150 0.029341 9 C -0.006733 -0.000381 0.000284 -0.000001 -0.058883 10 H 0.000607 0.000068 0.000046 0.000002 -0.003225 11 H -0.000062 0.000161 -0.000007 0.000004 -0.002898 12 H 0.000083 -0.000084 0.000010 -0.000008 -0.004151 13 C 6.313434 0.379541 0.409305 0.391324 0.003242 14 H 0.379541 0.371384 0.007290 0.015691 -0.000490 15 H 0.409305 0.007290 0.348055 0.019657 -0.000963 16 H 0.391324 0.015691 0.019657 0.323036 0.000163 17 H 0.003242 -0.000490 -0.000963 0.000163 0.488149 Mulliken charges: 1 1 O -0.682386 2 C 0.798821 3 C -0.725885 4 H 0.386514 5 H 0.341049 6 C 0.467430 7 O -0.642805 8 H 0.317568 9 C -1.314219 10 H 0.301228 11 H 0.297368 12 H 0.291378 13 C -1.033431 14 H 0.274264 15 H 0.264891 16 H 0.284380 17 H 0.373833 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.682386 2 C 0.798821 3 C 0.001679 6 C 0.841263 7 O -0.325236 9 C -0.424245 13 C -0.209897 Electronic spatial extent (au): = 941.7072 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0975 Y= -4.6466 Z= 1.1180 Tot= 4.9036 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.1028 YY= -49.7067 ZZ= -43.1520 XY= -1.0494 XZ= 2.0102 YZ= 1.7645 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8843 YY= -3.7195 ZZ= 2.8352 XY= -1.0494 XZ= 2.0102 YZ= 1.7645 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.6795 YYY= -52.0689 ZZZ= 13.0495 XYY= -3.1649 XXY= -30.1699 XXZ= 9.7070 XZZ= -5.0206 YZZ= -15.5007 YYZ= 6.5125 XYZ= 3.2952 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -797.7120 YYYY= -285.8764 ZZZZ= -115.1604 XXXY= -13.7025 XXXZ= 7.9298 YYYX= -3.9705 YYYZ= 20.5038 ZZZX= 7.1070 ZZZY= 19.3446 XXYY= -213.0812 XXZZ= -156.7677 YYZZ= -73.4891 XXYZ= 13.4633 YYXZ= 5.5658 ZZXY= -3.4659 N-N= 3.182900219175D+02 E-N=-1.447038469837D+03 KE= 3.453219489323D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.745 1.540 84.531 0.462 -4.416 74.225 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000022811 0.000014379 0.000093647 2 6 -0.000019955 0.000005078 0.000059415 3 6 -0.000001846 -0.000010246 0.000051078 4 1 0.000035544 -0.000108542 0.000053779 5 1 0.000003022 0.000015289 0.000155479 6 6 -0.000011260 0.000073390 -0.000012915 7 8 -0.000031392 0.000003868 -0.000163261 8 1 -0.000028809 0.000027828 -0.000157303 9 6 -0.000011505 0.000012446 0.000039723 10 1 0.000014071 -0.000110765 0.000055605 11 1 0.000008157 0.000074578 0.000166847 12 1 -0.000010917 0.000075346 -0.000024684 13 6 0.000137477 -0.000251947 0.000243545 14 1 -0.000002830 -0.000553590 -0.000600959 15 1 0.000321983 0.000532064 -0.000302913 16 1 -0.000351527 0.000010906 0.000362829 17 1 -0.000027404 0.000189917 -0.000019912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600959 RMS 0.000185445 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 40 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09989 NET REACTION COORDINATE UP TO THIS POINT = 3.69269 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.619526 1.504677 -0.642610 2 6 0 1.421677 0.348320 -0.325968 3 6 0 0.093393 -0.300901 -0.632635 4 1 0 -0.162625 -0.102653 -1.675188 5 1 0 0.135656 -1.376327 -0.469349 6 6 0 -1.002299 0.309965 0.255282 7 8 0 -1.173076 1.688743 -0.024991 8 1 0 -0.306003 2.077510 -0.196346 9 6 0 -2.333606 -0.374902 0.026653 10 1 0 -2.627502 -0.272814 -1.018557 11 1 0 -2.269519 -1.433712 0.274393 12 1 0 -3.100367 0.083469 0.649700 13 6 0 2.431455 -0.437350 0.457388 14 1 0 2.070696 -0.505426 1.488657 15 1 0 2.515149 -1.455576 0.079566 16 1 0 3.395973 0.062500 0.448773 17 1 0 -0.708528 0.184478 1.305232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215140 0.000000 3 C 2.364169 1.509924 0.000000 4 H 2.612621 2.129268 1.091679 0.000000 5 H 3.245316 2.156112 1.088573 1.779119 0.000000 6 C 3.017866 2.492987 1.536910 2.145232 2.159540 7 O 2.866001 2.935995 2.435541 2.636904 3.362274 8 H 2.057900 2.447811 2.450858 2.638303 3.492647 9 C 4.428091 3.840514 2.516041 2.771921 2.710374 10 H 4.619313 4.154676 2.748271 2.556509 3.025626 11 H 4.959808 4.142584 2.772961 3.164109 2.518196 12 H 5.095810 4.633676 3.462979 3.751009 3.722246 13 C 2.375014 1.500192 2.583274 3.374781 2.647869 14 H 2.964180 2.107836 2.907135 3.893566 2.887323 15 H 3.175968 2.148064 2.775861 3.475634 2.443271 16 H 2.535104 2.140038 3.494073 4.147542 3.680060 17 H 3.310113 2.688017 2.152673 3.043577 2.509561 6 7 8 9 10 6 C 0.000000 7 O 1.417303 0.000000 8 H 1.952694 0.965567 0.000000 9 C 1.514494 2.368149 3.189864 0.000000 10 H 2.145595 2.636329 3.404322 1.090532 0.000000 11 H 2.155602 3.322881 4.050391 1.089294 1.774135 12 H 2.146800 2.597414 3.535599 1.089134 1.770203 13 C 3.519942 4.212553 3.774330 4.784897 5.272431 14 H 3.410187 4.198519 3.893519 4.642453 5.330412 15 H 3.939600 4.847750 4.529649 4.968006 5.389958 16 H 4.409476 4.872918 4.263927 5.761735 6.208683 17 H 1.097472 2.061095 2.449558 2.142090 3.048208 11 12 13 14 15 11 H 0.000000 12 H 1.770029 0.000000 13 C 4.808885 5.559612 0.000000 14 H 4.601480 5.271673 1.094668 0.000000 15 H 4.788682 5.850447 1.089283 1.756662 0.000000 16 H 5.862326 6.499480 1.086380 1.777712 1.793523 17 H 2.473431 2.482099 3.311345 2.869442 3.818917 16 17 16 H 0.000000 17 H 4.194679 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7927364 1.6805969 1.3863321 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.2950276436 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.619526 1.504677 -0.642610 2 C 2 1.9255 1.100 1.421677 0.348320 -0.325968 3 C 3 1.9255 1.100 0.093393 -0.300901 -0.632635 4 H 4 1.4430 1.100 -0.162625 -0.102653 -1.675188 5 H 5 1.4430 1.100 0.135656 -1.376327 -0.469349 6 C 6 1.9255 1.100 -1.002299 0.309965 0.255282 7 O 7 1.7500 1.100 -1.173076 1.688743 -0.024991 8 H 8 1.4430 1.100 -0.306003 2.077510 -0.196346 9 C 9 1.9255 1.100 -2.333606 -0.374902 0.026653 10 H 10 1.4430 1.100 -2.627502 -0.272814 -1.018557 11 H 11 1.4430 1.100 -2.269519 -1.433712 0.274393 12 H 12 1.4430 1.100 -3.100367 0.083469 0.649700 13 C 13 1.9255 1.100 2.431455 -0.437350 0.457388 14 H 14 1.4430 1.100 2.070696 -0.505426 1.488657 15 H 15 1.4430 1.100 2.515149 -1.455576 0.079566 16 H 16 1.4430 1.100 3.395973 0.062500 0.448773 17 H 17 1.4430 1.100 -0.708528 0.184478 1.305232 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.37D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000880 0.001394 0.000493 Rot= 1.000000 0.000389 0.000266 0.000011 Ang= 0.05 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5140443. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1279 993. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1212 595. Error on total polarization charges = 0.01161 SCF Done: E(RM062X) = -346.997225098 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.90113627D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63411 -19.62408 -10.64364 -10.60011 -10.54616 Alpha occ. eigenvalues -- -10.54283 -10.52702 -1.18757 -1.14777 -0.89966 Alpha occ. eigenvalues -- -0.85069 -0.80098 -0.68834 -0.63232 -0.60048 Alpha occ. eigenvalues -- -0.55958 -0.55713 -0.52802 -0.50246 -0.48889 Alpha occ. eigenvalues -- -0.46305 -0.45489 -0.45213 -0.44138 -0.42680 Alpha occ. eigenvalues -- -0.40763 -0.35346 -0.33459 Alpha virt. eigenvalues -- 0.00547 0.01323 0.03225 0.03633 0.03720 Alpha virt. eigenvalues -- 0.05778 0.06346 0.07020 0.07545 0.08341 Alpha virt. eigenvalues -- 0.09388 0.10350 0.10658 0.12488 0.12610 Alpha virt. eigenvalues -- 0.13676 0.14214 0.14712 0.15414 0.16395 Alpha virt. eigenvalues -- 0.17613 0.18142 0.18583 0.19548 0.19892 Alpha virt. eigenvalues -- 0.21239 0.21802 0.21980 0.23793 0.24009 Alpha virt. eigenvalues -- 0.25038 0.25198 0.25626 0.25882 0.26823 Alpha virt. eigenvalues -- 0.27247 0.27631 0.27867 0.28498 0.28822 Alpha virt. eigenvalues -- 0.29267 0.30276 0.30617 0.31134 0.31724 Alpha virt. eigenvalues -- 0.32009 0.32167 0.32731 0.32870 0.34140 Alpha virt. eigenvalues -- 0.34554 0.34834 0.35942 0.36947 0.37510 Alpha virt. eigenvalues -- 0.37626 0.38529 0.38906 0.39833 0.40255 Alpha virt. eigenvalues -- 0.40988 0.41580 0.42218 0.42311 0.42767 Alpha virt. eigenvalues -- 0.43547 0.44136 0.44623 0.45325 0.45890 Alpha virt. eigenvalues -- 0.46547 0.46998 0.47583 0.48590 0.49672 Alpha virt. eigenvalues -- 0.50381 0.50576 0.51388 0.52434 0.53289 Alpha virt. eigenvalues -- 0.53941 0.54140 0.55126 0.56581 0.57013 Alpha virt. eigenvalues -- 0.58243 0.59166 0.60103 0.60553 0.60777 Alpha virt. eigenvalues -- 0.61971 0.62892 0.63980 0.65097 0.65482 Alpha virt. eigenvalues -- 0.67885 0.68203 0.68560 0.69086 0.70105 Alpha virt. eigenvalues -- 0.70290 0.71056 0.71525 0.72236 0.73677 Alpha virt. eigenvalues -- 0.73872 0.74655 0.75086 0.75786 0.76703 Alpha virt. eigenvalues -- 0.77866 0.78104 0.79506 0.79821 0.80385 Alpha virt. eigenvalues -- 0.80797 0.81842 0.83125 0.83753 0.84184 Alpha virt. eigenvalues -- 0.87683 0.89701 0.90246 0.91452 0.92781 Alpha virt. eigenvalues -- 0.95175 0.95913 0.96672 0.98002 0.99044 Alpha virt. eigenvalues -- 1.01167 1.02947 1.04263 1.06083 1.06723 Alpha virt. eigenvalues -- 1.08969 1.09989 1.12268 1.13113 1.14309 Alpha virt. eigenvalues -- 1.15640 1.16825 1.19154 1.20555 1.22316 Alpha virt. eigenvalues -- 1.22900 1.24576 1.25009 1.26430 1.27107 Alpha virt. eigenvalues -- 1.28298 1.29695 1.30969 1.32330 1.33633 Alpha virt. eigenvalues -- 1.34943 1.36189 1.37345 1.38213 1.39489 Alpha virt. eigenvalues -- 1.40057 1.40660 1.44658 1.45803 1.46532 Alpha virt. eigenvalues -- 1.48823 1.50147 1.51335 1.52641 1.54407 Alpha virt. eigenvalues -- 1.56891 1.59747 1.61611 1.62095 1.63336 Alpha virt. eigenvalues -- 1.64378 1.65534 1.66681 1.67304 1.68001 Alpha virt. eigenvalues -- 1.69519 1.70991 1.72878 1.74660 1.76015 Alpha virt. eigenvalues -- 1.78131 1.79518 1.84988 1.86969 1.89897 Alpha virt. eigenvalues -- 1.90616 1.92582 1.95321 1.96918 2.01984 Alpha virt. eigenvalues -- 2.02441 2.04554 2.09681 2.11019 2.13272 Alpha virt. eigenvalues -- 2.14883 2.17461 2.20932 2.23584 2.24760 Alpha virt. eigenvalues -- 2.27783 2.30566 2.34770 2.36133 2.39659 Alpha virt. eigenvalues -- 2.40665 2.46870 2.49304 2.56298 2.56343 Alpha virt. eigenvalues -- 2.60926 2.65038 2.68056 2.71662 2.73383 Alpha virt. eigenvalues -- 2.75886 2.76365 2.79573 2.82348 2.83439 Alpha virt. eigenvalues -- 2.83780 2.86039 2.88284 2.89674 2.91345 Alpha virt. eigenvalues -- 2.93083 2.94814 2.95669 2.96937 2.98008 Alpha virt. eigenvalues -- 3.00322 3.03244 3.04489 3.05803 3.07454 Alpha virt. eigenvalues -- 3.08918 3.09513 3.11672 3.12474 3.14485 Alpha virt. eigenvalues -- 3.15507 3.16593 3.17201 3.21170 3.21182 Alpha virt. eigenvalues -- 3.22497 3.24528 3.25685 3.26163 3.27451 Alpha virt. eigenvalues -- 3.29318 3.32705 3.34791 3.36108 3.38230 Alpha virt. eigenvalues -- 3.38556 3.38985 3.40986 3.41940 3.42965 Alpha virt. eigenvalues -- 3.44970 3.46880 3.48621 3.48972 3.50014 Alpha virt. eigenvalues -- 3.51656 3.53543 3.54763 3.55564 3.57664 Alpha virt. eigenvalues -- 3.58844 3.60214 3.61305 3.62524 3.65093 Alpha virt. eigenvalues -- 3.65455 3.69037 3.72447 3.73211 3.74987 Alpha virt. eigenvalues -- 3.76824 3.79978 3.82118 3.84457 3.85955 Alpha virt. eigenvalues -- 3.86811 3.89986 3.91699 3.93220 3.94891 Alpha virt. eigenvalues -- 3.96615 3.98240 3.99229 4.00671 4.02449 Alpha virt. eigenvalues -- 4.02957 4.05382 4.06437 4.07360 4.08672 Alpha virt. eigenvalues -- 4.09124 4.11500 4.12181 4.12547 4.14448 Alpha virt. eigenvalues -- 4.16267 4.18846 4.19738 4.21322 4.23398 Alpha virt. eigenvalues -- 4.24806 4.25242 4.27398 4.30774 4.31969 Alpha virt. eigenvalues -- 4.33838 4.34822 4.39200 4.40498 4.42444 Alpha virt. eigenvalues -- 4.44120 4.45856 4.48454 4.51024 4.53356 Alpha virt. eigenvalues -- 4.57398 4.59914 4.63854 4.67224 4.67658 Alpha virt. eigenvalues -- 4.69843 4.72307 4.74546 4.75505 4.77430 Alpha virt. eigenvalues -- 4.79350 4.82216 4.85262 4.86670 4.90447 Alpha virt. eigenvalues -- 4.92415 5.00042 5.02836 5.03412 5.07536 Alpha virt. eigenvalues -- 5.08761 5.12331 5.13128 5.15751 5.18999 Alpha virt. eigenvalues -- 5.20620 5.24247 5.25636 5.27287 5.29211 Alpha virt. eigenvalues -- 5.31696 5.33262 5.34653 5.35511 5.37463 Alpha virt. eigenvalues -- 5.40291 5.40739 5.42832 5.47689 5.49743 Alpha virt. eigenvalues -- 5.53564 5.60613 5.61096 5.63515 5.65347 Alpha virt. eigenvalues -- 5.66158 5.67515 5.70990 5.73360 5.75101 Alpha virt. eigenvalues -- 5.78896 5.82162 6.00278 6.19710 6.21202 Alpha virt. eigenvalues -- 6.41375 6.52153 6.57402 6.60584 6.68147 Alpha virt. eigenvalues -- 6.72256 6.76835 6.91163 6.92508 6.97087 Alpha virt. eigenvalues -- 7.14227 7.21498 7.27909 7.43950 7.63321 Alpha virt. eigenvalues -- 23.35429 23.43413 23.65307 23.86386 23.91692 Alpha virt. eigenvalues -- 44.52693 44.62943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.783506 -0.139111 -0.011225 -0.001356 -0.007561 0.059818 2 C -0.139111 5.809819 -0.298348 -0.017466 0.031239 0.147072 3 C -0.011225 -0.298348 6.986754 0.277389 0.342660 -0.279518 4 H -0.001356 -0.017466 0.277389 0.405952 -0.018956 -0.049157 5 H -0.007561 0.031239 0.342660 -0.018956 0.417290 0.008083 6 C 0.059818 0.147072 -0.279518 -0.049157 0.008083 5.764157 7 O -0.000760 0.011967 -0.045304 0.010506 -0.006854 -0.162538 8 H -0.020554 0.011448 0.004304 0.021440 -0.001674 -0.027236 9 C 0.005440 -0.031870 0.064002 -0.046227 -0.012912 -0.149600 10 H 0.000135 -0.000366 -0.016556 0.004955 -0.009728 -0.043943 11 H -0.000513 0.007290 -0.024803 -0.012580 0.001477 -0.027045 12 H 0.000178 -0.001602 0.003207 0.000361 -0.000427 -0.032089 13 C 0.049512 -0.276673 -0.200504 0.036211 -0.072647 -0.011004 14 H -0.001670 -0.042383 0.015659 -0.001787 0.000473 -0.017682 15 H -0.008358 -0.026418 -0.001387 -0.003093 -0.008068 -0.000459 16 H -0.020087 -0.014515 0.000631 0.000175 0.000486 -0.000169 17 H -0.004131 0.027949 -0.087762 0.007343 -0.005700 0.353997 7 8 9 10 11 12 1 O -0.000760 -0.020554 0.005440 0.000135 -0.000513 0.000178 2 C 0.011967 0.011448 -0.031870 -0.000366 0.007290 -0.001602 3 C -0.045304 0.004304 0.064002 -0.016556 -0.024803 0.003207 4 H 0.010506 0.021440 -0.046227 0.004955 -0.012580 0.000361 5 H -0.006854 -0.001674 -0.012912 -0.009728 0.001477 -0.000427 6 C -0.162538 -0.027236 -0.149600 -0.043943 -0.027045 -0.032089 7 O 8.761036 0.165660 0.045791 -0.002280 -0.004761 -0.008713 8 H 0.165660 0.515579 -0.026203 -0.002658 -0.000554 0.003776 9 C 0.045791 -0.026203 6.315174 0.408777 0.405027 0.403330 10 H -0.002280 -0.002658 0.408777 0.316423 0.022212 0.024241 11 H -0.004761 -0.000554 0.405027 0.022212 0.320561 0.019111 12 H -0.008713 0.003776 0.403330 0.024241 0.019111 0.301270 13 C -0.007303 0.010953 -0.006832 0.000613 -0.000063 0.000096 14 H 0.001231 -0.001225 -0.000374 0.000068 0.000171 -0.000084 15 H 0.000258 -0.000544 0.000274 0.000044 -0.000004 0.000010 16 H -0.000423 0.000162 -0.000004 0.000002 0.000003 -0.000008 17 H -0.114783 0.029285 -0.058300 -0.003207 -0.002822 -0.004312 13 14 15 16 17 1 O 0.049512 -0.001670 -0.008358 -0.020087 -0.004131 2 C -0.276673 -0.042383 -0.026418 -0.014515 0.027949 3 C -0.200504 0.015659 -0.001387 0.000631 -0.087762 4 H 0.036211 -0.001787 -0.003093 0.000175 0.007343 5 H -0.072647 0.000473 -0.008068 0.000486 -0.005700 6 C -0.011004 -0.017682 -0.000459 -0.000169 0.353997 7 O -0.007303 0.001231 0.000258 -0.000423 -0.114783 8 H 0.010953 -0.001225 -0.000544 0.000162 0.029285 9 C -0.006832 -0.000374 0.000274 -0.000004 -0.058300 10 H 0.000613 0.000068 0.000044 0.000002 -0.003207 11 H -0.000063 0.000171 -0.000004 0.000003 -0.002822 12 H 0.000096 -0.000084 0.000010 -0.000008 -0.004312 13 C 6.332609 0.379825 0.408359 0.389976 0.003695 14 H 0.379825 0.370183 0.007308 0.015992 -0.000737 15 H 0.408359 0.007308 0.346922 0.019758 -0.000945 16 H 0.389976 0.015992 0.019758 0.322883 0.000159 17 H 0.003695 -0.000737 -0.000945 0.000159 0.485768 Mulliken charges: 1 1 O -0.683264 2 C 0.801967 3 C -0.729198 4 H 0.386289 5 H 0.342819 6 C 0.467312 7 O -0.642729 8 H 0.318042 9 C -1.315491 10 H 0.301269 11 H 0.297294 12 H 0.291656 13 C -1.036823 14 H 0.275031 15 H 0.266346 16 H 0.284979 17 H 0.374502 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.683264 2 C 0.801967 3 C -0.000091 6 C 0.841814 7 O -0.324687 9 C -0.425272 13 C -0.210468 Electronic spatial extent (au): = 941.9806 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1077 Y= -4.6536 Z= 1.1170 Tot= 4.9123 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.1008 YY= -49.7169 ZZ= -43.1388 XY= -1.0550 XZ= 1.9559 YZ= 1.7629 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8847 YY= -3.7314 ZZ= 2.8467 XY= -1.0550 XZ= 1.9559 YZ= 1.7629 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.5795 YYY= -52.1504 ZZZ= 12.9895 XYY= -3.0940 XXY= -30.2370 XXZ= 9.7047 XZZ= -4.9828 YZZ= -15.5380 YYZ= 6.5016 XYZ= 3.2293 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -798.2411 YYYY= -286.6389 ZZZZ= -114.6427 XXXY= -13.3345 XXXZ= 7.8068 YYYX= -3.5660 YYYZ= 20.6142 ZZZX= 6.8545 ZZZY= 19.4527 XXYY= -213.1454 XXZZ= -156.7229 YYZZ= -73.3443 XXYZ= 13.6540 YYXZ= 5.3418 ZZXY= -3.3480 N-N= 3.182950276436D+02 E-N=-1.447049973266D+03 KE= 3.453222215622D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.732 1.507 84.590 0.472 -4.402 74.189 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000023064 0.000009072 0.000101676 2 6 -0.000020325 0.000004786 0.000060915 3 6 -0.000003534 -0.000007816 0.000049229 4 1 0.000035664 -0.000104535 0.000054439 5 1 0.000002999 0.000013938 0.000151378 6 6 -0.000012571 0.000071987 -0.000012254 7 8 -0.000031235 -0.000001323 -0.000160124 8 1 -0.000030359 0.000026876 -0.000152197 9 6 -0.000013220 0.000010827 0.000037630 10 1 0.000014169 -0.000108684 0.000056341 11 1 0.000007056 0.000075503 0.000161663 12 1 -0.000011496 0.000071473 -0.000026399 13 6 0.000121553 -0.000258327 0.000231879 14 1 0.000023320 -0.000526321 -0.000591577 15 1 0.000299540 0.000537888 -0.000277206 16 1 -0.000327350 -0.000003844 0.000337962 17 1 -0.000031147 0.000188501 -0.000023356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591577 RMS 0.000179577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 40 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09963 NET REACTION COORDINATE UP TO THIS POINT = 3.79232 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.617726 1.506413 -0.636586 2 6 0 1.421545 0.348990 -0.322844 3 6 0 0.093641 -0.301344 -0.629065 4 1 0 -0.160596 -0.108014 -1.673006 5 1 0 0.135911 -1.376074 -0.461023 6 6 0 -1.003376 0.313499 0.254314 7 8 0 -1.175223 1.690441 -0.034191 8 1 0 -0.307826 2.079032 -0.204565 9 6 0 -2.333867 -0.373967 0.028990 10 1 0 -2.627089 -0.278762 -1.017052 11 1 0 -2.269032 -1.431132 0.283464 12 1 0 -3.101483 0.087658 0.648571 13 6 0 2.433079 -0.439357 0.455109 14 1 0 2.063119 -0.534274 1.480892 15 1 0 2.531560 -1.448523 0.056525 16 1 0 3.391997 0.070945 0.465271 17 1 0 -0.710087 0.194470 1.305195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215134 0.000000 3 C 2.364504 1.509978 0.000000 4 H 2.615908 2.129545 1.091708 0.000000 5 H 3.245817 2.155874 1.088609 1.778987 0.000000 6 C 3.014453 2.492913 1.536827 2.145347 2.159708 7 O 2.863094 2.937008 2.435385 2.636214 3.362257 8 H 2.054820 2.449032 2.451033 2.638402 3.492911 9 C 4.426501 3.840517 2.516168 2.773198 2.710006 10 H 4.620612 4.155410 2.748347 2.557932 3.024472 11 H 4.958079 4.142076 2.773329 3.166057 2.518142 12 H 5.092684 4.633543 3.463018 3.751909 3.722154 13 C 2.375420 1.499968 2.582141 3.371322 2.644563 14 H 2.974305 2.108373 2.895690 3.882484 2.862480 15 H 3.169723 2.146417 2.780198 3.469286 2.451986 16 H 2.534303 2.140354 3.495042 4.150322 3.681573 17 H 3.303093 2.686678 2.152480 3.043537 2.510347 6 7 8 9 10 6 C 0.000000 7 O 1.417299 0.000000 8 H 1.952298 0.965612 0.000000 9 C 1.514459 2.368170 3.190078 0.000000 10 H 2.145597 2.636606 3.405629 1.090527 0.000000 11 H 2.155567 3.322882 4.050401 1.089292 1.774121 12 H 2.146741 2.597221 3.535241 1.089135 1.770202 13 C 3.523682 4.218447 3.780213 4.786400 5.272414 14 H 3.409781 4.210902 3.910437 4.633271 5.320062 15 H 3.954695 4.858144 4.535849 4.982750 5.397459 16 H 4.407112 4.871521 4.262602 5.759670 6.208781 17 H 1.097514 2.061125 2.448012 2.142074 3.048225 11 12 13 14 15 11 H 0.000000 12 H 1.770029 0.000000 13 C 4.808630 5.562962 0.000000 14 H 4.583200 5.268081 1.094583 0.000000 15 H 4.805984 5.868692 1.089488 1.756164 0.000000 16 H 5.859738 6.496088 1.086294 1.778677 1.793380 17 H 2.473221 2.482205 3.317209 2.872735 3.842769 16 17 16 H 0.000000 17 H 4.189012 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7952789 1.6812344 1.3849619 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.2987796970 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.617726 1.506413 -0.636586 2 C 2 1.9255 1.100 1.421545 0.348990 -0.322844 3 C 3 1.9255 1.100 0.093641 -0.301344 -0.629065 4 H 4 1.4430 1.100 -0.160596 -0.108014 -1.673006 5 H 5 1.4430 1.100 0.135911 -1.376074 -0.461023 6 C 6 1.9255 1.100 -1.003376 0.313499 0.254314 7 O 7 1.7500 1.100 -1.175223 1.690441 -0.034191 8 H 8 1.4430 1.100 -0.307826 2.079032 -0.204565 9 C 9 1.9255 1.100 -2.333867 -0.373967 0.028990 10 H 10 1.4430 1.100 -2.627089 -0.278762 -1.017052 11 H 11 1.4430 1.100 -2.269032 -1.431132 0.283464 12 H 12 1.4430 1.100 -3.101483 0.087658 0.648571 13 C 13 1.9255 1.100 2.433079 -0.439357 0.455109 14 H 14 1.4430 1.100 2.063119 -0.534274 1.480892 15 H 15 1.4430 1.100 2.531560 -1.448523 0.056525 16 H 16 1.4430 1.100 3.391997 0.070945 0.465271 17 H 17 1.4430 1.100 -0.710087 0.194470 1.305195 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.39D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000979 0.001405 0.000588 Rot= 1.000000 0.000358 0.000294 0.000000 Ang= 0.05 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5156163. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1295. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1269 986. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1295. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1311 1294. Error on total polarization charges = 0.01160 SCF Done: E(RM062X) = -346.997322004 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.85256927D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63417 -19.62396 -10.64365 -10.60004 -10.54615 Alpha occ. eigenvalues -- -10.54286 -10.52699 -1.18762 -1.14766 -0.89970 Alpha occ. eigenvalues -- -0.85077 -0.80094 -0.68824 -0.63235 -0.60050 Alpha occ. eigenvalues -- -0.55950 -0.55713 -0.52801 -0.50254 -0.48893 Alpha occ. eigenvalues -- -0.46298 -0.45493 -0.45211 -0.44134 -0.42687 Alpha occ. eigenvalues -- -0.40770 -0.35339 -0.33458 Alpha virt. eigenvalues -- 0.00566 0.01323 0.03223 0.03630 0.03726 Alpha virt. eigenvalues -- 0.05785 0.06342 0.07022 0.07532 0.08341 Alpha virt. eigenvalues -- 0.09372 0.10343 0.10673 0.12463 0.12599 Alpha virt. eigenvalues -- 0.13690 0.14180 0.14718 0.15398 0.16402 Alpha virt. eigenvalues -- 0.17627 0.18153 0.18571 0.19606 0.19873 Alpha virt. eigenvalues -- 0.21241 0.21803 0.21976 0.23777 0.24009 Alpha virt. eigenvalues -- 0.25023 0.25219 0.25659 0.25890 0.26831 Alpha virt. eigenvalues -- 0.27241 0.27602 0.27852 0.28479 0.28846 Alpha virt. eigenvalues -- 0.29227 0.30308 0.30587 0.31111 0.31721 Alpha virt. eigenvalues -- 0.31975 0.32195 0.32769 0.32891 0.34097 Alpha virt. eigenvalues -- 0.34527 0.34848 0.35972 0.36947 0.37495 Alpha virt. eigenvalues -- 0.37657 0.38538 0.38899 0.39841 0.40270 Alpha virt. eigenvalues -- 0.41009 0.41582 0.42230 0.42378 0.42751 Alpha virt. eigenvalues -- 0.43545 0.44143 0.44651 0.45264 0.45900 Alpha virt. eigenvalues -- 0.46640 0.46984 0.47567 0.48524 0.49579 Alpha virt. eigenvalues -- 0.50347 0.50646 0.51402 0.52344 0.53227 Alpha virt. eigenvalues -- 0.53959 0.54026 0.55147 0.56592 0.57122 Alpha virt. eigenvalues -- 0.58226 0.59179 0.60019 0.60682 0.60754 Alpha virt. eigenvalues -- 0.62009 0.62839 0.63965 0.65139 0.65503 Alpha virt. eigenvalues -- 0.67940 0.68225 0.68590 0.69081 0.70072 Alpha virt. eigenvalues -- 0.70289 0.71095 0.71538 0.72153 0.73662 Alpha virt. eigenvalues -- 0.73896 0.74724 0.75050 0.75761 0.76751 Alpha virt. eigenvalues -- 0.77832 0.78066 0.79407 0.79928 0.80281 Alpha virt. eigenvalues -- 0.80775 0.81847 0.83076 0.83762 0.84284 Alpha virt. eigenvalues -- 0.87753 0.89696 0.90331 0.91438 0.92939 Alpha virt. eigenvalues -- 0.95355 0.95880 0.96635 0.98047 0.99048 Alpha virt. eigenvalues -- 1.01048 1.02823 1.04200 1.06025 1.06767 Alpha virt. eigenvalues -- 1.08974 1.09902 1.12305 1.13189 1.14428 Alpha virt. eigenvalues -- 1.15654 1.16890 1.19055 1.20590 1.22231 Alpha virt. eigenvalues -- 1.22962 1.24623 1.24927 1.26534 1.27129 Alpha virt. eigenvalues -- 1.28354 1.29561 1.30885 1.32130 1.33655 Alpha virt. eigenvalues -- 1.35086 1.36191 1.37198 1.38223 1.39523 Alpha virt. eigenvalues -- 1.40193 1.40652 1.44683 1.45818 1.46446 Alpha virt. eigenvalues -- 1.48722 1.50229 1.51356 1.52600 1.54495 Alpha virt. eigenvalues -- 1.56831 1.59739 1.61568 1.62236 1.63311 Alpha virt. eigenvalues -- 1.64418 1.65489 1.66781 1.67368 1.68054 Alpha virt. eigenvalues -- 1.69485 1.70917 1.72799 1.74806 1.75899 Alpha virt. eigenvalues -- 1.78102 1.79510 1.85034 1.86940 1.89983 Alpha virt. eigenvalues -- 1.90652 1.92581 1.95257 1.96914 2.02058 Alpha virt. eigenvalues -- 2.02566 2.04567 2.09736 2.11141 2.13343 Alpha virt. eigenvalues -- 2.14811 2.17561 2.20983 2.23551 2.24730 Alpha virt. eigenvalues -- 2.27789 2.30574 2.34793 2.35964 2.39287 Alpha virt. eigenvalues -- 2.40757 2.46741 2.49344 2.56383 2.56434 Alpha virt. eigenvalues -- 2.61058 2.65005 2.68115 2.71770 2.73413 Alpha virt. eigenvalues -- 2.75959 2.76498 2.79603 2.82246 2.83370 Alpha virt. eigenvalues -- 2.83878 2.86069 2.88366 2.89661 2.91366 Alpha virt. eigenvalues -- 2.92996 2.94802 2.95605 2.97023 2.97775 Alpha virt. eigenvalues -- 3.00471 3.03162 3.04459 3.05905 3.07503 Alpha virt. eigenvalues -- 3.08929 3.09577 3.11564 3.12521 3.14413 Alpha virt. eigenvalues -- 3.15519 3.16587 3.17188 3.21139 3.21314 Alpha virt. eigenvalues -- 3.22503 3.24571 3.25793 3.26144 3.27456 Alpha virt. eigenvalues -- 3.29356 3.32733 3.34746 3.36070 3.38246 Alpha virt. eigenvalues -- 3.38584 3.38946 3.41053 3.41833 3.42873 Alpha virt. eigenvalues -- 3.44969 3.46889 3.48619 3.49034 3.50083 Alpha virt. eigenvalues -- 3.51799 3.53556 3.54759 3.55526 3.57602 Alpha virt. eigenvalues -- 3.58963 3.60205 3.61355 3.62334 3.65001 Alpha virt. eigenvalues -- 3.65430 3.69178 3.72395 3.73226 3.74982 Alpha virt. eigenvalues -- 3.76804 3.79972 3.82190 3.84363 3.86024 Alpha virt. eigenvalues -- 3.86789 3.89944 3.91678 3.93316 3.94933 Alpha virt. eigenvalues -- 3.96675 3.98279 3.99114 4.00713 4.02448 Alpha virt. eigenvalues -- 4.02900 4.05444 4.06724 4.07363 4.08706 Alpha virt. eigenvalues -- 4.09024 4.11403 4.12131 4.12438 4.14430 Alpha virt. eigenvalues -- 4.16246 4.18740 4.19657 4.21216 4.23418 Alpha virt. eigenvalues -- 4.24732 4.25243 4.27480 4.30798 4.31955 Alpha virt. eigenvalues -- 4.33957 4.34746 4.39067 4.40560 4.42669 Alpha virt. eigenvalues -- 4.44226 4.45821 4.48507 4.51267 4.53413 Alpha virt. eigenvalues -- 4.57419 4.59967 4.63781 4.67201 4.67734 Alpha virt. eigenvalues -- 4.69833 4.72312 4.74440 4.75630 4.77467 Alpha virt. eigenvalues -- 4.79295 4.82238 4.85341 4.86712 4.90411 Alpha virt. eigenvalues -- 4.92368 5.00042 5.03020 5.03485 5.07515 Alpha virt. eigenvalues -- 5.08732 5.12282 5.13132 5.15753 5.18908 Alpha virt. eigenvalues -- 5.20699 5.24299 5.25636 5.27257 5.29333 Alpha virt. eigenvalues -- 5.31771 5.33283 5.34611 5.35509 5.37500 Alpha virt. eigenvalues -- 5.40334 5.40697 5.42855 5.47791 5.49710 Alpha virt. eigenvalues -- 5.53596 5.60529 5.61053 5.63540 5.65440 Alpha virt. eigenvalues -- 5.66227 5.67514 5.70986 5.73366 5.75025 Alpha virt. eigenvalues -- 5.78818 5.82215 6.00272 6.19747 6.21229 Alpha virt. eigenvalues -- 6.41386 6.52143 6.57458 6.60525 6.68126 Alpha virt. eigenvalues -- 6.72258 6.76962 6.91138 6.92487 6.97096 Alpha virt. eigenvalues -- 7.14284 7.21564 7.27907 7.43955 7.63346 Alpha virt. eigenvalues -- 23.35581 23.43501 23.65046 23.86694 23.91712 Alpha virt. eigenvalues -- 44.52690 44.62915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.784865 -0.136720 -0.012860 -0.002084 -0.007666 0.060187 2 C -0.136720 5.803960 -0.290602 -0.017345 0.029912 0.149875 3 C -0.012860 -0.290602 6.993917 0.277447 0.344289 -0.285389 4 H -0.002084 -0.017345 0.277447 0.406296 -0.019292 -0.049150 5 H -0.007666 0.029912 0.344289 -0.019292 0.415306 0.008199 6 C 0.060187 0.149875 -0.285389 -0.049150 0.008199 5.767497 7 O -0.000564 0.012041 -0.045607 0.010533 -0.006720 -0.162874 8 H -0.021739 0.011703 0.004179 0.021776 -0.001933 -0.027712 9 C 0.005430 -0.031469 0.062800 -0.046113 -0.012488 -0.148571 10 H 0.000160 -0.000472 -0.016381 0.004936 -0.009709 -0.043960 11 H -0.000510 0.007392 -0.024836 -0.012525 0.001381 -0.026891 12 H 0.000173 -0.001646 0.003408 0.000326 -0.000385 -0.032492 13 C 0.050603 -0.286550 -0.203643 0.036572 -0.073544 -0.012816 14 H -0.001292 -0.042876 0.015483 -0.001916 0.000581 -0.017377 15 H -0.008481 -0.025679 -0.001797 -0.003245 -0.007535 -0.000560 16 H -0.020809 -0.013607 0.000824 0.000231 0.000569 -0.000173 17 H -0.004512 0.027096 -0.088079 0.007312 -0.005619 0.354890 7 8 9 10 11 12 1 O -0.000564 -0.021739 0.005430 0.000160 -0.000510 0.000173 2 C 0.012041 0.011703 -0.031469 -0.000472 0.007392 -0.001646 3 C -0.045607 0.004179 0.062800 -0.016381 -0.024836 0.003408 4 H 0.010533 0.021776 -0.046113 0.004936 -0.012525 0.000326 5 H -0.006720 -0.001933 -0.012488 -0.009709 0.001381 -0.000385 6 C -0.162874 -0.027712 -0.148571 -0.043960 -0.026891 -0.032492 7 O 8.759934 0.165461 0.045318 -0.002341 -0.004778 -0.008768 8 H 0.165461 0.516552 -0.026157 -0.002636 -0.000559 0.003784 9 C 0.045318 -0.026157 6.315345 0.408647 0.404954 0.403483 10 H -0.002341 -0.002636 0.408647 0.316434 0.022157 0.024330 11 H -0.004778 -0.000559 0.404954 0.022157 0.320544 0.019090 12 H -0.008768 0.003784 0.403483 0.024330 0.019090 0.301195 13 C -0.007042 0.011132 -0.006900 0.000621 -0.000068 0.000109 14 H 0.001150 -0.001221 -0.000366 0.000068 0.000182 -0.000083 15 H 0.000258 -0.000562 0.000261 0.000041 -0.000001 0.000010 16 H -0.000400 0.000173 -0.000008 0.000003 0.000002 -0.000008 17 H -0.112951 0.029206 -0.057497 -0.003162 -0.002775 -0.004459 13 14 15 16 17 1 O 0.050603 -0.001292 -0.008481 -0.020809 -0.004512 2 C -0.286550 -0.042876 -0.025679 -0.013607 0.027096 3 C -0.203643 0.015483 -0.001797 0.000824 -0.088079 4 H 0.036572 -0.001916 -0.003245 0.000231 0.007312 5 H -0.073544 0.000581 -0.007535 0.000569 -0.005619 6 C -0.012816 -0.017377 -0.000560 -0.000173 0.354890 7 O -0.007042 0.001150 0.000258 -0.000400 -0.112951 8 H 0.011132 -0.001221 -0.000562 0.000173 0.029206 9 C -0.006900 -0.000366 0.000261 -0.000008 -0.057497 10 H 0.000621 0.000068 0.000041 0.000003 -0.003162 11 H -0.000068 0.000182 -0.000001 0.000002 -0.002775 12 H 0.000109 -0.000083 0.000010 -0.000008 -0.004459 13 C 6.351521 0.380319 0.407337 0.388494 0.004066 14 H 0.380319 0.368783 0.007365 0.016319 -0.000950 15 H 0.407337 0.007365 0.345714 0.019896 -0.000916 16 H 0.388494 0.016319 0.019896 0.322581 0.000152 17 H 0.004066 -0.000950 -0.000916 0.000152 0.483012 Mulliken charges: 1 1 O -0.684179 2 C 0.804986 3 C -0.733152 4 H 0.386241 5 H 0.344654 6 C 0.467317 7 O -0.642651 8 H 0.318553 9 C -1.316671 10 H 0.301265 11 H 0.297243 12 H 0.291933 13 C -1.040210 14 H 0.275832 15 H 0.267894 16 H 0.285760 17 H 0.375186 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.684179 2 C 0.804986 3 C -0.002258 6 C 0.842503 7 O -0.324098 9 C -0.426230 13 C -0.210725 Electronic spatial extent (au): = 942.2792 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1188 Y= -4.6606 Z= 1.1152 Tot= 4.9210 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0974 YY= -49.7276 ZZ= -43.1244 XY= -1.0602 XZ= 1.8979 YZ= 1.7607 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8857 YY= -3.7445 ZZ= 2.8587 XY= -1.0602 XZ= 1.8979 YZ= 1.7607 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.4631 YYY= -52.2331 ZZZ= 12.9167 XYY= -3.0243 XXY= -30.3071 XXZ= 9.6949 XZZ= -4.9363 YZZ= -15.5728 YYZ= 6.4893 XYZ= 3.1588 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -798.8064 YYYY= -287.4297 ZZZZ= -114.0930 XXXY= -12.9610 XXXZ= 7.6331 YYYX= -3.1482 YYYZ= 20.7099 ZZZX= 6.5698 ZZZY= 19.5553 XXYY= -213.2353 XXZZ= -156.6663 YYZZ= -73.1853 XXYZ= 13.8420 YYXZ= 5.1026 ZZXY= -3.2192 N-N= 3.182987796970D+02 E-N=-1.447059126317D+03 KE= 3.453225029149D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.720 1.473 84.650 0.484 -4.383 74.150 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000023529 0.000004493 0.000109576 2 6 -0.000020399 0.000003185 0.000062102 3 6 -0.000004383 -0.000005134 0.000047974 4 1 0.000036169 -0.000100346 0.000055295 5 1 0.000002687 0.000013447 0.000147009 6 6 -0.000013813 0.000070620 -0.000011128 7 8 -0.000030659 -0.000006091 -0.000157017 8 1 -0.000032158 0.000025923 -0.000146624 9 6 -0.000014829 0.000009088 0.000035629 10 1 0.000013838 -0.000106629 0.000056003 11 1 0.000005721 0.000075901 0.000155801 12 1 -0.000012306 0.000067489 -0.000028309 13 6 0.000108297 -0.000262440 0.000226097 14 1 0.000048486 -0.000495068 -0.000585904 15 1 0.000278688 0.000536277 -0.000251858 16 1 -0.000304920 -0.000017553 0.000310915 17 1 -0.000036892 0.000186839 -0.000025560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585904 RMS 0.000173739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 40 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09963 NET REACTION COORDINATE UP TO THIS POINT = 3.89194 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.615778 1.508293 -0.629793 2 6 0 1.421358 0.349685 -0.319359 3 6 0 0.093874 -0.301757 -0.625316 4 1 0 -0.158417 -0.113374 -1.670666 5 1 0 0.136147 -1.375773 -0.452513 6 6 0 -1.004610 0.317104 0.253292 7 8 0 -1.177578 1.692098 -0.043715 8 1 0 -0.309833 2.080578 -0.212837 9 6 0 -2.334213 -0.373066 0.031283 10 1 0 -2.626678 -0.284910 -1.015586 11 1 0 -2.268581 -1.428501 0.292635 12 1 0 -3.102764 0.091828 0.647255 13 6 0 2.434870 -0.441489 0.452728 14 1 0 2.056730 -0.563115 1.472567 15 1 0 2.547812 -1.440994 0.033637 16 1 0 3.388046 0.078603 0.481260 17 1 0 -0.711944 0.204790 1.305129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215130 0.000000 3 C 2.364845 1.510034 0.000000 4 H 2.619349 2.129823 1.091740 0.000000 5 H 3.246317 2.155622 1.088650 1.778853 0.000000 6 C 3.010848 2.492853 1.536753 2.145454 2.159936 7 O 2.860089 2.938115 2.435222 2.635411 3.362264 8 H 2.051668 2.450379 2.451252 2.638488 3.493237 9 C 4.424812 3.840525 2.516310 2.774556 2.709642 10 H 4.621995 4.156205 2.748453 2.559466 3.023282 11 H 4.956196 4.141514 2.773694 3.168107 2.518083 12 H 5.089387 4.633413 3.463068 3.752872 3.722081 13 C 2.375798 1.499760 2.581079 3.367729 2.641302 14 H 2.984140 2.109005 2.884827 3.871571 2.838131 15 H 3.163403 2.144770 2.784581 3.462788 2.461041 16 H 2.533651 2.140639 3.495819 4.152715 3.682661 17 H 3.295654 2.685318 2.152336 3.043514 2.511323 6 7 8 9 10 6 C 0.000000 7 O 1.417300 0.000000 8 H 1.951879 0.965661 0.000000 9 C 1.514419 2.368191 3.190310 0.000000 10 H 2.145594 2.636851 3.407009 1.090524 0.000000 11 H 2.155529 3.322883 4.050411 1.089291 1.774113 12 H 2.146673 2.597045 3.534876 1.089136 1.770206 13 C 3.527785 4.224740 3.786448 4.788158 5.272545 14 H 3.410751 4.224434 3.928145 4.625344 5.310613 15 H 3.969744 4.868344 4.541845 4.997464 5.404882 16 H 4.405029 4.870717 4.261922 5.757668 6.208832 17 H 1.097556 2.061135 2.446322 2.142045 3.048234 11 12 13 14 15 11 H 0.000000 12 H 1.770032 0.000000 13 C 4.808563 5.566656 0.000000 14 H 4.566120 5.265973 1.094466 0.000000 15 H 4.823368 5.886857 1.089681 1.755664 0.000000 16 H 5.856994 6.492946 1.086211 1.779577 1.793191 17 H 2.473035 2.482253 3.323658 2.878067 3.866692 16 17 16 H 0.000000 17 H 4.183850 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7981911 1.6817978 1.3834846 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.3003290572 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.615778 1.508293 -0.629793 2 C 2 1.9255 1.100 1.421358 0.349685 -0.319359 3 C 3 1.9255 1.100 0.093874 -0.301757 -0.625316 4 H 4 1.4430 1.100 -0.158417 -0.113374 -1.670666 5 H 5 1.4430 1.100 0.136147 -1.375773 -0.452513 6 C 6 1.9255 1.100 -1.004610 0.317104 0.253292 7 O 7 1.7500 1.100 -1.177578 1.692098 -0.043715 8 H 8 1.4430 1.100 -0.309833 2.080578 -0.212837 9 C 9 1.9255 1.100 -2.334213 -0.373066 0.031283 10 H 10 1.4430 1.100 -2.626678 -0.284910 -1.015586 11 H 11 1.4430 1.100 -2.268581 -1.428501 0.292635 12 H 12 1.4430 1.100 -3.102764 0.091828 0.647255 13 C 13 1.9255 1.100 2.434870 -0.441489 0.452728 14 H 14 1.4430 1.100 2.056730 -0.563115 1.472567 15 H 15 1.4430 1.100 2.547812 -1.440994 0.033637 16 H 16 1.4430 1.100 3.388046 0.078603 0.481260 17 H 17 1.4430 1.100 -0.711944 0.204790 1.305129 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.41D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001086 0.001406 0.000694 Rot= 1.000000 0.000325 0.000326 -0.000011 Ang= 0.05 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5195568. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1005 60. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 1.16D-15 for 1143 245. Error on total polarization charges = 0.01158 SCF Done: E(RM062X) = -346.997414846 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.86929215D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 8.49D-02 8.12D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 8.33D-03 2.37D-02. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 2.74D-04 2.27D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 2.72D-06 2.38D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 1.96D-08 1.61D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 1.20D-10 1.18D-06. 38 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 6.02D-13 6.04D-08. 3 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 2.43D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 329 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63424 -19.62383 -10.64367 -10.59996 -10.54615 Alpha occ. eigenvalues -- -10.54289 -10.52697 -1.18767 -1.14756 -0.89973 Alpha occ. eigenvalues -- -0.85085 -0.80090 -0.68814 -0.63239 -0.60051 Alpha occ. eigenvalues -- -0.55942 -0.55713 -0.52799 -0.50262 -0.48896 Alpha occ. eigenvalues -- -0.46290 -0.45497 -0.45209 -0.44129 -0.42692 Alpha occ. eigenvalues -- -0.40777 -0.35331 -0.33457 Alpha virt. eigenvalues -- 0.00583 0.01324 0.03222 0.03626 0.03731 Alpha virt. eigenvalues -- 0.05792 0.06337 0.07023 0.07520 0.08338 Alpha virt. eigenvalues -- 0.09358 0.10335 0.10690 0.12440 0.12586 Alpha virt. eigenvalues -- 0.13704 0.14145 0.14724 0.15382 0.16409 Alpha virt. eigenvalues -- 0.17639 0.18166 0.18558 0.19666 0.19854 Alpha virt. eigenvalues -- 0.21245 0.21792 0.21980 0.23760 0.24010 Alpha virt. eigenvalues -- 0.25003 0.25237 0.25700 0.25899 0.26835 Alpha virt. eigenvalues -- 0.27230 0.27569 0.27840 0.28453 0.28872 Alpha virt. eigenvalues -- 0.29198 0.30339 0.30559 0.31087 0.31710 Alpha virt. eigenvalues -- 0.31939 0.32225 0.32774 0.32946 0.34050 Alpha virt. eigenvalues -- 0.34501 0.34864 0.35993 0.36946 0.37478 Alpha virt. eigenvalues -- 0.37697 0.38542 0.38892 0.39839 0.40282 Alpha virt. eigenvalues -- 0.41019 0.41580 0.42234 0.42451 0.42733 Alpha virt. eigenvalues -- 0.43569 0.44151 0.44674 0.45218 0.45903 Alpha virt. eigenvalues -- 0.46725 0.46979 0.47554 0.48454 0.49476 Alpha virt. eigenvalues -- 0.50315 0.50698 0.51415 0.52241 0.53177 Alpha virt. eigenvalues -- 0.53921 0.53983 0.55170 0.56603 0.57239 Alpha virt. eigenvalues -- 0.58207 0.59195 0.59940 0.60683 0.60852 Alpha virt. eigenvalues -- 0.62048 0.62784 0.63945 0.65180 0.65521 Alpha virt. eigenvalues -- 0.67975 0.68223 0.68630 0.69098 0.70046 Alpha virt. eigenvalues -- 0.70286 0.71130 0.71542 0.72064 0.73650 Alpha virt. eigenvalues -- 0.73909 0.74793 0.75019 0.75740 0.76794 Alpha virt. eigenvalues -- 0.77789 0.78033 0.79301 0.80016 0.80190 Alpha virt. eigenvalues -- 0.80752 0.81864 0.83037 0.83760 0.84416 Alpha virt. eigenvalues -- 0.87830 0.89628 0.90457 0.91426 0.93105 Alpha virt. eigenvalues -- 0.95508 0.95844 0.96638 0.98100 0.99055 Alpha virt. eigenvalues -- 1.00938 1.02699 1.04130 1.05965 1.06796 Alpha virt. eigenvalues -- 1.08971 1.09831 1.12325 1.13276 1.14543 Alpha virt. eigenvalues -- 1.15668 1.16951 1.18961 1.20628 1.22139 Alpha virt. eigenvalues -- 1.23036 1.24658 1.24846 1.26623 1.27154 Alpha virt. eigenvalues -- 1.28425 1.29402 1.30811 1.31929 1.33670 Alpha virt. eigenvalues -- 1.35206 1.36182 1.37082 1.38232 1.39576 Alpha virt. eigenvalues -- 1.40325 1.40654 1.44710 1.45824 1.46349 Alpha virt. eigenvalues -- 1.48591 1.50291 1.51388 1.52577 1.54600 Alpha virt. eigenvalues -- 1.56795 1.59713 1.61506 1.62402 1.63272 Alpha virt. eigenvalues -- 1.64504 1.65445 1.66881 1.67425 1.68109 Alpha virt. eigenvalues -- 1.69450 1.70837 1.72718 1.74943 1.75796 Alpha virt. eigenvalues -- 1.78075 1.79499 1.85079 1.86918 1.90058 Alpha virt. eigenvalues -- 1.90685 1.92595 1.95187 1.96912 2.02134 Alpha virt. eigenvalues -- 2.02698 2.04576 2.09789 2.11264 2.13428 Alpha virt. eigenvalues -- 2.14735 2.17672 2.21024 2.23505 2.24687 Alpha virt. eigenvalues -- 2.27829 2.30587 2.34798 2.35775 2.38950 Alpha virt. eigenvalues -- 2.40858 2.46622 2.49382 2.56439 2.56548 Alpha virt. eigenvalues -- 2.61186 2.64970 2.68171 2.71859 2.73430 Alpha virt. eigenvalues -- 2.75944 2.76728 2.79628 2.82086 2.83318 Alpha virt. eigenvalues -- 2.83977 2.86166 2.88445 2.89632 2.91394 Alpha virt. eigenvalues -- 2.92907 2.94791 2.95553 2.97091 2.97570 Alpha virt. eigenvalues -- 3.00627 3.03065 3.04436 3.06006 3.07553 Alpha virt. eigenvalues -- 3.08930 3.09634 3.11464 3.12572 3.14361 Alpha virt. eigenvalues -- 3.15527 3.16563 3.17185 3.21113 3.21439 Alpha virt. eigenvalues -- 3.22515 3.24603 3.25901 3.26138 3.27472 Alpha virt. eigenvalues -- 3.29372 3.32735 3.34703 3.36038 3.38247 Alpha virt. eigenvalues -- 3.38608 3.38916 3.41117 3.41721 3.42765 Alpha virt. eigenvalues -- 3.44980 3.46914 3.48613 3.49075 3.50154 Alpha virt. eigenvalues -- 3.51962 3.53575 3.54754 3.55481 3.57546 Alpha virt. eigenvalues -- 3.59044 3.60187 3.61404 3.62173 3.64832 Alpha virt. eigenvalues -- 3.65495 3.69320 3.72326 3.73211 3.74978 Alpha virt. eigenvalues -- 3.76773 3.79974 3.82270 3.84275 3.86115 Alpha virt. eigenvalues -- 3.86768 3.89897 3.91649 3.93371 3.94977 Alpha virt. eigenvalues -- 3.96757 3.98324 3.98994 4.00774 4.02432 Alpha virt. eigenvalues -- 4.02854 4.05505 4.06829 4.07547 4.08750 Alpha virt. eigenvalues -- 4.08940 4.11291 4.12069 4.12382 4.14421 Alpha virt. eigenvalues -- 4.16220 4.18638 4.19584 4.21137 4.23440 Alpha virt. eigenvalues -- 4.24651 4.25246 4.27552 4.30807 4.31918 Alpha virt. eigenvalues -- 4.34082 4.34662 4.38928 4.40629 4.42925 Alpha virt. eigenvalues -- 4.44270 4.45841 4.48568 4.51530 4.53471 Alpha virt. eigenvalues -- 4.57454 4.60024 4.63712 4.67186 4.67801 Alpha virt. eigenvalues -- 4.69822 4.72323 4.74337 4.75755 4.77501 Alpha virt. eigenvalues -- 4.79258 4.82253 4.85416 4.86758 4.90376 Alpha virt. eigenvalues -- 4.92329 5.00044 5.03142 5.03605 5.07493 Alpha virt. eigenvalues -- 5.08703 5.12234 5.13136 5.15755 5.18817 Alpha virt. eigenvalues -- 5.20789 5.24346 5.25630 5.27231 5.29442 Alpha virt. eigenvalues -- 5.31841 5.33318 5.34561 5.35522 5.37537 Alpha virt. eigenvalues -- 5.40389 5.40681 5.42873 5.47878 5.49697 Alpha virt. eigenvalues -- 5.53651 5.60414 5.61030 5.63557 5.65528 Alpha virt. eigenvalues -- 5.66305 5.67514 5.70983 5.73369 5.74947 Alpha virt. eigenvalues -- 5.78744 5.82272 6.00266 6.19767 6.21254 Alpha virt. eigenvalues -- 6.41401 6.52132 6.57512 6.60462 6.68105 Alpha virt. eigenvalues -- 6.72262 6.77097 6.91097 6.92467 6.97105 Alpha virt. eigenvalues -- 7.14337 7.21635 7.27904 7.43961 7.63373 Alpha virt. eigenvalues -- 23.35745 23.43584 23.64794 23.86993 23.91733 Alpha virt. eigenvalues -- 44.52668 44.62883 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.786208 -0.133922 -0.014670 -0.002673 -0.007795 0.060495 2 C -0.133922 5.797545 -0.282678 -0.017413 0.028682 0.152707 3 C -0.014670 -0.282678 7.000430 0.278120 0.345897 -0.291429 4 H -0.002673 -0.017413 0.278120 0.406152 -0.019493 -0.049246 5 H -0.007795 0.028682 0.345897 -0.019493 0.412904 0.008435 6 C 0.060495 0.152707 -0.291429 -0.049246 0.008435 5.771192 7 O -0.000413 0.012116 -0.046050 0.010630 -0.006564 -0.163135 8 H -0.023028 0.012074 0.004015 0.022066 -0.002199 -0.028209 9 C 0.005408 -0.030987 0.061469 -0.045928 -0.012057 -0.147674 10 H 0.000184 -0.000558 -0.016204 0.004917 -0.009687 -0.043981 11 H -0.000508 0.007479 -0.024915 -0.012467 0.001308 -0.026693 12 H 0.000169 -0.001690 0.003630 0.000289 -0.000352 -0.032931 13 C 0.051619 -0.296195 -0.206004 0.036648 -0.074401 -0.014898 14 H -0.000900 -0.043487 0.015203 -0.002038 0.000671 -0.016991 15 H -0.008585 -0.024948 -0.002267 -0.003385 -0.006992 -0.000661 16 H -0.021572 -0.012630 0.001042 0.000270 0.000657 -0.000188 17 H -0.004877 0.026098 -0.087917 0.007214 -0.005568 0.355694 7 8 9 10 11 12 1 O -0.000413 -0.023028 0.005408 0.000184 -0.000508 0.000169 2 C 0.012116 0.012074 -0.030987 -0.000558 0.007479 -0.001690 3 C -0.046050 0.004015 0.061469 -0.016204 -0.024915 0.003630 4 H 0.010630 0.022066 -0.045928 0.004917 -0.012467 0.000289 5 H -0.006564 -0.002199 -0.012057 -0.009687 0.001308 -0.000352 6 C -0.163135 -0.028209 -0.147674 -0.043981 -0.026693 -0.032931 7 O 8.758941 0.165283 0.044724 -0.002440 -0.004778 -0.008788 8 H 0.165283 0.517556 -0.026082 -0.002606 -0.000567 0.003784 9 C 0.044724 -0.026082 6.315387 0.408531 0.404892 0.403626 10 H -0.002440 -0.002606 0.408531 0.316444 0.022100 0.024423 11 H -0.004778 -0.000567 0.404892 0.022100 0.320510 0.019072 12 H -0.008788 0.003784 0.403626 0.024423 0.019072 0.301117 13 C -0.006723 0.011295 -0.006931 0.000633 -0.000079 0.000122 14 H 0.001056 -0.001210 -0.000360 0.000067 0.000192 -0.000082 15 H 0.000257 -0.000581 0.000247 0.000038 0.000003 0.000010 16 H -0.000373 0.000184 -0.000011 0.000004 0.000002 -0.000008 17 H -0.111156 0.029113 -0.056509 -0.003093 -0.002764 -0.004588 13 14 15 16 17 1 O 0.051619 -0.000900 -0.008585 -0.021572 -0.004877 2 C -0.296195 -0.043487 -0.024948 -0.012630 0.026098 3 C -0.206004 0.015203 -0.002267 0.001042 -0.087917 4 H 0.036648 -0.002038 -0.003385 0.000270 0.007214 5 H -0.074401 0.000671 -0.006992 0.000657 -0.005568 6 C -0.014898 -0.016991 -0.000661 -0.000188 0.355694 7 O -0.006723 0.001056 0.000257 -0.000373 -0.111156 8 H 0.011295 -0.001210 -0.000581 0.000184 0.029113 9 C -0.006931 -0.000360 0.000247 -0.000011 -0.056509 10 H 0.000633 0.000067 0.000038 0.000004 -0.003093 11 H -0.000079 0.000192 0.000003 0.000002 -0.002764 12 H 0.000122 -0.000082 0.000010 -0.000008 -0.004588 13 C 6.370003 0.381015 0.406227 0.386900 0.004340 14 H 0.381015 0.367203 0.007459 0.016666 -0.001121 15 H 0.406227 0.007459 0.344434 0.020059 -0.000875 16 H 0.386900 0.016666 0.020059 0.322160 0.000142 17 H 0.004340 -0.001121 -0.000875 0.000142 0.480026 Mulliken charges: 1 1 O -0.685142 2 C 0.807806 3 C -0.737672 4 H 0.386337 5 H 0.346552 6 C 0.467513 7 O -0.642588 8 H 0.319111 9 C -1.317743 10 H 0.301228 11 H 0.297216 12 H 0.292196 13 C -1.043571 14 H 0.276657 15 H 0.269561 16 H 0.286695 17 H 0.375843 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.685142 2 C 0.807806 3 C -0.004782 6 C 0.843356 7 O -0.323476 9 C -0.427103 13 C -0.210658 APT charges: 1 1 O -0.522611 2 C 0.944611 3 C -0.867525 4 H 0.513888 5 H 0.427809 6 C 0.374729 7 O -0.887913 8 H 0.565740 9 C -2.206469 10 H 0.490215 11 H 0.385081 12 H 0.703852 13 C -1.973023 14 H 0.274415 15 H 0.447642 16 H 0.810784 17 H 0.518775 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.522611 2 C 0.944611 3 C 0.074172 6 C 0.893504 7 O -0.322173 9 C -0.627321 13 C -0.440183 Electronic spatial extent (au): = 942.6130 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1307 Y= -4.6675 Z= 1.1126 Tot= 4.9297 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0926 YY= -49.7389 ZZ= -43.1085 XY= -1.0651 XZ= 1.8358 YZ= 1.7577 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8874 YY= -3.7589 ZZ= 2.8715 XY= -1.0651 XZ= 1.8358 YZ= 1.7577 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.3293 YYY= -52.3167 ZZZ= 12.8302 XYY= -2.9554 XXY= -30.3800 XXZ= 9.6768 XZZ= -4.8805 YZZ= -15.6042 YYZ= 6.4754 XYZ= 3.0825 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -799.4261 YYYY= -288.2484 ZZZZ= -113.5046 XXXY= -12.5776 XXXZ= 7.4027 YYYX= -2.7142 YYYZ= 20.7881 ZZZX= 6.2493 ZZZY= 19.6508 XXYY= -213.3548 XXZZ= -156.6008 YYZZ= -73.0114 XXYZ= 14.0245 YYXZ= 4.8461 ZZXY= -3.0776 N-N= 3.183003290572D+02 E-N=-1.447064051670D+03 KE= 3.453227855573D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.710 1.436 84.710 0.498 -4.358 74.108 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000024217 -0.000003094 0.000117488 2 6 -0.000019587 0.000003545 0.000064364 3 6 -0.000005700 -0.000002276 0.000047689 4 1 0.000036593 -0.000096620 0.000056688 5 1 0.000002085 0.000014477 0.000141859 6 6 -0.000015237 0.000069354 -0.000009477 7 8 -0.000028866 -0.000012062 -0.000153712 8 1 -0.000034105 0.000024753 -0.000140748 9 6 -0.000017140 0.000007071 0.000032534 10 1 0.000013762 -0.000104429 0.000055625 11 1 0.000003870 0.000076786 0.000149117 12 1 -0.000013252 0.000063097 -0.000031138 13 6 0.000100292 -0.000259253 0.000214658 14 1 0.000065548 -0.000463336 -0.000567985 15 1 0.000255849 0.000527284 -0.000230266 16 1 -0.000277538 -0.000027426 0.000282190 17 1 -0.000042356 0.000182128 -0.000028885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000567985 RMS 0.000166293 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 40 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09963 NET REACTION COORDINATE UP TO THIS POINT = 3.99157 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.613842 1.510015 -0.623022 2 6 0 1.421108 0.350321 -0.315685 3 6 0 0.094068 -0.302242 -0.621487 4 1 0 -0.156220 -0.118757 -1.668208 5 1 0 0.136333 -1.375532 -0.444005 6 6 0 -1.005917 0.320616 0.252270 7 8 0 -1.179892 1.693586 -0.053253 8 1 0 -0.311801 2.081975 -0.221063 9 6 0 -2.334669 -0.372133 0.033540 10 1 0 -2.626343 -0.290972 -1.014084 11 1 0 -2.268323 -1.425775 0.301729 12 1 0 -3.104122 0.096025 0.645881 13 6 0 2.436710 -0.443496 0.450522 14 1 0 2.051252 -0.592031 1.463550 15 1 0 2.564108 -1.432355 0.011049 16 1 0 3.383873 0.085715 0.497243 17 1 0 -0.714007 0.215039 1.305022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215111 0.000000 3 C 2.365162 1.510096 0.000000 4 H 2.622676 2.130098 1.091758 0.000000 5 H 3.246762 2.155385 1.088686 1.778692 0.000000 6 C 3.007315 2.492771 1.536676 2.145523 2.160197 7 O 2.857147 2.939122 2.434994 2.634497 3.362235 8 H 2.048612 2.451643 2.451440 2.638494 3.493548 9 C 4.423155 3.840542 2.516488 2.775930 2.709374 10 H 4.623381 4.157027 2.748617 2.561063 3.022190 11 H 4.954315 4.140969 2.774085 3.170163 2.518137 12 H 5.086125 4.633248 3.463129 3.753834 3.722080 13 C 2.376091 1.499554 2.580140 3.364187 2.638295 14 H 2.993945 2.109688 2.874357 3.860677 2.814170 15 H 3.156357 2.142693 2.788970 3.456245 2.470708 16 H 2.533107 2.140867 3.496410 4.154906 3.683437 17 H 3.288343 2.683973 2.152209 3.043459 2.512387 6 7 8 9 10 6 C 0.000000 7 O 1.417271 0.000000 8 H 1.951467 0.965706 0.000000 9 C 1.514373 2.368172 3.190527 0.000000 10 H 2.145570 2.637022 3.408351 1.090494 0.000000 11 H 2.155458 3.322817 4.050383 1.089261 1.774069 12 H 2.146587 2.596854 3.534493 1.089124 1.770176 13 C 3.531975 4.230924 3.792537 4.790096 5.272839 14 H 3.412683 4.238517 3.946169 4.618396 5.301810 15 H 3.984492 4.877825 4.547004 5.012244 5.412433 16 H 4.402891 4.869933 4.261341 5.755551 6.208760 17 H 1.097563 2.061082 2.444617 2.141957 3.048167 11 12 13 14 15 11 H 0.000000 12 H 1.769993 0.000000 13 C 4.808778 5.570463 0.000000 14 H 4.550130 5.264967 1.094014 0.000000 15 H 4.841171 5.904896 1.089591 1.754686 0.000000 16 H 5.854072 6.489706 1.085986 1.780160 1.792466 17 H 2.472805 2.482192 3.330294 2.884987 3.890285 16 17 16 H 0.000000 17 H 4.178739 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8016054 1.6822566 1.3820144 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.3055916893 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.613842 1.510015 -0.623022 2 C 2 1.9255 1.100 1.421108 0.350321 -0.315685 3 C 3 1.9255 1.100 0.094068 -0.302242 -0.621487 4 H 4 1.4430 1.100 -0.156220 -0.118757 -1.668208 5 H 5 1.4430 1.100 0.136333 -1.375532 -0.444005 6 C 6 1.9255 1.100 -1.005917 0.320616 0.252270 7 O 7 1.7500 1.100 -1.179892 1.693586 -0.053253 8 H 8 1.4430 1.100 -0.311801 2.081975 -0.221063 9 C 9 1.9255 1.100 -2.334669 -0.372133 0.033540 10 H 10 1.4430 1.100 -2.626343 -0.290972 -1.014084 11 H 11 1.4430 1.100 -2.268323 -1.425775 0.301729 12 H 12 1.4430 1.100 -3.104122 0.096025 0.645881 13 C 13 1.9255 1.100 2.436710 -0.443496 0.450522 14 H 14 1.4430 1.100 2.051252 -0.592031 1.463550 15 H 15 1.4430 1.100 2.564108 -1.432355 0.011049 16 H 16 1.4430 1.100 3.383873 0.085715 0.497243 17 H 17 1.4430 1.100 -0.714007 0.215039 1.305022 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.43D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001112 0.001322 0.000772 Rot= 1.000000 0.000339 0.000334 -0.000013 Ang= 0.05 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5219283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1316. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 1102 779. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1316. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1222 677. Error on total polarization charges = 0.01156 SCF Done: E(RM062X) = -346.997503589 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.88663004D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63430 -19.62371 -10.64368 -10.59988 -10.54614 Alpha occ. eigenvalues -- -10.54284 -10.52693 -1.18773 -1.14746 -0.89976 Alpha occ. eigenvalues -- -0.85095 -0.80089 -0.68805 -0.63243 -0.60053 Alpha occ. eigenvalues -- -0.55936 -0.55714 -0.52799 -0.50275 -0.48901 Alpha occ. eigenvalues -- -0.46282 -0.45504 -0.45208 -0.44124 -0.42699 Alpha occ. eigenvalues -- -0.40785 -0.35324 -0.33456 Alpha virt. eigenvalues -- 0.00600 0.01324 0.03221 0.03622 0.03737 Alpha virt. eigenvalues -- 0.05800 0.06333 0.07025 0.07508 0.08334 Alpha virt. eigenvalues -- 0.09345 0.10325 0.10708 0.12417 0.12571 Alpha virt. eigenvalues -- 0.13718 0.14111 0.14730 0.15369 0.16417 Alpha virt. eigenvalues -- 0.17649 0.18179 0.18545 0.19725 0.19836 Alpha virt. eigenvalues -- 0.21252 0.21777 0.21989 0.23743 0.24011 Alpha virt. eigenvalues -- 0.24982 0.25249 0.25747 0.25912 0.26834 Alpha virt. eigenvalues -- 0.27216 0.27535 0.27831 0.28420 0.28903 Alpha virt. eigenvalues -- 0.29182 0.30370 0.30532 0.31065 0.31692 Alpha virt. eigenvalues -- 0.31904 0.32258 0.32768 0.33017 0.34002 Alpha virt. eigenvalues -- 0.34477 0.34881 0.36009 0.36946 0.37464 Alpha virt. eigenvalues -- 0.37742 0.38542 0.38886 0.39833 0.40289 Alpha virt. eigenvalues -- 0.41018 0.41575 0.42229 0.42525 0.42716 Alpha virt. eigenvalues -- 0.43615 0.44164 0.44693 0.45190 0.45899 Alpha virt. eigenvalues -- 0.46792 0.46991 0.47545 0.48381 0.49367 Alpha virt. eigenvalues -- 0.50288 0.50738 0.51426 0.52132 0.53144 Alpha virt. eigenvalues -- 0.53832 0.54001 0.55198 0.56615 0.57359 Alpha virt. eigenvalues -- 0.58183 0.59216 0.59871 0.60650 0.60974 Alpha virt. eigenvalues -- 0.62091 0.62729 0.63918 0.65219 0.65538 Alpha virt. eigenvalues -- 0.67995 0.68204 0.68653 0.69148 0.70026 Alpha virt. eigenvalues -- 0.70282 0.71163 0.71538 0.71974 0.73642 Alpha virt. eigenvalues -- 0.73913 0.74856 0.75000 0.75728 0.76832 Alpha virt. eigenvalues -- 0.77737 0.78014 0.79200 0.79999 0.80184 Alpha virt. eigenvalues -- 0.80734 0.81888 0.83016 0.83750 0.84570 Alpha virt. eigenvalues -- 0.87915 0.89545 0.90580 0.91413 0.93275 Alpha virt. eigenvalues -- 0.95615 0.95816 0.96700 0.98160 0.99062 Alpha virt. eigenvalues -- 1.00837 1.02583 1.04053 1.05907 1.06809 Alpha virt. eigenvalues -- 1.08969 1.09789 1.12327 1.13368 1.14661 Alpha virt. eigenvalues -- 1.15686 1.17005 1.18873 1.20673 1.22042 Alpha virt. eigenvalues -- 1.23122 1.24673 1.24794 1.26699 1.27188 Alpha virt. eigenvalues -- 1.28513 1.29221 1.30745 1.31738 1.33681 Alpha virt. eigenvalues -- 1.35295 1.36158 1.37003 1.38246 1.39645 Alpha virt. eigenvalues -- 1.40449 1.40676 1.44736 1.45827 1.46244 Alpha virt. eigenvalues -- 1.48443 1.50313 1.51438 1.52577 1.54729 Alpha virt. eigenvalues -- 1.56785 1.59684 1.61447 1.62581 1.63230 Alpha virt. eigenvalues -- 1.64647 1.65419 1.66987 1.67483 1.68171 Alpha virt. eigenvalues -- 1.69419 1.70758 1.72641 1.75072 1.75710 Alpha virt. eigenvalues -- 1.78051 1.79492 1.85128 1.86896 1.90125 Alpha virt. eigenvalues -- 1.90717 1.92620 1.95114 1.96912 2.02210 Alpha virt. eigenvalues -- 2.02834 2.04583 2.09836 2.11387 2.13524 Alpha virt. eigenvalues -- 2.14656 2.17791 2.21056 2.23442 2.24626 Alpha virt. eigenvalues -- 2.27903 2.30602 2.34772 2.35576 2.38656 Alpha virt. eigenvalues -- 2.40963 2.46518 2.49421 2.56484 2.56670 Alpha virt. eigenvalues -- 2.61326 2.64932 2.68226 2.71935 2.73433 Alpha virt. eigenvalues -- 2.75899 2.76973 2.79648 2.81901 2.83274 Alpha virt. eigenvalues -- 2.84077 2.86325 2.88530 2.89597 2.91432 Alpha virt. eigenvalues -- 2.92824 2.94781 2.95515 2.97136 2.97405 Alpha virt. eigenvalues -- 3.00780 3.02956 3.04423 3.06103 3.07613 Alpha virt. eigenvalues -- 3.08945 3.09686 3.11370 3.12628 3.14329 Alpha virt. eigenvalues -- 3.15528 3.16526 3.17196 3.21092 3.21558 Alpha virt. eigenvalues -- 3.22539 3.24631 3.26007 3.26155 3.27494 Alpha virt. eigenvalues -- 3.29364 3.32716 3.34671 3.36028 3.38247 Alpha virt. eigenvalues -- 3.38628 3.38913 3.41179 3.41607 3.42644 Alpha virt. eigenvalues -- 3.45010 3.46954 3.48608 3.49105 3.50228 Alpha virt. eigenvalues -- 3.52163 3.53607 3.54754 3.55441 3.57501 Alpha virt. eigenvalues -- 3.59076 3.60170 3.61452 3.62059 3.64653 Alpha virt. eigenvalues -- 3.65593 3.69469 3.72255 3.73178 3.74985 Alpha virt. eigenvalues -- 3.76745 3.79990 3.82353 3.84209 3.86224 Alpha virt. eigenvalues -- 3.86760 3.89867 3.91620 3.93409 3.95027 Alpha virt. eigenvalues -- 3.96865 3.98381 3.98875 4.00867 4.02404 Alpha virt. eigenvalues -- 4.02831 4.05583 4.06779 4.07870 4.08786 Alpha virt. eigenvalues -- 4.08930 4.11174 4.12002 4.12403 4.14441 Alpha virt. eigenvalues -- 4.16196 4.18553 4.19529 4.21086 4.23470 Alpha virt. eigenvalues -- 4.24574 4.25257 4.27629 4.30817 4.31877 Alpha virt. eigenvalues -- 4.34205 4.34579 4.38797 4.40708 4.43228 Alpha virt. eigenvalues -- 4.44281 4.45929 4.48637 4.51815 4.53538 Alpha virt. eigenvalues -- 4.57525 4.60093 4.63669 4.67182 4.67880 Alpha virt. eigenvalues -- 4.69831 4.72345 4.74247 4.75904 4.77537 Alpha virt. eigenvalues -- 4.79246 4.82270 4.85500 4.86810 4.90349 Alpha virt. eigenvalues -- 4.92314 5.00055 5.03215 5.03774 5.07484 Alpha virt. eigenvalues -- 5.08731 5.12221 5.13159 5.15771 5.18742 Alpha virt. eigenvalues -- 5.20929 5.24412 5.25631 5.27220 5.29565 Alpha virt. eigenvalues -- 5.31915 5.33382 5.34534 5.35578 5.37584 Alpha virt. eigenvalues -- 5.40487 5.40728 5.42916 5.47970 5.49716 Alpha virt. eigenvalues -- 5.53735 5.60298 5.61026 5.63574 5.65632 Alpha virt. eigenvalues -- 5.66434 5.67529 5.70989 5.73375 5.74877 Alpha virt. eigenvalues -- 5.78683 5.82333 6.00267 6.19784 6.21291 Alpha virt. eigenvalues -- 6.41423 6.52124 6.57570 6.60399 6.68090 Alpha virt. eigenvalues -- 6.72269 6.77232 6.91038 6.92452 6.97118 Alpha virt. eigenvalues -- 7.14388 7.21713 7.27904 7.43970 7.63406 Alpha virt. eigenvalues -- 23.35930 23.43681 23.64576 23.87396 23.91781 Alpha virt. eigenvalues -- 44.52637 44.62856 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.787576 -0.130896 -0.016599 -0.003104 -0.007941 0.060690 2 C -0.130896 5.791391 -0.275047 -0.017571 0.027470 0.155628 3 C -0.016599 -0.275047 7.006946 0.279419 0.347532 -0.297630 4 H -0.003104 -0.017571 0.279419 0.405405 -0.019579 -0.049401 5 H -0.007941 0.027470 0.347532 -0.019579 0.410155 0.008774 6 C 0.060690 0.155628 -0.297630 -0.049401 0.008774 5.775130 7 O -0.000316 0.012214 -0.046621 0.010774 -0.006391 -0.163324 8 H -0.024334 0.012519 0.003826 0.022292 -0.002463 -0.028704 9 C 0.005380 -0.030498 0.060077 -0.045675 -0.011595 -0.146997 10 H 0.000208 -0.000616 -0.016047 0.004901 -0.009661 -0.044001 11 H -0.000507 0.007557 -0.025043 -0.012403 0.001258 -0.026456 12 H 0.000165 -0.001735 0.003877 0.000250 -0.000329 -0.033379 13 C 0.052581 -0.306026 -0.208224 0.036437 -0.075281 -0.017166 14 H -0.000491 -0.044119 0.014837 -0.002154 0.000750 -0.016541 15 H -0.008697 -0.024114 -0.002771 -0.003518 -0.006423 -0.000767 16 H -0.022396 -0.011570 0.001300 0.000294 0.000747 -0.000215 17 H -0.005214 0.025001 -0.087305 0.007058 -0.005561 0.356407 7 8 9 10 11 12 1 O -0.000316 -0.024334 0.005380 0.000208 -0.000507 0.000165 2 C 0.012214 0.012519 -0.030498 -0.000616 0.007557 -0.001735 3 C -0.046621 0.003826 0.060077 -0.016047 -0.025043 0.003877 4 H 0.010774 0.022292 -0.045675 0.004901 -0.012403 0.000250 5 H -0.006391 -0.002463 -0.011595 -0.009661 0.001258 -0.000329 6 C -0.163324 -0.028704 -0.146997 -0.044001 -0.026456 -0.033379 7 O 8.758137 0.165157 0.044038 -0.002562 -0.004766 -0.008784 8 H 0.165157 0.518538 -0.025989 -0.002570 -0.000575 0.003780 9 C 0.044038 -0.025989 6.315474 0.408420 0.404823 0.403740 10 H -0.002562 -0.002570 0.408420 0.316445 0.022041 0.024517 11 H -0.004766 -0.000575 0.404823 0.022041 0.320455 0.019055 12 H -0.008784 0.003780 0.403740 0.024517 0.019055 0.301050 13 C -0.006359 0.011445 -0.006936 0.000648 -0.000093 0.000133 14 H 0.000957 -0.001193 -0.000355 0.000066 0.000202 -0.000080 15 H 0.000254 -0.000600 0.000232 0.000035 0.000007 0.000010 16 H -0.000344 0.000193 -0.000014 0.000005 0.000001 -0.000007 17 H -0.109519 0.029009 -0.055410 -0.003006 -0.002779 -0.004695 13 14 15 16 17 1 O 0.052581 -0.000491 -0.008697 -0.022396 -0.005214 2 C -0.306026 -0.044119 -0.024114 -0.011570 0.025001 3 C -0.208224 0.014837 -0.002771 0.001300 -0.087305 4 H 0.036437 -0.002154 -0.003518 0.000294 0.007058 5 H -0.075281 0.000750 -0.006423 0.000747 -0.005561 6 C -0.017166 -0.016541 -0.000767 -0.000215 0.356407 7 O -0.006359 0.000957 0.000254 -0.000344 -0.109519 8 H 0.011445 -0.001193 -0.000600 0.000193 0.029009 9 C -0.006936 -0.000355 0.000232 -0.000014 -0.055410 10 H 0.000648 0.000066 0.000035 0.000005 -0.003006 11 H -0.000093 0.000202 0.000007 0.000001 -0.002779 12 H 0.000133 -0.000080 0.000010 -0.000007 -0.004695 13 C 6.390058 0.381740 0.404825 0.385177 0.004535 14 H 0.381740 0.365422 0.007570 0.017027 -0.001252 15 H 0.404825 0.007570 0.343002 0.020252 -0.000825 16 H 0.385177 0.017027 0.020252 0.321602 0.000128 17 H 0.004535 -0.001252 -0.000825 0.000128 0.476985 Mulliken charges: 1 1 O -0.686104 2 C 0.810411 3 C -0.742528 4 H 0.386576 5 H 0.348538 6 C 0.467951 7 O -0.642545 8 H 0.319670 9 C -1.318716 10 H 0.301178 11 H 0.297224 12 H 0.292435 13 C -1.047493 14 H 0.277613 15 H 0.271528 16 H 0.287820 17 H 0.376443 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.686104 2 C 0.810411 3 C -0.007414 6 C 0.844394 7 O -0.322875 9 C -0.427879 13 C -0.210533 Electronic spatial extent (au): = 942.9443 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1425 Y= -4.6738 Z= 1.1103 Tot= 4.9378 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0850 YY= -49.7485 ZZ= -43.0931 XY= -1.0701 XZ= 1.7734 YZ= 1.7553 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8905 YY= -3.7730 ZZ= 2.8825 XY= -1.0701 XZ= 1.7734 YZ= 1.7553 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.1841 YYY= -52.3900 ZZZ= 12.7394 XYY= -2.8883 XXY= -30.4521 XXZ= 9.6575 XZZ= -4.8204 YZZ= -15.6347 YYZ= 6.4638 XYZ= 3.0065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -800.0397 YYYY= -289.0187 ZZZZ= -112.9301 XXXY= -12.2192 XXXZ= 7.1549 YYYX= -2.2777 YYYZ= 20.8577 ZZZX= 5.9189 ZZZY= 19.7497 XXYY= -213.4747 XXZZ= -156.5287 YYZZ= -72.8239 XXYZ= 14.2089 YYXZ= 4.5912 ZZXY= -2.9383 N-N= 3.183055916893D+02 E-N=-1.447077355388D+03 KE= 3.453243986371D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.695 1.400 84.758 0.512 -4.330 74.055 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000029902 0.000019838 0.000119923 2 6 -0.000010963 0.000006301 0.000064171 3 6 -0.000000434 -0.000005142 0.000056467 4 1 0.000037333 -0.000089719 0.000049426 5 1 0.000003295 0.000010045 0.000139481 6 6 -0.000020281 0.000061493 -0.000013395 7 8 -0.000035600 0.000005897 -0.000153067 8 1 -0.000034193 0.000022954 -0.000134917 9 6 -0.000012167 0.000011108 0.000033340 10 1 0.000009462 -0.000100931 0.000036532 11 1 0.000002954 0.000057758 0.000145811 12 1 -0.000019625 0.000064055 -0.000029133 13 6 0.000071249 -0.000163580 0.000081621 14 1 0.000003524 -0.000439166 -0.000359198 15 1 0.000248989 0.000333908 -0.000281621 16 1 -0.000173157 0.000033966 0.000259263 17 1 -0.000040485 0.000171214 -0.000014707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439166 RMS 0.000132049 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 40 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09965 NET REACTION COORDINATE UP TO THIS POINT = 4.09122 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.611658 1.512048 -0.615296 2 6 0 1.420859 0.351050 -0.311685 3 6 0 0.094292 -0.302681 -0.617425 4 1 0 -0.153822 -0.124202 -1.665580 5 1 0 0.136572 -1.375230 -0.435190 6 6 0 -1.007391 0.324207 0.251208 7 8 0 -1.182447 1.695089 -0.063084 8 1 0 -0.313979 2.083399 -0.229417 9 6 0 -2.335207 -0.371260 0.035698 10 1 0 -2.625954 -0.297313 -1.012741 11 1 0 -2.268132 -1.423055 0.310951 12 1 0 -3.105679 0.100245 0.644204 13 6 0 2.438811 -0.445663 0.448042 14 1 0 2.046488 -0.620769 1.454444 15 1 0 2.580278 -1.423920 -0.011689 16 1 0 3.380040 0.092499 0.512620 17 1 0 -0.716388 0.225556 1.304940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215114 0.000000 3 C 2.365512 1.510172 0.000000 4 H 2.626277 2.130379 1.091808 0.000000 5 H 3.247259 2.155154 1.088741 1.778555 0.000000 6 C 3.003534 2.492783 1.536626 2.145630 2.160527 7 O 2.854026 2.940313 2.434839 2.633606 3.362310 8 H 2.045342 2.453052 2.451655 2.638507 3.493916 9 C 4.421356 3.840630 2.516692 2.777378 2.709130 10 H 4.624836 4.157951 2.748826 2.562734 3.021096 11 H 4.952326 4.140504 2.774557 3.172381 2.518256 12 H 5.082598 4.633161 3.463218 3.754856 3.722138 13 C 2.376447 1.499387 2.579230 3.360428 2.635241 14 H 3.003633 2.110701 2.864418 3.850000 2.790647 15 H 3.149996 2.141207 2.793603 3.449627 2.480609 16 H 2.532684 2.141195 3.497042 4.156885 3.684108 17 H 3.280574 2.682732 2.152143 3.043485 2.513584 6 7 8 9 10 6 C 0.000000 7 O 1.417301 0.000000 8 H 1.951045 0.965758 0.000000 9 C 1.514337 2.368209 3.190768 0.000000 10 H 2.145601 2.637277 3.409783 1.090516 0.000000 11 H 2.155449 3.322865 4.050423 1.089283 1.774117 12 H 2.146490 2.596653 3.534078 1.089139 1.770214 13 C 3.536630 4.237638 3.799073 4.792370 5.273304 14 H 3.415690 4.253482 3.964810 4.612413 5.293708 15 H 3.999554 4.887633 4.552517 5.027160 5.419982 16 H 4.401315 4.869909 4.261464 5.753832 6.208917 17 H 1.097617 2.061123 2.442900 2.141901 3.048192 11 12 13 14 15 11 H 0.000000 12 H 1.770025 0.000000 13 C 4.809303 5.574753 0.000000 14 H 4.535106 5.265091 1.094269 0.000000 15 H 4.859133 5.923123 1.090116 1.754859 0.000000 16 H 5.851446 6.487059 1.086140 1.781613 1.792776 17 H 2.472618 2.482134 3.337677 2.893459 3.914370 16 17 16 H 0.000000 17 H 4.174470 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8050382 1.6826229 1.3803881 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.2978377188 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.611658 1.512048 -0.615296 2 C 2 1.9255 1.100 1.420859 0.351050 -0.311685 3 C 3 1.9255 1.100 0.094292 -0.302681 -0.617425 4 H 4 1.4430 1.100 -0.153822 -0.124202 -1.665580 5 H 5 1.4430 1.100 0.136572 -1.375230 -0.435190 6 C 6 1.9255 1.100 -1.007391 0.324207 0.251208 7 O 7 1.7500 1.100 -1.182447 1.695089 -0.063084 8 H 8 1.4430 1.100 -0.313979 2.083399 -0.229417 9 C 9 1.9255 1.100 -2.335207 -0.371260 0.035698 10 H 10 1.4430 1.100 -2.625954 -0.297313 -1.012741 11 H 11 1.4430 1.100 -2.268132 -1.423055 0.310951 12 H 12 1.4430 1.100 -3.105679 0.100245 0.644204 13 C 13 1.9255 1.100 2.438811 -0.445663 0.448042 14 H 14 1.4430 1.100 2.046488 -0.620769 1.454444 15 H 15 1.4430 1.100 2.580278 -1.423920 -0.011689 16 H 16 1.4430 1.100 3.380040 0.092499 0.512620 17 H 17 1.4430 1.100 -0.716388 0.225556 1.304940 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.44D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001205 0.001367 0.000862 Rot= 1.000000 0.000282 0.000368 -0.000034 Ang= 0.05 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5219283. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1294. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1294 870. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1294. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 721 483. Error on total polarization charges = 0.01154 SCF Done: E(RM062X) = -346.997585899 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.90253200D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63437 -19.62358 -10.64371 -10.59981 -10.54615 Alpha occ. eigenvalues -- -10.54297 -10.52691 -1.18778 -1.14734 -0.89977 Alpha occ. eigenvalues -- -0.85099 -0.80083 -0.68794 -0.63244 -0.60053 Alpha occ. eigenvalues -- -0.55927 -0.55711 -0.52795 -0.50282 -0.48904 Alpha occ. eigenvalues -- -0.46272 -0.45507 -0.45204 -0.44116 -0.42703 Alpha occ. eigenvalues -- -0.40792 -0.35316 -0.33455 Alpha virt. eigenvalues -- 0.00614 0.01324 0.03219 0.03617 0.03744 Alpha virt. eigenvalues -- 0.05807 0.06328 0.07027 0.07496 0.08328 Alpha virt. eigenvalues -- 0.09333 0.10313 0.10726 0.12395 0.12554 Alpha virt. eigenvalues -- 0.13732 0.14076 0.14735 0.15357 0.16424 Alpha virt. eigenvalues -- 0.17657 0.18192 0.18529 0.19781 0.19816 Alpha virt. eigenvalues -- 0.21261 0.21756 0.21997 0.23724 0.24013 Alpha virt. eigenvalues -- 0.24959 0.25254 0.25792 0.25934 0.26822 Alpha virt. eigenvalues -- 0.27198 0.27500 0.27818 0.28380 0.28931 Alpha virt. eigenvalues -- 0.29176 0.30397 0.30508 0.31042 0.31665 Alpha virt. eigenvalues -- 0.31870 0.32288 0.32757 0.33086 0.33950 Alpha virt. eigenvalues -- 0.34453 0.34897 0.36016 0.36944 0.37455 Alpha virt. eigenvalues -- 0.37785 0.38535 0.38879 0.39819 0.40285 Alpha virt. eigenvalues -- 0.41000 0.41570 0.42211 0.42591 0.42705 Alpha virt. eigenvalues -- 0.43675 0.44176 0.44707 0.45180 0.45885 Alpha virt. eigenvalues -- 0.46833 0.47025 0.47541 0.48312 0.49246 Alpha virt. eigenvalues -- 0.50259 0.50763 0.51428 0.52014 0.53125 Alpha virt. eigenvalues -- 0.53755 0.54020 0.55225 0.56627 0.57479 Alpha virt. eigenvalues -- 0.58149 0.59239 0.59813 0.60616 0.61086 Alpha virt. eigenvalues -- 0.62137 0.62673 0.63883 0.65253 0.65547 Alpha virt. eigenvalues -- 0.68000 0.68179 0.68647 0.69231 0.70001 Alpha virt. eigenvalues -- 0.70279 0.71189 0.71524 0.71884 0.73634 Alpha virt. eigenvalues -- 0.73902 0.74895 0.74985 0.75713 0.76861 Alpha virt. eigenvalues -- 0.77666 0.78002 0.79101 0.79900 0.80227 Alpha virt. eigenvalues -- 0.80727 0.81913 0.83001 0.83733 0.84727 Alpha virt. eigenvalues -- 0.88006 0.89463 0.90688 0.91395 0.93450 Alpha virt. eigenvalues -- 0.95658 0.95790 0.96806 0.98230 0.99071 Alpha virt. eigenvalues -- 1.00743 1.02473 1.03965 1.05845 1.06803 Alpha virt. eigenvalues -- 1.08958 1.09747 1.12314 1.13459 1.14769 Alpha virt. eigenvalues -- 1.15693 1.17049 1.18790 1.20712 1.21945 Alpha virt. eigenvalues -- 1.23206 1.24641 1.24766 1.26736 1.27212 Alpha virt. eigenvalues -- 1.28611 1.29007 1.30681 1.31571 1.33685 Alpha virt. eigenvalues -- 1.35339 1.36117 1.36955 1.38255 1.39726 Alpha virt. eigenvalues -- 1.40534 1.40735 1.44761 1.45812 1.46136 Alpha virt. eigenvalues -- 1.48278 1.50287 1.51502 1.52584 1.54869 Alpha virt. eigenvalues -- 1.56777 1.59636 1.61365 1.62740 1.63174 Alpha virt. eigenvalues -- 1.64786 1.65359 1.67067 1.67527 1.68221 Alpha virt. eigenvalues -- 1.69386 1.70666 1.72558 1.75170 1.75638 Alpha virt. eigenvalues -- 1.78017 1.79475 1.85175 1.86894 1.90164 Alpha virt. eigenvalues -- 1.90751 1.92658 1.95041 1.96915 2.02291 Alpha virt. eigenvalues -- 2.02966 2.04594 2.09882 2.11508 2.13631 Alpha virt. eigenvalues -- 2.14581 2.17909 2.21074 2.23366 2.24581 Alpha virt. eigenvalues -- 2.28010 2.30620 2.34690 2.35402 2.38406 Alpha virt. eigenvalues -- 2.41073 2.46415 2.49453 2.56513 2.56808 Alpha virt. eigenvalues -- 2.61435 2.64894 2.68277 2.71994 2.73432 Alpha virt. eigenvalues -- 2.75846 2.77175 2.79673 2.81713 2.83242 Alpha virt. eigenvalues -- 2.84176 2.86540 2.88596 2.89523 2.91476 Alpha virt. eigenvalues -- 2.92744 2.94773 2.95482 2.97130 2.97294 Alpha virt. eigenvalues -- 3.00930 3.02833 3.04413 3.06184 3.07675 Alpha virt. eigenvalues -- 3.08929 3.09701 3.11283 3.12684 3.14300 Alpha virt. eigenvalues -- 3.15519 3.16471 3.17203 3.21073 3.21652 Alpha virt. eigenvalues -- 3.22573 3.24642 3.26087 3.26196 3.27521 Alpha virt. eigenvalues -- 3.29324 3.32668 3.34630 3.36010 3.38212 Alpha virt. eigenvalues -- 3.38602 3.38923 3.41228 3.41488 3.42514 Alpha virt. eigenvalues -- 3.45047 3.46996 3.48587 3.49107 3.50287 Alpha virt. eigenvalues -- 3.52350 3.53629 3.54748 3.55372 3.57452 Alpha virt. eigenvalues -- 3.59030 3.60138 3.61474 3.61981 3.64467 Alpha virt. eigenvalues -- 3.65698 3.69590 3.72148 3.73114 3.74985 Alpha virt. eigenvalues -- 3.76700 3.79985 3.82438 3.84120 3.86331 Alpha virt. eigenvalues -- 3.86746 3.89791 3.91574 3.93373 3.95049 Alpha virt. eigenvalues -- 3.96977 3.98427 3.98742 4.00924 4.02357 Alpha virt. eigenvalues -- 4.02803 4.05621 4.06669 4.08137 4.08755 Alpha virt. eigenvalues -- 4.09044 4.11025 4.11907 4.12414 4.14421 Alpha virt. eigenvalues -- 4.16150 4.18448 4.19471 4.21024 4.23488 Alpha virt. eigenvalues -- 4.24468 4.25260 4.27654 4.30762 4.31820 Alpha virt. eigenvalues -- 4.34296 4.34480 4.38654 4.40773 4.43492 Alpha virt. eigenvalues -- 4.44149 4.46030 4.48702 4.52092 4.53588 Alpha virt. eigenvalues -- 4.57582 4.60150 4.63599 4.67171 4.67888 Alpha virt. eigenvalues -- 4.69802 4.72359 4.74139 4.75984 4.77549 Alpha virt. eigenvalues -- 4.79230 4.82258 4.85550 4.86859 4.90308 Alpha virt. eigenvalues -- 4.92279 5.00052 5.03238 5.03928 5.07456 Alpha virt. eigenvalues -- 5.08632 5.12155 5.13143 5.15754 5.18633 Alpha virt. eigenvalues -- 5.20976 5.24411 5.25606 5.27187 5.29616 Alpha virt. eigenvalues -- 5.31956 5.33417 5.34424 5.35567 5.37601 Alpha virt. eigenvalues -- 5.40523 5.40708 5.42885 5.48006 5.49734 Alpha virt. eigenvalues -- 5.53828 5.60128 5.61001 5.63551 5.65683 Alpha virt. eigenvalues -- 5.66489 5.67527 5.70970 5.73354 5.74793 Alpha virt. eigenvalues -- 5.78614 5.82388 6.00254 6.19773 6.21312 Alpha virt. eigenvalues -- 6.41442 6.52112 6.57611 6.60323 6.68062 Alpha virt. eigenvalues -- 6.72275 6.77379 6.90963 6.92439 6.97122 Alpha virt. eigenvalues -- 7.14427 7.21792 7.27903 7.43977 7.63437 Alpha virt. eigenvalues -- 23.36098 23.43739 23.64315 23.87533 23.91786 Alpha virt. eigenvalues -- 44.52582 44.62818 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.788976 -0.127607 -0.018604 -0.003373 -0.008113 0.060846 2 C -0.127607 5.784934 -0.267291 -0.017991 0.026419 0.158398 3 C -0.018604 -0.267291 7.011923 0.281404 0.348969 -0.303720 4 H -0.003373 -0.017991 0.281404 0.404242 -0.019456 -0.049731 5 H -0.008113 0.026419 0.348969 -0.019456 0.407096 0.009212 6 C 0.060846 0.158398 -0.303720 -0.049731 0.009212 5.779148 7 O -0.000257 0.012283 -0.047316 0.010965 -0.006210 -0.163376 8 H -0.025792 0.013089 0.003624 0.022465 -0.002716 -0.029245 9 C 0.005340 -0.029896 0.058548 -0.045353 -0.011143 -0.146379 10 H 0.000230 -0.000656 -0.015895 0.004875 -0.009633 -0.044020 11 H -0.000505 0.007610 -0.025184 -0.012336 0.001228 -0.026193 12 H 0.000161 -0.001778 0.004141 0.000212 -0.000315 -0.033854 13 C 0.053385 -0.314895 -0.209128 0.035890 -0.076019 -0.019694 14 H -0.000052 -0.044998 0.014356 -0.002254 0.000813 -0.016016 15 H -0.008763 -0.023425 -0.003346 -0.003625 -0.005878 -0.000856 16 H -0.023211 -0.010552 0.001565 0.000300 0.000842 -0.000249 17 H -0.005518 0.023777 -0.086208 0.006858 -0.005555 0.357060 7 8 9 10 11 12 1 O -0.000257 -0.025792 0.005340 0.000230 -0.000505 0.000161 2 C 0.012283 0.013089 -0.029896 -0.000656 0.007610 -0.001778 3 C -0.047316 0.003624 0.058548 -0.015895 -0.025184 0.004141 4 H 0.010965 0.022465 -0.045353 0.004875 -0.012336 0.000212 5 H -0.006210 -0.002716 -0.011143 -0.009633 0.001228 -0.000315 6 C -0.163376 -0.029245 -0.146379 -0.044020 -0.026193 -0.033854 7 O 8.757533 0.165028 0.043347 -0.002709 -0.004736 -0.008762 8 H 0.165028 0.519581 -0.025884 -0.002529 -0.000586 0.003769 9 C 0.043347 -0.025884 6.315170 0.408329 0.404801 0.403845 10 H -0.002709 -0.002529 0.408329 0.316459 0.021991 0.024609 11 H -0.004736 -0.000586 0.404801 0.021991 0.320378 0.019042 12 H -0.008762 0.003769 0.403845 0.024609 0.019042 0.300996 13 C -0.005958 0.011578 -0.006891 0.000665 -0.000114 0.000145 14 H 0.000846 -0.001164 -0.000354 0.000064 0.000212 -0.000078 15 H 0.000250 -0.000617 0.000215 0.000031 0.000011 0.000009 16 H -0.000312 0.000202 -0.000017 0.000006 0.000001 -0.000008 17 H -0.108069 0.028907 -0.054207 -0.002909 -0.002845 -0.004770 13 14 15 16 17 1 O 0.053385 -0.000052 -0.008763 -0.023211 -0.005518 2 C -0.314895 -0.044998 -0.023425 -0.010552 0.023777 3 C -0.209128 0.014356 -0.003346 0.001565 -0.086208 4 H 0.035890 -0.002254 -0.003625 0.000300 0.006858 5 H -0.076019 0.000813 -0.005878 0.000842 -0.005555 6 C -0.019694 -0.016016 -0.000856 -0.000249 0.357060 7 O -0.005958 0.000846 0.000250 -0.000312 -0.108069 8 H 0.011578 -0.001164 -0.000617 0.000202 0.028907 9 C -0.006891 -0.000354 0.000215 -0.000017 -0.054207 10 H 0.000665 0.000064 0.000031 0.000006 -0.002909 11 H -0.000114 0.000212 0.000011 0.000001 -0.002845 12 H 0.000145 -0.000078 0.000009 -0.000008 -0.004770 13 C 6.406541 0.382901 0.403579 0.383560 0.004642 14 H 0.382901 0.363701 0.007748 0.017399 -0.001351 15 H 0.403579 0.007748 0.341649 0.020450 -0.000767 16 H 0.383560 0.017399 0.020450 0.321007 0.000111 17 H 0.004642 -0.001351 -0.000767 0.000111 0.473980 Mulliken charges: 1 1 O -0.687144 2 C 0.812578 3 C -0.747838 4 H 0.386907 5 H 0.350460 6 C 0.468669 7 O -0.642547 8 H 0.320291 9 C -1.319472 10 H 0.301092 11 H 0.297226 12 H 0.292633 13 C -1.050187 14 H 0.278228 15 H 0.273334 16 H 0.288906 17 H 0.376864 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.687144 2 C 0.812578 3 C -0.010471 6 C 0.845533 7 O -0.322256 9 C -0.428521 13 C -0.209719 Electronic spatial extent (au): = 943.3481 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1557 Y= -4.6802 Z= 1.1066 Tot= 4.9462 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0779 YY= -49.7613 ZZ= -43.0770 XY= -1.0735 XZ= 1.7056 YZ= 1.7515 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8942 YY= -3.7892 ZZ= 2.8951 XY= -1.0735 XZ= 1.7056 YZ= 1.7515 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.0308 YYY= -52.4724 ZZZ= 12.6323 XYY= -2.8234 XXY= -30.5222 XXZ= 9.6243 XZZ= -4.7544 YZZ= -15.6609 YYZ= 6.4464 XYZ= 2.9255 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -800.7868 YYYY= -289.8644 ZZZZ= -112.3163 XXXY= -11.8208 XXXZ= 6.8319 YYYX= -1.8286 YYYZ= 20.9041 ZZZX= 5.5469 ZZZY= 19.8365 XXYY= -213.6412 XXZZ= -156.4668 YYZZ= -72.6311 XXYZ= 14.3902 YYXZ= 4.3126 ZZXY= -2.7811 N-N= 3.182978377188D+02 E-N=-1.447062837192D+03 KE= 3.453230856080D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.695 1.361 84.828 0.527 -4.297 74.019 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000026004 0.000000650 0.000134022 2 6 -0.000019277 0.000002132 0.000068667 3 6 -0.000004711 -0.000000615 0.000048211 4 1 0.000039426 -0.000086802 0.000059365 5 1 0.000002319 0.000019260 0.000133139 6 6 -0.000018143 0.000064200 -0.000009677 7 8 -0.000030761 -0.000017344 -0.000142388 8 1 -0.000036789 0.000021565 -0.000127685 9 6 -0.000019453 0.000003136 0.000024618 10 1 0.000014228 -0.000099668 0.000048437 11 1 0.000000593 0.000072969 0.000133287 12 1 -0.000016764 0.000054388 -0.000038548 13 6 0.000108807 -0.000290396 0.000184590 14 1 0.000119147 -0.000360971 -0.000557732 15 1 0.000202942 0.000519334 -0.000158340 16 1 -0.000266859 -0.000066888 0.000231202 17 1 -0.000048703 0.000165050 -0.000031169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557732 RMS 0.000154905 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 40 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 4.19110 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.609195 1.514395 -0.606042 2 6 0 1.420557 0.351846 -0.307030 3 6 0 0.094529 -0.303048 -0.613023 4 1 0 -0.151073 -0.129684 -1.662673 5 1 0 0.136800 -1.374812 -0.425992 6 6 0 -1.009143 0.327889 0.250032 7 8 0 -1.185348 1.696506 -0.073392 8 1 0 -0.316483 2.084837 -0.237922 9 6 0 -2.335889 -0.370480 0.037658 10 1 0 -2.625463 -0.304144 -1.011621 11 1 0 -2.268035 -1.420254 0.320350 12 1 0 -3.107566 0.104462 0.641966 13 6 0 2.441249 -0.448042 0.445352 14 1 0 2.043589 -0.648964 1.444647 15 1 0 2.595911 -1.414984 -0.034016 16 1 0 3.376497 0.098012 0.526930 17 1 0 -0.719329 0.236464 1.304775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215119 0.000000 3 C 2.365874 1.510254 0.000000 4 H 2.630211 2.130648 1.091852 0.000000 5 H 3.247751 2.154885 1.088782 1.778369 0.000000 6 C 2.999392 2.492857 1.536566 2.145716 2.160875 7 O 2.850676 2.941673 2.434647 2.632586 3.362350 8 H 2.041850 2.454658 2.451862 2.638443 3.494282 9 C 4.419366 3.840762 2.516916 2.778944 2.708845 10 H 4.626437 4.158973 2.749044 2.564549 3.019832 11 H 4.950079 4.140007 2.775075 3.174820 2.518396 12 H 5.078708 4.633109 3.463305 3.755934 3.722190 13 C 2.376742 1.499237 2.578425 3.356376 2.632229 14 H 3.012333 2.111437 2.855258 3.839484 2.768031 15 H 3.143578 2.139551 2.797957 3.442447 2.490480 16 H 2.532414 2.141406 3.497378 4.158119 3.684143 17 H 3.272057 2.681481 2.152066 3.043473 2.514899 6 7 8 9 10 6 C 0.000000 7 O 1.417309 0.000000 8 H 1.950575 0.965815 0.000000 9 C 1.514291 2.368229 3.191008 0.000000 10 H 2.145630 2.637576 3.411339 1.090523 0.000000 11 H 2.155403 3.322866 4.050419 1.089286 1.774149 12 H 2.146373 2.596395 3.533587 1.089149 1.770236 13 C 3.541952 4.245044 3.806236 4.795131 5.273998 14 H 3.420603 4.269861 3.984301 4.608362 5.286985 15 H 4.014312 4.897024 4.557671 5.041704 5.427009 16 H 4.400381 4.870934 4.262695 5.752410 6.209057 17 H 1.097649 2.061127 2.441042 2.141783 3.048163 11 12 13 14 15 11 H 0.000000 12 H 1.770032 0.000000 13 C 4.810216 5.579720 0.000000 14 H 4.522061 5.267481 1.094118 0.000000 15 H 4.876841 5.940987 1.090271 1.754506 0.000000 16 H 5.848807 6.485087 1.086056 1.782364 1.792520 17 H 2.472306 2.482019 3.346104 2.904697 3.938332 16 17 16 H 0.000000 17 H 4.171331 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8093595 1.6828759 1.3785825 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.2921371602 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.609195 1.514395 -0.606042 2 C 2 1.9255 1.100 1.420557 0.351846 -0.307030 3 C 3 1.9255 1.100 0.094529 -0.303048 -0.613023 4 H 4 1.4430 1.100 -0.151073 -0.129684 -1.662673 5 H 5 1.4430 1.100 0.136800 -1.374812 -0.425992 6 C 6 1.9255 1.100 -1.009143 0.327889 0.250032 7 O 7 1.7500 1.100 -1.185348 1.696506 -0.073392 8 H 8 1.4430 1.100 -0.316483 2.084837 -0.237922 9 C 9 1.9255 1.100 -2.335889 -0.370480 0.037658 10 H 10 1.4430 1.100 -2.625463 -0.304144 -1.011621 11 H 11 1.4430 1.100 -2.268035 -1.420254 0.320350 12 H 12 1.4430 1.100 -3.107566 0.104462 0.641966 13 C 13 1.9255 1.100 2.441249 -0.448042 0.445352 14 H 14 1.4430 1.100 2.043589 -0.648964 1.444647 15 H 15 1.4430 1.100 2.595911 -1.414984 -0.034016 16 H 16 1.4430 1.100 3.376497 0.098012 0.526930 17 H 17 1.4430 1.100 -0.719329 0.236464 1.304775 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.46D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001364 0.001367 0.001058 Rot= 1.000000 0.000205 0.000438 -0.000060 Ang= 0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5258928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1308. Iteration 1 A*A^-1 deviation from orthogonality is 1.21D-15 for 680 630. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1308. Iteration 1 A^-1*A deviation from orthogonality is 1.24D-15 for 1301 426. Error on total polarization charges = 0.01151 SCF Done: E(RM062X) = -346.997662189 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.91741685D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63444 -19.62343 -10.64374 -10.59973 -10.54615 Alpha occ. eigenvalues -- -10.54299 -10.52689 -1.18783 -1.14721 -0.89977 Alpha occ. eigenvalues -- -0.85105 -0.80080 -0.68782 -0.63247 -0.60053 Alpha occ. eigenvalues -- -0.55919 -0.55710 -0.52793 -0.50293 -0.48908 Alpha occ. eigenvalues -- -0.46263 -0.45512 -0.45200 -0.44109 -0.42707 Alpha occ. eigenvalues -- -0.40800 -0.35307 -0.33454 Alpha virt. eigenvalues -- 0.00626 0.01325 0.03217 0.03612 0.03751 Alpha virt. eigenvalues -- 0.05814 0.06322 0.07029 0.07487 0.08320 Alpha virt. eigenvalues -- 0.09323 0.10300 0.10744 0.12376 0.12535 Alpha virt. eigenvalues -- 0.13747 0.14044 0.14737 0.15350 0.16429 Alpha virt. eigenvalues -- 0.17664 0.18206 0.18514 0.19794 0.19843 Alpha virt. eigenvalues -- 0.21272 0.21735 0.22005 0.23708 0.24015 Alpha virt. eigenvalues -- 0.24937 0.25253 0.25827 0.25974 0.26803 Alpha virt. eigenvalues -- 0.27181 0.27470 0.27805 0.28338 0.28963 Alpha virt. eigenvalues -- 0.29179 0.30416 0.30495 0.31017 0.31632 Alpha virt. eigenvalues -- 0.31844 0.32317 0.32746 0.33157 0.33896 Alpha virt. eigenvalues -- 0.34429 0.34917 0.36015 0.36943 0.37452 Alpha virt. eigenvalues -- 0.37827 0.38527 0.38872 0.39804 0.40271 Alpha virt. eigenvalues -- 0.40976 0.41567 0.42183 0.42646 0.42716 Alpha virt. eigenvalues -- 0.43735 0.44185 0.44721 0.45188 0.45859 Alpha virt. eigenvalues -- 0.46855 0.47076 0.47547 0.48255 0.49116 Alpha virt. eigenvalues -- 0.50232 0.50777 0.51418 0.51897 0.53121 Alpha virt. eigenvalues -- 0.53693 0.54041 0.55253 0.56639 0.57604 Alpha virt. eigenvalues -- 0.58105 0.59265 0.59765 0.60591 0.61184 Alpha virt. eigenvalues -- 0.62181 0.62616 0.63838 0.65285 0.65552 Alpha virt. eigenvalues -- 0.67992 0.68165 0.68622 0.69336 0.69971 Alpha virt. eigenvalues -- 0.70286 0.71208 0.71501 0.71800 0.73626 Alpha virt. eigenvalues -- 0.73888 0.74915 0.74989 0.75716 0.76880 Alpha virt. eigenvalues -- 0.77590 0.77998 0.79012 0.79793 0.80253 Alpha virt. eigenvalues -- 0.80741 0.81934 0.83000 0.83723 0.84877 Alpha virt. eigenvalues -- 0.88104 0.89395 0.90778 0.91378 0.93632 Alpha virt. eigenvalues -- 0.95644 0.95765 0.96947 0.98312 0.99082 Alpha virt. eigenvalues -- 1.00656 1.02374 1.03872 1.05781 1.06788 Alpha virt. eigenvalues -- 1.08954 1.09728 1.12291 1.13550 1.14864 Alpha virt. eigenvalues -- 1.15694 1.17089 1.18717 1.20752 1.21862 Alpha virt. eigenvalues -- 1.23297 1.24584 1.24763 1.26762 1.27234 Alpha virt. eigenvalues -- 1.28690 1.28838 1.30632 1.31443 1.33693 Alpha virt. eigenvalues -- 1.35349 1.36069 1.36939 1.38262 1.39820 Alpha virt. eigenvalues -- 1.40579 1.40834 1.44792 1.45776 1.46048 Alpha virt. eigenvalues -- 1.48111 1.50224 1.51578 1.52601 1.55031 Alpha virt. eigenvalues -- 1.56781 1.59588 1.61280 1.62884 1.63118 Alpha virt. eigenvalues -- 1.64955 1.65326 1.67149 1.67574 1.68279 Alpha virt. eigenvalues -- 1.69360 1.70589 1.72477 1.75253 1.75592 Alpha virt. eigenvalues -- 1.77988 1.79451 1.85215 1.86903 1.90192 Alpha virt. eigenvalues -- 1.90786 1.92701 1.94970 1.96916 2.02363 Alpha virt. eigenvalues -- 2.03086 2.04603 2.09925 2.11616 2.13744 Alpha virt. eigenvalues -- 2.14520 2.18020 2.21091 2.23276 2.24525 Alpha virt. eigenvalues -- 2.28151 2.30644 2.34531 2.35279 2.38198 Alpha virt. eigenvalues -- 2.41186 2.46316 2.49485 2.56531 2.56950 Alpha virt. eigenvalues -- 2.61548 2.64861 2.68326 2.72046 2.73428 Alpha virt. eigenvalues -- 2.75790 2.77273 2.79714 2.81549 2.83201 Alpha virt. eigenvalues -- 2.84278 2.86801 2.88658 2.89450 2.91520 Alpha virt. eigenvalues -- 2.92690 2.94766 2.95462 2.97051 2.97271 Alpha virt. eigenvalues -- 3.01071 3.02705 3.04412 3.06246 3.07745 Alpha virt. eigenvalues -- 3.08934 3.09711 3.11208 3.12742 3.14299 Alpha virt. eigenvalues -- 3.15511 3.16415 3.17219 3.21053 3.21718 Alpha virt. eigenvalues -- 3.22621 3.24648 3.26145 3.26264 3.27566 Alpha virt. eigenvalues -- 3.29254 3.32604 3.34596 3.36008 3.38157 Alpha virt. eigenvalues -- 3.38577 3.38960 3.41257 3.41396 3.42397 Alpha virt. eigenvalues -- 3.45100 3.47054 3.48564 3.49114 3.50343 Alpha virt. eigenvalues -- 3.52540 3.53652 3.54750 3.55305 3.57417 Alpha virt. eigenvalues -- 3.58937 3.60143 3.61495 3.61967 3.64287 Alpha virt. eigenvalues -- 3.65816 3.69701 3.72022 3.73049 3.74992 Alpha virt. eigenvalues -- 3.76662 3.79973 3.82545 3.84063 3.86434 Alpha virt. eigenvalues -- 3.86768 3.89733 3.91530 3.93327 3.95078 Alpha virt. eigenvalues -- 3.97110 3.98470 3.98633 4.01007 4.02313 Alpha virt. eigenvalues -- 4.02787 4.05672 4.06539 4.08285 4.08765 Alpha virt. eigenvalues -- 4.09289 4.10887 4.11831 4.12487 4.14437 Alpha virt. eigenvalues -- 4.16109 4.18363 4.19429 4.20986 4.23504 Alpha virt. eigenvalues -- 4.24377 4.25274 4.27674 4.30720 4.31780 Alpha virt. eigenvalues -- 4.34312 4.34464 4.38529 4.40847 4.43738 Alpha virt. eigenvalues -- 4.44056 4.46178 4.48773 4.52363 4.53646 Alpha virt. eigenvalues -- 4.57667 4.60220 4.63545 4.67188 4.67917 Alpha virt. eigenvalues -- 4.69813 4.72382 4.74061 4.76091 4.77565 Alpha virt. eigenvalues -- 4.79272 4.82244 4.85599 4.86917 4.90269 Alpha virt. eigenvalues -- 4.92260 5.00057 5.03254 5.04078 5.07443 Alpha virt. eigenvalues -- 5.08607 5.12126 5.13151 5.15757 5.18558 Alpha virt. eigenvalues -- 5.21073 5.24437 5.25586 5.27169 5.29698 Alpha virt. eigenvalues -- 5.32001 5.33505 5.34358 5.35604 5.37630 Alpha virt. eigenvalues -- 5.40592 5.40757 5.42890 5.48054 5.49784 Alpha virt. eigenvalues -- 5.53943 5.59987 5.60981 5.63524 5.65742 Alpha virt. eigenvalues -- 5.66581 5.67540 5.70966 5.73336 5.74713 Alpha virt. eigenvalues -- 5.78563 5.82453 6.00245 6.19749 6.21334 Alpha virt. eigenvalues -- 6.41470 6.52100 6.57652 6.60247 6.68030 Alpha virt. eigenvalues -- 6.72285 6.77546 6.90876 6.92431 6.97128 Alpha virt. eigenvalues -- 7.14461 7.21873 7.27901 7.43989 7.63471 Alpha virt. eigenvalues -- 23.36274 23.43787 23.64094 23.87783 23.91813 Alpha virt. eigenvalues -- 44.52512 44.62781 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.790465 -0.124129 -0.020633 -0.003484 -0.008310 0.060998 2 C -0.124129 5.778028 -0.259171 -0.018620 0.025566 0.160662 3 C -0.020633 -0.259171 7.015100 0.283904 0.350225 -0.309271 4 H -0.003484 -0.018620 0.283904 0.402886 -0.019126 -0.050343 5 H -0.008310 0.025566 0.350225 -0.019126 0.403846 0.009713 6 C 0.060998 0.160662 -0.309271 -0.050343 0.009713 5.783485 7 O -0.000231 0.012292 -0.048113 0.011215 -0.006032 -0.163307 8 H -0.027440 0.013819 0.003342 0.022621 -0.002960 -0.029864 9 C 0.005284 -0.029212 0.056889 -0.044949 -0.010726 -0.145961 10 H 0.000250 -0.000672 -0.015761 0.004837 -0.009609 -0.044031 11 H -0.000503 0.007632 -0.025320 -0.012272 0.001224 -0.025915 12 H 0.000158 -0.001817 0.004418 0.000178 -0.000308 -0.034343 13 C 0.054150 -0.323296 -0.209314 0.035068 -0.076733 -0.022342 14 H 0.000353 -0.045823 0.013773 -0.002348 0.000860 -0.015444 15 H -0.008823 -0.022718 -0.003968 -0.003726 -0.005344 -0.000939 16 H -0.024038 -0.009476 0.001851 0.000287 0.000942 -0.000300 17 H -0.005796 0.022416 -0.084683 0.006612 -0.005517 0.357534 7 8 9 10 11 12 1 O -0.000231 -0.027440 0.005284 0.000250 -0.000503 0.000158 2 C 0.012292 0.013819 -0.029212 -0.000672 0.007632 -0.001817 3 C -0.048113 0.003342 0.056889 -0.015761 -0.025320 0.004418 4 H 0.011215 0.022621 -0.044949 0.004837 -0.012272 0.000178 5 H -0.006032 -0.002960 -0.010726 -0.009609 0.001224 -0.000308 6 C -0.163307 -0.029864 -0.145961 -0.044031 -0.025915 -0.034343 7 O 8.757282 0.164910 0.042704 -0.002885 -0.004692 -0.008735 8 H 0.164910 0.520689 -0.025772 -0.002480 -0.000597 0.003750 9 C 0.042704 -0.025772 6.314838 0.408246 0.404823 0.403947 10 H -0.002885 -0.002480 0.408246 0.316468 0.021951 0.024686 11 H -0.004692 -0.000597 0.404823 0.021951 0.320236 0.019038 12 H -0.008735 0.003750 0.403947 0.024686 0.019038 0.300955 13 C -0.005546 0.011709 -0.006809 0.000684 -0.000141 0.000155 14 H 0.000733 -0.001129 -0.000357 0.000061 0.000222 -0.000076 15 H 0.000246 -0.000635 0.000199 0.000028 0.000016 0.000009 16 H -0.000279 0.000210 -0.000020 0.000007 0.000001 -0.000008 17 H -0.106924 0.028834 -0.052969 -0.002807 -0.002960 -0.004811 13 14 15 16 17 1 O 0.054150 0.000353 -0.008823 -0.024038 -0.005796 2 C -0.323296 -0.045823 -0.022718 -0.009476 0.022416 3 C -0.209314 0.013773 -0.003968 0.001851 -0.084683 4 H 0.035068 -0.002348 -0.003726 0.000287 0.006612 5 H -0.076733 0.000860 -0.005344 0.000942 -0.005517 6 C -0.022342 -0.015444 -0.000939 -0.000300 0.357534 7 O -0.005546 0.000733 0.000246 -0.000279 -0.106924 8 H 0.011709 -0.001129 -0.000635 0.000210 0.028834 9 C -0.006809 -0.000357 0.000199 -0.000020 -0.052969 10 H 0.000684 0.000061 0.000028 0.000007 -0.002807 11 H -0.000141 0.000222 0.000016 0.000001 -0.002960 12 H 0.000155 -0.000076 0.000009 -0.000008 -0.004811 13 C 6.422522 0.384092 0.402218 0.381837 0.004663 14 H 0.384092 0.361866 0.007957 0.017772 -0.001396 15 H 0.402218 0.007957 0.340228 0.020629 -0.000699 16 H 0.381837 0.017772 0.020629 0.320413 0.000096 17 H 0.004663 -0.001396 -0.000699 0.000096 0.471253 Mulliken charges: 1 1 O -0.688271 2 C 0.814519 3 C -0.753267 4 H 0.387259 5 H 0.352288 6 C 0.469668 7 O -0.642640 8 H 0.320995 9 C -1.320155 10 H 0.301026 11 H 0.297257 12 H 0.292803 13 C -1.052918 14 H 0.278884 15 H 0.275323 16 H 0.290076 17 H 0.377153 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.688271 2 C 0.814519 3 C -0.013720 6 C 0.846821 7 O -0.321645 9 C -0.429069 13 C -0.208635 Electronic spatial extent (au): = 943.7961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1704 Y= -4.6867 Z= 1.1011 Tot= 4.9545 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0677 YY= -49.7755 ZZ= -43.0568 XY= -1.0764 XZ= 1.6318 YZ= 1.7445 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8989 YY= -3.8088 ZZ= 2.9099 XY= -1.0764 XZ= 1.6318 YZ= 1.7445 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.8429 YYY= -52.5602 ZZZ= 12.5007 XYY= -2.7592 XXY= -30.5972 XXZ= 9.5790 XZZ= -4.6712 YZZ= -15.6807 YYZ= 6.4211 XYZ= 2.8313 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -801.5879 YYYY= -290.7513 ZZZZ= -111.6062 XXXY= -11.4107 XXXZ= 6.4163 YYYX= -1.3666 YYYZ= 20.9100 ZZZX= 5.1066 ZZZY= 19.9002 XXYY= -213.8527 XXZZ= -156.3855 YYZZ= -72.4125 XXYZ= 14.5459 YYXZ= 3.9988 ZZXY= -2.6039 N-N= 3.182921371602D+02 E-N=-1.447053695377D+03 KE= 3.453232988905D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.687 1.319 84.887 0.548 -4.253 73.969 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000027021 -0.000017969 0.000143351 2 6 -0.000015431 0.000009723 0.000069682 3 6 -0.000008091 0.000004076 0.000048477 4 1 0.000040442 -0.000081369 0.000061110 5 1 0.000000022 0.000020401 0.000126803 6 6 -0.000018919 0.000060962 -0.000010055 7 8 -0.000026720 -0.000025434 -0.000134158 8 1 -0.000038435 0.000019020 -0.000118098 9 6 -0.000023530 -0.000001080 0.000017645 10 1 0.000016202 -0.000097022 0.000048756 11 1 -0.000002643 0.000075347 0.000121674 12 1 -0.000016720 0.000047233 -0.000045703 13 6 0.000085497 -0.000269332 0.000164494 14 1 0.000137002 -0.000321018 -0.000517886 15 1 0.000173672 0.000488576 -0.000132773 16 1 -0.000220820 -0.000070427 0.000192637 17 1 -0.000054506 0.000158312 -0.000035954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517886 RMS 0.000142707 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 40 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09959 NET REACTION COORDINATE UP TO THIS POINT = 4.29069 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.606441 1.516990 -0.595430 2 6 0 1.420203 0.352703 -0.301695 3 6 0 0.094757 -0.303372 -0.608172 4 1 0 -0.147968 -0.135256 -1.659402 5 1 0 0.136964 -1.374317 -0.416284 6 6 0 -1.011226 0.331662 0.248774 7 8 0 -1.188583 1.697857 -0.084156 8 1 0 -0.319274 2.086265 -0.246509 9 6 0 -2.336767 -0.369776 0.039349 10 1 0 -2.624860 -0.311405 -1.010819 11 1 0 -2.268128 -1.417377 0.329819 12 1 0 -3.109867 0.108684 0.639066 13 6 0 2.444106 -0.450538 0.442455 14 1 0 2.042591 -0.676683 1.434615 15 1 0 2.611033 -1.405819 -0.056113 16 1 0 3.373540 0.102605 0.539909 17 1 0 -0.722962 0.247777 1.304595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215125 0.000000 3 C 2.366235 1.510354 0.000000 4 H 2.634370 2.130876 1.091908 0.000000 5 H 3.248247 2.154630 1.088818 1.778145 0.000000 6 C 2.994973 2.493052 1.536498 2.145778 2.161251 7 O 2.847152 2.943218 2.434435 2.631461 3.362386 8 H 2.038185 2.456433 2.452058 2.638327 3.494653 9 C 4.417207 3.840978 2.517142 2.780575 2.708514 10 H 4.628119 4.160100 2.749274 2.566453 3.018430 11 H 4.947613 4.139538 2.775619 3.177406 2.518529 12 H 5.074531 4.633154 3.463381 3.757035 3.722226 13 C 2.376984 1.499111 2.577773 3.352022 2.629393 14 H 3.020514 2.112291 2.847174 3.829443 2.746623 15 H 3.137336 2.137939 2.802107 3.434669 2.500347 16 H 2.532215 2.141581 3.497617 4.158673 3.683888 17 H 3.262991 2.680361 2.152001 3.043454 2.516364 6 7 8 9 10 6 C 0.000000 7 O 1.417317 0.000000 8 H 1.950060 0.965877 0.000000 9 C 1.514243 2.368266 3.191258 0.000000 10 H 2.145676 2.637941 3.413022 1.090531 0.000000 11 H 2.155344 3.322872 4.050394 1.089290 1.774188 12 H 2.146239 2.596123 3.533056 1.089159 1.770262 13 C 3.548052 4.253158 3.813963 4.798517 5.275014 14 H 3.427650 4.287843 4.004805 4.606489 5.281920 15 H 4.028965 4.906188 4.562631 5.056008 5.433578 16 H 4.400387 4.873116 4.265001 5.751635 6.209425 17 H 1.097675 2.061108 2.439042 2.141631 3.048121 11 12 13 14 15 11 H 0.000000 12 H 1.770034 0.000000 13 C 4.811716 5.585517 0.000000 14 H 4.511264 5.272336 1.093955 0.000000 15 H 4.894413 5.958665 1.090411 1.754149 0.000000 16 H 5.846614 6.484168 1.085962 1.783035 1.792207 17 H 2.471935 2.481852 3.355779 2.918873 3.962503 16 17 16 H 0.000000 17 H 4.169790 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8145276 1.6829302 1.3765606 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.2817100126 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.606441 1.516990 -0.595430 2 C 2 1.9255 1.100 1.420203 0.352703 -0.301695 3 C 3 1.9255 1.100 0.094757 -0.303372 -0.608172 4 H 4 1.4430 1.100 -0.147968 -0.135256 -1.659402 5 H 5 1.4430 1.100 0.136964 -1.374317 -0.416284 6 C 6 1.9255 1.100 -1.011226 0.331662 0.248774 7 O 7 1.7500 1.100 -1.188583 1.697857 -0.084156 8 H 8 1.4430 1.100 -0.319274 2.086265 -0.246509 9 C 9 1.9255 1.100 -2.336767 -0.369776 0.039349 10 H 10 1.4430 1.100 -2.624860 -0.311405 -1.010819 11 H 11 1.4430 1.100 -2.268128 -1.417377 0.329819 12 H 12 1.4430 1.100 -3.109867 0.108684 0.639066 13 C 13 1.9255 1.100 2.444106 -0.450538 0.442455 14 H 14 1.4430 1.100 2.042591 -0.676683 1.434615 15 H 15 1.4430 1.100 2.611033 -1.405819 -0.056113 16 H 16 1.4430 1.100 3.373540 0.102605 0.539909 17 H 17 1.4430 1.100 -0.722962 0.247777 1.304595 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.47D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001528 0.001376 0.001259 Rot= 1.000000 0.000145 0.000506 -0.000088 Ang= 0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5274828. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1298. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1296 998. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1298. Iteration 1 A^-1*A deviation from orthogonality is 1.19D-15 for 1218 82. Error on total polarization charges = 0.01149 SCF Done: E(RM062X) = -346.997732149 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.92871817D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63451 -19.62327 -10.64378 -10.59963 -10.54615 Alpha occ. eigenvalues -- -10.54300 -10.52685 -1.18789 -1.14707 -0.89976 Alpha occ. eigenvalues -- -0.85111 -0.80078 -0.68770 -0.63251 -0.60052 Alpha occ. eigenvalues -- -0.55910 -0.55707 -0.52789 -0.50304 -0.48911 Alpha occ. eigenvalues -- -0.46254 -0.45518 -0.45196 -0.44100 -0.42710 Alpha occ. eigenvalues -- -0.40807 -0.35297 -0.33452 Alpha virt. eigenvalues -- 0.00637 0.01326 0.03216 0.03607 0.03759 Alpha virt. eigenvalues -- 0.05821 0.06315 0.07031 0.07480 0.08312 Alpha virt. eigenvalues -- 0.09315 0.10286 0.10762 0.12361 0.12514 Alpha virt. eigenvalues -- 0.13761 0.14016 0.14738 0.15348 0.16432 Alpha virt. eigenvalues -- 0.17667 0.18218 0.18504 0.19777 0.19899 Alpha virt. eigenvalues -- 0.21284 0.21715 0.22008 0.23693 0.24017 Alpha virt. eigenvalues -- 0.24918 0.25246 0.25848 0.26034 0.26775 Alpha virt. eigenvalues -- 0.27165 0.27447 0.27791 0.28295 0.28995 Alpha virt. eigenvalues -- 0.29191 0.30421 0.30501 0.30992 0.31594 Alpha virt. eigenvalues -- 0.31823 0.32345 0.32735 0.33226 0.33839 Alpha virt. eigenvalues -- 0.34408 0.34937 0.36009 0.36942 0.37454 Alpha virt. eigenvalues -- 0.37865 0.38517 0.38865 0.39786 0.40247 Alpha virt. eigenvalues -- 0.40944 0.41567 0.42149 0.42673 0.42760 Alpha virt. eigenvalues -- 0.43783 0.44190 0.44737 0.45211 0.45821 Alpha virt. eigenvalues -- 0.46867 0.47132 0.47563 0.48211 0.48978 Alpha virt. eigenvalues -- 0.50206 0.50783 0.51393 0.51783 0.53128 Alpha virt. eigenvalues -- 0.53646 0.54064 0.55281 0.56649 0.57732 Alpha virt. eigenvalues -- 0.58047 0.59290 0.59726 0.60574 0.61268 Alpha virt. eigenvalues -- 0.62224 0.62562 0.63785 0.65311 0.65553 Alpha virt. eigenvalues -- 0.67971 0.68164 0.68587 0.69440 0.69931 Alpha virt. eigenvalues -- 0.70307 0.71219 0.71468 0.71730 0.73615 Alpha virt. eigenvalues -- 0.73871 0.74916 0.75002 0.75729 0.76890 Alpha virt. eigenvalues -- 0.77509 0.77998 0.78931 0.79693 0.80253 Alpha virt. eigenvalues -- 0.80778 0.81946 0.83008 0.83721 0.85008 Alpha virt. eigenvalues -- 0.88203 0.89342 0.90853 0.91358 0.93819 Alpha virt. eigenvalues -- 0.95587 0.95743 0.97100 0.98404 0.99098 Alpha virt. eigenvalues -- 1.00577 1.02287 1.03775 1.05716 1.06763 Alpha virt. eigenvalues -- 1.08955 1.09719 1.12257 1.13638 1.14943 Alpha virt. eigenvalues -- 1.15687 1.17121 1.18655 1.20787 1.21796 Alpha virt. eigenvalues -- 1.23385 1.24525 1.24758 1.26774 1.27239 Alpha virt. eigenvalues -- 1.28553 1.28915 1.30590 1.31347 1.33708 Alpha virt. eigenvalues -- 1.35330 1.36017 1.36942 1.38263 1.39919 Alpha virt. eigenvalues -- 1.40610 1.40947 1.44824 1.45712 1.45989 Alpha virt. eigenvalues -- 1.47944 1.50131 1.51659 1.52618 1.55211 Alpha virt. eigenvalues -- 1.56787 1.59540 1.61181 1.62955 1.63119 Alpha virt. eigenvalues -- 1.65107 1.65317 1.67220 1.67622 1.68338 Alpha virt. eigenvalues -- 1.69340 1.70528 1.72393 1.75311 1.75577 Alpha virt. eigenvalues -- 1.77956 1.79417 1.85246 1.86923 1.90204 Alpha virt. eigenvalues -- 1.90826 1.92750 1.94907 1.96915 2.02428 Alpha virt. eigenvalues -- 2.03193 2.04614 2.09965 2.11714 2.13856 Alpha virt. eigenvalues -- 2.14475 2.18119 2.21111 2.23170 2.24468 Alpha virt. eigenvalues -- 2.28319 2.30674 2.34302 2.35209 2.38024 Alpha virt. eigenvalues -- 2.41302 2.46218 2.49515 2.56544 2.57097 Alpha virt. eigenvalues -- 2.61652 2.64834 2.68375 2.72088 2.73431 Alpha virt. eigenvalues -- 2.75734 2.77266 2.79779 2.81423 2.83154 Alpha virt. eigenvalues -- 2.84380 2.87093 2.88711 2.89368 2.91557 Alpha virt. eigenvalues -- 2.92665 2.94762 2.95448 2.96964 2.97266 Alpha virt. eigenvalues -- 3.01198 3.02573 3.04417 3.06282 3.07824 Alpha virt. eigenvalues -- 3.08946 3.09708 3.11142 3.12797 3.14313 Alpha virt. eigenvalues -- 3.15502 3.16355 3.17244 3.21032 3.21755 Alpha virt. eigenvalues -- 3.22682 3.24650 3.26197 3.26339 3.27626 Alpha virt. eigenvalues -- 3.29155 3.32522 3.34559 3.36019 3.38075 Alpha virt. eigenvalues -- 3.38553 3.39007 3.41215 3.41379 3.42294 Alpha virt. eigenvalues -- 3.45164 3.47116 3.48534 3.49124 3.50387 Alpha virt. eigenvalues -- 3.52718 3.53666 3.54759 3.55232 3.57389 Alpha virt. eigenvalues -- 3.58798 3.60179 3.61497 3.61998 3.64113 Alpha virt. eigenvalues -- 3.65937 3.69787 3.71869 3.72991 3.75000 Alpha virt. eigenvalues -- 3.76629 3.79949 3.82668 3.84019 3.86500 Alpha virt. eigenvalues -- 3.86842 3.89674 3.91486 3.93260 3.95103 Alpha virt. eigenvalues -- 3.97249 3.98424 3.98614 4.01082 4.02277 Alpha virt. eigenvalues -- 4.02776 4.05719 4.06393 4.08312 4.08820 Alpha virt. eigenvalues -- 4.09602 4.10756 4.11763 4.12580 4.14461 Alpha virt. eigenvalues -- 4.16065 4.18282 4.19402 4.20957 4.23512 Alpha virt. eigenvalues -- 4.24294 4.25294 4.27672 4.30673 4.31746 Alpha virt. eigenvalues -- 4.34226 4.34540 4.38416 4.40922 4.43762 Alpha virt. eigenvalues -- 4.44145 4.46335 4.48844 4.52605 4.53702 Alpha virt. eigenvalues -- 4.57772 4.60294 4.63496 4.67219 4.67943 Alpha virt. eigenvalues -- 4.69838 4.72407 4.73999 4.76193 4.77573 Alpha virt. eigenvalues -- 4.79352 4.82217 4.85633 4.86981 4.90225 Alpha virt. eigenvalues -- 4.92244 5.00063 5.03263 5.04207 5.07433 Alpha virt. eigenvalues -- 5.08581 5.12100 5.13160 5.15766 5.18495 Alpha virt. eigenvalues -- 5.21169 5.24450 5.25565 5.27152 5.29777 Alpha virt. eigenvalues -- 5.32038 5.33615 5.34292 5.35642 5.37655 Alpha virt. eigenvalues -- 5.40648 5.40828 5.42895 5.48094 5.49850 Alpha virt. eigenvalues -- 5.54070 5.59851 5.60954 5.63478 5.65793 Alpha virt. eigenvalues -- 5.66668 5.67562 5.70962 5.73313 5.74634 Alpha virt. eigenvalues -- 5.78522 5.82526 6.00235 6.19708 6.21348 Alpha virt. eigenvalues -- 6.41504 6.52089 6.57686 6.60166 6.67989 Alpha virt. eigenvalues -- 6.72299 6.77732 6.90777 6.92430 6.97136 Alpha virt. eigenvalues -- 7.14488 7.21956 7.27899 7.44004 7.63505 Alpha virt. eigenvalues -- 23.36441 23.43817 23.63884 23.88004 23.91841 Alpha virt. eigenvalues -- 44.52429 44.62744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.792072 -0.120534 -0.022664 -0.003447 -0.008527 0.061136 2 C -0.120534 5.771025 -0.250717 -0.019465 0.024906 0.162392 3 C -0.022664 -0.250717 7.016275 0.286880 0.351293 -0.314174 4 H -0.003447 -0.019465 0.286880 0.401470 -0.018587 -0.051281 5 H -0.008527 0.024906 0.351293 -0.018587 0.400462 0.010252 6 C 0.061136 0.162392 -0.314174 -0.051281 0.010252 5.788057 7 O -0.000240 0.012252 -0.048992 0.011519 -0.005866 -0.163109 8 H -0.029268 0.014666 0.002998 0.022771 -0.003194 -0.030573 9 C 0.005215 -0.028449 0.055134 -0.044456 -0.010365 -0.145761 10 H 0.000268 -0.000669 -0.015647 0.004779 -0.009587 -0.044039 11 H -0.000499 0.007624 -0.025437 -0.012208 0.001242 -0.025630 12 H 0.000156 -0.001852 0.004702 0.000152 -0.000306 -0.034845 13 C 0.054823 -0.331002 -0.208833 0.033993 -0.077407 -0.025046 14 H 0.000733 -0.046606 0.013093 -0.002434 0.000897 -0.014823 15 H -0.008862 -0.022080 -0.004649 -0.003815 -0.004849 -0.001007 16 H -0.024849 -0.008427 0.002149 0.000256 0.001046 -0.000368 17 H -0.006042 0.020920 -0.082804 0.006325 -0.005432 0.357883 7 8 9 10 11 12 1 O -0.000240 -0.029268 0.005215 0.000268 -0.000499 0.000156 2 C 0.012252 0.014666 -0.028449 -0.000669 0.007624 -0.001852 3 C -0.048992 0.002998 0.055134 -0.015647 -0.025437 0.004702 4 H 0.011519 0.022771 -0.044456 0.004779 -0.012208 0.000152 5 H -0.005866 -0.003194 -0.010365 -0.009587 0.001242 -0.000306 6 C -0.163109 -0.030573 -0.145761 -0.044039 -0.025630 -0.034845 7 O 8.757322 0.164815 0.042143 -0.003076 -0.004637 -0.008710 8 H 0.164815 0.521858 -0.025652 -0.002426 -0.000609 0.003722 9 C 0.042143 -0.025652 6.314448 0.408174 0.404895 0.404051 10 H -0.003076 -0.002426 0.408174 0.316476 0.021924 0.024746 11 H -0.004637 -0.000609 0.404895 0.021924 0.320033 0.019045 12 H -0.008710 0.003722 0.404051 0.024746 0.019045 0.300930 13 C -0.005128 0.011834 -0.006690 0.000704 -0.000171 0.000162 14 H 0.000622 -0.001087 -0.000363 0.000057 0.000231 -0.000074 15 H 0.000240 -0.000652 0.000182 0.000025 0.000020 0.000009 16 H -0.000246 0.000218 -0.000022 0.000008 0.000001 -0.000008 17 H -0.106089 0.028789 -0.051743 -0.002705 -0.003117 -0.004820 13 14 15 16 17 1 O 0.054823 0.000733 -0.008862 -0.024849 -0.006042 2 C -0.331002 -0.046606 -0.022080 -0.008427 0.020920 3 C -0.208833 0.013093 -0.004649 0.002149 -0.082804 4 H 0.033993 -0.002434 -0.003815 0.000256 0.006325 5 H -0.077407 0.000897 -0.004849 0.001046 -0.005432 6 C -0.025046 -0.014823 -0.001007 -0.000368 0.357883 7 O -0.005128 0.000622 0.000240 -0.000246 -0.106089 8 H 0.011834 -0.001087 -0.000652 0.000218 0.028789 9 C -0.006690 -0.000363 0.000182 -0.000022 -0.051743 10 H 0.000704 0.000057 0.000025 0.000008 -0.002705 11 H -0.000171 0.000231 0.000020 0.000001 -0.003117 12 H 0.000162 -0.000074 0.000009 -0.000008 -0.004820 13 C 6.436880 0.385379 0.400902 0.380150 0.004621 14 H 0.385379 0.360028 0.008205 0.018142 -0.001395 15 H 0.400902 0.008205 0.338823 0.020775 -0.000622 16 H 0.380150 0.018142 0.020775 0.319864 0.000085 17 H 0.004621 -0.001395 -0.000622 0.000085 0.468851 Mulliken charges: 1 1 O -0.689471 2 C 0.816015 3 C -0.758606 4 H 0.387550 5 H 0.354022 6 C 0.470936 7 O -0.642818 8 H 0.321791 9 C -1.320739 10 H 0.300987 11 H 0.297295 12 H 0.292938 13 C -1.055170 14 H 0.279395 15 H 0.277357 16 H 0.291226 17 H 0.377294 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.689471 2 C 0.816015 3 C -0.017035 6 C 0.848230 7 O -0.321027 9 C -0.429520 13 C -0.207192 Electronic spatial extent (au): = 944.3230 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1867 Y= -4.6930 Z= 1.0944 Tot= 4.9629 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0553 YY= -49.7915 ZZ= -43.0340 XY= -1.0781 XZ= 1.5522 YZ= 1.7349 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9050 YY= -3.8312 ZZ= 2.9263 XY= -1.0781 XZ= 1.5522 YZ= 1.7349 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.6260 YYY= -52.6537 ZZZ= 12.3475 XYY= -2.6951 XXY= -30.6734 XXZ= 9.5208 XZZ= -4.5740 YZZ= -15.6958 YYZ= 6.3885 XYZ= 2.7245 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -802.5115 YYYY= -291.6793 ZZZZ= -110.8130 XXXY= -10.9719 XXXZ= 5.9006 YYYX= -0.8869 YYYZ= 20.8802 ZZZX= 4.5984 ZZZY= 19.9422 XXYY= -214.1174 XXZZ= -156.3055 YYZZ= -72.1734 XXYZ= 14.6780 YYXZ= 3.6490 ZZXY= -2.4088 N-N= 3.182817100126D+02 E-N=-1.447035348598D+03 KE= 3.453235221801D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.678 1.275 84.946 0.573 -4.201 73.915 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000028146 -0.000035074 0.000153480 2 6 -0.000011824 0.000015443 0.000071514 3 6 -0.000012325 0.000009305 0.000050706 4 1 0.000042129 -0.000076777 0.000064835 5 1 -0.000002919 0.000022014 0.000122720 6 6 -0.000019697 0.000058054 -0.000008785 7 8 -0.000021623 -0.000031582 -0.000126446 8 1 -0.000040959 0.000016663 -0.000106835 9 6 -0.000028303 -0.000004497 0.000010347 10 1 0.000018155 -0.000093776 0.000047714 11 1 -0.000006478 0.000076873 0.000109161 12 1 -0.000017285 0.000039862 -0.000053849 13 6 0.000060349 -0.000257460 0.000140048 14 1 0.000147930 -0.000278968 -0.000480184 15 1 0.000147104 0.000451241 -0.000111820 16 1 -0.000167616 -0.000064371 0.000156504 17 1 -0.000058492 0.000153049 -0.000039110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480184 RMS 0.000130882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 40 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09961 NET REACTION COORDINATE UP TO THIS POINT = 4.39030 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.603364 1.519825 -0.583304 2 6 0 1.419811 0.353578 -0.295653 3 6 0 0.094952 -0.303656 -0.602761 4 1 0 -0.144503 -0.140977 -1.655666 5 1 0 0.136998 -1.373737 -0.405907 6 6 0 -1.013684 0.335559 0.247478 7 8 0 -1.192165 1.699167 -0.095355 8 1 0 -0.322342 2.087716 -0.254998 9 6 0 -2.337867 -0.369122 0.040699 10 1 0 -2.624080 -0.319032 -1.010424 11 1 0 -2.268450 -1.414410 0.339226 12 1 0 -3.112674 0.112878 0.635378 13 6 0 2.447475 -0.453222 0.439213 14 1 0 2.043632 -0.703663 1.424346 15 1 0 2.625528 -1.396673 -0.077919 16 1 0 3.371377 0.106211 0.551195 17 1 0 -0.727373 0.259557 1.304453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215140 0.000000 3 C 2.366594 1.510471 0.000000 4 H 2.638799 2.131032 1.091976 0.000000 5 H 3.248753 2.154386 1.088849 1.777875 0.000000 6 C 2.990256 2.493434 1.536418 2.145815 2.161637 7 O 2.843456 2.945020 2.434221 2.630265 3.362418 8 H 2.034363 2.458452 2.452292 2.638289 3.495057 9 C 4.414839 3.841298 2.517327 2.782184 2.708074 10 H 4.629806 4.161292 2.749465 2.568334 3.016852 11 H 4.944870 4.139096 2.776109 3.179996 2.518542 12 H 5.070079 4.633376 3.463431 3.758106 3.722186 13 C 2.377179 1.499016 2.577294 3.347292 2.626762 14 H 3.027936 2.113128 2.840162 3.819820 2.726550 15 H 3.131484 2.136479 2.806057 3.426241 2.510155 16 H 2.532047 2.141718 3.497794 4.158455 3.683408 17 H 3.253343 2.679474 2.151951 3.043430 2.517959 6 7 8 9 10 6 C 0.000000 7 O 1.417327 0.000000 8 H 1.949485 0.965944 0.000000 9 C 1.514197 2.368325 3.191525 0.000000 10 H 2.145735 2.638344 3.414835 1.090544 0.000000 11 H 2.155283 3.322892 4.050349 1.089295 1.774226 12 H 2.146115 2.595889 3.532522 1.089170 1.770292 13 C 3.555076 4.262103 3.822327 4.802644 5.276374 14 H 3.436886 4.307373 4.026144 4.606944 5.278596 15 H 4.043560 4.915212 4.567523 5.070031 5.439600 16 H 4.401546 4.876623 4.268474 5.751696 6.210071 17 H 1.097700 2.061060 2.436823 2.141495 3.048100 11 12 13 14 15 11 H 0.000000 12 H 1.770036 0.000000 13 C 4.813920 5.592335 0.000000 14 H 4.502965 5.279839 1.093754 0.000000 15 H 4.911755 5.976160 1.090517 1.753757 0.000000 16 H 5.845071 6.484600 1.085863 1.783590 1.791853 17 H 2.471587 2.481700 3.366951 2.936092 3.986978 16 17 16 H 0.000000 17 H 4.170212 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8206741 1.6827423 1.3742867 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.2653200329 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.603364 1.519825 -0.583304 2 C 2 1.9255 1.100 1.419811 0.353578 -0.295653 3 C 3 1.9255 1.100 0.094952 -0.303656 -0.602761 4 H 4 1.4430 1.100 -0.144503 -0.140977 -1.655666 5 H 5 1.4430 1.100 0.136998 -1.373737 -0.405907 6 C 6 1.9255 1.100 -1.013684 0.335559 0.247478 7 O 7 1.7500 1.100 -1.192165 1.699167 -0.095355 8 H 8 1.4430 1.100 -0.322342 2.087716 -0.254998 9 C 9 1.9255 1.100 -2.337867 -0.369122 0.040699 10 H 10 1.4430 1.100 -2.624080 -0.319032 -1.010424 11 H 11 1.4430 1.100 -2.268450 -1.414410 0.339226 12 H 12 1.4430 1.100 -3.112674 0.112878 0.635378 13 C 13 1.9255 1.100 2.447475 -0.453222 0.439213 14 H 14 1.4430 1.100 2.043632 -0.703663 1.424346 15 H 15 1.4430 1.100 2.625528 -1.396673 -0.077919 16 H 16 1.4430 1.100 3.371377 0.106211 0.551195 17 H 17 1.4430 1.100 -0.727373 0.259557 1.304453 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.48D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001706 0.001375 0.001474 Rot= 1.000000 0.000067 0.000573 -0.000110 Ang= 0.07 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5274828. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1318. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 711 486. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1318. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 1301 878. Error on total polarization charges = 0.01147 SCF Done: E(RM062X) = -346.997796329 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.93587341D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 8.51D-02 8.14D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 8.59D-03 2.34D-02. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 3.03D-04 2.38D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 3.10D-06 2.37D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 2.17D-08 1.53D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 1.28D-10 1.17D-06. 38 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 6.10D-13 6.80D-08. 3 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 2.40D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 329 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63457 -19.62309 -10.64383 -10.59951 -10.54614 Alpha occ. eigenvalues -- -10.54300 -10.52681 -1.18794 -1.14692 -0.89973 Alpha occ. eigenvalues -- -0.85116 -0.80075 -0.68756 -0.63255 -0.60049 Alpha occ. eigenvalues -- -0.55901 -0.55704 -0.52786 -0.50315 -0.48915 Alpha occ. eigenvalues -- -0.46245 -0.45525 -0.45190 -0.44090 -0.42711 Alpha occ. eigenvalues -- -0.40814 -0.35286 -0.33450 Alpha virt. eigenvalues -- 0.00645 0.01327 0.03214 0.03601 0.03768 Alpha virt. eigenvalues -- 0.05826 0.06307 0.07034 0.07475 0.08302 Alpha virt. eigenvalues -- 0.09308 0.10271 0.10779 0.12350 0.12491 Alpha virt. eigenvalues -- 0.13774 0.13993 0.14735 0.15353 0.16430 Alpha virt. eigenvalues -- 0.17667 0.18223 0.18501 0.19762 0.19954 Alpha virt. eigenvalues -- 0.21295 0.21700 0.22008 0.23678 0.24019 Alpha virt. eigenvalues -- 0.24901 0.25233 0.25858 0.26106 0.26740 Alpha virt. eigenvalues -- 0.27151 0.27432 0.27776 0.28250 0.29026 Alpha virt. eigenvalues -- 0.29210 0.30414 0.30523 0.30965 0.31554 Alpha virt. eigenvalues -- 0.31807 0.32370 0.32724 0.33292 0.33781 Alpha virt. eigenvalues -- 0.34388 0.34958 0.35997 0.36942 0.37462 Alpha virt. eigenvalues -- 0.37900 0.38505 0.38856 0.39765 0.40217 Alpha virt. eigenvalues -- 0.40910 0.41572 0.42115 0.42689 0.42815 Alpha virt. eigenvalues -- 0.43812 0.44189 0.44760 0.45244 0.45771 Alpha virt. eigenvalues -- 0.46877 0.47184 0.47590 0.48186 0.48836 Alpha virt. eigenvalues -- 0.50182 0.50780 0.51355 0.51678 0.53143 Alpha virt. eigenvalues -- 0.53614 0.54090 0.55309 0.56657 0.57863 Alpha virt. eigenvalues -- 0.57980 0.59311 0.59694 0.60569 0.61339 Alpha virt. eigenvalues -- 0.62262 0.62515 0.63724 0.65328 0.65553 Alpha virt. eigenvalues -- 0.67946 0.68172 0.68547 0.69527 0.69884 Alpha virt. eigenvalues -- 0.70348 0.71220 0.71425 0.71682 0.73600 Alpha virt. eigenvalues -- 0.73852 0.74916 0.75012 0.75751 0.76889 Alpha virt. eigenvalues -- 0.77429 0.77998 0.78855 0.79603 0.80230 Alpha virt. eigenvalues -- 0.80835 0.81949 0.83021 0.83727 0.85117 Alpha virt. eigenvalues -- 0.88299 0.89305 0.90916 0.91334 0.94011 Alpha virt. eigenvalues -- 0.95499 0.95726 0.97245 0.98502 0.99122 Alpha virt. eigenvalues -- 1.00508 1.02211 1.03676 1.05651 1.06735 Alpha virt. eigenvalues -- 1.08962 1.09713 1.12215 1.13718 1.14998 Alpha virt. eigenvalues -- 1.15673 1.17145 1.18607 1.20813 1.21759 Alpha virt. eigenvalues -- 1.23462 1.24470 1.24745 1.26779 1.27223 Alpha virt. eigenvalues -- 1.28381 1.29068 1.30553 1.31280 1.33734 Alpha virt. eigenvalues -- 1.35289 1.35964 1.36955 1.38258 1.40015 Alpha virt. eigenvalues -- 1.40639 1.41056 1.44853 1.45622 1.45962 Alpha virt. eigenvalues -- 1.47784 1.50020 1.51738 1.52634 1.55404 Alpha virt. eigenvalues -- 1.56791 1.59493 1.61065 1.62905 1.63229 Alpha virt. eigenvalues -- 1.65178 1.65383 1.67279 1.67674 1.68396 Alpha virt. eigenvalues -- 1.69323 1.70486 1.72305 1.75344 1.75591 Alpha virt. eigenvalues -- 1.77924 1.79375 1.85266 1.86956 1.90201 Alpha virt. eigenvalues -- 1.90871 1.92800 1.94852 1.96909 2.02482 Alpha virt. eigenvalues -- 2.03287 2.04626 2.10003 2.11802 2.13954 Alpha virt. eigenvalues -- 2.14455 2.18203 2.21135 2.23051 2.24413 Alpha virt. eigenvalues -- 2.28510 2.30712 2.34034 2.35168 2.37876 Alpha virt. eigenvalues -- 2.41418 2.46120 2.49540 2.56551 2.57248 Alpha virt. eigenvalues -- 2.61745 2.64813 2.68422 2.72120 2.73445 Alpha virt. eigenvalues -- 2.75681 2.77160 2.79864 2.81333 2.83101 Alpha virt. eigenvalues -- 2.84480 2.87400 2.88755 2.89282 2.91583 Alpha virt. eigenvalues -- 2.92677 2.94764 2.95437 2.96899 2.97247 Alpha virt. eigenvalues -- 3.01309 3.02440 3.04427 3.06291 3.07913 Alpha virt. eigenvalues -- 3.08967 3.09694 3.11083 3.12843 3.14339 Alpha virt. eigenvalues -- 3.15494 3.16291 3.17282 3.21004 3.21762 Alpha virt. eigenvalues -- 3.22752 3.24653 3.26249 3.26406 3.27703 Alpha virt. eigenvalues -- 3.29031 3.32423 3.34517 3.36038 3.37966 Alpha virt. eigenvalues -- 3.38537 3.39051 3.41132 3.41414 3.42214 Alpha virt. eigenvalues -- 3.45235 3.47176 3.48495 3.49140 3.50420 Alpha virt. eigenvalues -- 3.52874 3.53669 3.54774 3.55151 3.57366 Alpha virt. eigenvalues -- 3.58642 3.60244 3.61480 3.62066 3.63945 Alpha virt. eigenvalues -- 3.66060 3.69838 3.71687 3.72946 3.75007 Alpha virt. eigenvalues -- 3.76601 3.79910 3.82808 3.83986 3.86528 Alpha virt. eigenvalues -- 3.86968 3.89614 3.91444 3.93178 3.95125 Alpha virt. eigenvalues -- 3.97389 3.98302 3.98676 4.01143 4.02253 Alpha virt. eigenvalues -- 4.02769 4.05762 4.06242 4.08283 4.08898 Alpha virt. eigenvalues -- 4.09912 4.10643 4.11706 4.12682 4.14492 Alpha virt. eigenvalues -- 4.16022 4.18201 4.19391 4.20937 4.23506 Alpha virt. eigenvalues -- 4.24231 4.25320 4.27648 4.30629 4.31714 Alpha virt. eigenvalues -- 4.34126 4.34626 4.38315 4.40995 4.43629 Alpha virt. eigenvalues -- 4.44362 4.46492 4.48913 4.52799 4.53760 Alpha virt. eigenvalues -- 4.57892 4.60375 4.63451 4.67264 4.67972 Alpha virt. eigenvalues -- 4.69876 4.72431 4.73960 4.76291 4.77574 Alpha virt. eigenvalues -- 4.79475 4.82178 4.85651 4.87048 4.90176 Alpha virt. eigenvalues -- 4.92227 5.00070 5.03270 5.04311 5.07426 Alpha virt. eigenvalues -- 5.08557 5.12078 5.13169 5.15784 5.18447 Alpha virt. eigenvalues -- 5.21266 5.24452 5.25544 5.27133 5.29856 Alpha virt. eigenvalues -- 5.32066 5.33748 5.34230 5.35682 5.37675 Alpha virt. eigenvalues -- 5.40691 5.40918 5.42904 5.48132 5.49927 Alpha virt. eigenvalues -- 5.54204 5.59722 5.60919 5.63414 5.65835 Alpha virt. eigenvalues -- 5.66743 5.67594 5.70957 5.73285 5.74555 Alpha virt. eigenvalues -- 5.78492 5.82608 6.00224 6.19650 6.21352 Alpha virt. eigenvalues -- 6.41542 6.52076 6.57714 6.60081 6.67936 Alpha virt. eigenvalues -- 6.72318 6.77938 6.90667 6.92434 6.97145 Alpha virt. eigenvalues -- 7.14508 7.22041 7.27897 7.44021 7.63538 Alpha virt. eigenvalues -- 23.36588 23.43820 23.63684 23.88199 23.91872 Alpha virt. eigenvalues -- 44.52335 44.62706 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.793812 -0.116844 -0.024672 -0.003274 -0.008762 0.061261 2 C -0.116844 5.763799 -0.241720 -0.020548 0.024438 0.163469 3 C -0.024672 -0.241720 7.014962 0.290264 0.352131 -0.318247 4 H -0.003274 -0.020548 0.290264 0.400174 -0.017845 -0.052616 5 H -0.008762 0.024438 0.352131 -0.017845 0.397017 0.010819 6 C 0.061261 0.163469 -0.318247 -0.052616 0.010819 5.792928 7 O -0.000284 0.012147 -0.049891 0.011880 -0.005722 -0.162807 8 H -0.031287 0.015601 0.002599 0.022928 -0.003416 -0.031384 9 C 0.005133 -0.027591 0.053318 -0.043879 -0.010087 -0.145811 10 H 0.000283 -0.000652 -0.015554 0.004696 -0.009569 -0.044046 11 H -0.000494 0.007587 -0.025518 -0.012150 0.001280 -0.025349 12 H 0.000155 -0.001879 0.004987 0.000134 -0.000310 -0.035359 13 C 0.055397 -0.337900 -0.207668 0.032699 -0.078006 -0.027736 14 H 0.001074 -0.047291 0.012322 -0.002513 0.000930 -0.014167 15 H -0.008877 -0.021523 -0.005377 -0.003895 -0.004401 -0.001058 16 H -0.025622 -0.007446 0.002448 0.000210 0.001152 -0.000451 17 H -0.006249 0.019293 -0.080659 0.006004 -0.005283 0.358091 7 8 9 10 11 12 1 O -0.000284 -0.031287 0.005133 0.000283 -0.000494 0.000155 2 C 0.012147 0.015601 -0.027591 -0.000652 0.007587 -0.001879 3 C -0.049891 0.002599 0.053318 -0.015554 -0.025518 0.004987 4 H 0.011880 0.022928 -0.043879 0.004696 -0.012150 0.000134 5 H -0.005722 -0.003416 -0.010087 -0.009569 0.001280 -0.000310 6 C -0.162807 -0.031384 -0.145811 -0.044046 -0.025349 -0.035359 7 O 8.757589 0.164755 0.041676 -0.003277 -0.004573 -0.008690 8 H 0.164755 0.523087 -0.025523 -0.002364 -0.000621 0.003685 9 C 0.041676 -0.025523 6.314028 0.408112 0.405021 0.404169 10 H -0.003277 -0.002364 0.408112 0.316487 0.021911 0.024783 11 H -0.004573 -0.000621 0.405021 0.021911 0.319763 0.019067 12 H -0.008690 0.003685 0.404169 0.024783 0.019067 0.300920 13 C -0.004721 0.011954 -0.006538 0.000723 -0.000204 0.000168 14 H 0.000513 -0.001039 -0.000372 0.000053 0.000238 -0.000071 15 H 0.000233 -0.000668 0.000165 0.000022 0.000025 0.000009 16 H -0.000213 0.000226 -0.000025 0.000009 0.000001 -0.000008 17 H -0.105539 0.028768 -0.050549 -0.002605 -0.003311 -0.004800 13 14 15 16 17 1 O 0.055397 0.001074 -0.008877 -0.025622 -0.006249 2 C -0.337900 -0.047291 -0.021523 -0.007446 0.019293 3 C -0.207668 0.012322 -0.005377 0.002448 -0.080659 4 H 0.032699 -0.002513 -0.003895 0.000210 0.006004 5 H -0.078006 0.000930 -0.004401 0.001152 -0.005283 6 C -0.027736 -0.014167 -0.001058 -0.000451 0.358091 7 O -0.004721 0.000513 0.000233 -0.000213 -0.105539 8 H 0.011954 -0.001039 -0.000668 0.000226 0.028768 9 C -0.006538 -0.000372 0.000165 -0.000025 -0.050549 10 H 0.000723 0.000053 0.000022 0.000009 -0.002605 11 H -0.000204 0.000238 0.000025 0.000001 -0.003311 12 H 0.000168 -0.000071 0.000009 -0.000008 -0.004800 13 C 6.449380 0.386718 0.399661 0.378540 0.004526 14 H 0.386718 0.358198 0.008485 0.018499 -0.001354 15 H 0.399661 0.008485 0.337449 0.020872 -0.000538 16 H 0.378540 0.018499 0.020872 0.319405 0.000081 17 H 0.004526 -0.001354 -0.000538 0.000081 0.466802 Mulliken charges: 1 1 O -0.690751 2 C 0.817059 3 C -0.763723 4 H 0.387731 5 H 0.355635 6 C 0.472463 7 O -0.643077 8 H 0.322701 9 C -1.321246 10 H 0.300990 11 H 0.297328 12 H 0.293039 13 C -1.056992 14 H 0.279777 15 H 0.279417 16 H 0.292324 17 H 0.377325 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.690751 2 C 0.817059 3 C -0.020357 6 C 0.849788 7 O -0.320376 9 C -0.429889 13 C -0.205475 APT charges: 1 1 O -0.527364 2 C 0.935470 3 C -0.856461 4 H 0.513549 5 H 0.429744 6 C 0.384080 7 O -0.892006 8 H 0.574975 9 C -2.209106 10 H 0.488012 11 H 0.382343 12 H 0.706796 13 C -2.006930 14 H 0.269293 15 H 0.474843 16 H 0.809972 17 H 0.522789 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.527364 2 C 0.935470 3 C 0.086832 6 C 0.906869 7 O -0.317031 9 C -0.631954 13 C -0.452821 Electronic spatial extent (au): = 944.9435 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2047 Y= -4.6993 Z= 1.0867 Tot= 4.9715 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0407 YY= -49.8092 ZZ= -43.0086 XY= -1.0783 XZ= 1.4666 YZ= 1.7228 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9122 YY= -3.8564 ZZ= 2.9442 XY= -1.0783 XZ= 1.4666 YZ= 1.7228 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.3795 YYY= -52.7532 ZZZ= 12.1711 XYY= -2.6297 XXY= -30.7507 XXZ= 9.4481 XZZ= -4.4624 YZZ= -15.7056 YYZ= 6.3478 XYZ= 2.6035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -803.5816 YYYY= -292.6508 ZZZZ= -109.9222 XXXY= -10.4930 XXXZ= 5.2809 YYYX= -0.3812 YYYZ= 20.8089 ZZZX= 4.0204 ZZZY= 19.9556 XXYY= -214.4406 XXZZ= -156.2328 YYZZ= -71.9142 XXYZ= 14.7798 YYXZ= 3.2607 ZZXY= -2.1922 N-N= 3.182653200329D+02 E-N=-1.447005345721D+03 KE= 3.453237431934D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.669 1.228 85.006 0.602 -4.140 73.857 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000029955 -0.000061862 0.000165952 2 6 -0.000005151 0.000028237 0.000071208 3 6 -0.000017248 0.000015037 0.000053812 4 1 0.000043694 -0.000074021 0.000070593 5 1 -0.000006463 0.000024210 0.000119070 6 6 -0.000020249 0.000055686 -0.000005918 7 8 -0.000013173 -0.000036531 -0.000120068 8 1 -0.000045026 0.000015034 -0.000094444 9 6 -0.000033612 -0.000006350 0.000003358 10 1 0.000020526 -0.000089956 0.000047403 11 1 -0.000010719 0.000078568 0.000097279 12 1 -0.000017398 0.000032910 -0.000062125 13 6 0.000032616 -0.000225494 0.000106975 14 1 0.000143082 -0.000244177 -0.000420559 15 1 0.000126098 0.000399110 -0.000107207 16 1 -0.000109621 -0.000052310 0.000122291 17 1 -0.000057401 0.000141909 -0.000047621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420559 RMS 0.000116716 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 40 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09963 NET REACTION COORDINATE UP TO THIS POINT = 4.48992 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.600147 1.522524 -0.570593 2 6 0 1.419344 0.354351 -0.289202 3 6 0 0.095067 -0.304023 -0.597010 4 1 0 -0.140857 -0.146952 -1.651607 5 1 0 0.136814 -1.373184 -0.395082 6 6 0 -1.016329 0.339402 0.246160 7 8 0 -1.195722 1.700315 -0.106610 8 1 0 -0.325368 2.089068 -0.263151 9 6 0 -2.339164 -0.368410 0.041794 10 1 0 -2.623190 -0.326741 -1.010260 11 1 0 -2.269168 -1.411247 0.348517 12 1 0 -3.115796 0.117197 0.631103 13 6 0 2.451074 -0.455820 0.435899 14 1 0 2.045908 -0.730167 1.413703 15 1 0 2.639736 -1.386897 -0.099500 16 1 0 3.369620 0.109323 0.561632 17 1 0 -0.732118 0.271261 1.304208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215113 0.000000 3 C 2.366904 1.510599 0.000000 4 H 2.643262 2.131122 1.092020 0.000000 5 H 3.249195 2.154175 1.088862 1.777526 0.000000 6 C 2.985433 2.493860 1.536272 2.145813 2.161916 7 O 2.839679 2.946783 2.433928 2.629098 3.362330 8 H 2.030542 2.460476 2.452573 2.638493 3.495455 9 C 4.412348 3.841656 2.517478 2.783739 2.707563 10 H 4.631379 4.162438 2.749585 2.570142 3.015147 11 H 4.942001 4.138737 2.776612 3.182554 2.518559 12 H 5.065484 4.633648 3.463428 3.759096 3.722064 13 C 2.377172 1.498871 2.576957 3.342332 2.624478 14 H 3.034921 2.113917 2.833786 3.810277 2.707364 15 H 3.125284 2.134781 2.809888 3.417337 2.520352 16 H 2.531818 2.141853 3.498000 4.157830 3.682956 17 H 3.243454 2.678552 2.151701 3.043244 2.519291 6 7 8 9 10 6 C 0.000000 7 O 1.417291 0.000000 8 H 1.948887 0.965997 0.000000 9 C 1.514152 2.368355 3.191797 0.000000 10 H 2.145773 2.638789 3.416767 1.090516 0.000000 11 H 2.155192 3.322837 4.050272 1.089260 1.774192 12 H 2.146000 2.595605 3.531920 1.089154 1.770258 13 C 3.562479 4.271107 3.830634 4.807217 5.277897 14 H 3.447380 4.327443 4.047577 4.608889 5.276252 15 H 4.057881 4.923583 4.571756 5.083967 5.445347 16 H 4.403295 4.880589 4.272305 5.752276 6.210859 17 H 1.097672 2.060954 2.434437 2.141370 3.048036 11 12 13 14 15 11 H 0.000000 12 H 1.769964 0.000000 13 C 4.816759 5.599687 0.000000 14 H 4.496485 5.289015 1.093402 0.000000 15 H 4.929366 5.993515 1.090482 1.753200 0.000000 16 H 5.844099 6.485793 1.085782 1.784091 1.791229 17 H 2.471175 2.481679 3.378656 2.955042 4.011145 16 17 16 H 0.000000 17 H 4.171558 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8279281 1.6823919 1.3719713 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.2537275584 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.600147 1.522524 -0.570593 2 C 2 1.9255 1.100 1.419344 0.354351 -0.289202 3 C 3 1.9255 1.100 0.095067 -0.304023 -0.597010 4 H 4 1.4430 1.100 -0.140857 -0.146952 -1.651607 5 H 5 1.4430 1.100 0.136814 -1.373184 -0.395082 6 C 6 1.9255 1.100 -1.016329 0.339402 0.246160 7 O 7 1.7500 1.100 -1.195722 1.700315 -0.106610 8 H 8 1.4430 1.100 -0.325368 2.089068 -0.263151 9 C 9 1.9255 1.100 -2.339164 -0.368410 0.041794 10 H 10 1.4430 1.100 -2.623190 -0.326741 -1.010260 11 H 11 1.4430 1.100 -2.269168 -1.411247 0.348517 12 H 12 1.4430 1.100 -3.115796 0.117197 0.631103 13 C 13 1.9255 1.100 2.451074 -0.455820 0.435899 14 H 14 1.4430 1.100 2.045908 -0.730167 1.413703 15 H 15 1.4430 1.100 2.639736 -1.386897 -0.099500 16 H 16 1.4430 1.100 3.369620 0.109323 0.561632 17 H 17 1.4430 1.100 -0.732118 0.271261 1.304208 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.48D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001791 0.001277 0.001618 Rot= 1.000000 0.000040 0.000605 -0.000113 Ang= 0.07 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5250987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1305. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1019 338. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1305. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1305 844. Error on total polarization charges = 0.01147 SCF Done: E(RM062X) = -346.997855149 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.93884687D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63462 -19.62290 -10.64386 -10.59937 -10.54613 Alpha occ. eigenvalues -- -10.54296 -10.52676 -1.18801 -1.14677 -0.89969 Alpha occ. eigenvalues -- -0.85122 -0.80074 -0.68744 -0.63260 -0.60047 Alpha occ. eigenvalues -- -0.55893 -0.55701 -0.52783 -0.50327 -0.48917 Alpha occ. eigenvalues -- -0.46235 -0.45533 -0.45183 -0.44080 -0.42712 Alpha occ. eigenvalues -- -0.40821 -0.35274 -0.33448 Alpha virt. eigenvalues -- 0.00654 0.01330 0.03213 0.03595 0.03778 Alpha virt. eigenvalues -- 0.05831 0.06299 0.07038 0.07472 0.08293 Alpha virt. eigenvalues -- 0.09302 0.10254 0.10796 0.12341 0.12467 Alpha virt. eigenvalues -- 0.13785 0.13977 0.14731 0.15363 0.16428 Alpha virt. eigenvalues -- 0.17665 0.18221 0.18509 0.19750 0.20008 Alpha virt. eigenvalues -- 0.21303 0.21693 0.22005 0.23664 0.24020 Alpha virt. eigenvalues -- 0.24886 0.25218 0.25864 0.26184 0.26700 Alpha virt. eigenvalues -- 0.27136 0.27425 0.27763 0.28208 0.29057 Alpha virt. eigenvalues -- 0.29235 0.30406 0.30552 0.30937 0.31511 Alpha virt. eigenvalues -- 0.31796 0.32393 0.32712 0.33356 0.33724 Alpha virt. eigenvalues -- 0.34373 0.34978 0.35981 0.36944 0.37474 Alpha virt. eigenvalues -- 0.37932 0.38492 0.38848 0.39745 0.40183 Alpha virt. eigenvalues -- 0.40872 0.41580 0.42081 0.42708 0.42871 Alpha virt. eigenvalues -- 0.43818 0.44184 0.44792 0.45278 0.45720 Alpha virt. eigenvalues -- 0.46885 0.47229 0.47631 0.48179 0.48697 Alpha virt. eigenvalues -- 0.50160 0.50773 0.51305 0.51591 0.53160 Alpha virt. eigenvalues -- 0.53595 0.54119 0.55337 0.56664 0.57887 Alpha virt. eigenvalues -- 0.58010 0.59320 0.59669 0.60578 0.61401 Alpha virt. eigenvalues -- 0.62293 0.62483 0.63656 0.65337 0.65555 Alpha virt. eigenvalues -- 0.67919 0.68187 0.68503 0.69580 0.69842 Alpha virt. eigenvalues -- 0.70412 0.71210 0.71381 0.71660 0.73583 Alpha virt. eigenvalues -- 0.73833 0.74920 0.75018 0.75777 0.76879 Alpha virt. eigenvalues -- 0.77355 0.78003 0.78787 0.79529 0.80195 Alpha virt. eigenvalues -- 0.80908 0.81944 0.83035 0.83742 0.85210 Alpha virt. eigenvalues -- 0.88386 0.89280 0.90969 0.91303 0.94199 Alpha virt. eigenvalues -- 0.95392 0.95724 0.97377 0.98602 0.99157 Alpha virt. eigenvalues -- 1.00450 1.02154 1.03576 1.05590 1.06704 Alpha virt. eigenvalues -- 1.08980 1.09714 1.12167 1.13791 1.15038 Alpha virt. eigenvalues -- 1.15662 1.17154 1.18576 1.20825 1.21755 Alpha virt. eigenvalues -- 1.23522 1.24437 1.24726 1.26785 1.27180 Alpha virt. eigenvalues -- 1.28241 1.29240 1.30519 1.31233 1.33776 Alpha virt. eigenvalues -- 1.35233 1.35913 1.36973 1.38248 1.40103 Alpha virt. eigenvalues -- 1.40680 1.41154 1.44873 1.45524 1.45958 Alpha virt. eigenvalues -- 1.47636 1.49898 1.51817 1.52650 1.55609 Alpha virt. eigenvalues -- 1.56797 1.59454 1.60938 1.62833 1.63375 Alpha virt. eigenvalues -- 1.65186 1.65515 1.67334 1.67733 1.68458 Alpha virt. eigenvalues -- 1.69309 1.70468 1.72214 1.75372 1.75622 Alpha virt. eigenvalues -- 1.77893 1.79332 1.85279 1.86993 1.90193 Alpha virt. eigenvalues -- 1.90921 1.92849 1.94807 1.96895 2.02526 Alpha virt. eigenvalues -- 2.03368 2.04639 2.10037 2.11886 2.14027 Alpha virt. eigenvalues -- 2.14468 2.18276 2.21171 2.22920 2.24364 Alpha virt. eigenvalues -- 2.28722 2.30755 2.33743 2.35142 2.37753 Alpha virt. eigenvalues -- 2.41535 2.46031 2.49562 2.56560 2.57399 Alpha virt. eigenvalues -- 2.61842 2.64801 2.68472 2.72146 2.73469 Alpha virt. eigenvalues -- 2.75633 2.76994 2.79961 2.81286 2.83046 Alpha virt. eigenvalues -- 2.84580 2.87708 2.88798 2.89197 2.91595 Alpha virt. eigenvalues -- 2.92735 2.94772 2.95429 2.96860 2.97221 Alpha virt. eigenvalues -- 3.01401 3.02315 3.04441 3.06278 3.08015 Alpha virt. eigenvalues -- 3.09003 3.09676 3.11028 3.12885 3.14370 Alpha virt. eigenvalues -- 3.15487 3.16229 3.17336 3.20975 3.21747 Alpha virt. eigenvalues -- 3.22829 3.24662 3.26310 3.26472 3.27789 Alpha virt. eigenvalues -- 3.28891 3.32314 3.34477 3.36072 3.37847 Alpha virt. eigenvalues -- 3.38531 3.39098 3.41047 3.41458 3.42163 Alpha virt. eigenvalues -- 3.45317 3.47232 3.48457 3.49165 3.50442 Alpha virt. eigenvalues -- 3.53029 3.53671 3.54801 3.55074 3.57349 Alpha virt. eigenvalues -- 3.58483 3.60329 3.61454 3.62159 3.63795 Alpha virt. eigenvalues -- 3.66188 3.69864 3.71496 3.72923 3.75019 Alpha virt. eigenvalues -- 3.76589 3.79866 3.82962 3.83970 3.86545 Alpha virt. eigenvalues -- 3.87129 3.89566 3.91418 3.93097 3.95150 Alpha virt. eigenvalues -- 3.97529 3.98168 3.98766 4.01187 4.02250 Alpha virt. eigenvalues -- 4.02785 4.05810 4.06098 4.08243 4.08983 Alpha virt. eigenvalues -- 4.10156 4.10608 4.11663 4.12800 4.14543 Alpha virt. eigenvalues -- 4.15987 4.18125 4.19407 4.20930 4.23488 Alpha virt. eigenvalues -- 4.24198 4.25355 4.27619 4.30599 4.31691 Alpha virt. eigenvalues -- 4.34030 4.34712 4.38231 4.41071 4.43493 Alpha virt. eigenvalues -- 4.44584 4.46654 4.48986 4.52948 4.53832 Alpha virt. eigenvalues -- 4.58045 4.60469 4.63433 4.67318 4.68019 Alpha virt. eigenvalues -- 4.69929 4.72459 4.73948 4.76397 4.77575 Alpha virt. eigenvalues -- 4.79634 4.82134 4.85665 4.87121 4.90133 Alpha virt. eigenvalues -- 4.92227 5.00085 5.03282 5.04402 5.07434 Alpha virt. eigenvalues -- 5.08561 5.12076 5.13191 5.15820 5.18415 Alpha virt. eigenvalues -- 5.21385 5.24460 5.25540 5.27124 5.29943 Alpha virt. eigenvalues -- 5.32095 5.33898 5.34188 5.35733 5.37697 Alpha virt. eigenvalues -- 5.40740 5.41040 5.42926 5.48188 5.50024 Alpha virt. eigenvalues -- 5.54352 5.59602 5.60886 5.63344 5.65884 Alpha virt. eigenvalues -- 5.66829 5.67655 5.70964 5.73264 5.74483 Alpha virt. eigenvalues -- 5.78483 5.82705 6.00227 6.19594 6.21361 Alpha virt. eigenvalues -- 6.41596 6.52071 6.57750 6.60003 6.67882 Alpha virt. eigenvalues -- 6.72342 6.78162 6.90554 6.92447 6.97161 Alpha virt. eigenvalues -- 7.14528 7.22135 7.27898 7.44046 7.63576 Alpha virt. eigenvalues -- 23.36739 23.43831 23.63515 23.88424 23.91932 Alpha virt. eigenvalues -- 44.52245 44.62680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.795688 -0.113252 -0.026599 -0.002965 -0.009004 0.061284 2 C -0.113252 5.757459 -0.232951 -0.021765 0.024034 0.164288 3 C -0.026599 -0.232951 7.012704 0.293997 0.352813 -0.322025 4 H -0.002965 -0.021765 0.293997 0.398906 -0.016962 -0.054252 5 H -0.009004 0.024034 0.352813 -0.016962 0.393578 0.011448 6 C 0.061284 0.164288 -0.322025 -0.054252 0.011448 5.798373 7 O -0.000367 0.012013 -0.050724 0.012254 -0.005601 -0.162481 8 H -0.033383 0.016535 0.002190 0.023061 -0.003615 -0.032221 9 C 0.005044 -0.026716 0.051529 -0.043249 -0.009834 -0.146168 10 H 0.000294 -0.000613 -0.015504 0.004595 -0.009560 -0.044042 11 H -0.000489 0.007527 -0.025579 -0.012092 0.001336 -0.025086 12 H 0.000155 -0.001901 0.005281 0.000128 -0.000320 -0.035849 13 C 0.055899 -0.344647 -0.206526 0.031213 -0.078592 -0.030366 14 H 0.001395 -0.047834 0.011480 -0.002587 0.000969 -0.013483 15 H -0.008893 -0.020934 -0.006115 -0.003968 -0.003970 -0.001098 16 H -0.026375 -0.006559 0.002760 0.000152 0.001254 -0.000549 17 H -0.006415 0.017585 -0.078338 0.005671 -0.005103 0.358124 7 8 9 10 11 12 1 O -0.000367 -0.033383 0.005044 0.000294 -0.000489 0.000155 2 C 0.012013 0.016535 -0.026716 -0.000613 0.007527 -0.001901 3 C -0.050724 0.002190 0.051529 -0.015504 -0.025579 0.005281 4 H 0.012254 0.023061 -0.043249 0.004595 -0.012092 0.000128 5 H -0.005601 -0.003615 -0.009834 -0.009560 0.001336 -0.000320 6 C -0.162481 -0.032221 -0.146168 -0.044042 -0.025086 -0.035849 7 O 8.758082 0.164770 0.041256 -0.003485 -0.004499 -0.008689 8 H 0.164770 0.524310 -0.025377 -0.002303 -0.000633 0.003647 9 C 0.041256 -0.025377 6.313752 0.408048 0.405189 0.404270 10 H -0.003485 -0.002303 0.408048 0.316506 0.021906 0.024796 11 H -0.004499 -0.000633 0.405189 0.021906 0.319438 0.019095 12 H -0.008689 0.003647 0.404270 0.024796 0.019095 0.300942 13 C -0.004326 0.012070 -0.006368 0.000742 -0.000238 0.000172 14 H 0.000412 -0.000986 -0.000382 0.000048 0.000245 -0.000068 15 H 0.000226 -0.000684 0.000149 0.000019 0.000028 0.000009 16 H -0.000184 0.000234 -0.000028 0.000009 0.000002 -0.000008 17 H -0.105270 0.028745 -0.049398 -0.002504 -0.003528 -0.004764 13 14 15 16 17 1 O 0.055899 0.001395 -0.008893 -0.026375 -0.006415 2 C -0.344647 -0.047834 -0.020934 -0.006559 0.017585 3 C -0.206526 0.011480 -0.006115 0.002760 -0.078338 4 H 0.031213 -0.002587 -0.003968 0.000152 0.005671 5 H -0.078592 0.000969 -0.003970 0.001254 -0.005103 6 C -0.030366 -0.013483 -0.001098 -0.000549 0.358124 7 O -0.004326 0.000412 0.000226 -0.000184 -0.105270 8 H 0.012070 -0.000986 -0.000684 0.000234 0.028745 9 C -0.006368 -0.000382 0.000149 -0.000028 -0.049398 10 H 0.000742 0.000048 0.000019 0.000009 -0.002504 11 H -0.000238 0.000245 0.000028 0.000002 -0.003528 12 H 0.000172 -0.000068 0.000009 -0.000008 -0.004764 13 C 6.462087 0.388004 0.398290 0.377057 0.004414 14 H 0.388004 0.356356 0.008782 0.018847 -0.001294 15 H 0.398290 0.008782 0.336015 0.020944 -0.000451 16 H 0.377057 0.018847 0.020944 0.319014 0.000084 17 H 0.004414 -0.001294 -0.000451 0.000084 0.465129 Mulliken charges: 1 1 O -0.692018 2 C 0.817730 3 C -0.768393 4 H 0.387863 5 H 0.357128 6 C 0.474104 7 O -0.643388 8 H 0.323640 9 C -1.321716 10 H 0.301047 11 H 0.297376 12 H 0.293106 13 C -1.058886 14 H 0.280096 15 H 0.281651 16 H 0.293348 17 H 0.377313 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.692018 2 C 0.817730 3 C -0.023402 6 C 0.851417 7 O -0.319748 9 C -0.430187 13 C -0.203792 Electronic spatial extent (au): = 945.5745 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2232 Y= -4.7048 Z= 1.0787 Tot= 4.9795 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0226 YY= -49.8258 ZZ= -42.9834 XY= -1.0770 XZ= 1.3788 YZ= 1.7101 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9213 YY= -3.8819 ZZ= 2.9606 XY= -1.0770 XZ= 1.3788 YZ= 1.7101 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1173 YYY= -52.8421 ZZZ= 11.9826 XYY= -2.5652 XXY= -30.8224 XXZ= 9.3664 XZZ= -4.3436 YZZ= -15.7131 YYZ= 6.3048 XYZ= 2.4770 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.6897 YYYY= -293.5741 ZZZZ= -109.0016 XXXY= -10.0076 XXXZ= 4.6065 YYYX= 0.1364 YYYZ= 20.7090 ZZZX= 3.4077 ZZZY= 19.9520 XXYY= -214.7773 XXZZ= -156.1662 YYZZ= -71.6388 XXYZ= 14.8640 YYXZ= 2.8564 ZZXY= -1.9694 N-N= 3.182537275584D+02 E-N=-1.446985892315D+03 KE= 3.453251081095D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.654 1.181 85.054 0.633 -4.073 73.791 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000032305 -0.000007405 0.000154120 2 6 -0.000007716 0.000018784 0.000070739 3 6 -0.000007253 0.000004724 0.000058950 4 1 0.000042338 -0.000066055 0.000058379 5 1 -0.000003789 0.000014806 0.000114849 6 6 -0.000026429 0.000045414 -0.000010710 7 8 -0.000027234 -0.000010793 -0.000116315 8 1 -0.000039155 0.000014284 -0.000082672 9 6 -0.000023653 0.000000932 0.000004970 10 1 0.000016198 -0.000084232 0.000020450 11 1 -0.000011327 0.000053459 0.000092880 12 1 -0.000027373 0.000037991 -0.000058569 13 6 0.000048654 -0.000144463 0.000033077 14 1 0.000109657 -0.000233094 -0.000273468 15 1 0.000122510 0.000253282 -0.000140970 16 1 -0.000072579 -0.000026163 0.000098718 17 1 -0.000060542 0.000128528 -0.000024428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273468 RMS 0.000089577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 40 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09968 NET REACTION COORDINATE UP TO THIS POINT = 4.58961 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.596509 1.525683 -0.556164 2 6 0 1.418867 0.355256 -0.282057 3 6 0 0.095203 -0.304321 -0.590690 4 1 0 -0.136809 -0.153049 -1.647108 5 1 0 0.136658 -1.372543 -0.383608 6 6 0 -1.019378 0.343334 0.244824 7 8 0 -1.199685 1.701487 -0.118159 8 1 0 -0.328703 2.090521 -0.270915 9 6 0 -2.340706 -0.367769 0.042441 10 1 0 -2.622082 -0.334834 -1.010685 11 1 0 -2.270207 -1.408070 0.357689 12 1 0 -3.119464 0.121564 0.625891 13 6 0 2.455282 -0.458641 0.432077 14 1 0 2.050205 -0.755675 1.403390 15 1 0 2.653142 -1.377876 -0.120940 16 1 0 3.368926 0.111688 0.569930 17 1 0 -0.737757 0.283243 1.304083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215151 0.000000 3 C 2.367283 1.510756 0.000000 4 H 2.648148 2.131165 1.092122 0.000000 5 H 3.249716 2.153987 1.088898 1.777183 0.000000 6 C 2.980335 2.494551 1.536174 2.145864 2.162309 7 O 2.835746 2.948901 2.433780 2.628058 3.362430 8 H 2.026536 2.462777 2.453002 2.639002 3.496008 9 C 4.409666 3.842194 2.517644 2.785290 2.707105 10 H 4.632993 4.163700 2.749721 2.571899 3.013422 11 H 4.938980 4.138582 2.777201 3.185228 2.518687 12 H 5.060554 4.634159 3.463457 3.760076 3.722066 13 C 2.377321 1.498857 2.576789 3.336964 2.622322 14 H 3.041428 2.115061 2.828799 3.801542 2.689898 15 H 3.120344 2.133808 2.813581 3.407816 2.530161 16 H 2.531587 2.141947 3.498195 4.156383 3.682355 17 H 3.233106 2.678069 2.151562 3.043191 2.520819 6 7 8 9 10 6 C 0.000000 7 O 1.417338 0.000000 8 H 1.948251 0.966071 0.000000 9 C 1.514112 2.368447 3.192106 0.000000 10 H 2.145897 2.639397 3.418947 1.090565 0.000000 11 H 2.155163 3.322919 4.050274 1.089301 1.774287 12 H 2.145870 2.595249 3.531204 1.089186 1.770330 13 C 3.570923 4.281086 3.839661 4.812647 5.279821 14 H 3.460120 4.349085 4.069807 4.613323 5.275901 15 H 4.072315 4.932217 4.576426 5.097600 5.450465 16 H 4.406424 4.886015 4.277297 5.753957 6.212078 17 H 1.097702 2.060962 2.431913 2.141262 3.048089 11 12 13 14 15 11 H 0.000000 12 H 1.770014 0.000000 13 C 4.820497 5.608208 0.000000 14 H 4.492780 5.300899 1.093510 0.000000 15 H 4.946652 6.010745 1.090857 1.753354 0.000000 16 H 5.844188 6.488640 1.085829 1.784937 1.791214 17 H 2.470750 2.481655 3.392091 2.976902 4.035865 16 17 16 H 0.000000 17 H 4.175316 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8356143 1.6817302 1.3693357 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.2222022870 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.596509 1.525683 -0.556164 2 C 2 1.9255 1.100 1.418867 0.355256 -0.282057 3 C 3 1.9255 1.100 0.095203 -0.304321 -0.590690 4 H 4 1.4430 1.100 -0.136809 -0.153049 -1.647108 5 H 5 1.4430 1.100 0.136658 -1.372543 -0.383608 6 C 6 1.9255 1.100 -1.019378 0.343334 0.244824 7 O 7 1.7500 1.100 -1.199685 1.701487 -0.118159 8 H 8 1.4430 1.100 -0.328703 2.090521 -0.270915 9 C 9 1.9255 1.100 -2.340706 -0.367769 0.042441 10 H 10 1.4430 1.100 -2.622082 -0.334834 -1.010685 11 H 11 1.4430 1.100 -2.270207 -1.408070 0.357689 12 H 12 1.4430 1.100 -3.119464 0.121564 0.625891 13 C 13 1.9255 1.100 2.455282 -0.458641 0.432077 14 H 14 1.4430 1.100 2.050205 -0.755675 1.403390 15 H 15 1.4430 1.100 2.653142 -1.377876 -0.120940 16 H 16 1.4430 1.100 3.368926 0.111688 0.569930 17 H 17 1.4430 1.100 -0.737757 0.283243 1.304083 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.47D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001969 0.001330 0.001803 Rot= 1.000000 -0.000088 0.000673 -0.000146 Ang= -0.08 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5227200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1314. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1238 113. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1314. Iteration 1 A^-1*A deviation from orthogonality is 9.81D-16 for 1305 1005. Error on total polarization charges = 0.01147 SCF Done: E(RM062X) = -346.997908626 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.93789157D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63468 -19.62270 -10.64391 -10.59923 -10.54612 Alpha occ. eigenvalues -- -10.54303 -10.52671 -1.18805 -1.14658 -0.89962 Alpha occ. eigenvalues -- -0.85122 -0.80069 -0.68728 -0.63262 -0.60042 Alpha occ. eigenvalues -- -0.55883 -0.55694 -0.52776 -0.50335 -0.48916 Alpha occ. eigenvalues -- -0.46223 -0.45539 -0.45173 -0.44067 -0.42711 Alpha occ. eigenvalues -- -0.40827 -0.35260 -0.33445 Alpha virt. eigenvalues -- 0.00657 0.01333 0.03212 0.03589 0.03789 Alpha virt. eigenvalues -- 0.05835 0.06290 0.07041 0.07471 0.08283 Alpha virt. eigenvalues -- 0.09297 0.10237 0.10811 0.12335 0.12442 Alpha virt. eigenvalues -- 0.13790 0.13969 0.14724 0.15379 0.16420 Alpha virt. eigenvalues -- 0.17658 0.18206 0.18529 0.19740 0.20059 Alpha virt. eigenvalues -- 0.21303 0.21695 0.21996 0.23650 0.24021 Alpha virt. eigenvalues -- 0.24872 0.25197 0.25867 0.26260 0.26657 Alpha virt. eigenvalues -- 0.27118 0.27427 0.27748 0.28166 0.29082 Alpha virt. eigenvalues -- 0.29263 0.30398 0.30583 0.30907 0.31468 Alpha virt. eigenvalues -- 0.31787 0.32410 0.32698 0.33415 0.33664 Alpha virt. eigenvalues -- 0.34358 0.34996 0.35961 0.36945 0.37487 Alpha virt. eigenvalues -- 0.37956 0.38477 0.38837 0.39720 0.40145 Alpha virt. eigenvalues -- 0.40834 0.41590 0.42053 0.42726 0.42918 Alpha virt. eigenvalues -- 0.43800 0.44169 0.44830 0.45296 0.45674 Alpha virt. eigenvalues -- 0.46892 0.47263 0.47682 0.48181 0.48570 Alpha virt. eigenvalues -- 0.50137 0.50754 0.51242 0.51520 0.53172 Alpha virt. eigenvalues -- 0.53590 0.54149 0.55361 0.56665 0.57800 Alpha virt. eigenvalues -- 0.58143 0.59320 0.59642 0.60600 0.61453 Alpha virt. eigenvalues -- 0.62292 0.62481 0.63584 0.65333 0.65551 Alpha virt. eigenvalues -- 0.67897 0.68202 0.68462 0.69575 0.69822 Alpha virt. eigenvalues -- 0.70494 0.71183 0.71339 0.71660 0.73557 Alpha virt. eigenvalues -- 0.73812 0.74922 0.75017 0.75802 0.76855 Alpha virt. eigenvalues -- 0.77281 0.77999 0.78719 0.79466 0.80148 Alpha virt. eigenvalues -- 0.80992 0.81933 0.83040 0.83766 0.85285 Alpha virt. eigenvalues -- 0.88456 0.89270 0.91010 0.91266 0.94372 Alpha virt. eigenvalues -- 0.95274 0.95727 0.97475 0.98692 0.99200 Alpha virt. eigenvalues -- 1.00418 1.02102 1.03477 1.05530 1.06673 Alpha virt. eigenvalues -- 1.08995 1.09704 1.12111 1.13854 1.15039 Alpha virt. eigenvalues -- 1.15649 1.17152 1.18558 1.20818 1.21782 Alpha virt. eigenvalues -- 1.23548 1.24413 1.24692 1.26778 1.27111 Alpha virt. eigenvalues -- 1.28134 1.29410 1.30483 1.31205 1.33831 Alpha virt. eigenvalues -- 1.35162 1.35863 1.36989 1.38225 1.40178 Alpha virt. eigenvalues -- 1.40714 1.41232 1.44876 1.45424 1.45969 Alpha virt. eigenvalues -- 1.47503 1.49773 1.51886 1.52651 1.55808 Alpha virt. eigenvalues -- 1.56786 1.59412 1.60783 1.62753 1.63504 Alpha virt. eigenvalues -- 1.65147 1.65630 1.67360 1.67781 1.68511 Alpha virt. eigenvalues -- 1.69289 1.70464 1.72114 1.75396 1.75649 Alpha virt. eigenvalues -- 1.77853 1.79277 1.85278 1.87047 1.90163 Alpha virt. eigenvalues -- 1.90977 1.92896 1.94772 1.96875 2.02553 Alpha virt. eigenvalues -- 2.03434 2.04650 2.10068 2.11961 2.14061 Alpha virt. eigenvalues -- 2.14518 2.18321 2.21211 2.22783 2.24324 Alpha virt. eigenvalues -- 2.28949 2.30800 2.33450 2.35116 2.37644 Alpha virt. eigenvalues -- 2.41649 2.45935 2.49578 2.56565 2.57556 Alpha virt. eigenvalues -- 2.61902 2.64796 2.68517 2.72155 2.73513 Alpha virt. eigenvalues -- 2.75584 2.76793 2.80045 2.81252 2.82992 Alpha virt. eigenvalues -- 2.84666 2.87997 2.88822 2.89102 2.91590 Alpha virt. eigenvalues -- 2.92829 2.94786 2.95416 2.96843 2.97168 Alpha virt. eigenvalues -- 3.01466 3.02203 3.04454 3.06235 3.08109 Alpha virt. eigenvalues -- 3.09020 3.09640 3.10976 3.12909 3.14397 Alpha virt. eigenvalues -- 3.15484 3.16153 3.17401 3.20935 3.21700 Alpha virt. eigenvalues -- 3.22904 3.24669 3.26361 3.26522 3.27890 Alpha virt. eigenvalues -- 3.28740 3.32182 3.34426 3.36088 3.37690 Alpha virt. eigenvalues -- 3.38517 3.39126 3.40964 3.41501 3.42138 Alpha virt. eigenvalues -- 3.45392 3.47263 3.48402 3.49186 3.50448 Alpha virt. eigenvalues -- 3.53124 3.53660 3.54827 3.54974 3.57322 Alpha virt. eigenvalues -- 3.58335 3.60417 3.61396 3.62253 3.63642 Alpha virt. eigenvalues -- 3.66304 3.69844 3.71276 3.72905 3.75017 Alpha virt. eigenvalues -- 3.76566 3.79795 3.83115 3.83937 3.86556 Alpha virt. eigenvalues -- 3.87280 3.89494 3.91383 3.92982 3.95159 Alpha virt. eigenvalues -- 3.97643 3.98025 3.98852 4.01173 4.02254 Alpha virt. eigenvalues -- 4.02789 4.05824 4.05950 4.08187 4.09052 Alpha virt. eigenvalues -- 4.10171 4.10716 4.11619 4.12875 4.14567 Alpha virt. eigenvalues -- 4.15941 4.18025 4.19428 4.20905 4.23435 Alpha virt. eigenvalues -- 4.24184 4.25382 4.27553 4.30539 4.31650 Alpha virt. eigenvalues -- 4.33935 4.34783 4.38145 4.41127 4.43313 Alpha virt. eigenvalues -- 4.44741 4.46777 4.49049 4.52998 4.53906 Alpha virt. eigenvalues -- 4.58185 4.60550 4.63396 4.67365 4.68044 Alpha virt. eigenvalues -- 4.69956 4.72466 4.73948 4.76455 4.77553 Alpha virt. eigenvalues -- 4.79812 4.82063 4.85640 4.87186 4.90063 Alpha virt. eigenvalues -- 4.92201 5.00084 5.03279 5.04455 5.07416 Alpha virt. eigenvalues -- 5.08485 5.12039 5.13173 5.15840 5.18369 Alpha virt. eigenvalues -- 5.21436 5.24412 5.25510 5.27088 5.29992 Alpha virt. eigenvalues -- 5.32098 5.34029 5.34085 5.35742 5.37689 Alpha virt. eigenvalues -- 5.40740 5.41093 5.42915 5.48207 5.50100 Alpha virt. eigenvalues -- 5.54482 5.59464 5.60831 5.63241 5.65908 Alpha virt. eigenvalues -- 5.66846 5.67680 5.70938 5.73219 5.74397 Alpha virt. eigenvalues -- 5.78466 5.82796 6.00208 6.19502 6.21334 Alpha virt. eigenvalues -- 6.41634 6.52057 6.57758 6.59903 6.67800 Alpha virt. eigenvalues -- 6.72372 6.78403 6.90430 6.92462 6.97166 Alpha virt. eigenvalues -- 7.14532 7.22225 7.27898 7.44066 7.63606 Alpha virt. eigenvalues -- 23.36827 23.43784 23.63305 23.88458 23.91935 Alpha virt. eigenvalues -- 44.52143 44.62645 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.797707 -0.109542 -0.028434 -0.002559 -0.009259 0.061288 2 C -0.109542 5.750399 -0.223276 -0.023243 0.023835 0.164321 3 C -0.028434 -0.223276 7.006732 0.297983 0.353140 -0.324583 4 H -0.002559 -0.023243 0.297983 0.397964 -0.015820 -0.056310 5 H -0.009259 0.023835 0.353140 -0.015820 0.390128 0.012061 6 C 0.061288 0.164321 -0.324583 -0.056310 0.012061 5.803710 7 O -0.000476 0.011802 -0.051484 0.012669 -0.005509 -0.162061 8 H -0.035687 0.017490 0.001748 0.023213 -0.003793 -0.033139 9 C 0.004941 -0.025735 0.049705 -0.042516 -0.009682 -0.146774 10 H 0.000303 -0.000565 -0.015466 0.004453 -0.009549 -0.044047 11 H -0.000481 0.007434 -0.025567 -0.012034 0.001405 -0.024874 12 H 0.000155 -0.001914 0.005557 0.000135 -0.000334 -0.036342 13 C 0.056181 -0.349974 -0.204439 0.029583 -0.078944 -0.032823 14 H 0.001678 -0.048329 0.010571 -0.002655 0.001002 -0.012779 15 H -0.008850 -0.020564 -0.006901 -0.004029 -0.003622 -0.001115 16 H -0.027035 -0.005877 0.003039 0.000085 0.001353 -0.000658 17 H -0.006533 0.015736 -0.075893 0.005309 -0.004814 0.358201 7 8 9 10 11 12 1 O -0.000476 -0.035687 0.004941 0.000303 -0.000481 0.000155 2 C 0.011802 0.017490 -0.025735 -0.000565 0.007434 -0.001914 3 C -0.051484 0.001748 0.049705 -0.015466 -0.025567 0.005557 4 H 0.012669 0.023213 -0.042516 0.004453 -0.012034 0.000135 5 H -0.005509 -0.003793 -0.009682 -0.009549 0.001405 -0.000334 6 C -0.162061 -0.033139 -0.146774 -0.044047 -0.024874 -0.036342 7 O 8.758619 0.164840 0.040967 -0.003688 -0.004420 -0.008705 8 H 0.164840 0.525575 -0.025221 -0.002237 -0.000644 0.003600 9 C 0.040967 -0.025221 6.313333 0.408014 0.405432 0.404397 10 H -0.003688 -0.002237 0.408014 0.316543 0.021921 0.024787 11 H -0.004420 -0.000644 0.405432 0.021921 0.319048 0.019140 12 H -0.008705 0.003600 0.404397 0.024787 0.019140 0.300967 13 C -0.003959 0.012176 -0.006171 0.000759 -0.000273 0.000174 14 H 0.000316 -0.000927 -0.000394 0.000043 0.000250 -0.000066 15 H 0.000217 -0.000697 0.000135 0.000017 0.000032 0.000009 16 H -0.000157 0.000243 -0.000032 0.000010 0.000002 -0.000009 17 H -0.105210 0.028733 -0.048334 -0.002415 -0.003768 -0.004700 13 14 15 16 17 1 O 0.056181 0.001678 -0.008850 -0.027035 -0.006533 2 C -0.349974 -0.048329 -0.020564 -0.005877 0.015736 3 C -0.204439 0.010571 -0.006901 0.003039 -0.075893 4 H 0.029583 -0.002655 -0.004029 0.000085 0.005309 5 H -0.078944 0.001002 -0.003622 0.001353 -0.004814 6 C -0.032823 -0.012779 -0.001115 -0.000658 0.358201 7 O -0.003959 0.000316 0.000217 -0.000157 -0.105210 8 H 0.012176 -0.000927 -0.000697 0.000243 0.028733 9 C -0.006171 -0.000394 0.000135 -0.000032 -0.048334 10 H 0.000759 0.000043 0.000017 0.000010 -0.002415 11 H -0.000273 0.000250 0.000032 0.000002 -0.003768 12 H 0.000174 -0.000066 0.000009 -0.000009 -0.004700 13 C 6.470814 0.389462 0.397242 0.375859 0.004285 14 H 0.389462 0.354678 0.009113 0.019164 -0.001215 15 H 0.397242 0.009113 0.334714 0.020947 -0.000361 16 H 0.375859 0.019164 0.020947 0.318715 0.000098 17 H 0.004285 -0.001215 -0.000361 0.000098 0.463811 Mulliken charges: 1 1 O -0.693397 2 C 0.818003 3 C -0.772433 4 H 0.387771 5 H 0.358401 6 C 0.475923 7 O -0.643763 8 H 0.324727 9 C -1.322065 10 H 0.301118 11 H 0.297395 12 H 0.293149 13 C -1.059952 14 H 0.280089 15 H 0.283714 16 H 0.294251 17 H 0.377071 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.693397 2 C 0.818003 3 C -0.026262 6 C 0.852994 7 O -0.319035 9 C -0.430404 13 C -0.201899 Electronic spatial extent (au): = 946.3567 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2437 Y= -4.7108 Z= 1.0694 Tot= 4.9882 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0046 YY= -49.8460 ZZ= -42.9565 XY= -1.0739 XZ= 1.2844 YZ= 1.6943 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9311 YY= -3.9103 ZZ= 2.9792 XY= -1.0739 XZ= 1.2844 YZ= 1.6943 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.8313 YYY= -52.9461 ZZZ= 11.7703 XYY= -2.4991 XXY= -30.8937 XXZ= 9.2671 XZZ= -4.2121 YZZ= -15.7177 YYZ= 6.2514 XYZ= 2.3356 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -806.0361 YYYY= -294.5890 ZZZZ= -107.9872 XXXY= -9.4634 XXXZ= 3.8207 YYYX= 0.6748 YYYZ= 20.5633 ZZZX= 2.7246 ZZZY= 19.9083 XXYY= -215.1889 XXZZ= -156.1250 YYZZ= -71.3569 XXYZ= 14.9115 YYXZ= 2.4090 ZZXY= -1.7235 N-N= 3.182222022870D+02 E-N=-1.446925049034D+03 KE= 3.453238598984D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.649 1.131 85.124 0.667 -3.997 73.739 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000029911 -0.000069224 0.000175264 2 6 -0.000000690 0.000034626 0.000074681 3 6 -0.000016776 0.000017785 0.000054433 4 1 0.000046044 -0.000064317 0.000075191 5 1 -0.000007323 0.000025689 0.000108428 6 6 -0.000022564 0.000047978 -0.000004958 7 8 -0.000006974 -0.000035837 -0.000103940 8 1 -0.000049514 0.000012355 -0.000066874 9 6 -0.000037231 -0.000009556 -0.000007262 10 1 0.000023389 -0.000081996 0.000041906 11 1 -0.000017030 0.000075881 0.000075032 12 1 -0.000019436 0.000023099 -0.000073358 13 6 0.000041202 -0.000232761 0.000063705 14 1 0.000187972 -0.000158141 -0.000392025 15 1 0.000073831 0.000359367 -0.000046536 16 1 -0.000088460 -0.000070592 0.000069850 17 1 -0.000076529 0.000125643 -0.000043537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392025 RMS 0.000106056 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 40 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09985 NET REACTION COORDINATE UP TO THIS POINT = 4.68946 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.592574 1.529060 -0.539823 2 6 0 1.418391 0.356165 -0.274040 3 6 0 0.095279 -0.304497 -0.583600 4 1 0 -0.132323 -0.159133 -1.641913 5 1 0 0.136316 -1.371752 -0.371435 6 6 0 -1.022939 0.347310 0.243542 7 8 0 -1.203998 1.702571 -0.129813 8 1 0 -0.332315 2.092076 -0.277754 9 6 0 -2.342581 -0.367200 0.042470 10 1 0 -2.620743 -0.343143 -1.011767 11 1 0 -2.271655 -1.404832 0.366334 12 1 0 -3.123820 0.125730 0.619571 13 6 0 2.460220 -0.461677 0.427609 14 1 0 2.057454 -0.779406 1.393055 15 1 0 2.665102 -1.369352 -0.141745 16 1 0 3.369680 0.112685 0.575206 17 1 0 -0.744642 0.295396 1.304103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215181 0.000000 3 C 2.367644 1.510936 0.000000 4 H 2.653275 2.131038 1.092226 0.000000 5 H 3.250193 2.153811 1.088914 1.776718 0.000000 6 C 2.975080 2.495609 1.536043 2.145838 2.162694 7 O 2.831789 2.951362 2.433591 2.626952 3.362482 8 H 2.022588 2.465435 2.453556 2.639861 3.496640 9 C 4.406848 3.842960 2.517748 2.786696 2.706542 10 H 4.634643 4.165079 2.749836 2.573554 3.011551 11 H 4.935698 4.138555 2.777678 3.187721 2.518675 12 H 5.055482 4.635010 3.463425 3.760918 3.721965 13 C 2.377345 1.498861 2.576858 3.331025 2.620542 14 H 3.046498 2.115923 2.825392 3.793533 2.674897 15 H 3.116020 2.132885 2.816584 3.397164 2.539198 16 H 2.531307 2.141969 3.498367 4.153736 3.681620 17 H 3.222510 2.678235 2.151456 3.043114 2.522478 6 7 8 9 10 6 C 0.000000 7 O 1.417359 0.000000 8 H 1.947541 0.966143 0.000000 9 C 1.514070 2.368545 3.192452 0.000000 10 H 2.146044 2.640067 3.421399 1.090583 0.000000 11 H 2.155081 3.322952 4.050217 1.089311 1.774320 12 H 2.145739 2.594941 3.530468 1.089201 1.770365 13 C 3.580606 4.291990 3.849343 4.819144 5.282238 14 H 3.475585 4.372232 4.092433 4.621071 5.278165 15 H 4.086199 4.940323 4.580883 5.110297 5.454375 16 H 4.411367 4.893191 4.283724 5.757084 6.213810 17 H 1.097695 2.060889 2.429063 2.141065 3.048072 11 12 13 14 15 11 H 0.000000 12 H 1.770009 0.000000 13 C 4.825344 5.618131 0.000000 14 H 4.492939 5.316310 1.093279 0.000000 15 H 4.962961 6.027146 1.090878 1.752964 0.000000 16 H 5.845610 6.493665 1.085723 1.785117 1.790777 17 H 2.470214 2.481503 3.407718 3.002475 4.060569 16 17 16 H 0.000000 17 H 4.182382 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8449427 1.6806462 1.3663695 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.1856976258 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.592574 1.529060 -0.539823 2 C 2 1.9255 1.100 1.418391 0.356165 -0.274040 3 C 3 1.9255 1.100 0.095279 -0.304497 -0.583600 4 H 4 1.4430 1.100 -0.132323 -0.159133 -1.641913 5 H 5 1.4430 1.100 0.136316 -1.371752 -0.371435 6 C 6 1.9255 1.100 -1.022939 0.347310 0.243542 7 O 7 1.7500 1.100 -1.203998 1.702571 -0.129813 8 H 8 1.4430 1.100 -0.332315 2.092076 -0.277754 9 C 9 1.9255 1.100 -2.342581 -0.367200 0.042470 10 H 10 1.4430 1.100 -2.620743 -0.343143 -1.011767 11 H 11 1.4430 1.100 -2.271655 -1.404832 0.366334 12 H 12 1.4430 1.100 -3.123820 0.125730 0.619571 13 C 13 1.9255 1.100 2.460220 -0.461677 0.427609 14 H 14 1.4430 1.100 2.057454 -0.779406 1.393055 15 H 15 1.4430 1.100 2.665102 -1.369352 -0.141745 16 H 16 1.4430 1.100 3.369680 0.112685 0.575206 17 H 17 1.4430 1.100 -0.744642 0.295396 1.304103 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.46D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002141 0.001272 0.002049 Rot= 1.000000 -0.000254 0.000742 -0.000169 Ang= -0.09 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5258928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1319. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1055 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1319. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-15 for 722 480. Error on total polarization charges = 0.01149 SCF Done: E(RM062X) = -346.997959077 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.96914164D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63474 -19.62247 -10.64397 -10.59905 -10.54611 Alpha occ. eigenvalues -- -10.54300 -10.52665 -1.18808 -1.14637 -0.89952 Alpha occ. eigenvalues -- -0.85124 -0.80065 -0.68711 -0.63265 -0.60035 Alpha occ. eigenvalues -- -0.55873 -0.55687 -0.52771 -0.50342 -0.48915 Alpha occ. eigenvalues -- -0.46212 -0.45547 -0.45163 -0.44055 -0.42707 Alpha occ. eigenvalues -- -0.40832 -0.35245 -0.33442 Alpha virt. eigenvalues -- 0.00660 0.01337 0.03211 0.03583 0.03802 Alpha virt. eigenvalues -- 0.05837 0.06280 0.07045 0.07476 0.08275 Alpha virt. eigenvalues -- 0.09294 0.10220 0.10825 0.12334 0.12420 Alpha virt. eigenvalues -- 0.13791 0.13972 0.14714 0.15406 0.16409 Alpha virt. eigenvalues -- 0.17646 0.18183 0.18563 0.19736 0.20108 Alpha virt. eigenvalues -- 0.21296 0.21708 0.21986 0.23637 0.24020 Alpha virt. eigenvalues -- 0.24863 0.25172 0.25868 0.26333 0.26619 Alpha virt. eigenvalues -- 0.27101 0.27437 0.27739 0.28130 0.29105 Alpha virt. eigenvalues -- 0.29296 0.30397 0.30616 0.30877 0.31428 Alpha virt. eigenvalues -- 0.31785 0.32423 0.32683 0.33467 0.33607 Alpha virt. eigenvalues -- 0.34349 0.35013 0.35941 0.36945 0.37501 Alpha virt. eigenvalues -- 0.37973 0.38464 0.38825 0.39696 0.40111 Alpha virt. eigenvalues -- 0.40804 0.41604 0.42034 0.42749 0.42956 Alpha virt. eigenvalues -- 0.43761 0.44149 0.44876 0.45280 0.45651 Alpha virt. eigenvalues -- 0.46902 0.47290 0.47742 0.48170 0.48484 Alpha virt. eigenvalues -- 0.50117 0.50729 0.51177 0.51464 0.53175 Alpha virt. eigenvalues -- 0.53603 0.54183 0.55386 0.56660 0.57711 Alpha virt. eigenvalues -- 0.58281 0.59319 0.59609 0.60637 0.61493 Alpha virt. eigenvalues -- 0.62265 0.62509 0.63514 0.65324 0.65543 Alpha virt. eigenvalues -- 0.67885 0.68205 0.68437 0.69519 0.69833 Alpha virt. eigenvalues -- 0.70590 0.71146 0.71309 0.71681 0.73530 Alpha virt. eigenvalues -- 0.73798 0.74927 0.75031 0.75830 0.76818 Alpha virt. eigenvalues -- 0.77218 0.77988 0.78657 0.79418 0.80098 Alpha virt. eigenvalues -- 0.81088 0.81924 0.83037 0.83806 0.85352 Alpha virt. eigenvalues -- 0.88508 0.89279 0.91038 0.91232 0.94502 Alpha virt. eigenvalues -- 0.95176 0.95742 0.97536 0.98771 0.99242 Alpha virt. eigenvalues -- 1.00430 1.02053 1.03387 1.05474 1.06654 Alpha virt. eigenvalues -- 1.09018 1.09693 1.12052 1.13912 1.14994 Alpha virt. eigenvalues -- 1.15643 1.17149 1.18555 1.20805 1.21853 Alpha virt. eigenvalues -- 1.23542 1.24400 1.24660 1.26762 1.27062 Alpha virt. eigenvalues -- 1.28070 1.29577 1.30453 1.31205 1.33903 Alpha virt. eigenvalues -- 1.35082 1.35826 1.37006 1.38191 1.40244 Alpha virt. eigenvalues -- 1.40744 1.41288 1.44863 1.45341 1.46001 Alpha virt. eigenvalues -- 1.47397 1.49661 1.51947 1.52646 1.56003 Alpha virt. eigenvalues -- 1.56767 1.59378 1.60618 1.62674 1.63627 Alpha virt. eigenvalues -- 1.65133 1.65741 1.67390 1.67830 1.68572 Alpha virt. eigenvalues -- 1.69271 1.70489 1.72019 1.75430 1.75685 Alpha virt. eigenvalues -- 1.77819 1.79221 1.85262 1.87107 1.90129 Alpha virt. eigenvalues -- 1.91038 1.92938 1.94751 1.96842 2.02552 Alpha virt. eigenvalues -- 2.03488 2.04659 2.10094 2.12024 2.14077 Alpha virt. eigenvalues -- 2.14587 2.18337 2.21263 2.22642 2.24277 Alpha virt. eigenvalues -- 2.29181 2.30847 2.33163 2.35090 2.37551 Alpha virt. eigenvalues -- 2.41758 2.45842 2.49598 2.56570 2.57708 Alpha virt. eigenvalues -- 2.61956 2.64805 2.68560 2.72160 2.73584 Alpha virt. eigenvalues -- 2.75529 2.76573 2.80118 2.81219 2.82935 Alpha virt. eigenvalues -- 2.84745 2.88255 2.88847 2.89032 2.91569 Alpha virt. eigenvalues -- 2.92965 2.94810 2.95411 2.96852 2.97094 Alpha virt. eigenvalues -- 3.01494 3.02133 3.04470 3.06170 3.08192 Alpha virt. eigenvalues -- 3.09057 3.09619 3.10931 3.12917 3.14429 Alpha virt. eigenvalues -- 3.15498 3.16074 3.17487 3.20886 3.21630 Alpha virt. eigenvalues -- 3.22986 3.24676 3.26397 3.26563 3.28022 Alpha virt. eigenvalues -- 3.28596 3.32033 3.34382 3.36103 3.37525 Alpha virt. eigenvalues -- 3.38521 3.39144 3.40903 3.41554 3.42144 Alpha virt. eigenvalues -- 3.45466 3.47274 3.48346 3.49233 3.50451 Alpha virt. eigenvalues -- 3.53168 3.53651 3.54851 3.54896 3.57299 Alpha virt. eigenvalues -- 3.58228 3.60529 3.61347 3.62366 3.63493 Alpha virt. eigenvalues -- 3.66412 3.69789 3.71059 3.72911 3.75009 Alpha virt. eigenvalues -- 3.76550 3.79727 3.83285 3.83919 3.86586 Alpha virt. eigenvalues -- 3.87431 3.89441 3.91366 3.92891 3.95182 Alpha virt. eigenvalues -- 3.97743 3.97899 3.98950 4.01155 4.02286 Alpha virt. eigenvalues -- 4.02798 4.05809 4.05858 4.08136 4.09139 Alpha virt. eigenvalues -- 4.10095 4.10881 4.11608 4.12979 4.14616 Alpha virt. eigenvalues -- 4.15905 4.17936 4.19466 4.20894 4.23366 Alpha virt. eigenvalues -- 4.24224 4.25420 4.27488 4.30525 4.31605 Alpha virt. eigenvalues -- 4.33875 4.34854 4.38080 4.41181 4.43195 Alpha virt. eigenvalues -- 4.44867 4.46915 4.49114 4.52968 4.54005 Alpha virt. eigenvalues -- 4.58342 4.60638 4.63373 4.67431 4.68111 Alpha virt. eigenvalues -- 4.70006 4.72472 4.73994 4.76538 4.77549 Alpha virt. eigenvalues -- 4.80045 4.81989 4.85602 4.87257 4.89991 Alpha virt. eigenvalues -- 4.92181 5.00089 5.03292 5.04499 5.07416 Alpha virt. eigenvalues -- 5.08472 5.12024 5.13171 5.15890 5.18362 Alpha virt. eigenvalues -- 5.21528 5.24388 5.25499 5.27060 5.30077 Alpha virt. eigenvalues -- 5.32106 5.34031 5.34196 5.35769 5.37683 Alpha virt. eigenvalues -- 5.40757 5.41184 5.42948 5.48253 5.50190 Alpha virt. eigenvalues -- 5.54604 5.59360 5.60783 5.63142 5.65935 Alpha virt. eigenvalues -- 5.66879 5.67732 5.70923 5.73191 5.74318 Alpha virt. eigenvalues -- 5.78467 5.82903 6.00195 6.19399 6.21296 Alpha virt. eigenvalues -- 6.41679 6.52045 6.57766 6.59803 6.67708 Alpha virt. eigenvalues -- 6.72410 6.78664 6.90302 6.92481 6.97181 Alpha virt. eigenvalues -- 7.14534 7.22321 7.27899 7.44089 7.63635 Alpha virt. eigenvalues -- 23.36898 23.43720 23.63126 23.88572 23.91968 Alpha virt. eigenvalues -- 44.52044 44.62614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.799866 -0.105779 -0.030240 -0.002076 -0.009515 0.061281 2 C -0.105779 5.742581 -0.212180 -0.024919 0.023737 0.163352 3 C -0.030240 -0.212180 6.997278 0.301996 0.353197 -0.325862 4 H -0.002076 -0.024919 0.301996 0.397645 -0.014490 -0.058948 5 H -0.009515 0.023737 0.353197 -0.014490 0.386770 0.012661 6 C 0.061281 0.163352 -0.325862 -0.058948 0.012661 5.809291 7 O -0.000621 0.011519 -0.052148 0.013165 -0.005455 -0.161589 8 H -0.038160 0.018381 0.001281 0.023428 -0.003965 -0.034191 9 C 0.004826 -0.024665 0.047889 -0.041655 -0.009689 -0.147818 10 H 0.000308 -0.000511 -0.015454 0.004279 -0.009547 -0.044050 11 H -0.000471 0.007312 -0.025469 -0.011984 0.001490 -0.024729 12 H 0.000156 -0.001916 0.005804 0.000159 -0.000348 -0.036835 13 C 0.056342 -0.354640 -0.202200 0.027922 -0.079145 -0.034926 14 H 0.001861 -0.048496 0.009645 -0.002723 0.001043 -0.012079 15 H -0.008776 -0.020278 -0.007687 -0.004098 -0.003343 -0.001112 16 H -0.027596 -0.005411 0.003273 0.000013 0.001450 -0.000774 17 H -0.006597 0.013756 -0.073458 0.004890 -0.004372 0.358320 7 8 9 10 11 12 1 O -0.000621 -0.038160 0.004826 0.000308 -0.000471 0.000156 2 C 0.011519 0.018381 -0.024665 -0.000511 0.007312 -0.001916 3 C -0.052148 0.001281 0.047889 -0.015454 -0.025469 0.005804 4 H 0.013165 0.023428 -0.041655 0.004279 -0.011984 0.000159 5 H -0.005455 -0.003965 -0.009689 -0.009547 0.001490 -0.000348 6 C -0.161589 -0.034191 -0.147818 -0.044050 -0.024729 -0.036835 7 O 8.759207 0.164995 0.040791 -0.003888 -0.004343 -0.008739 8 H 0.164995 0.526887 -0.025045 -0.002166 -0.000655 0.003543 9 C 0.040791 -0.025045 6.313297 0.407969 0.405725 0.404560 10 H -0.003888 -0.002166 0.407969 0.316573 0.021952 0.024749 11 H -0.004343 -0.000655 0.405725 0.021952 0.318570 0.019208 12 H -0.008739 0.003543 0.404560 0.024749 0.019208 0.300975 13 C -0.003630 0.012279 -0.005967 0.000771 -0.000303 0.000173 14 H 0.000232 -0.000867 -0.000405 0.000037 0.000253 -0.000063 15 H 0.000207 -0.000710 0.000122 0.000015 0.000034 0.000009 16 H -0.000134 0.000254 -0.000036 0.000010 0.000003 -0.000009 17 H -0.105365 0.028732 -0.047396 -0.002337 -0.004013 -0.004621 13 14 15 16 17 1 O 0.056342 0.001861 -0.008776 -0.027596 -0.006597 2 C -0.354640 -0.048496 -0.020278 -0.005411 0.013756 3 C -0.202200 0.009645 -0.007687 0.003273 -0.073458 4 H 0.027922 -0.002723 -0.004098 0.000013 0.004890 5 H -0.079145 0.001043 -0.003343 0.001450 -0.004372 6 C -0.034926 -0.012079 -0.001112 -0.000774 0.358320 7 O -0.003630 0.000232 0.000207 -0.000134 -0.105365 8 H 0.012279 -0.000867 -0.000710 0.000254 0.028732 9 C -0.005967 -0.000405 0.000122 -0.000036 -0.047396 10 H 0.000771 0.000037 0.000015 0.000010 -0.002337 11 H -0.000303 0.000253 0.000034 0.000003 -0.004013 12 H 0.000173 -0.000063 0.000009 -0.000009 -0.004621 13 C 6.478642 0.390716 0.396288 0.374883 0.004135 14 H 0.390716 0.352976 0.009448 0.019448 -0.001110 15 H 0.396288 0.009448 0.333451 0.020865 -0.000270 16 H 0.374883 0.019448 0.020865 0.318589 0.000129 17 H 0.004135 -0.001110 -0.000270 0.000129 0.462989 Mulliken charges: 1 1 O -0.694807 2 C 0.818157 3 C -0.775664 4 H 0.387396 5 H 0.359521 6 C 0.478008 7 O -0.644205 8 H 0.325979 9 C -1.322502 10 H 0.301289 11 H 0.297419 12 H 0.293197 13 C -1.061339 14 H 0.280085 15 H 0.285835 16 H 0.295043 17 H 0.376589 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.694807 2 C 0.818157 3 C -0.028747 6 C 0.854596 7 O -0.318226 9 C -0.430597 13 C -0.200376 Electronic spatial extent (au): = 947.2685 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2657 Y= -4.7165 Z= 1.0594 Tot= 4.9970 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9844 YY= -49.8668 ZZ= -42.9267 XY= -1.0692 XZ= 1.1846 YZ= 1.6755 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9416 YY= -3.9409 ZZ= 2.9993 XY= -1.0692 XZ= 1.1846 YZ= 1.6755 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5129 YYY= -53.0532 ZZZ= 11.5310 XYY= -2.4313 XXY= -30.9658 XXZ= 9.1521 XZZ= -4.0648 YZZ= -15.7174 YYZ= 6.1869 XYZ= 2.1761 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -807.5906 YYYY= -295.6153 ZZZZ= -106.8389 XXXY= -8.8773 XXXZ= 2.9371 YYYX= 1.2339 YYYZ= 20.3566 ZZZX= 1.9724 ZZZY= 19.8070 XXYY= -215.6717 XXZZ= -156.1014 YYZZ= -71.0541 XXYZ= 14.8989 YYXZ= 1.9202 ZZXY= -1.4571 N-N= 3.181856976258D+02 E-N=-1.446855461499D+03 KE= 3.453239919628D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.632 1.080 85.184 0.707 -3.909 73.674 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000033617 -0.000107176 0.000193651 2 6 0.000018442 0.000055090 0.000074659 3 6 -0.000018553 0.000023234 0.000060048 4 1 0.000047563 -0.000062048 0.000083243 5 1 -0.000007728 0.000025628 0.000109140 6 6 -0.000022667 0.000044512 -0.000000252 7 8 0.000010809 -0.000036418 -0.000099933 8 1 -0.000060766 0.000009821 -0.000053539 9 6 -0.000043643 -0.000011069 -0.000013772 10 1 0.000026304 -0.000078078 0.000042922 11 1 -0.000022471 0.000077256 0.000063542 12 1 -0.000018067 0.000015772 -0.000082333 13 6 0.000004576 -0.000173793 0.000019977 14 1 0.000161783 -0.000149617 -0.000321649 15 1 0.000057215 0.000285175 -0.000077666 16 1 -0.000019318 -0.000038533 0.000040524 17 1 -0.000079861 0.000120244 -0.000038561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321649 RMS 0.000092632 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 40 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09962 NET REACTION COORDINATE UP TO THIS POINT = 4.78908 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.588420 1.532628 -0.522253 2 6 0 1.417935 0.357157 -0.265514 3 6 0 0.095317 -0.304579 -0.575822 4 1 0 -0.127683 -0.165269 -1.636049 5 1 0 0.135957 -1.370844 -0.358583 6 6 0 -1.026790 0.351246 0.242547 7 8 0 -1.208383 1.703587 -0.141114 8 1 0 -0.335975 2.093653 -0.283636 9 6 0 -2.344655 -0.366636 0.042065 10 1 0 -2.619088 -0.351269 -1.013326 11 1 0 -2.273489 -1.401596 0.374331 12 1 0 -3.128656 0.129694 0.612491 13 6 0 2.465637 -0.464798 0.422423 14 1 0 2.066480 -0.801783 1.382623 15 1 0 2.675620 -1.361361 -0.162552 16 1 0 3.371692 0.112748 0.577889 17 1 0 -0.752338 0.307420 1.304480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215201 0.000000 3 C 2.368028 1.511127 0.000000 4 H 2.658647 2.130782 1.092345 0.000000 5 H 3.250629 2.153629 1.088929 1.776186 0.000000 6 C 2.969833 2.496967 1.535889 2.145764 2.163084 7 O 2.827826 2.953963 2.433379 2.625903 3.362540 8 H 2.018659 2.468188 2.454160 2.641048 3.497297 9 C 4.403946 3.843900 2.517756 2.787756 2.705992 10 H 4.636091 4.166371 2.749833 2.574778 3.009734 11 H 4.932330 4.138747 2.778035 3.189768 2.518639 12 H 5.050413 4.636176 3.463333 3.761486 3.721868 13 C 2.377317 1.498849 2.576933 3.324505 2.618835 14 H 3.050668 2.116627 2.822801 3.785747 2.661305 15 H 3.112325 2.132059 2.818785 3.385312 2.547234 16 H 2.531093 2.142015 3.498549 4.150233 3.680761 17 H 3.212045 2.679075 2.151417 3.043081 2.524167 6 7 8 9 10 6 C 0.000000 7 O 1.417392 0.000000 8 H 1.946812 0.966208 0.000000 9 C 1.514039 2.368648 3.192788 0.000000 10 H 2.146196 2.640696 3.423842 1.090597 0.000000 11 H 2.155013 3.322996 4.050142 1.089315 1.774322 12 H 2.145643 2.594708 3.529765 1.089214 1.770386 13 C 3.591007 4.303242 3.859175 4.826305 5.284761 14 H 3.492502 4.395837 4.114822 4.630827 5.281864 15 H 4.099386 4.947711 4.584920 5.121963 5.456925 16 H 4.417689 4.901512 4.291038 5.761383 6.215844 17 H 1.097701 2.060826 2.426129 2.140915 3.048090 11 12 13 14 15 11 H 0.000000 12 H 1.769994 0.000000 13 C 4.831068 5.629002 0.000000 14 H 4.495749 5.333872 1.093101 0.000000 15 H 4.978307 6.042644 1.090923 1.752640 0.000000 16 H 5.848311 6.500461 1.085663 1.785369 1.790466 17 H 2.469781 2.481395 3.424866 3.030210 4.085084 16 17 16 H 0.000000 17 H 4.192070 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8553405 1.6792987 1.3632364 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.1445938726 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.588420 1.532628 -0.522253 2 C 2 1.9255 1.100 1.417935 0.357157 -0.265514 3 C 3 1.9255 1.100 0.095317 -0.304579 -0.575822 4 H 4 1.4430 1.100 -0.127683 -0.165269 -1.636049 5 H 5 1.4430 1.100 0.135957 -1.370844 -0.358583 6 C 6 1.9255 1.100 -1.026790 0.351246 0.242547 7 O 7 1.7500 1.100 -1.208383 1.703587 -0.141114 8 H 8 1.4430 1.100 -0.335975 2.093653 -0.283636 9 C 9 1.9255 1.100 -2.344655 -0.366636 0.042065 10 H 10 1.4430 1.100 -2.619088 -0.351269 -1.013326 11 H 11 1.4430 1.100 -2.273489 -1.401596 0.374331 12 H 12 1.4430 1.100 -3.128656 0.129694 0.612491 13 C 13 1.9255 1.100 2.465637 -0.464798 0.422423 14 H 14 1.4430 1.100 2.066480 -0.801783 1.382623 15 H 15 1.4430 1.100 2.675620 -1.361361 -0.162552 16 H 16 1.4430 1.100 3.371692 0.112748 0.577889 17 H 17 1.4430 1.100 -0.752338 0.307420 1.304480 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.44D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002197 0.001246 0.002248 Rot= 1.000000 -0.000420 0.000750 -0.000180 Ang= -0.10 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5227200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1316. Iteration 1 A*A^-1 deviation from orthogonality is 1.21D-15 for 731 439. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1316. Iteration 1 A^-1*A deviation from orthogonality is 1.11D-15 for 1306 1297. Error on total polarization charges = 0.01153 SCF Done: E(RM062X) = -346.998007418 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.99827366D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63478 -19.62223 -10.64402 -10.59886 -10.54609 Alpha occ. eigenvalues -- -10.54297 -10.52658 -1.18812 -1.14616 -0.89941 Alpha occ. eigenvalues -- -0.85125 -0.80060 -0.68694 -0.63268 -0.60025 Alpha occ. eigenvalues -- -0.55862 -0.55679 -0.52765 -0.50348 -0.48912 Alpha occ. eigenvalues -- -0.46201 -0.45554 -0.45151 -0.44041 -0.42703 Alpha occ. eigenvalues -- -0.40836 -0.35229 -0.33437 Alpha virt. eigenvalues -- 0.00663 0.01342 0.03209 0.03577 0.03816 Alpha virt. eigenvalues -- 0.05838 0.06270 0.07050 0.07483 0.08268 Alpha virt. eigenvalues -- 0.09291 0.10203 0.10838 0.12332 0.12403 Alpha virt. eigenvalues -- 0.13787 0.13982 0.14704 0.15438 0.16393 Alpha virt. eigenvalues -- 0.17631 0.18155 0.18607 0.19738 0.20154 Alpha virt. eigenvalues -- 0.21280 0.21731 0.21974 0.23624 0.24019 Alpha virt. eigenvalues -- 0.24857 0.25144 0.25868 0.26397 0.26589 Alpha virt. eigenvalues -- 0.27082 0.27450 0.27737 0.28097 0.29123 Alpha virt. eigenvalues -- 0.29331 0.30401 0.30649 0.30847 0.31391 Alpha virt. eigenvalues -- 0.31785 0.32432 0.32667 0.33492 0.33576 Alpha virt. eigenvalues -- 0.34345 0.35027 0.35921 0.36944 0.37513 Alpha virt. eigenvalues -- 0.37983 0.38451 0.38813 0.39672 0.40081 Alpha virt. eigenvalues -- 0.40778 0.41621 0.42024 0.42772 0.42987 Alpha virt. eigenvalues -- 0.43708 0.44127 0.44924 0.45229 0.45657 Alpha virt. eigenvalues -- 0.46912 0.47307 0.47812 0.48119 0.48467 Alpha virt. eigenvalues -- 0.50099 0.50698 0.51116 0.51418 0.53165 Alpha virt. eigenvalues -- 0.53631 0.54220 0.55411 0.56651 0.57625 Alpha virt. eigenvalues -- 0.58415 0.59310 0.59571 0.60682 0.61528 Alpha virt. eigenvalues -- 0.62227 0.62551 0.63448 0.65310 0.65527 Alpha virt. eigenvalues -- 0.67877 0.68187 0.68437 0.69440 0.69853 Alpha virt. eigenvalues -- 0.70689 0.71108 0.71290 0.71717 0.73502 Alpha virt. eigenvalues -- 0.73787 0.74922 0.75059 0.75860 0.76770 Alpha virt. eigenvalues -- 0.77163 0.77963 0.78603 0.79378 0.80049 Alpha virt. eigenvalues -- 0.81188 0.81924 0.83022 0.83854 0.85423 Alpha virt. eigenvalues -- 0.88540 0.89304 0.91042 0.91210 0.94538 Alpha virt. eigenvalues -- 0.95152 0.95772 0.97560 0.98844 0.99271 Alpha virt. eigenvalues -- 1.00492 1.02006 1.03303 1.05424 1.06642 Alpha virt. eigenvalues -- 1.09043 1.09676 1.11992 1.13963 1.14913 Alpha virt. eigenvalues -- 1.15638 1.17145 1.18558 1.20790 1.21953 Alpha virt. eigenvalues -- 1.23503 1.24400 1.24627 1.26725 1.27035 Alpha virt. eigenvalues -- 1.28029 1.29730 1.30427 1.31217 1.33989 Alpha virt. eigenvalues -- 1.34993 1.35808 1.37022 1.38148 1.40295 Alpha virt. eigenvalues -- 1.40770 1.41324 1.44825 1.45280 1.46050 Alpha virt. eigenvalues -- 1.47316 1.49559 1.52000 1.52637 1.56184 Alpha virt. eigenvalues -- 1.56736 1.59348 1.60448 1.62598 1.63743 Alpha virt. eigenvalues -- 1.65117 1.65843 1.67413 1.67871 1.68636 Alpha virt. eigenvalues -- 1.69257 1.70524 1.71931 1.75473 1.75721 Alpha virt. eigenvalues -- 1.77786 1.79168 1.85239 1.87173 1.90086 Alpha virt. eigenvalues -- 1.91101 1.92977 1.94742 1.96802 2.02527 Alpha virt. eigenvalues -- 2.03535 2.04673 2.10113 2.12084 2.14088 Alpha virt. eigenvalues -- 2.14660 2.18331 2.21316 2.22506 2.24230 Alpha virt. eigenvalues -- 2.29418 2.30885 2.32890 2.35064 2.37473 Alpha virt. eigenvalues -- 2.41860 2.45754 2.49617 2.56577 2.57859 Alpha virt. eigenvalues -- 2.62004 2.64824 2.68604 2.72159 2.73677 Alpha virt. eigenvalues -- 2.75464 2.76360 2.80173 2.81193 2.82886 Alpha virt. eigenvalues -- 2.84816 2.88474 2.88871 2.88975 2.91543 Alpha virt. eigenvalues -- 2.93125 2.94843 2.95409 2.96873 2.97015 Alpha virt. eigenvalues -- 3.01472 3.02125 3.04485 3.06090 3.08255 Alpha virt. eigenvalues -- 3.09083 3.09611 3.10888 3.12910 3.14455 Alpha virt. eigenvalues -- 3.15519 3.15988 3.17592 3.20828 3.21545 Alpha virt. eigenvalues -- 3.23071 3.24679 3.26417 3.26593 3.28167 Alpha virt. eigenvalues -- 3.28478 3.31868 3.34341 3.36106 3.37347 Alpha virt. eigenvalues -- 3.38529 3.39152 3.40853 3.41611 3.42171 Alpha virt. eigenvalues -- 3.45531 3.47259 3.48290 3.49291 3.50448 Alpha virt. eigenvalues -- 3.53164 3.53650 3.54790 3.54909 3.57275 Alpha virt. eigenvalues -- 3.58144 3.60646 3.61304 3.62481 3.63356 Alpha virt. eigenvalues -- 3.66502 3.69711 3.70850 3.72927 3.74996 Alpha virt. eigenvalues -- 3.76539 3.79661 3.83449 3.83901 3.86629 Alpha virt. eigenvalues -- 3.87566 3.89394 3.91358 3.92805 3.95210 Alpha virt. eigenvalues -- 3.97728 3.97884 3.99055 4.01108 4.02336 Alpha virt. eigenvalues -- 4.02799 4.05697 4.05881 4.08086 4.09219 Alpha virt. eigenvalues -- 4.10004 4.11005 4.11618 4.13086 4.14665 Alpha virt. eigenvalues -- 4.15869 4.17848 4.19514 4.20881 4.23282 Alpha virt. eigenvalues -- 4.24295 4.25457 4.27425 4.30513 4.31555 Alpha virt. eigenvalues -- 4.33845 4.34919 4.38024 4.41219 4.43108 Alpha virt. eigenvalues -- 4.44949 4.47042 4.49176 4.52878 4.54113 Alpha virt. eigenvalues -- 4.58499 4.60729 4.63356 4.67496 4.68187 Alpha virt. eigenvalues -- 4.70050 4.72468 4.74070 4.76613 4.77552 Alpha virt. eigenvalues -- 4.80299 4.81907 4.85542 4.87322 4.89914 Alpha virt. eigenvalues -- 4.92160 5.00094 5.03316 5.04529 5.07418 Alpha virt. eigenvalues -- 5.08448 5.12013 5.13168 5.15952 5.18372 Alpha virt. eigenvalues -- 5.21615 5.24359 5.25488 5.27028 5.30153 Alpha virt. eigenvalues -- 5.32108 5.33974 5.34354 5.35785 5.37666 Alpha virt. eigenvalues -- 5.40767 5.41272 5.42989 5.48302 5.50280 Alpha virt. eigenvalues -- 5.54708 5.59265 5.60732 5.63036 5.65958 Alpha virt. eigenvalues -- 5.66904 5.67777 5.70904 5.73168 5.74237 Alpha virt. eigenvalues -- 5.78479 5.83013 6.00183 6.19286 6.21250 Alpha virt. eigenvalues -- 6.41726 6.52036 6.57773 6.59701 6.67606 Alpha virt. eigenvalues -- 6.72452 6.78944 6.90172 6.92505 6.97201 Alpha virt. eigenvalues -- 7.14530 7.22422 7.27903 7.44115 7.63664 Alpha virt. eigenvalues -- 23.36937 23.43644 23.62953 23.88654 23.92002 Alpha virt. eigenvalues -- 44.51952 44.62589 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.802208 -0.102035 -0.031919 -0.001544 -0.009769 0.061202 2 C -0.102035 5.734485 -0.200101 -0.026742 0.023695 0.161761 3 C -0.031919 -0.200101 6.985479 0.305926 0.353051 -0.326362 4 H -0.001544 -0.026742 0.305926 0.397905 -0.013054 -0.062018 5 H -0.009769 0.023695 0.353051 -0.013054 0.383496 0.013232 6 C 0.061202 0.161761 -0.326362 -0.062018 0.013232 5.814947 7 O -0.000792 0.011176 -0.052665 0.013730 -0.005440 -0.161115 8 H -0.040759 0.019149 0.000866 0.023673 -0.004120 -0.035343 9 C 0.004703 -0.023535 0.046173 -0.040731 -0.009807 -0.149147 10 H 0.000308 -0.000452 -0.015466 0.004079 -0.009548 -0.044048 11 H -0.000459 0.007172 -0.025302 -0.011941 0.001586 -0.024634 12 H 0.000157 -0.001909 0.006023 0.000195 -0.000364 -0.037321 13 C 0.056305 -0.359097 -0.199892 0.026277 -0.079198 -0.036653 14 H 0.001981 -0.048451 0.008737 -0.002793 0.001094 -0.011406 15 H -0.008668 -0.020094 -0.008481 -0.004171 -0.003132 -0.001085 16 H -0.028068 -0.005191 0.003463 -0.000064 0.001543 -0.000891 17 H -0.006603 0.011689 -0.071041 0.004435 -0.003819 0.358528 7 8 9 10 11 12 1 O -0.000792 -0.040759 0.004703 0.000308 -0.000459 0.000157 2 C 0.011176 0.019149 -0.023535 -0.000452 0.007172 -0.001909 3 C -0.052665 0.000866 0.046173 -0.015466 -0.025302 0.006023 4 H 0.013730 0.023673 -0.040731 0.004079 -0.011941 0.000195 5 H -0.005440 -0.004120 -0.009807 -0.009548 0.001586 -0.000364 6 C -0.161115 -0.035343 -0.149147 -0.044048 -0.024634 -0.037321 7 O 8.759730 0.165216 0.040693 -0.004078 -0.004266 -0.008781 8 H 0.165216 0.528265 -0.024868 -0.002090 -0.000663 0.003480 9 C 0.040693 -0.024868 6.313439 0.407915 0.406045 0.404744 10 H -0.004078 -0.002090 0.407915 0.316597 0.021993 0.024691 11 H -0.004266 -0.000663 0.406045 0.021993 0.318045 0.019299 12 H -0.008781 0.003480 0.404744 0.024691 0.019299 0.300977 13 C -0.003338 0.012389 -0.005769 0.000780 -0.000328 0.000170 14 H 0.000159 -0.000807 -0.000413 0.000032 0.000254 -0.000061 15 H 0.000196 -0.000721 0.000111 0.000013 0.000037 0.000009 16 H -0.000115 0.000267 -0.000041 0.000010 0.000004 -0.000009 17 H -0.105646 0.028724 -0.046550 -0.002270 -0.004254 -0.004533 13 14 15 16 17 1 O 0.056305 0.001981 -0.008668 -0.028068 -0.006603 2 C -0.359097 -0.048451 -0.020094 -0.005191 0.011689 3 C -0.199892 0.008737 -0.008481 0.003463 -0.071041 4 H 0.026277 -0.002793 -0.004171 -0.000064 0.004435 5 H -0.079198 0.001094 -0.003132 0.001543 -0.003819 6 C -0.036653 -0.011406 -0.001085 -0.000891 0.358528 7 O -0.003338 0.000159 0.000196 -0.000115 -0.105646 8 H 0.012389 -0.000807 -0.000721 0.000267 0.028724 9 C -0.005769 -0.000413 0.000111 -0.000041 -0.046550 10 H 0.000780 0.000032 0.000013 0.000010 -0.002270 11 H -0.000328 0.000254 0.000037 0.000004 -0.004254 12 H 0.000170 -0.000061 0.000009 -0.000009 -0.004533 13 C 6.485587 0.391849 0.395539 0.374197 0.003993 14 H 0.391849 0.351345 0.009771 0.019708 -0.001002 15 H 0.395539 0.009771 0.332304 0.020717 -0.000182 16 H 0.374197 0.019708 0.020717 0.318577 0.000172 17 H 0.003993 -0.001002 -0.000182 0.000172 0.462488 Mulliken charges: 1 1 O -0.696249 2 C 0.818479 3 C -0.778490 4 H 0.386838 5 H 0.360555 6 C 0.480353 7 O -0.644665 8 H 0.327342 9 C -1.322963 10 H 0.301534 11 H 0.297414 12 H 0.293233 13 C -1.062811 14 H 0.280002 15 H 0.287838 16 H 0.295720 17 H 0.375869 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.696249 2 C 0.818479 3 C -0.031097 6 C 0.856222 7 O -0.317323 9 C -0.430782 13 C -0.199251 Electronic spatial extent (au): = 948.2557 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2885 Y= -4.7223 Z= 1.0484 Tot= 5.0060 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9632 YY= -49.8892 ZZ= -42.8965 XY= -1.0630 XZ= 1.0816 YZ= 1.6540 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9531 YY= -3.9729 ZZ= 3.0198 XY= -1.0630 XZ= 1.0816 YZ= 1.6540 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.1828 YYY= -53.1666 ZZZ= 11.2687 XYY= -2.3653 XXY= -31.0336 XXZ= 9.0197 XZZ= -3.9117 YZZ= -15.7162 YYZ= 6.1107 XYZ= 2.0077 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -809.2817 YYYY= -296.6591 ZZZZ= -105.6103 XXXY= -8.2561 XXXZ= 2.0100 YYYX= 1.8003 YYYZ= 20.0940 ZZZX= 1.2047 ZZZY= 19.6531 XXYY= -216.2035 XXZZ= -156.0987 YYZZ= -70.7439 XXYZ= 14.8400 YYXZ= 1.4169 ZZXY= -1.1827 N-N= 3.181445938726D+02 E-N=-1.446776696345D+03 KE= 3.453240113816D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.613 1.029 85.244 0.749 -3.812 73.610 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000036643 -0.000127380 0.000211340 2 6 0.000031323 0.000067864 0.000072151 3 6 -0.000020484 0.000024200 0.000066291 4 1 0.000048819 -0.000060760 0.000092487 5 1 -0.000006742 0.000027652 0.000111114 6 6 -0.000023764 0.000044153 0.000003208 7 8 0.000021305 -0.000036175 -0.000094934 8 1 -0.000067760 0.000008452 -0.000042531 9 6 -0.000048476 -0.000008734 -0.000015918 10 1 0.000028895 -0.000073249 0.000041344 11 1 -0.000026814 0.000074487 0.000056362 12 1 -0.000016853 0.000010722 -0.000088694 13 6 -0.000018711 -0.000138456 -0.000012096 14 1 0.000142903 -0.000130946 -0.000278539 15 1 0.000044623 0.000232738 -0.000100286 16 1 0.000022642 -0.000022243 0.000015892 17 1 -0.000074262 0.000107675 -0.000037191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278539 RMS 0.000085757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 40 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09973 NET REACTION COORDINATE UP TO THIS POINT = 4.88881 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.583967 1.536515 -0.503348 2 6 0 1.417480 0.358290 -0.256662 3 6 0 0.095331 -0.304557 -0.567548 4 1 0 -0.122977 -0.171434 -1.629678 5 1 0 0.135690 -1.369806 -0.345240 6 6 0 -1.030791 0.355066 0.241866 7 8 0 -1.212769 1.704511 -0.151827 8 1 0 -0.339657 2.095236 -0.288540 9 6 0 -2.346847 -0.366084 0.041400 10 1 0 -2.617114 -0.359197 -1.015181 11 1 0 -2.275688 -1.398388 0.381869 12 1 0 -3.133800 0.133538 0.604876 13 6 0 2.471386 -0.468004 0.416370 14 1 0 2.076795 -0.822571 1.371897 15 1 0 2.684562 -1.353980 -0.183431 16 1 0 3.374829 0.111852 0.578019 17 1 0 -0.760398 0.319013 1.305157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215231 0.000000 3 C 2.368482 1.511322 0.000000 4 H 2.664464 2.130443 1.092474 0.000000 5 H 3.251032 2.153404 1.088947 1.775608 0.000000 6 C 2.964477 2.498514 1.535710 2.145694 2.163459 7 O 2.823743 2.956605 2.433168 2.625044 3.362615 8 H 2.014607 2.470937 2.454805 2.642611 3.497955 9 C 4.400901 3.844960 2.517705 2.788545 2.705538 10 H 4.637325 4.167504 2.749676 2.575573 3.008003 11 H 4.928915 4.139219 2.778416 3.191536 2.518780 12 H 5.045180 4.637555 3.463206 3.761821 3.721872 13 C 2.377287 1.498817 2.576906 3.317376 2.617016 14 H 3.053640 2.116916 2.820636 3.777887 2.648758 15 H 3.109441 2.131367 2.820098 3.372288 2.554052 16 H 2.531049 2.142111 3.498690 4.145941 3.679639 17 H 3.201414 2.680294 2.151310 3.043041 2.525647 6 7 8 9 10 6 C 0.000000 7 O 1.417432 0.000000 8 H 1.946070 0.966272 0.000000 9 C 1.514017 2.368720 3.193081 0.000000 10 H 2.146337 2.641298 3.426231 1.090621 0.000000 11 H 2.154988 3.323043 4.050071 1.089328 1.774328 12 H 2.145577 2.594401 3.528978 1.089231 1.770407 13 C 3.601824 4.314588 3.868987 4.833876 5.287155 14 H 3.510113 4.419176 4.136410 4.641898 5.286364 15 H 4.111638 4.954246 4.588468 5.132403 5.457945 16 H 4.425115 4.910733 4.299087 5.766625 6.218003 17 H 1.097724 2.060837 2.423193 2.140855 3.048169 11 12 13 14 15 11 H 0.000000 12 H 1.769996 0.000000 13 C 4.837512 5.640523 0.000000 14 H 4.500648 5.352829 1.092910 0.000000 15 H 4.992556 6.057019 1.090944 1.752376 0.000000 16 H 5.852149 6.508721 1.085621 1.785576 1.790234 17 H 2.469419 2.481498 3.442930 3.058976 4.108838 16 17 16 H 0.000000 17 H 4.203778 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8665744 1.6778280 1.3600423 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.1032787455 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.583967 1.536515 -0.503348 2 C 2 1.9255 1.100 1.417480 0.358290 -0.256662 3 C 3 1.9255 1.100 0.095331 -0.304557 -0.567548 4 H 4 1.4430 1.100 -0.122977 -0.171434 -1.629678 5 H 5 1.4430 1.100 0.135690 -1.369806 -0.345240 6 C 6 1.9255 1.100 -1.030791 0.355066 0.241866 7 O 7 1.7500 1.100 -1.212769 1.704511 -0.151827 8 H 8 1.4430 1.100 -0.339657 2.095236 -0.288540 9 C 9 1.9255 1.100 -2.346847 -0.366084 0.041400 10 H 10 1.4430 1.100 -2.617114 -0.359197 -1.015181 11 H 11 1.4430 1.100 -2.275688 -1.398388 0.381869 12 H 12 1.4430 1.100 -3.133800 0.133538 0.604876 13 C 13 1.9255 1.100 2.471386 -0.468004 0.416370 14 H 14 1.4430 1.100 2.076795 -0.822571 1.371897 15 H 15 1.4430 1.100 2.684562 -1.353980 -0.183431 16 H 16 1.4430 1.100 3.374829 0.111852 0.578019 17 H 17 1.4430 1.100 -0.760398 0.319013 1.305157 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.41D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002227 0.001227 0.002424 Rot= 1.000000 -0.000629 0.000731 -0.000196 Ang= -0.11 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5235123. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 1321. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 714 471. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1321. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 1306 843. Error on total polarization charges = 0.01157 SCF Done: E(RM062X) = -346.998053882 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10211990D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 8.56D-02 8.19D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 8.70D-03 2.21D-02. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 3.26D-04 2.51D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 3.47D-06 2.31D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 2.42D-08 1.48D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 1.38D-10 1.35D-06. 38 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 6.45D-13 7.81D-08. 3 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 2.53D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 329 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63482 -19.62197 -10.64406 -10.59865 -10.54607 Alpha occ. eigenvalues -- -10.54293 -10.52650 -1.18814 -1.14593 -0.89929 Alpha occ. eigenvalues -- -0.85126 -0.80054 -0.68676 -0.63269 -0.60015 Alpha occ. eigenvalues -- -0.55852 -0.55670 -0.52760 -0.50353 -0.48908 Alpha occ. eigenvalues -- -0.46191 -0.45562 -0.45138 -0.44026 -0.42698 Alpha occ. eigenvalues -- -0.40838 -0.35212 -0.33433 Alpha virt. eigenvalues -- 0.00664 0.01348 0.03208 0.03571 0.03830 Alpha virt. eigenvalues -- 0.05838 0.06258 0.07054 0.07492 0.08262 Alpha virt. eigenvalues -- 0.09289 0.10186 0.10849 0.12324 0.12399 Alpha virt. eigenvalues -- 0.13782 0.13997 0.14693 0.15477 0.16374 Alpha virt. eigenvalues -- 0.17612 0.18123 0.18656 0.19742 0.20197 Alpha virt. eigenvalues -- 0.21258 0.21760 0.21964 0.23610 0.24017 Alpha virt. eigenvalues -- 0.24852 0.25114 0.25868 0.26438 0.26581 Alpha virt. eigenvalues -- 0.27064 0.27460 0.27745 0.28069 0.29137 Alpha virt. eigenvalues -- 0.29370 0.30410 0.30682 0.30820 0.31356 Alpha virt. eigenvalues -- 0.31788 0.32436 0.32650 0.33454 0.33605 Alpha virt. eigenvalues -- 0.34345 0.35039 0.35903 0.36942 0.37523 Alpha virt. eigenvalues -- 0.37986 0.38439 0.38801 0.39649 0.40058 Alpha virt. eigenvalues -- 0.40757 0.41639 0.42023 0.42795 0.43012 Alpha virt. eigenvalues -- 0.43649 0.44103 0.44966 0.45164 0.45682 Alpha virt. eigenvalues -- 0.46923 0.47313 0.47881 0.48048 0.48503 Alpha virt. eigenvalues -- 0.50083 0.50661 0.51064 0.51382 0.53143 Alpha virt. eigenvalues -- 0.53669 0.54261 0.55439 0.56634 0.57549 Alpha virt. eigenvalues -- 0.58541 0.59295 0.59529 0.60732 0.61561 Alpha virt. eigenvalues -- 0.62188 0.62597 0.63386 0.65293 0.65504 Alpha virt. eigenvalues -- 0.67866 0.68159 0.68461 0.69355 0.69876 Alpha virt. eigenvalues -- 0.70776 0.71083 0.71282 0.71765 0.73476 Alpha virt. eigenvalues -- 0.73780 0.74909 0.75100 0.75889 0.76713 Alpha virt. eigenvalues -- 0.77113 0.77918 0.78560 0.79342 0.80009 Alpha virt. eigenvalues -- 0.81289 0.81936 0.82996 0.83906 0.85502 Alpha virt. eigenvalues -- 0.88557 0.89341 0.91009 0.91214 0.94459 Alpha virt. eigenvalues -- 0.95220 0.95818 0.97542 0.98913 0.99281 Alpha virt. eigenvalues -- 1.00600 1.01965 1.03228 1.05380 1.06640 Alpha virt. eigenvalues -- 1.09074 1.09649 1.11931 1.14008 1.14808 Alpha virt. eigenvalues -- 1.15633 1.17148 1.18563 1.20776 1.22077 Alpha virt. eigenvalues -- 1.23437 1.24404 1.24596 1.26665 1.27033 Alpha virt. eigenvalues -- 1.28007 1.29859 1.30411 1.31243 1.34083 Alpha virt. eigenvalues -- 1.34895 1.35813 1.37036 1.38097 1.40321 Alpha virt. eigenvalues -- 1.40794 1.41344 1.44766 1.45246 1.46113 Alpha virt. eigenvalues -- 1.47261 1.49468 1.52049 1.52626 1.56340 Alpha virt. eigenvalues -- 1.56694 1.59320 1.60283 1.62523 1.63852 Alpha virt. eigenvalues -- 1.65101 1.65940 1.67438 1.67900 1.68697 Alpha virt. eigenvalues -- 1.69255 1.70558 1.71855 1.75521 1.75762 Alpha virt. eigenvalues -- 1.77755 1.79116 1.85209 1.87244 1.90035 Alpha virt. eigenvalues -- 1.91163 1.93015 1.94748 1.96754 2.02474 Alpha virt. eigenvalues -- 2.03575 2.04689 2.10124 2.12144 2.14101 Alpha virt. eigenvalues -- 2.14732 2.18304 2.21367 2.22385 2.24185 Alpha virt. eigenvalues -- 2.29663 2.30898 2.32641 2.35042 2.37412 Alpha virt. eigenvalues -- 2.41957 2.45673 2.49632 2.56583 2.58006 Alpha virt. eigenvalues -- 2.62050 2.64855 2.68648 2.72159 2.73789 Alpha virt. eigenvalues -- 2.75377 2.76164 2.80213 2.81170 2.82848 Alpha virt. eigenvalues -- 2.84879 2.88629 2.88890 2.88963 2.91514 Alpha virt. eigenvalues -- 2.93300 2.94878 2.95409 2.96847 2.96997 Alpha virt. eigenvalues -- 3.01405 3.02180 3.04499 3.06003 3.08291 Alpha virt. eigenvalues -- 3.09085 3.09628 3.10848 3.12887 3.14470 Alpha virt. eigenvalues -- 3.15540 3.15899 3.17713 3.20763 3.21448 Alpha virt. eigenvalues -- 3.23156 3.24675 3.26420 3.26611 3.28279 Alpha virt. eigenvalues -- 3.28446 3.31694 3.34307 3.36087 3.37159 Alpha virt. eigenvalues -- 3.38539 3.39155 3.40813 3.41673 3.42215 Alpha virt. eigenvalues -- 3.45581 3.47227 3.48234 3.49362 3.50444 Alpha virt. eigenvalues -- 3.53119 3.53655 3.54716 3.54945 3.57254 Alpha virt. eigenvalues -- 3.58082 3.60756 3.61282 3.62587 3.63236 Alpha virt. eigenvalues -- 3.66572 3.69620 3.70656 3.72946 3.74984 Alpha virt. eigenvalues -- 3.76534 3.79599 3.83586 3.83896 3.86684 Alpha virt. eigenvalues -- 3.87683 3.89354 3.91357 3.92731 3.95241 Alpha virt. eigenvalues -- 3.97619 3.97966 3.99162 4.01046 4.02400 Alpha virt. eigenvalues -- 4.02786 4.05605 4.05904 4.08038 4.09286 Alpha virt. eigenvalues -- 4.09931 4.11071 4.11657 4.13206 4.14712 Alpha virt. eigenvalues -- 4.15832 4.17765 4.19568 4.20865 4.23185 Alpha virt. eigenvalues -- 4.24387 4.25490 4.27372 4.30503 4.31510 Alpha virt. eigenvalues -- 4.33849 4.34974 4.37977 4.41237 4.43055 Alpha virt. eigenvalues -- 4.44990 4.47164 4.49235 4.52751 4.54228 Alpha virt. eigenvalues -- 4.58655 4.60821 4.63346 4.67560 4.68267 Alpha virt. eigenvalues -- 4.70083 4.72454 4.74181 4.76684 4.77571 Alpha virt. eigenvalues -- 4.80566 4.81820 4.85464 4.87380 4.89833 Alpha virt. eigenvalues -- 4.92141 5.00098 5.03349 5.04551 5.07428 Alpha virt. eigenvalues -- 5.08429 5.12006 5.13164 5.16023 5.18403 Alpha virt. eigenvalues -- 5.21700 5.24331 5.25478 5.26993 5.30221 Alpha virt. eigenvalues -- 5.32105 5.33918 5.34511 5.35791 5.37636 Alpha virt. eigenvalues -- 5.40772 5.41362 5.43044 5.48356 5.50367 Alpha virt. eigenvalues -- 5.54793 5.59183 5.60680 5.62924 5.65980 Alpha virt. eigenvalues -- 5.66924 5.67811 5.70883 5.73150 5.74147 Alpha virt. eigenvalues -- 5.78498 5.83125 6.00171 6.19167 6.21192 Alpha virt. eigenvalues -- 6.41772 6.52031 6.57774 6.59598 6.67489 Alpha virt. eigenvalues -- 6.72500 6.79249 6.90040 6.92535 6.97220 Alpha virt. eigenvalues -- 7.14522 7.22527 7.27910 7.44144 7.63694 Alpha virt. eigenvalues -- 23.36951 23.43558 23.62793 23.88731 23.92030 Alpha virt. eigenvalues -- 44.51870 44.62572 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.804785 -0.098363 -0.033360 -0.001004 -0.010017 0.061052 2 C -0.098363 5.725899 -0.187165 -0.028613 0.023702 0.159675 3 C -0.033360 -0.187165 6.971989 0.309593 0.352664 -0.326419 4 H -0.001004 -0.028613 0.309593 0.398751 -0.011579 -0.065405 5 H -0.010017 0.023702 0.352664 -0.011579 0.380372 0.013754 6 C 0.061052 0.159675 -0.326419 -0.065405 0.013754 5.820860 7 O -0.000966 0.010747 -0.052948 0.014338 -0.005458 -0.160705 8 H -0.043512 0.019799 0.000529 0.023927 -0.004248 -0.036554 9 C 0.004573 -0.022366 0.044572 -0.039777 -0.009978 -0.150651 10 H 0.000304 -0.000382 -0.015500 0.003852 -0.009551 -0.044034 11 H -0.000445 0.007012 -0.025064 -0.011897 0.001692 -0.024599 12 H 0.000158 -0.001895 0.006215 0.000243 -0.000384 -0.037790 13 C 0.056045 -0.363532 -0.197552 0.024706 -0.079094 -0.037982 14 H 0.002043 -0.048206 0.007861 -0.002865 0.001162 -0.010780 15 H -0.008527 -0.019995 -0.009250 -0.004251 -0.002982 -0.001037 16 H -0.028449 -0.005197 0.003598 -0.000144 0.001636 -0.001002 17 H -0.006571 0.009571 -0.068671 0.003968 -0.003179 0.358777 7 8 9 10 11 12 1 O -0.000966 -0.043512 0.004573 0.000304 -0.000445 0.000158 2 C 0.010747 0.019799 -0.022366 -0.000382 0.007012 -0.001895 3 C -0.052948 0.000529 0.044572 -0.015500 -0.025064 0.006215 4 H 0.014338 0.023927 -0.039777 0.003852 -0.011897 0.000243 5 H -0.005458 -0.004248 -0.009978 -0.009551 0.001692 -0.000384 6 C -0.160705 -0.036554 -0.150651 -0.044034 -0.024599 -0.037790 7 O 8.760216 0.165488 0.040632 -0.004269 -0.004187 -0.008829 8 H 0.165488 0.529725 -0.024695 -0.002012 -0.000670 0.003416 9 C 0.040632 -0.024695 6.313654 0.407847 0.406396 0.404945 10 H -0.004269 -0.002012 0.407847 0.316629 0.022040 0.024616 11 H -0.004187 -0.000670 0.406396 0.022040 0.317487 0.019409 12 H -0.008829 0.003416 0.404945 0.024616 0.019409 0.300971 13 C -0.003087 0.012515 -0.005585 0.000786 -0.000349 0.000165 14 H 0.000095 -0.000747 -0.000420 0.000028 0.000253 -0.000059 15 H 0.000185 -0.000732 0.000103 0.000012 0.000038 0.000009 16 H -0.000099 0.000281 -0.000046 0.000010 0.000005 -0.000009 17 H -0.106009 0.028698 -0.045748 -0.002211 -0.004487 -0.004441 13 14 15 16 17 1 O 0.056045 0.002043 -0.008527 -0.028449 -0.006571 2 C -0.363532 -0.048206 -0.019995 -0.005197 0.009571 3 C -0.197552 0.007861 -0.009250 0.003598 -0.068671 4 H 0.024706 -0.002865 -0.004251 -0.000144 0.003968 5 H -0.079094 0.001162 -0.002982 0.001636 -0.003179 6 C -0.037982 -0.010780 -0.001037 -0.001002 0.358777 7 O -0.003087 0.000095 0.000185 -0.000099 -0.106009 8 H 0.012515 -0.000747 -0.000732 0.000281 0.028698 9 C -0.005585 -0.000420 0.000103 -0.000046 -0.045748 10 H 0.000786 0.000028 0.000012 0.000010 -0.002211 11 H -0.000349 0.000253 0.000038 0.000005 -0.004487 12 H 0.000165 -0.000059 0.000009 -0.000009 -0.004441 13 C 6.492010 0.392804 0.394998 0.373763 0.003859 14 H 0.392804 0.349793 0.010072 0.019952 -0.000902 15 H 0.394998 0.010072 0.331267 0.020512 -0.000103 16 H 0.373763 0.019952 0.020512 0.318675 0.000225 17 H 0.003859 -0.000902 -0.000103 0.000225 0.462245 Mulliken charges: 1 1 O -0.697748 2 C 0.819310 3 C -0.781092 4 H 0.386157 5 H 0.361487 6 C 0.482840 7 O -0.645143 8 H 0.328792 9 C -1.323457 10 H 0.301833 11 H 0.297366 12 H 0.293260 13 C -1.064470 14 H 0.279914 15 H 0.289682 16 H 0.296289 17 H 0.374980 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.697748 2 C 0.819310 3 C -0.033447 6 C 0.857819 7 O -0.316351 9 C -0.430998 13 C -0.198586 APT charges: 1 1 O -0.532973 2 C 0.931546 3 C -0.853572 4 H 0.504499 5 H 0.430013 6 C 0.404592 7 O -0.897413 8 H 0.586562 9 C -2.211223 10 H 0.483777 11 H 0.379337 12 H 0.712451 13 C -2.032344 14 H 0.274930 15 H 0.488475 16 H 0.806782 17 H 0.524560 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.532973 2 C 0.931546 3 C 0.080940 6 C 0.929152 7 O -0.310851 9 C -0.635657 13 C -0.462157 Electronic spatial extent (au): = 949.2675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3123 Y= -4.7284 Z= 1.0351 Tot= 5.0151 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9406 YY= -49.9139 ZZ= -42.8657 XY= -1.0556 XZ= 0.9750 YZ= 1.6283 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9661 YY= -4.0072 ZZ= 3.0410 XY= -1.0556 XZ= 0.9750 YZ= 1.6283 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8398 YYY= -53.2894 ZZZ= 10.9808 XYY= -2.3027 XXY= -31.0964 XXZ= 8.8668 XZZ= -3.7537 YZZ= -15.7138 YYZ= 6.0185 XYZ= 1.8321 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -811.0193 YYYY= -297.7292 ZZZZ= -104.3084 XXXY= -7.6118 XXXZ= 1.0644 YYYX= 2.3585 YYYZ= 19.7629 ZZZX= 0.4452 ZZZY= 19.4373 XXYY= -216.7679 XXZZ= -156.1042 YYZZ= -70.4295 XXYZ= 14.7294 YYXZ= 0.9069 ZZXY= -0.9027 N-N= 3.181032787455D+02 E-N=-1.446697552954D+03 KE= 3.453240161103D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.591 0.977 85.306 0.793 -3.704 73.543 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000041156 -0.000167371 0.000227693 2 6 0.000042930 0.000101639 0.000065106 3 6 -0.000023059 0.000026186 0.000065997 4 1 0.000049469 -0.000059372 0.000101375 5 1 -0.000006439 0.000030683 0.000109424 6 6 -0.000023885 0.000042757 0.000002546 7 8 0.000030612 -0.000038127 -0.000087335 8 1 -0.000072296 0.000007253 -0.000030955 9 6 -0.000054504 -0.000009069 -0.000016445 10 1 0.000032016 -0.000068682 0.000046863 11 1 -0.000030498 0.000075950 0.000049064 12 1 -0.000011109 0.000003703 -0.000094172 13 6 -0.000037065 -0.000084778 -0.000048112 14 1 0.000123097 -0.000126125 -0.000215584 15 1 0.000036302 0.000178437 -0.000123957 16 1 0.000053047 -0.000008682 -0.000007210 17 1 -0.000067463 0.000095598 -0.000044297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227693 RMS 0.000081205 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000296537 Current lowest Hessian eigenvalue = 0.0000653048 Pt 50 Step number 1 out of a maximum of 40 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09978 NET REACTION COORDINATE UP TO THIS POINT = 4.98859 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.579233 1.540580 -0.483089 2 6 0 1.416952 0.359548 -0.247537 3 6 0 0.095334 -0.304474 -0.559094 4 1 0 -0.118140 -0.177608 -1.623051 5 1 0 0.135508 -1.368670 -0.331785 6 6 0 -1.034781 0.358671 0.241289 7 8 0 -1.217020 1.705195 -0.162120 8 1 0 -0.343300 2.096843 -0.292390 9 6 0 -2.349073 -0.365585 0.040655 10 1 0 -2.614968 -0.367080 -1.017016 11 1 0 -2.278214 -1.395159 0.389231 12 1 0 -3.138962 0.137311 0.596989 13 6 0 2.477181 -0.471120 0.409620 14 1 0 2.087869 -0.841988 1.360961 15 1 0 2.691961 -1.346905 -0.204463 16 1 0 3.378745 0.110396 0.576022 17 1 0 -0.768326 0.330046 1.305778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215178 0.000000 3 C 2.368956 1.511511 0.000000 4 H 2.670723 2.130044 1.092553 0.000000 5 H 3.251302 2.153121 1.088943 1.774918 0.000000 6 C 2.958835 2.499989 1.535426 2.145597 2.163722 7 O 2.819424 2.959032 2.432824 2.624272 3.362553 8 H 2.010455 2.473600 2.455576 2.644709 3.498655 9 C 4.397654 3.846013 2.517649 2.789321 2.705186 10 H 4.638488 4.168509 2.749427 2.576301 3.006300 11 H 4.925383 4.139893 2.778965 3.193372 2.519249 12 H 5.039553 4.638854 3.463001 3.762063 3.721929 13 C 2.377009 1.498649 2.576698 3.309621 2.615093 14 H 3.055464 2.116857 2.818817 3.769908 2.637138 15 H 3.106986 2.130606 2.820443 3.358023 2.559714 16 H 2.530886 2.142185 3.498770 4.140903 3.678360 17 H 3.190058 2.681249 2.150876 3.042777 2.526690 6 7 8 9 10 6 C 0.000000 7 O 1.417419 0.000000 8 H 1.945303 0.966305 0.000000 9 C 1.513989 2.368711 3.193367 0.000000 10 H 2.146400 2.641861 3.428771 1.090583 0.000000 11 H 2.154978 3.322998 4.050009 1.089288 1.774227 12 H 2.145484 2.593910 3.527958 1.089191 1.770309 13 C 3.612585 4.325547 3.878449 4.841487 5.289243 14 H 3.527916 4.441870 4.157028 4.653667 5.291218 15 H 4.122656 4.959560 4.591290 5.141507 5.457453 16 H 4.433159 4.920294 4.307404 5.772440 6.220156 17 H 1.097705 2.060846 2.419992 2.140840 3.048187 11 12 13 14 15 11 H 0.000000 12 H 1.769892 0.000000 13 C 4.844383 5.652111 0.000000 14 H 4.506987 5.372378 1.092775 0.000000 15 H 5.005741 6.069999 1.090976 1.752262 0.000000 16 H 5.856856 6.517796 1.085664 1.785924 1.790127 17 H 2.469038 2.481823 3.460965 3.087808 4.131171 16 17 16 H 0.000000 17 H 4.216513 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8789044 1.6764222 1.3569738 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.0761545073 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.579233 1.540580 -0.483089 2 C 2 1.9255 1.100 1.416952 0.359548 -0.247537 3 C 3 1.9255 1.100 0.095334 -0.304474 -0.559094 4 H 4 1.4430 1.100 -0.118140 -0.177608 -1.623051 5 H 5 1.4430 1.100 0.135508 -1.368670 -0.331785 6 C 6 1.9255 1.100 -1.034781 0.358671 0.241289 7 O 7 1.7500 1.100 -1.217020 1.705195 -0.162120 8 H 8 1.4430 1.100 -0.343300 2.096843 -0.292390 9 C 9 1.9255 1.100 -2.349073 -0.365585 0.040655 10 H 10 1.4430 1.100 -2.614968 -0.367080 -1.017016 11 H 11 1.4430 1.100 -2.278214 -1.395159 0.389231 12 H 12 1.4430 1.100 -3.138962 0.137311 0.596989 13 C 13 1.9255 1.100 2.477181 -0.471120 0.409620 14 H 14 1.4430 1.100 2.087869 -0.841988 1.360961 15 H 15 1.4430 1.100 2.691961 -1.346905 -0.204463 16 H 16 1.4430 1.100 3.378745 0.110396 0.576022 17 H 17 1.4430 1.100 -0.768326 0.330046 1.305778 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.38D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002232 0.001145 0.002550 Rot= 0.999999 -0.000817 0.000721 -0.000218 Ang= -0.13 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5243052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1322. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 734 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1322. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1296 998. Error on total polarization charges = 0.01161 SCF Done: E(RM062X) = -346.998098357 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10412413D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63485 -19.62171 -10.64408 -10.59842 -10.54602 Alpha occ. eigenvalues -- -10.54290 -10.52640 -1.18821 -1.14571 -0.89920 Alpha occ. eigenvalues -- -0.85129 -0.80049 -0.68660 -0.63270 -0.60008 Alpha occ. eigenvalues -- -0.55843 -0.55661 -0.52758 -0.50358 -0.48902 Alpha occ. eigenvalues -- -0.46183 -0.45571 -0.45124 -0.44012 -0.42694 Alpha occ. eigenvalues -- -0.40841 -0.35195 -0.33427 Alpha virt. eigenvalues -- 0.00668 0.01354 0.03207 0.03565 0.03846 Alpha virt. eigenvalues -- 0.05837 0.06247 0.07058 0.07504 0.08257 Alpha virt. eigenvalues -- 0.09288 0.10169 0.10859 0.12308 0.12408 Alpha virt. eigenvalues -- 0.13776 0.14015 0.14683 0.15521 0.16351 Alpha virt. eigenvalues -- 0.17590 0.18089 0.18712 0.19747 0.20240 Alpha virt. eigenvalues -- 0.21233 0.21791 0.21960 0.23595 0.24015 Alpha virt. eigenvalues -- 0.24847 0.25083 0.25869 0.26443 0.26609 Alpha virt. eigenvalues -- 0.27048 0.27462 0.27768 0.28046 0.29148 Alpha virt. eigenvalues -- 0.29410 0.30423 0.30710 0.30798 0.31324 Alpha virt. eigenvalues -- 0.31794 0.32435 0.32634 0.33398 0.33652 Alpha virt. eigenvalues -- 0.34349 0.35049 0.35887 0.36940 0.37531 Alpha virt. eigenvalues -- 0.37984 0.38428 0.38790 0.39631 0.40042 Alpha virt. eigenvalues -- 0.40740 0.41660 0.42028 0.42815 0.43035 Alpha virt. eigenvalues -- 0.43587 0.44079 0.44981 0.45117 0.45717 Alpha virt. eigenvalues -- 0.46933 0.47303 0.47901 0.48035 0.48565 Alpha virt. eigenvalues -- 0.50067 0.50621 0.51023 0.51355 0.53113 Alpha virt. eigenvalues -- 0.53716 0.54307 0.55468 0.56606 0.57486 Alpha virt. eigenvalues -- 0.58660 0.59273 0.59490 0.60783 0.61599 Alpha virt. eigenvalues -- 0.62149 0.62646 0.63329 0.65277 0.65476 Alpha virt. eigenvalues -- 0.67840 0.68137 0.68500 0.69274 0.69899 Alpha virt. eigenvalues -- 0.70829 0.71091 0.71290 0.71822 0.73454 Alpha virt. eigenvalues -- 0.73776 0.74890 0.75148 0.75916 0.76651 Alpha virt. eigenvalues -- 0.77069 0.77849 0.78533 0.79308 0.79983 Alpha virt. eigenvalues -- 0.81389 0.81967 0.82960 0.83960 0.85594 Alpha virt. eigenvalues -- 0.88560 0.89386 0.90949 0.91238 0.94314 Alpha virt. eigenvalues -- 0.95325 0.95880 0.97494 0.98982 0.99279 Alpha virt. eigenvalues -- 1.00741 1.01936 1.03161 1.05346 1.06649 Alpha virt. eigenvalues -- 1.09110 1.09620 1.11873 1.14050 1.14693 Alpha virt. eigenvalues -- 1.15628 1.17159 1.18570 1.20764 1.22219 Alpha virt. eigenvalues -- 1.23356 1.24408 1.24569 1.26593 1.27048 Alpha virt. eigenvalues -- 1.27999 1.29961 1.30414 1.31280 1.34183 Alpha virt. eigenvalues -- 1.34795 1.35847 1.37049 1.38043 1.40316 Alpha virt. eigenvalues -- 1.40827 1.41349 1.44696 1.45242 1.46192 Alpha virt. eigenvalues -- 1.47237 1.49388 1.52103 1.52614 1.56454 Alpha virt. eigenvalues -- 1.56657 1.59287 1.60140 1.62446 1.63958 Alpha virt. eigenvalues -- 1.65082 1.66042 1.67465 1.67918 1.68751 Alpha virt. eigenvalues -- 1.69277 1.70580 1.71801 1.75572 1.75810 Alpha virt. eigenvalues -- 1.77730 1.79068 1.85173 1.87322 1.89979 Alpha virt. eigenvalues -- 1.91227 1.93053 1.94769 1.96696 2.02395 Alpha virt. eigenvalues -- 2.03611 2.04707 2.10128 2.12210 2.14119 Alpha virt. eigenvalues -- 2.14801 2.18271 2.21417 2.22289 2.24147 Alpha virt. eigenvalues -- 2.29920 2.30870 2.32432 2.35028 2.37370 Alpha virt. eigenvalues -- 2.42058 2.45602 2.49647 2.56597 2.58154 Alpha virt. eigenvalues -- 2.62101 2.64901 2.68698 2.72165 2.73916 Alpha virt. eigenvalues -- 2.75255 2.76003 2.80249 2.81151 2.82824 Alpha virt. eigenvalues -- 2.84939 2.88697 2.88866 2.89055 2.91483 Alpha virt. eigenvalues -- 2.93481 2.94917 2.95413 2.96762 2.97068 Alpha virt. eigenvalues -- 3.01314 3.02284 3.04513 3.05915 3.08298 Alpha virt. eigenvalues -- 3.09061 3.09671 3.10812 3.12856 3.14473 Alpha virt. eigenvalues -- 3.15530 3.15840 3.17848 3.20699 3.21347 Alpha virt. eigenvalues -- 3.23241 3.24665 3.26409 3.26626 3.28289 Alpha virt. eigenvalues -- 3.28582 3.31520 3.34284 3.36050 3.36964 Alpha virt. eigenvalues -- 3.38555 3.39167 3.40782 3.41742 3.42282 Alpha virt. eigenvalues -- 3.45616 3.47193 3.48186 3.49446 3.50441 Alpha virt. eigenvalues -- 3.53060 3.53668 3.54657 3.54983 3.57247 Alpha virt. eigenvalues -- 3.58039 3.60853 3.61300 3.62657 3.63159 Alpha virt. eigenvalues -- 3.66620 3.69521 3.70489 3.72971 3.74980 Alpha virt. eigenvalues -- 3.76538 3.79550 3.83640 3.83969 3.86761 Alpha virt. eigenvalues -- 3.87783 3.89332 3.91369 3.92677 3.95277 Alpha virt. eigenvalues -- 3.97519 3.98054 3.99277 4.00976 4.02483 Alpha virt. eigenvalues -- 4.02770 4.05538 4.05932 4.07997 4.09320 Alpha virt. eigenvalues -- 4.09894 4.11098 4.11719 4.13342 4.14755 Alpha virt. eigenvalues -- 4.15800 4.17687 4.19631 4.20846 4.23092 Alpha virt. eigenvalues -- 4.24499 4.25527 4.27342 4.30486 4.31486 Alpha virt. eigenvalues -- 4.33890 4.35026 4.37946 4.41246 4.43041 Alpha virt. eigenvalues -- 4.44995 4.47289 4.49302 4.52613 4.54356 Alpha virt. eigenvalues -- 4.58818 4.60920 4.63355 4.67630 4.68354 Alpha virt. eigenvalues -- 4.70103 4.72443 4.74327 4.76754 4.77604 Alpha virt. eigenvalues -- 4.80846 4.81740 4.85376 4.87435 4.89754 Alpha virt. eigenvalues -- 4.92143 5.00112 5.03397 5.04578 5.07443 Alpha virt. eigenvalues -- 5.08409 5.12016 5.13160 5.16111 5.18454 Alpha virt. eigenvalues -- 5.21787 5.24318 5.25479 5.26968 5.30285 Alpha virt. eigenvalues -- 5.32106 5.33861 5.34666 5.35806 5.37604 Alpha virt. eigenvalues -- 5.40784 5.41454 5.43117 5.48433 5.50462 Alpha virt. eigenvalues -- 5.54880 5.59112 5.60638 5.62813 5.66015 Alpha virt. eigenvalues -- 5.66949 5.67837 5.70879 5.73152 5.74058 Alpha virt. eigenvalues -- 5.78542 5.83256 6.00173 6.19059 6.21144 Alpha virt. eigenvalues -- 6.41839 6.52041 6.57788 6.59514 6.67372 Alpha virt. eigenvalues -- 6.72557 6.79587 6.89914 6.92572 6.97245 Alpha virt. eigenvalues -- 7.14522 7.22649 7.27922 7.44184 7.63735 Alpha virt. eigenvalues -- 23.36976 23.43506 23.62665 23.88810 23.92088 Alpha virt. eigenvalues -- 44.51812 44.62575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.807612 -0.094881 -0.034547 -0.000496 -0.010254 0.060813 2 C -0.094881 5.717561 -0.174009 -0.030439 0.023728 0.157560 3 C -0.034547 -0.174009 6.958752 0.312919 0.352076 -0.326939 4 H -0.000496 -0.030439 0.312919 0.400168 -0.010134 -0.069096 5 H -0.010254 0.023728 0.352076 -0.010134 0.377454 0.014244 6 C 0.060813 0.157560 -0.326939 -0.069096 0.014244 5.827811 7 O -0.001139 0.010237 -0.052956 0.014987 -0.005500 -0.160445 8 H -0.046392 0.020305 0.000286 0.024191 -0.004348 -0.037778 9 C 0.004432 -0.021184 0.042979 -0.038787 -0.010147 -0.152351 10 H 0.000298 -0.000296 -0.015566 0.003602 -0.009555 -0.044003 11 H -0.000429 0.006832 -0.024773 -0.011846 0.001813 -0.024625 12 H 0.000159 -0.001880 0.006395 0.000304 -0.000406 -0.038233 13 C 0.055602 -0.368497 -0.195502 0.023241 -0.078898 -0.038920 14 H 0.002067 -0.047781 0.007033 -0.002936 0.001254 -0.010202 15 H -0.008362 -0.019969 -0.009978 -0.004341 -0.002879 -0.000976 16 H -0.028756 -0.005425 0.003685 -0.000228 0.001729 -0.001106 17 H -0.006516 0.007402 -0.066423 0.003498 -0.002484 0.358984 7 8 9 10 11 12 1 O -0.001139 -0.046392 0.004432 0.000298 -0.000429 0.000159 2 C 0.010237 0.020305 -0.021184 -0.000296 0.006832 -0.001880 3 C -0.052956 0.000286 0.042979 -0.015566 -0.024773 0.006395 4 H 0.014987 0.024191 -0.038787 0.003602 -0.011846 0.000304 5 H -0.005500 -0.004348 -0.010147 -0.009555 0.001813 -0.000406 6 C -0.160445 -0.037778 -0.152351 -0.044003 -0.024625 -0.038233 7 O 8.760733 0.165838 0.040518 -0.004473 -0.004100 -0.008902 8 H 0.165838 0.531252 -0.024502 -0.001938 -0.000679 0.003358 9 C 0.040518 -0.024502 6.314282 0.407757 0.406773 0.405154 10 H -0.004473 -0.001938 0.407757 0.316674 0.022080 0.024520 11 H -0.004100 -0.000679 0.406773 0.022080 0.316893 0.019528 12 H -0.008902 0.003358 0.405154 0.024520 0.019528 0.300968 13 C -0.002875 0.012670 -0.005414 0.000792 -0.000368 0.000159 14 H 0.000039 -0.000686 -0.000426 0.000023 0.000251 -0.000056 15 H 0.000173 -0.000742 0.000098 0.000011 0.000039 0.000009 16 H -0.000086 0.000296 -0.000051 0.000010 0.000005 -0.000009 17 H -0.106420 0.028628 -0.044932 -0.002153 -0.004718 -0.004359 13 14 15 16 17 1 O 0.055602 0.002067 -0.008362 -0.028756 -0.006516 2 C -0.368497 -0.047781 -0.019969 -0.005425 0.007402 3 C -0.195502 0.007033 -0.009978 0.003685 -0.066423 4 H 0.023241 -0.002936 -0.004341 -0.000228 0.003498 5 H -0.078898 0.001254 -0.002879 0.001729 -0.002484 6 C -0.038920 -0.010202 -0.000976 -0.001106 0.358984 7 O -0.002875 0.000039 0.000173 -0.000086 -0.106420 8 H 0.012670 -0.000686 -0.000742 0.000296 0.028628 9 C -0.005414 -0.000426 0.000098 -0.000051 -0.044932 10 H 0.000792 0.000023 0.000011 0.000010 -0.002153 11 H -0.000368 0.000251 0.000039 0.000005 -0.004718 12 H 0.000159 -0.000056 0.000009 -0.000009 -0.004359 13 C 6.498826 0.393561 0.394637 0.373581 0.003712 14 H 0.393561 0.348358 0.010354 0.020185 -0.000819 15 H 0.394637 0.010354 0.330312 0.020270 -0.000033 16 H 0.373581 0.020185 0.020270 0.318870 0.000286 17 H 0.003712 -0.000819 -0.000033 0.000286 0.462239 Mulliken charges: 1 1 O -0.699211 2 C 0.820739 3 C -0.783433 4 H 0.385391 5 H 0.362307 6 C 0.485262 7 O -0.645631 8 H 0.330240 9 C -1.324200 10 H 0.302218 11 H 0.297323 12 H 0.293292 13 C -1.066305 14 H 0.279782 15 H 0.291375 16 H 0.296745 17 H 0.374107 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.699211 2 C 0.820739 3 C -0.035735 6 C 0.859369 7 O -0.315391 9 C -0.431367 13 C -0.198404 Electronic spatial extent (au): = 950.2059 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3367 Y= -4.7336 Z= 1.0194 Tot= 5.0233 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9160 YY= -49.9376 ZZ= -42.8346 XY= -1.0462 XZ= 0.8641 YZ= 1.5992 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9801 YY= -4.0415 ZZ= 3.0614 XY= -1.0462 XZ= 0.8641 YZ= 1.5992 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4920 YYY= -53.4060 ZZZ= 10.6709 XYY= -2.2460 XXY= -31.1483 XXZ= 8.6925 XZZ= -3.5917 YZZ= -15.7102 YYZ= 5.9129 XYZ= 1.6489 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -812.6964 YYYY= -298.7639 ZZZZ= -102.9592 XXXY= -6.9532 XXXZ= 0.0965 YYYX= 2.8897 YYYZ= 19.3691 ZZZX= -0.3094 ZZZY= 19.1626 XXYY= -217.3292 XXZZ= -156.1028 YYZZ= -70.1073 XXYZ= 14.5701 YYXZ= 0.3867 ZZXY= -0.6236 N-N= 3.180761545073D+02 E-N=-1.446647805743D+03 KE= 3.453252004570D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.560 0.928 85.363 0.838 -3.585 73.471 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000040780 -0.000071791 0.000202064 2 6 0.000020680 0.000059255 0.000068613 3 6 -0.000008210 0.000013692 0.000066806 4 1 0.000042961 -0.000050439 0.000073562 5 1 -0.000002619 0.000016646 0.000107854 6 6 -0.000030592 0.000032457 -0.000001840 7 8 -0.000004029 -0.000010789 -0.000080678 8 1 -0.000051830 0.000010769 -0.000025113 9 6 -0.000033173 -0.000002061 -0.000009688 10 1 0.000024332 -0.000064094 0.000011634 11 1 -0.000025036 0.000044795 0.000052406 12 1 -0.000029022 0.000016929 -0.000076889 13 6 0.000013516 -0.000072103 -0.000049272 14 1 0.000125572 -0.000119541 -0.000169531 15 1 0.000033513 0.000131824 -0.000125054 16 1 0.000031486 -0.000025156 -0.000025516 17 1 -0.000066767 0.000089606 -0.000019359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202064 RMS 0.000067029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 40 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09981 NET REACTION COORDINATE UP TO THIS POINT = 5.08840 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.574238 1.544974 -0.461711 2 6 0 1.416411 0.360937 -0.238140 3 6 0 0.095347 -0.304256 -0.550511 4 1 0 -0.113175 -0.183516 -1.616329 5 1 0 0.135395 -1.367444 -0.318369 6 6 0 -1.038926 0.362200 0.240800 7 8 0 -1.221505 1.705889 -0.172067 8 1 0 -0.347164 2.098586 -0.295465 9 6 0 -2.351371 -0.365224 0.039728 10 1 0 -2.612774 -0.374927 -1.019082 11 1 0 -2.280787 -1.392141 0.396241 12 1 0 -3.144302 0.140818 0.588918 13 6 0 2.483260 -0.474323 0.402365 14 1 0 2.100246 -0.859948 1.350428 15 1 0 2.698088 -1.340733 -0.225138 16 1 0 3.383548 0.108281 0.571816 17 1 0 -0.776527 0.340829 1.306517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215251 0.000000 3 C 2.369526 1.511710 0.000000 4 H 2.677346 2.129664 1.092715 0.000000 5 H 3.251614 2.152845 1.088974 1.774309 0.000000 6 C 2.953151 2.501613 1.535224 2.145635 2.164110 7 O 2.815309 2.961733 2.432694 2.623764 3.362731 8 H 2.006466 2.476470 2.456524 2.647154 3.499536 9 C 4.394395 3.847169 2.517644 2.790173 2.704938 10 H 4.639801 4.169616 2.749268 2.577079 3.004750 11 H 4.921783 4.140652 2.779542 3.195271 2.519765 12 H 5.033895 4.640322 3.462906 3.762451 3.722155 13 C 2.377080 1.498690 2.576630 3.301691 2.613349 14 H 3.056826 2.117012 2.818152 3.762770 2.627371 15 H 3.105852 2.130387 2.820357 3.343316 2.564528 16 H 2.530981 2.142309 3.498867 4.135238 3.677050 17 H 3.178473 2.682415 2.150548 3.042697 2.527856 6 7 8 9 10 6 C 0.000000 7 O 1.417496 0.000000 8 H 1.944518 0.966390 0.000000 9 C 1.513964 2.368747 3.193675 0.000000 10 H 2.146545 2.642510 3.431454 1.090645 0.000000 11 H 2.155016 3.323078 4.050004 1.089332 1.774283 12 H 2.145415 2.593395 3.526892 1.089232 1.770361 13 C 3.623764 4.336885 3.888203 4.849440 5.291498 14 H 3.546734 4.464923 4.177523 4.666860 5.297394 15 H 4.133081 4.964669 4.594282 5.149643 5.456041 16 H 4.442108 4.930742 4.316445 5.778981 6.222566 17 H 1.097754 2.060972 2.416694 2.140887 3.048364 11 12 13 14 15 11 H 0.000000 12 H 1.769956 0.000000 13 C 4.851656 5.664155 0.000000 14 H 4.515214 5.393210 1.092808 0.000000 15 H 5.017764 6.082040 1.091136 1.752420 0.000000 16 H 5.862319 6.527954 1.085662 1.786217 1.790149 17 H 2.468721 2.482199 3.479680 3.117630 4.152899 16 17 16 H 0.000000 17 H 4.230850 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8907991 1.6747894 1.3537726 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.0299438015 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.574238 1.544974 -0.461711 2 C 2 1.9255 1.100 1.416411 0.360937 -0.238140 3 C 3 1.9255 1.100 0.095347 -0.304256 -0.550511 4 H 4 1.4430 1.100 -0.113175 -0.183516 -1.616329 5 H 5 1.4430 1.100 0.135395 -1.367444 -0.318369 6 C 6 1.9255 1.100 -1.038926 0.362200 0.240800 7 O 7 1.7500 1.100 -1.221505 1.705889 -0.172067 8 H 8 1.4430 1.100 -0.347164 2.098586 -0.295465 9 C 9 1.9255 1.100 -2.351371 -0.365224 0.039728 10 H 10 1.4430 1.100 -2.612774 -0.374927 -1.019082 11 H 11 1.4430 1.100 -2.280787 -1.392141 0.396241 12 H 12 1.4430 1.100 -3.144302 0.140818 0.588918 13 C 13 1.9255 1.100 2.483260 -0.474323 0.402365 14 H 14 1.4430 1.100 2.100246 -0.859948 1.350428 15 H 15 1.4430 1.100 2.698088 -1.340733 -0.225138 16 H 16 1.4430 1.100 3.383548 0.108281 0.571816 17 H 17 1.4430 1.100 -0.776527 0.340829 1.306517 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.35D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002294 0.001161 0.002634 Rot= 0.999999 -0.000981 0.000723 -0.000247 Ang= -0.14 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5227200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1319. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 1193 569. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1319. Iteration 1 A^-1*A deviation from orthogonality is 1.11D-15 for 1095 40. Error on total polarization charges = 0.01164 SCF Done: E(RM062X) = -346.998140571 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10713058D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63491 -19.62146 -10.64416 -10.59821 -10.54601 Alpha occ. eigenvalues -- -10.54291 -10.52634 -1.18822 -1.14547 -0.89909 Alpha occ. eigenvalues -- -0.85129 -0.80041 -0.68642 -0.63271 -0.59999 Alpha occ. eigenvalues -- -0.55832 -0.55649 -0.52753 -0.50359 -0.48895 Alpha occ. eigenvalues -- -0.46174 -0.45580 -0.45110 -0.43996 -0.42690 Alpha occ. eigenvalues -- -0.40845 -0.35178 -0.33423 Alpha virt. eigenvalues -- 0.00667 0.01359 0.03205 0.03558 0.03862 Alpha virt. eigenvalues -- 0.05834 0.06234 0.07062 0.07516 0.08252 Alpha virt. eigenvalues -- 0.09285 0.10152 0.10867 0.12288 0.12424 Alpha virt. eigenvalues -- 0.13768 0.14031 0.14674 0.15570 0.16322 Alpha virt. eigenvalues -- 0.17565 0.18053 0.18770 0.19751 0.20281 Alpha virt. eigenvalues -- 0.21205 0.21813 0.21965 0.23578 0.24009 Alpha virt. eigenvalues -- 0.24842 0.25049 0.25867 0.26425 0.26654 Alpha virt. eigenvalues -- 0.27034 0.27457 0.27801 0.28027 0.29151 Alpha virt. eigenvalues -- 0.29447 0.30438 0.30717 0.30793 0.31293 Alpha virt. eigenvalues -- 0.31799 0.32430 0.32617 0.33337 0.33697 Alpha virt. eigenvalues -- 0.34354 0.35054 0.35874 0.36933 0.37534 Alpha virt. eigenvalues -- 0.37971 0.38415 0.38779 0.39611 0.40029 Alpha virt. eigenvalues -- 0.40725 0.41678 0.42041 0.42829 0.43050 Alpha virt. eigenvalues -- 0.43523 0.44054 0.44937 0.45123 0.45757 Alpha virt. eigenvalues -- 0.46943 0.47270 0.47857 0.48103 0.48632 Alpha virt. eigenvalues -- 0.50046 0.50576 0.50989 0.51329 0.53072 Alpha virt. eigenvalues -- 0.53762 0.54354 0.55495 0.56565 0.57435 Alpha virt. eigenvalues -- 0.58763 0.59247 0.59456 0.60826 0.61640 Alpha virt. eigenvalues -- 0.62112 0.62693 0.63279 0.65261 0.65442 Alpha virt. eigenvalues -- 0.67793 0.68124 0.68547 0.69198 0.69921 Alpha virt. eigenvalues -- 0.70833 0.71126 0.71323 0.71881 0.73434 Alpha virt. eigenvalues -- 0.73772 0.74866 0.75193 0.75936 0.76585 Alpha virt. eigenvalues -- 0.77028 0.77749 0.78516 0.79267 0.79970 Alpha virt. eigenvalues -- 0.81472 0.82012 0.82922 0.84005 0.85693 Alpha virt. eigenvalues -- 0.88549 0.89433 0.90871 0.91270 0.94144 Alpha virt. eigenvalues -- 0.95421 0.95954 0.97417 0.99045 0.99266 Alpha virt. eigenvalues -- 1.00889 1.01914 1.03107 1.05317 1.06668 Alpha virt. eigenvalues -- 1.09142 1.09579 1.11811 1.14081 1.14567 Alpha virt. eigenvalues -- 1.15615 1.17172 1.18568 1.20752 1.22353 Alpha virt. eigenvalues -- 1.23269 1.24398 1.24541 1.26516 1.27065 Alpha virt. eigenvalues -- 1.27994 1.30008 1.30448 1.31319 1.34255 Alpha virt. eigenvalues -- 1.34704 1.35903 1.37054 1.37981 1.40263 Alpha virt. eigenvalues -- 1.40857 1.41343 1.44624 1.45255 1.46269 Alpha virt. eigenvalues -- 1.47237 1.49312 1.52157 1.52593 1.56479 Alpha virt. eigenvalues -- 1.56655 1.59235 1.60029 1.62367 1.64044 Alpha virt. eigenvalues -- 1.65052 1.66138 1.67481 1.67914 1.68785 Alpha virt. eigenvalues -- 1.69317 1.70576 1.71765 1.75610 1.75865 Alpha virt. eigenvalues -- 1.77700 1.79016 1.85126 1.87400 1.89912 Alpha virt. eigenvalues -- 1.91287 1.93093 1.94801 1.96632 2.02285 Alpha virt. eigenvalues -- 2.03644 2.04728 2.10117 2.12267 2.14139 Alpha virt. eigenvalues -- 2.14844 2.18223 2.21433 2.22220 2.24107 Alpha virt. eigenvalues -- 2.30171 2.30773 2.32283 2.35002 2.37338 Alpha virt. eigenvalues -- 2.42155 2.45528 2.49660 2.56603 2.58295 Alpha virt. eigenvalues -- 2.62123 2.64950 2.68744 2.72167 2.74049 Alpha virt. eigenvalues -- 2.75095 2.75883 2.80276 2.81121 2.82798 Alpha virt. eigenvalues -- 2.84981 2.88694 2.88835 2.89182 2.91440 Alpha virt. eigenvalues -- 2.93649 2.94951 2.95409 2.96656 2.97166 Alpha virt. eigenvalues -- 3.01207 3.02410 3.04523 3.05820 3.08270 Alpha virt. eigenvalues -- 3.09015 3.09724 3.10778 3.12807 3.14462 Alpha virt. eigenvalues -- 3.15436 3.15841 3.17976 3.20628 3.21242 Alpha virt. eigenvalues -- 3.23312 3.24634 3.26371 3.26635 3.28298 Alpha virt. eigenvalues -- 3.28763 3.31331 3.34262 3.35980 3.36761 Alpha virt. eigenvalues -- 3.38561 3.39163 3.40756 3.41808 3.42348 Alpha virt. eigenvalues -- 3.45613 3.47144 3.48136 3.49524 3.50425 Alpha virt. eigenvalues -- 3.52977 3.53667 3.54605 3.55007 3.57235 Alpha virt. eigenvalues -- 3.57999 3.60909 3.61352 3.62640 3.63147 Alpha virt. eigenvalues -- 3.66622 3.69408 3.70325 3.72987 3.74966 Alpha virt. eigenvalues -- 3.76524 3.79493 3.83582 3.84095 3.86836 Alpha virt. eigenvalues -- 3.87849 3.89309 3.91363 3.92640 3.95300 Alpha virt. eigenvalues -- 3.97419 3.98120 3.99371 4.00890 4.02543 Alpha virt. eigenvalues -- 4.02741 4.05471 4.05949 4.07947 4.09301 Alpha virt. eigenvalues -- 4.09888 4.11072 4.11782 4.13473 4.14767 Alpha virt. eigenvalues -- 4.15748 4.17596 4.19679 4.20802 4.22987 Alpha virt. eigenvalues -- 4.24606 4.25550 4.27309 4.30447 4.31463 Alpha virt. eigenvalues -- 4.33960 4.35052 4.37907 4.41222 4.43034 Alpha virt. eigenvalues -- 4.44941 4.47401 4.49357 4.52445 4.54474 Alpha virt. eigenvalues -- 4.58958 4.60991 4.63351 4.67684 4.68432 Alpha virt. eigenvalues -- 4.70090 4.72410 4.74485 4.76795 4.77647 Alpha virt. eigenvalues -- 4.81104 4.81655 4.85264 4.87468 4.89647 Alpha virt. eigenvalues -- 4.92131 5.00114 5.03438 5.04587 5.07438 Alpha virt. eigenvalues -- 5.08367 5.12005 5.13122 5.16179 5.18502 Alpha virt. eigenvalues -- 5.21841 5.24281 5.25460 5.26916 5.30323 Alpha virt. eigenvalues -- 5.32086 5.33769 5.34793 5.35796 5.37544 Alpha virt. eigenvalues -- 5.40760 5.41519 5.43182 5.48481 5.50526 Alpha virt. eigenvalues -- 5.54932 5.59041 5.60583 5.62684 5.66026 Alpha virt. eigenvalues -- 5.66945 5.67822 5.70845 5.73140 5.73946 Alpha virt. eigenvalues -- 5.78572 5.83374 6.00148 6.18922 6.21052 Alpha virt. eigenvalues -- 6.41867 6.52031 6.57759 6.59395 6.67228 Alpha virt. eigenvalues -- 6.72619 6.79916 6.89776 6.92609 6.97257 Alpha virt. eigenvalues -- 7.14508 7.22761 7.27931 7.44210 7.63758 Alpha virt. eigenvalues -- 23.36947 23.43407 23.62503 23.88806 23.92084 Alpha virt. eigenvalues -- 44.51750 44.62565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.810526 -0.091312 -0.035562 -0.000002 -0.010475 0.060530 2 C -0.091312 5.707924 -0.160150 -0.032171 0.023804 0.154961 3 C -0.035562 -0.160150 6.943519 0.315986 0.351244 -0.326772 4 H -0.000002 -0.032171 0.315986 0.402025 -0.008666 -0.073010 5 H -0.010475 0.023804 0.351244 -0.008666 0.374618 0.014657 6 C 0.060530 0.154961 -0.326772 -0.073010 0.014657 5.834722 7 O -0.001327 0.009643 -0.052724 0.015670 -0.005562 -0.160300 8 H -0.049330 0.020683 0.000150 0.024440 -0.004420 -0.038964 9 C 0.004291 -0.019985 0.041427 -0.037706 -0.010348 -0.154176 10 H 0.000287 -0.000202 -0.015643 0.003324 -0.009551 -0.043987 11 H -0.000410 0.006632 -0.024421 -0.011782 0.001935 -0.024699 12 H 0.000159 -0.001860 0.006536 0.000371 -0.000428 -0.038678 13 C 0.054852 -0.372398 -0.193283 0.021851 -0.078482 -0.039448 14 H 0.002041 -0.047201 0.006244 -0.003004 0.001362 -0.009651 15 H -0.008148 -0.020120 -0.010641 -0.004428 -0.002834 -0.000903 16 H -0.028940 -0.005895 0.003719 -0.000311 0.001816 -0.001205 17 H -0.006421 0.005206 -0.064280 0.003008 -0.001730 0.359258 7 8 9 10 11 12 1 O -0.001327 -0.049330 0.004291 0.000287 -0.000410 0.000159 2 C 0.009643 0.020683 -0.019985 -0.000202 0.006632 -0.001860 3 C -0.052724 0.000150 0.041427 -0.015643 -0.024421 0.006536 4 H 0.015670 0.024440 -0.037706 0.003324 -0.011782 0.000371 5 H -0.005562 -0.004420 -0.010348 -0.009551 0.001935 -0.000428 6 C -0.160300 -0.038964 -0.154176 -0.043987 -0.024699 -0.038678 7 O 8.761079 0.166259 0.040442 -0.004669 -0.004009 -0.008979 8 H 0.166259 0.532693 -0.024298 -0.001862 -0.000689 0.003297 9 C 0.040442 -0.024298 6.314825 0.407694 0.407156 0.405409 10 H -0.004669 -0.001862 0.407694 0.316740 0.022126 0.024417 11 H -0.004009 -0.000689 0.407156 0.022126 0.316291 0.019664 12 H -0.008979 0.003297 0.405409 0.024417 0.019664 0.300947 13 C -0.002696 0.012823 -0.005255 0.000796 -0.000382 0.000151 14 H -0.000010 -0.000627 -0.000430 0.000019 0.000247 -0.000054 15 H 0.000161 -0.000750 0.000096 0.000010 0.000040 0.000009 16 H -0.000075 0.000312 -0.000057 0.000010 0.000006 -0.000009 17 H -0.106785 0.028520 -0.044152 -0.002107 -0.004933 -0.004276 13 14 15 16 17 1 O 0.054852 0.002041 -0.008148 -0.028940 -0.006421 2 C -0.372398 -0.047201 -0.020120 -0.005895 0.005206 3 C -0.193283 0.006244 -0.010641 0.003719 -0.064280 4 H 0.021851 -0.003004 -0.004428 -0.000311 0.003008 5 H -0.078482 0.001362 -0.002834 0.001816 -0.001730 6 C -0.039448 -0.009651 -0.000903 -0.001205 0.359258 7 O -0.002696 -0.000010 0.000161 -0.000075 -0.106785 8 H 0.012823 -0.000627 -0.000750 0.000312 0.028520 9 C -0.005255 -0.000430 0.000096 -0.000057 -0.044152 10 H 0.000796 0.000019 0.000010 0.000010 -0.002107 11 H -0.000382 0.000247 0.000040 0.000006 -0.004933 12 H 0.000151 -0.000054 0.000009 -0.000009 -0.004276 13 C 6.503668 0.394153 0.394548 0.373655 0.003542 14 H 0.394153 0.347065 0.010613 0.020396 -0.000747 15 H 0.394548 0.010613 0.329465 0.019986 0.000029 16 H 0.373655 0.020396 0.019986 0.319101 0.000352 17 H 0.003542 -0.000747 0.000029 0.000352 0.462330 Mulliken charges: 1 1 O -0.700757 2 C 0.822439 3 C -0.785350 4 H 0.384406 5 H 0.363060 6 C 0.487665 7 O -0.646120 8 H 0.331763 9 C -1.324932 10 H 0.302597 11 H 0.297228 12 H 0.293323 13 C -1.068098 14 H 0.279583 15 H 0.292868 16 H 0.297139 17 H 0.373186 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.700757 2 C 0.822439 3 C -0.037884 6 C 0.860851 7 O -0.314357 9 C -0.431784 13 C -0.198509 Electronic spatial extent (au): = 951.2434 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3619 Y= -4.7393 Z= 1.0017 Tot= 5.0319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8912 YY= -49.9629 ZZ= -42.8041 XY= -1.0367 XZ= 0.7510 YZ= 1.5666 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9949 YY= -4.0768 ZZ= 3.0819 XY= -1.0367 XZ= 0.7510 YZ= 1.5666 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.1281 YYY= -53.5326 ZZZ= 10.3469 XYY= -2.1890 XXY= -31.2014 XXZ= 8.5065 XZZ= -3.4266 YZZ= -15.7086 YYZ= 5.7951 XYZ= 1.4569 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -814.4595 YYYY= -299.8439 ZZZZ= -101.5947 XXXY= -6.2745 XXXZ= -0.8940 YYYX= 3.4134 YYYZ= 18.9258 ZZZX= -1.0663 ZZZY= 18.8427 XXYY= -217.9277 XXZZ= -156.1229 YYZZ= -69.7992 XXYZ= 14.3671 YYXZ= -0.1458 ZZXY= -0.3427 N-N= 3.180299438015D+02 E-N=-1.446558424975D+03 KE= 3.453241043446D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.534 0.875 85.435 0.885 -3.458 73.412 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000042824 -0.000200919 0.000233345 2 6 0.000050201 0.000126510 0.000065045 3 6 -0.000017910 0.000027757 0.000059252 4 1 0.000047823 -0.000050107 0.000093203 5 1 -0.000004685 0.000026620 0.000102236 6 6 -0.000024794 0.000036820 -0.000000536 7 8 0.000038704 -0.000031273 -0.000072746 8 1 -0.000078463 0.000005918 -0.000014470 9 6 -0.000048034 -0.000011487 -0.000016474 10 1 0.000031391 -0.000060976 0.000041287 11 1 -0.000029155 0.000065742 0.000037834 12 1 -0.000012017 -0.000001212 -0.000087858 13 6 -0.000024826 -0.000091714 -0.000061914 14 1 0.000142878 -0.000076135 -0.000213708 15 1 0.000000754 0.000175517 -0.000078452 16 1 0.000040136 -0.000026549 -0.000038142 17 1 -0.000069176 0.000085487 -0.000047901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233345 RMS 0.000080228 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 40 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 5.18831 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.569183 1.549322 -0.439167 2 6 0 1.415878 0.362337 -0.228392 3 6 0 0.095400 -0.303980 -0.541779 4 1 0 -0.107892 -0.189367 -1.609433 5 1 0 0.135296 -1.366148 -0.304881 6 6 0 -1.043128 0.365604 0.240225 7 8 0 -1.225980 1.706399 -0.181972 8 1 0 -0.351137 2.100475 -0.297722 9 6 0 -2.353678 -0.364998 0.038550 10 1 0 -2.610531 -0.382676 -1.021289 11 1 0 -2.283386 -1.389258 0.402708 12 1 0 -3.149664 0.143915 0.580639 13 6 0 2.489377 -0.477436 0.394759 14 1 0 2.113481 -0.876113 1.340149 15 1 0 2.702600 -1.335114 -0.245126 16 1 0 3.389070 0.105645 0.565644 17 1 0 -0.784890 0.351394 1.307086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215263 0.000000 3 C 2.370083 1.511903 0.000000 4 H 2.684240 2.129208 1.092862 0.000000 5 H 3.251774 2.152534 1.088997 1.773643 0.000000 6 C 2.947360 2.503262 1.534965 2.145668 2.164437 7 O 2.811362 2.964468 2.432515 2.623298 3.362845 8 H 2.002849 2.479572 2.457715 2.650118 3.500592 9 C 4.391090 3.848354 2.517636 2.791102 2.704669 10 H 4.641281 4.170816 2.749216 2.578078 3.003335 11 H 4.917956 4.141368 2.780019 3.197064 2.520166 12 H 5.028189 4.641811 3.462784 3.762959 3.722283 13 C 2.376960 1.498645 2.576493 3.293262 2.611705 14 H 3.056953 2.116773 2.818092 3.755815 2.619060 15 H 3.105199 2.130087 2.819350 3.327602 2.568187 16 H 2.530976 2.142398 3.498920 4.128769 3.675736 17 H 3.166401 2.683504 2.150053 3.042504 2.528860 6 7 8 9 10 6 C 0.000000 7 O 1.417539 0.000000 8 H 1.943711 0.966459 0.000000 9 C 1.513934 2.368760 3.194027 0.000000 10 H 2.146648 2.643042 3.434304 1.090663 0.000000 11 H 2.155037 3.323109 4.049990 1.089339 1.774260 12 H 2.145349 2.592970 3.525818 1.089241 1.770349 13 C 3.634995 4.348061 3.897907 4.857439 5.293698 14 H 3.565932 4.487563 4.197266 4.680909 5.304353 15 H 4.142280 4.968755 4.596884 5.156311 5.453341 16 H 4.451725 4.941663 4.325956 5.786060 6.225113 17 H 1.097762 2.061042 2.413055 2.140910 3.048468 11 12 13 14 15 11 H 0.000000 12 H 1.769948 0.000000 13 C 4.859089 5.676214 0.000000 14 H 4.524881 5.414610 1.092705 0.000000 15 H 5.028188 6.092487 1.091113 1.752381 0.000000 16 H 5.868393 6.538863 1.085649 1.786291 1.790077 17 H 2.468452 2.482524 3.498589 3.147764 4.173279 16 17 16 H 0.000000 17 H 4.246419 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9034418 1.6730914 1.3506228 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.9908405595 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.569183 1.549322 -0.439167 2 C 2 1.9255 1.100 1.415878 0.362337 -0.228392 3 C 3 1.9255 1.100 0.095400 -0.303980 -0.541779 4 H 4 1.4430 1.100 -0.107892 -0.189367 -1.609433 5 H 5 1.4430 1.100 0.135296 -1.366148 -0.304881 6 C 6 1.9255 1.100 -1.043128 0.365604 0.240225 7 O 7 1.7500 1.100 -1.225980 1.706399 -0.181972 8 H 8 1.4430 1.100 -0.351137 2.100475 -0.297722 9 C 9 1.9255 1.100 -2.353678 -0.364998 0.038550 10 H 10 1.4430 1.100 -2.610531 -0.382676 -1.021289 11 H 11 1.4430 1.100 -2.283386 -1.389258 0.402708 12 H 12 1.4430 1.100 -3.149664 0.143915 0.580639 13 C 13 1.9255 1.100 2.489377 -0.477436 0.394759 14 H 14 1.4430 1.100 2.113481 -0.876113 1.340149 15 H 15 1.4430 1.100 2.702600 -1.335114 -0.245126 16 H 16 1.4430 1.100 3.389070 0.105645 0.565644 17 H 17 1.4430 1.100 -0.784890 0.351394 1.307086 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.31D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002280 0.001054 0.002715 Rot= 0.999999 -0.001096 0.000760 -0.000266 Ang= -0.16 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5274828. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1326. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1198 570. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1324. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1318 903. Error on total polarization charges = 0.01165 SCF Done: E(RM062X) = -346.998181334 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10956057D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63496 -19.62121 -10.64421 -10.59798 -10.54599 Alpha occ. eigenvalues -- -10.54288 -10.52626 -1.18826 -1.14524 -0.89900 Alpha occ. eigenvalues -- -0.85132 -0.80036 -0.68625 -0.63272 -0.59992 Alpha occ. eigenvalues -- -0.55824 -0.55638 -0.52752 -0.50362 -0.48889 Alpha occ. eigenvalues -- -0.46167 -0.45590 -0.45096 -0.43982 -0.42686 Alpha occ. eigenvalues -- -0.40849 -0.35162 -0.33418 Alpha virt. eigenvalues -- 0.00668 0.01364 0.03203 0.03551 0.03879 Alpha virt. eigenvalues -- 0.05831 0.06220 0.07065 0.07532 0.08248 Alpha virt. eigenvalues -- 0.09283 0.10135 0.10874 0.12266 0.12447 Alpha virt. eigenvalues -- 0.13760 0.14045 0.14667 0.15623 0.16290 Alpha virt. eigenvalues -- 0.17537 0.18017 0.18830 0.19753 0.20320 Alpha virt. eigenvalues -- 0.21177 0.21822 0.21988 0.23560 0.24002 Alpha virt. eigenvalues -- 0.24837 0.25015 0.25866 0.26401 0.26699 Alpha virt. eigenvalues -- 0.27025 0.27447 0.27842 0.28014 0.29151 Alpha virt. eigenvalues -- 0.29484 0.30457 0.30699 0.30816 0.31266 Alpha virt. eigenvalues -- 0.31805 0.32421 0.32600 0.33276 0.33741 Alpha virt. eigenvalues -- 0.34363 0.35055 0.35865 0.36924 0.37535 Alpha virt. eigenvalues -- 0.37950 0.38402 0.38769 0.39596 0.40022 Alpha virt. eigenvalues -- 0.40716 0.41697 0.42061 0.42838 0.43059 Alpha virt. eigenvalues -- 0.43467 0.44030 0.44863 0.45159 0.45802 Alpha virt. eigenvalues -- 0.46953 0.47216 0.47823 0.48183 0.48700 Alpha virt. eigenvalues -- 0.50020 0.50536 0.50965 0.51305 0.53026 Alpha virt. eigenvalues -- 0.53810 0.54403 0.55524 0.56518 0.57397 Alpha virt. eigenvalues -- 0.58847 0.59219 0.59431 0.60859 0.61691 Alpha virt. eigenvalues -- 0.62081 0.62740 0.63235 0.65246 0.65408 Alpha virt. eigenvalues -- 0.67732 0.68113 0.68600 0.69133 0.69947 Alpha virt. eigenvalues -- 0.70810 0.71158 0.71396 0.71944 0.73421 Alpha virt. eigenvalues -- 0.73772 0.74840 0.75240 0.75954 0.76517 Alpha virt. eigenvalues -- 0.76996 0.77627 0.78504 0.79227 0.79975 Alpha virt. eigenvalues -- 0.81539 0.82076 0.82888 0.84044 0.85803 Alpha virt. eigenvalues -- 0.88533 0.89476 0.90786 0.91306 0.93968 Alpha virt. eigenvalues -- 0.95495 0.96043 0.97320 0.99101 0.99255 Alpha virt. eigenvalues -- 1.01030 1.01914 1.03070 1.05297 1.06703 Alpha virt. eigenvalues -- 1.09172 1.09542 1.11753 1.14104 1.14439 Alpha virt. eigenvalues -- 1.15602 1.17191 1.18563 1.20747 1.22469 Alpha virt. eigenvalues -- 1.23208 1.24381 1.24517 1.26446 1.27085 Alpha virt. eigenvalues -- 1.27999 1.30012 1.30509 1.31368 1.34255 Alpha virt. eigenvalues -- 1.34673 1.35988 1.37060 1.37919 1.40176 Alpha virt. eigenvalues -- 1.40881 1.41338 1.44566 1.45291 1.46346 Alpha virt. eigenvalues -- 1.47268 1.49246 1.52217 1.52571 1.56432 Alpha virt. eigenvalues -- 1.56681 1.59166 1.59968 1.62287 1.64127 Alpha virt. eigenvalues -- 1.65032 1.66246 1.67503 1.67901 1.68811 Alpha virt. eigenvalues -- 1.69383 1.70551 1.71759 1.75639 1.75936 Alpha virt. eigenvalues -- 1.77680 1.78971 1.85072 1.87480 1.89841 Alpha virt. eigenvalues -- 1.91346 1.93136 1.94843 1.96556 2.02145 Alpha virt. eigenvalues -- 2.03678 2.04755 2.10092 2.12323 2.14167 Alpha virt. eigenvalues -- 2.14873 2.18176 2.21422 2.22188 2.24067 Alpha virt. eigenvalues -- 2.30420 2.30605 2.32205 2.34973 2.37323 Alpha virt. eigenvalues -- 2.42259 2.45464 2.49675 2.56611 2.58433 Alpha virt. eigenvalues -- 2.62148 2.65008 2.68796 2.72176 2.74185 Alpha virt. eigenvalues -- 2.74902 2.75788 2.80305 2.81086 2.82775 Alpha virt. eigenvalues -- 2.85020 2.88666 2.88818 2.89312 2.91394 Alpha virt. eigenvalues -- 2.93801 2.94985 2.95410 2.96563 2.97285 Alpha virt. eigenvalues -- 3.01104 3.02562 3.04534 3.05730 3.08214 Alpha virt. eigenvalues -- 3.08967 3.09787 3.10753 3.12750 3.14443 Alpha virt. eigenvalues -- 3.15283 3.15892 3.18101 3.20558 3.21145 Alpha virt. eigenvalues -- 3.23378 3.24584 3.26313 3.26661 3.28343 Alpha virt. eigenvalues -- 3.28964 3.31144 3.34251 3.35887 3.36566 Alpha virt. eigenvalues -- 3.38574 3.39165 3.40744 3.41879 3.42424 Alpha virt. eigenvalues -- 3.45578 3.47106 3.48095 3.49609 3.50411 Alpha virt. eigenvalues -- 3.52898 3.53657 3.54576 3.55030 3.57237 Alpha virt. eigenvalues -- 3.57972 3.60948 3.61458 3.62546 3.63216 Alpha virt. eigenvalues -- 3.66588 3.69294 3.70184 3.73009 3.74952 Alpha virt. eigenvalues -- 3.76512 3.79454 3.83489 3.84245 3.86929 Alpha virt. eigenvalues -- 3.87890 3.89316 3.91360 3.92645 3.95325 Alpha virt. eigenvalues -- 3.97338 3.98184 3.99461 4.00819 4.02545 Alpha virt. eigenvalues -- 4.02781 4.05420 4.05986 4.07901 4.09260 Alpha virt. eigenvalues -- 4.09927 4.11040 4.11852 4.13628 4.14778 Alpha virt. eigenvalues -- 4.15696 4.17516 4.19726 4.20754 4.22899 Alpha virt. eigenvalues -- 4.24726 4.25582 4.27299 4.30414 4.31462 Alpha virt. eigenvalues -- 4.34070 4.35072 4.37880 4.41195 4.43063 Alpha virt. eigenvalues -- 4.44864 4.47530 4.49416 4.52285 4.54602 Alpha virt. eigenvalues -- 4.59100 4.61060 4.63357 4.67748 4.68521 Alpha virt. eigenvalues -- 4.70072 4.72386 4.74670 4.76852 4.77706 Alpha virt. eigenvalues -- 4.81312 4.81641 4.85150 4.87493 4.89539 Alpha virt. eigenvalues -- 4.92137 5.00127 5.03495 5.04604 5.07442 Alpha virt. eigenvalues -- 5.08351 5.12010 5.13093 5.16260 5.18577 Alpha virt. eigenvalues -- 5.21917 5.24269 5.25459 5.26868 5.30367 Alpha virt. eigenvalues -- 5.32073 5.33704 5.34914 5.35799 5.37486 Alpha virt. eigenvalues -- 5.40759 5.41600 5.43273 5.48546 5.50597 Alpha virt. eigenvalues -- 5.54979 5.58990 5.60540 5.62564 5.66043 Alpha virt. eigenvalues -- 5.66956 5.67811 5.70832 5.73148 5.73835 Alpha virt. eigenvalues -- 5.78625 5.83505 6.00129 6.18791 6.20965 Alpha virt. eigenvalues -- 6.41908 6.52030 6.57736 6.59293 6.67091 Alpha virt. eigenvalues -- 6.72689 6.80248 6.89642 6.92646 6.97274 Alpha virt. eigenvalues -- 7.14505 7.22882 7.27942 7.44239 7.63783 Alpha virt. eigenvalues -- 23.36927 23.43340 23.62370 23.88855 23.92107 Alpha virt. eigenvalues -- 44.51708 44.62566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.813502 -0.087847 -0.036439 0.000444 -0.010669 0.060190 2 C -0.087847 5.698114 -0.145918 -0.033738 0.023868 0.152207 3 C -0.036439 -0.145918 6.928520 0.318675 0.350229 -0.326883 4 H 0.000444 -0.033738 0.318675 0.404430 -0.007299 -0.077230 5 H -0.010669 0.023868 0.350229 -0.007299 0.371965 0.015061 6 C 0.060190 0.152207 -0.326883 -0.077230 0.015061 5.842535 7 O -0.001538 0.008970 -0.052230 0.016416 -0.005642 -0.160356 8 H -0.052266 0.020896 0.000145 0.024690 -0.004475 -0.040128 9 C 0.004144 -0.018781 0.039840 -0.036536 -0.010582 -0.156206 10 H 0.000273 -0.000099 -0.015744 0.003034 -0.009547 -0.043970 11 H -0.000389 0.006422 -0.024029 -0.011708 0.002062 -0.024803 12 H 0.000159 -0.001839 0.006657 0.000442 -0.000446 -0.039124 13 C 0.053936 -0.376529 -0.191397 0.020585 -0.077981 -0.039597 14 H 0.001955 -0.046389 0.005511 -0.003068 0.001500 -0.009145 15 H -0.007913 -0.020348 -0.011225 -0.004526 -0.002826 -0.000822 16 H -0.029030 -0.006566 0.003703 -0.000397 0.001902 -0.001294 17 H -0.006289 0.002994 -0.062324 0.002492 -0.000927 0.359478 7 8 9 10 11 12 1 O -0.001538 -0.052266 0.004144 0.000273 -0.000389 0.000159 2 C 0.008970 0.020896 -0.018781 -0.000099 0.006422 -0.001839 3 C -0.052230 0.000145 0.039840 -0.015744 -0.024029 0.006657 4 H 0.016416 0.024690 -0.036536 0.003034 -0.011708 0.000442 5 H -0.005642 -0.004475 -0.010582 -0.009547 0.002062 -0.000446 6 C -0.160356 -0.040128 -0.156206 -0.043970 -0.024803 -0.039124 7 O 8.761356 0.166779 0.040330 -0.004864 -0.003916 -0.009069 8 H 0.166779 0.534071 -0.024066 -0.001789 -0.000702 0.003239 9 C 0.040330 -0.024066 6.315862 0.407613 0.407521 0.405699 10 H -0.004864 -0.001789 0.407613 0.316806 0.022159 0.024303 11 H -0.003916 -0.000702 0.407521 0.022159 0.315669 0.019814 12 H -0.009069 0.003239 0.405699 0.024303 0.019814 0.300913 13 C -0.002547 0.012989 -0.005113 0.000799 -0.000393 0.000142 14 H -0.000052 -0.000571 -0.000432 0.000016 0.000241 -0.000052 15 H 0.000149 -0.000757 0.000095 0.000009 0.000041 0.000010 16 H -0.000066 0.000328 -0.000062 0.000010 0.000007 -0.000009 17 H -0.107127 0.028365 -0.043382 -0.002063 -0.005135 -0.004206 13 14 15 16 17 1 O 0.053936 0.001955 -0.007913 -0.029030 -0.006289 2 C -0.376529 -0.046389 -0.020348 -0.006566 0.002994 3 C -0.191397 0.005511 -0.011225 0.003703 -0.062324 4 H 0.020585 -0.003068 -0.004526 -0.000397 0.002492 5 H -0.077981 0.001500 -0.002826 0.001902 -0.000927 6 C -0.039597 -0.009145 -0.000822 -0.001294 0.359478 7 O -0.002547 -0.000052 0.000149 -0.000066 -0.107127 8 H 0.012989 -0.000571 -0.000757 0.000328 0.028365 9 C -0.005113 -0.000432 0.000095 -0.000062 -0.043382 10 H 0.000799 0.000016 0.000009 0.000010 -0.002063 11 H -0.000393 0.000241 0.000041 0.000007 -0.005135 12 H 0.000142 -0.000052 0.000010 -0.000009 -0.004206 13 C 6.509061 0.394457 0.394589 0.373917 0.003324 14 H 0.394457 0.345835 0.010843 0.020597 -0.000684 15 H 0.394589 0.010843 0.328676 0.019678 0.000083 16 H 0.373917 0.020597 0.019678 0.319411 0.000421 17 H 0.003324 -0.000684 0.000083 0.000421 0.462614 Mulliken charges: 1 1 O -0.702222 2 C 0.824582 3 C -0.787092 4 H 0.383296 5 H 0.363807 6 C 0.490088 7 O -0.646593 8 H 0.333252 9 C -1.325943 10 H 0.303056 11 H 0.297142 12 H 0.293368 13 C -1.070242 14 H 0.279438 15 H 0.294245 16 H 0.297451 17 H 0.372367 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.702222 2 C 0.824582 3 C -0.039989 6 C 0.862455 7 O -0.313341 9 C -0.432377 13 C -0.199108 Electronic spatial extent (au): = 952.2553 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3869 Y= -4.7437 Z= 0.9829 Tot= 5.0391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8654 YY= -49.9844 ZZ= -42.7744 XY= -1.0262 XZ= 0.6349 YZ= 1.5320 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0093 YY= -4.1097 ZZ= 3.1004 XY= -1.0262 XZ= 0.6349 YZ= 1.5320 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.7619 YYY= -53.6448 ZZZ= 10.0125 XYY= -2.1359 XXY= -31.2474 XXZ= 8.3106 XZZ= -3.2600 YZZ= -15.7058 YYZ= 5.6681 XYZ= 1.2550 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -816.1951 YYYY= -300.8551 ZZZZ= -100.2133 XXXY= -5.5881 XXXZ= -1.9225 YYYX= 3.9127 YYYZ= 18.4377 ZZZX= -1.8475 ZZZY= 18.4824 XXYY= -218.5251 XXZZ= -156.1473 YYZZ= -69.4910 XXYZ= 14.1222 YYXZ= -0.7004 ZZXY= -0.0646 N-N= 3.179908405595D+02 E-N=-1.446484399500D+03 KE= 3.453242954114D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.500 0.826 85.498 0.934 -3.323 73.347 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000047410 -0.000230627 0.000237955 2 6 0.000058664 0.000152282 0.000060220 3 6 -0.000020899 0.000031988 0.000052819 4 1 0.000049960 -0.000049927 0.000098127 5 1 -0.000005975 0.000027910 0.000100290 6 6 -0.000020774 0.000034424 -0.000000905 7 8 0.000062479 -0.000031632 -0.000072520 8 1 -0.000093899 0.000001201 -0.000006418 9 6 -0.000048905 -0.000012484 -0.000018680 10 1 0.000032038 -0.000057582 0.000043196 11 1 -0.000028692 0.000064557 0.000031144 12 1 -0.000007795 -0.000006195 -0.000088361 13 6 -0.000030541 -0.000048341 -0.000078584 14 1 0.000134637 -0.000080631 -0.000168916 15 1 -0.000004886 0.000135330 -0.000086709 16 1 0.000049227 -0.000016422 -0.000049605 17 1 -0.000077228 0.000086149 -0.000053054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237955 RMS 0.000079888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 40 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09979 NET REACTION COORDINATE UP TO THIS POINT = 5.28810 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.564106 1.553484 -0.415960 2 6 0 1.415347 0.363670 -0.218351 3 6 0 0.095483 -0.303753 -0.532868 4 1 0 -0.102334 -0.195352 -1.602358 5 1 0 0.135167 -1.364875 -0.291166 6 6 0 -1.047406 0.368938 0.239519 7 8 0 -1.230380 1.706777 -0.192057 8 1 0 -0.355123 2.102459 -0.299423 9 6 0 -2.356019 -0.364837 0.037051 10 1 0 -2.608316 -0.390158 -1.023738 11 1 0 -2.285981 -1.386504 0.408483 12 1 0 -3.155051 0.146649 0.572194 13 6 0 2.495539 -0.480403 0.387076 14 1 0 2.127493 -0.890957 1.330404 15 1 0 2.706023 -1.329979 -0.264378 16 1 0 3.395070 0.102898 0.558053 17 1 0 -0.793617 0.361945 1.307519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215252 0.000000 3 C 2.370623 1.512090 0.000000 4 H 2.691281 2.128694 1.093020 0.000000 5 H 3.251809 2.152215 1.089024 1.772967 0.000000 6 C 2.941564 2.504960 1.534695 2.145715 2.164766 7 O 2.807629 2.967237 2.432343 2.622886 3.362973 8 H 1.999599 2.482846 2.459146 2.653579 3.501836 9 C 4.387774 3.849565 2.517618 2.792039 2.704405 10 H 4.642871 4.172142 2.749354 2.579282 3.002238 11 H 4.913900 4.141963 2.780263 3.198537 2.520304 12 H 5.022557 4.643339 3.462657 3.763605 3.722315 13 C 2.376791 1.498605 2.576388 3.284517 2.610299 14 H 3.056549 2.116574 2.818804 3.749279 2.612174 15 H 3.105047 2.129885 2.817827 3.311259 2.571232 16 H 2.530875 2.142454 3.498964 4.121670 3.674575 17 H 3.154204 2.684735 2.149575 3.042341 2.529889 6 7 8 9 10 6 C 0.000000 7 O 1.417587 0.000000 8 H 1.942887 0.966522 0.000000 9 C 1.513898 2.368784 3.194425 0.000000 10 H 2.146738 2.643395 3.437245 1.090673 0.000000 11 H 2.155039 3.323151 4.049964 1.089344 1.774222 12 H 2.145286 2.592767 3.524841 1.089242 1.770333 13 C 3.646315 4.359085 3.907523 4.865541 5.296025 14 H 3.585715 4.510147 4.216665 4.695897 5.312314 15 H 4.150718 4.972161 4.599291 5.162037 5.449962 16 H 4.461819 4.952765 4.335603 5.793552 6.227826 17 H 1.097762 2.061083 2.409134 2.140888 3.048532 11 12 13 14 15 11 H 0.000000 12 H 1.769927 0.000000 13 C 4.866663 5.688289 0.000000 14 H 4.535886 5.436615 1.092648 0.000000 15 H 5.037464 6.101841 1.091090 1.752361 0.000000 16 H 5.874949 6.550282 1.085647 1.786345 1.790061 17 H 2.468297 2.482625 3.517856 3.178548 4.192964 16 17 16 H 0.000000 17 H 4.263086 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9164100 1.6712755 1.3475020 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.9508413744 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.564106 1.553484 -0.415960 2 C 2 1.9255 1.100 1.415347 0.363670 -0.218351 3 C 3 1.9255 1.100 0.095483 -0.303753 -0.532868 4 H 4 1.4430 1.100 -0.102334 -0.195352 -1.602358 5 H 5 1.4430 1.100 0.135167 -1.364875 -0.291166 6 C 6 1.9255 1.100 -1.047406 0.368938 0.239519 7 O 7 1.7500 1.100 -1.230380 1.706777 -0.192057 8 H 8 1.4430 1.100 -0.355123 2.102459 -0.299423 9 C 9 1.9255 1.100 -2.356019 -0.364837 0.037051 10 H 10 1.4430 1.100 -2.608316 -0.390158 -1.023738 11 H 11 1.4430 1.100 -2.285981 -1.386504 0.408483 12 H 12 1.4430 1.100 -3.155051 0.146649 0.572194 13 C 13 1.9255 1.100 2.495539 -0.480403 0.387076 14 H 14 1.4430 1.100 2.127493 -0.890957 1.330404 15 H 15 1.4430 1.100 2.706023 -1.329979 -0.264378 16 H 16 1.4430 1.100 3.395070 0.102898 0.558053 17 H 17 1.4430 1.100 -0.793617 0.361945 1.307519 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.27D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002269 0.000958 0.002754 Rot= 0.999999 -0.001130 0.000809 -0.000275 Ang= -0.16 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5266875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1321. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1323 909. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1321. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1314 931. Error on total polarization charges = 0.01165 SCF Done: E(RM062X) = -346.998221725 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11001250D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63501 -19.62097 -10.64425 -10.59775 -10.54598 Alpha occ. eigenvalues -- -10.54286 -10.52619 -1.18831 -1.14503 -0.89891 Alpha occ. eigenvalues -- -0.85134 -0.80031 -0.68608 -0.63272 -0.59987 Alpha occ. eigenvalues -- -0.55817 -0.55626 -0.52752 -0.50364 -0.48882 Alpha occ. eigenvalues -- -0.46161 -0.45599 -0.45082 -0.43968 -0.42683 Alpha occ. eigenvalues -- -0.40853 -0.35146 -0.33413 Alpha virt. eigenvalues -- 0.00669 0.01369 0.03200 0.03544 0.03896 Alpha virt. eigenvalues -- 0.05826 0.06206 0.07067 0.07548 0.08244 Alpha virt. eigenvalues -- 0.09281 0.10118 0.10881 0.12245 0.12473 Alpha virt. eigenvalues -- 0.13752 0.14057 0.14663 0.15680 0.16255 Alpha virt. eigenvalues -- 0.17508 0.17981 0.18891 0.19753 0.20360 Alpha virt. eigenvalues -- 0.21152 0.21819 0.22025 0.23541 0.23994 Alpha virt. eigenvalues -- 0.24830 0.24981 0.25863 0.26375 0.26738 Alpha virt. eigenvalues -- 0.27022 0.27432 0.27887 0.28008 0.29146 Alpha virt. eigenvalues -- 0.29518 0.30478 0.30671 0.30847 0.31242 Alpha virt. eigenvalues -- 0.31808 0.32407 0.32585 0.33215 0.33783 Alpha virt. eigenvalues -- 0.34375 0.35053 0.35859 0.36913 0.37532 Alpha virt. eigenvalues -- 0.37923 0.38388 0.38761 0.39582 0.40019 Alpha virt. eigenvalues -- 0.40710 0.41712 0.42085 0.42844 0.43058 Alpha virt. eigenvalues -- 0.43418 0.44008 0.44787 0.45199 0.45855 Alpha virt. eigenvalues -- 0.46963 0.47145 0.47809 0.48262 0.48767 Alpha virt. eigenvalues -- 0.49989 0.50501 0.50947 0.51281 0.52975 Alpha virt. eigenvalues -- 0.53855 0.54453 0.55554 0.56472 0.57366 Alpha virt. eigenvalues -- 0.58902 0.59201 0.59412 0.60877 0.61755 Alpha virt. eigenvalues -- 0.62057 0.62786 0.63200 0.65233 0.65376 Alpha virt. eigenvalues -- 0.67665 0.68095 0.68657 0.69081 0.69977 Alpha virt. eigenvalues -- 0.70779 0.71178 0.71500 0.72008 0.73416 Alpha virt. eigenvalues -- 0.73772 0.74814 0.75281 0.75967 0.76448 Alpha virt. eigenvalues -- 0.76974 0.77490 0.78490 0.79192 0.79996 Alpha virt. eigenvalues -- 0.81587 0.82143 0.82870 0.84075 0.85919 Alpha virt. eigenvalues -- 0.88513 0.89509 0.90699 0.91342 0.93793 Alpha virt. eigenvalues -- 0.95539 0.96145 0.97215 0.99144 0.99248 Alpha virt. eigenvalues -- 1.01145 1.01938 1.03055 1.05284 1.06750 Alpha virt. eigenvalues -- 1.09189 1.09516 1.11696 1.14110 1.14324 Alpha virt. eigenvalues -- 1.15586 1.17211 1.18555 1.20746 1.22524 Alpha virt. eigenvalues -- 1.23215 1.24353 1.24491 1.26385 1.27099 Alpha virt. eigenvalues -- 1.28009 1.29984 1.30582 1.31422 1.34154 Alpha virt. eigenvalues -- 1.34717 1.36098 1.37066 1.37860 1.40059 Alpha virt. eigenvalues -- 1.40889 1.41343 1.44524 1.45346 1.46416 Alpha virt. eigenvalues -- 1.47324 1.49181 1.52285 1.52547 1.56364 Alpha virt. eigenvalues -- 1.56680 1.59081 1.59958 1.62207 1.64208 Alpha virt. eigenvalues -- 1.65012 1.66359 1.67519 1.67876 1.68829 Alpha virt. eigenvalues -- 1.69462 1.70506 1.71775 1.75653 1.76019 Alpha virt. eigenvalues -- 1.77663 1.78931 1.85014 1.87560 1.89765 Alpha virt. eigenvalues -- 1.91402 1.93184 1.94892 1.96472 2.01984 Alpha virt. eigenvalues -- 2.03718 2.04792 2.10053 2.12374 2.14200 Alpha virt. eigenvalues -- 2.14884 2.18129 2.21372 2.22192 2.24027 Alpha virt. eigenvalues -- 2.30374 2.30667 2.32189 2.34937 2.37325 Alpha virt. eigenvalues -- 2.42371 2.45408 2.49694 2.56618 2.58570 Alpha virt. eigenvalues -- 2.62161 2.65071 2.68851 2.72186 2.74318 Alpha virt. eigenvalues -- 2.74691 2.75718 2.80330 2.81058 2.82752 Alpha virt. eigenvalues -- 2.85050 2.88622 2.88805 2.89434 2.91343 Alpha virt. eigenvalues -- 2.93932 2.95016 2.95410 2.96494 2.97414 Alpha virt. eigenvalues -- 3.01003 3.02732 3.04547 3.05644 3.08134 Alpha virt. eigenvalues -- 3.08919 3.09842 3.10742 3.12686 3.14414 Alpha virt. eigenvalues -- 3.15095 3.15959 3.18216 3.20486 3.21059 Alpha virt. eigenvalues -- 3.23437 3.24510 3.26242 3.26708 3.28411 Alpha virt. eigenvalues -- 3.29170 3.30954 3.34245 3.35765 3.36382 Alpha virt. eigenvalues -- 3.38591 3.39169 3.40739 3.41956 3.42502 Alpha virt. eigenvalues -- 3.45507 3.47080 3.48062 3.49684 3.50392 Alpha virt. eigenvalues -- 3.52825 3.53643 3.54560 3.55049 3.57241 Alpha virt. eigenvalues -- 3.57949 3.60971 3.61598 3.62410 3.63324 Alpha virt. eigenvalues -- 3.66513 3.69184 3.70051 3.73030 3.74936 Alpha virt. eigenvalues -- 3.76493 3.79423 3.83378 3.84387 3.87030 Alpha virt. eigenvalues -- 3.87907 3.89348 3.91349 3.92681 3.95344 Alpha virt. eigenvalues -- 3.97268 3.98240 3.99532 4.00753 4.02481 Alpha virt. eigenvalues -- 4.02889 4.05375 4.06037 4.07859 4.09201 Alpha virt. eigenvalues -- 4.09983 4.11000 4.11913 4.13790 4.14774 Alpha virt. eigenvalues -- 4.15636 4.17439 4.19769 4.20691 4.22825 Alpha virt. eigenvalues -- 4.24845 4.25619 4.27301 4.30373 4.31473 Alpha virt. eigenvalues -- 4.34211 4.35085 4.37852 4.41162 4.43104 Alpha virt. eigenvalues -- 4.44759 4.47664 4.49475 4.52131 4.54732 Alpha virt. eigenvalues -- 4.59234 4.61116 4.63365 4.67812 4.68610 Alpha virt. eigenvalues -- 4.70040 4.72359 4.74866 4.76904 4.77770 Alpha virt. eigenvalues -- 4.81334 4.81811 4.85034 4.87503 4.89422 Alpha virt. eigenvalues -- 4.92149 5.00147 5.03558 5.04621 5.07436 Alpha virt. eigenvalues -- 5.08334 5.12016 5.13059 5.16338 5.18658 Alpha virt. eigenvalues -- 5.21994 5.24265 5.25462 5.26811 5.30403 Alpha virt. eigenvalues -- 5.32058 5.33631 5.35013 5.35808 5.37420 Alpha virt. eigenvalues -- 5.40757 5.41680 5.43370 5.48604 5.50661 Alpha virt. eigenvalues -- 5.55017 5.58947 5.60503 5.62449 5.66056 Alpha virt. eigenvalues -- 5.66968 5.67789 5.70826 5.73161 5.73720 Alpha virt. eigenvalues -- 5.78690 5.83644 6.00109 6.18658 6.20874 Alpha virt. eigenvalues -- 6.41949 6.52030 6.57702 6.59197 6.66961 Alpha virt. eigenvalues -- 6.72763 6.80572 6.89509 6.92684 6.97293 Alpha virt. eigenvalues -- 7.14509 7.23007 7.27955 7.44268 7.63805 Alpha virt. eigenvalues -- 23.36900 23.43288 23.62241 23.88892 23.92131 Alpha virt. eigenvalues -- 44.51679 44.62570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.816505 -0.084454 -0.037221 0.000867 -0.010836 0.059781 2 C -0.084454 5.687968 -0.131501 -0.035119 0.023894 0.149323 3 C -0.037221 -0.131501 6.913456 0.321101 0.349053 -0.326995 4 H 0.000867 -0.035119 0.321101 0.407230 -0.006018 -0.081728 5 H -0.010836 0.023894 0.349053 -0.006018 0.369383 0.015498 6 C 0.059781 0.149323 -0.326995 -0.081728 0.015498 5.850892 7 O -0.001780 0.008238 -0.051492 0.017229 -0.005739 -0.160622 8 H -0.055146 0.020949 0.000274 0.024925 -0.004519 -0.041252 9 C 0.003996 -0.017582 0.038228 -0.035262 -0.010862 -0.158463 10 H 0.000258 0.000007 -0.015868 0.002737 -0.009541 -0.043970 11 H -0.000367 0.006209 -0.023610 -0.011626 0.002190 -0.024927 12 H 0.000159 -0.001816 0.006756 0.000515 -0.000460 -0.039579 13 C 0.052808 -0.380378 -0.189688 0.019386 -0.077362 -0.039431 14 H 0.001825 -0.045436 0.004825 -0.003128 0.001657 -0.008662 15 H -0.007654 -0.020668 -0.011736 -0.004626 -0.002846 -0.000732 16 H -0.029016 -0.007449 0.003644 -0.000485 0.001981 -0.001373 17 H -0.006102 0.000798 -0.060557 0.001937 -0.000085 0.359694 7 8 9 10 11 12 1 O -0.001780 -0.055146 0.003996 0.000258 -0.000367 0.000159 2 C 0.008238 0.020949 -0.017582 0.000007 0.006209 -0.001816 3 C -0.051492 0.000274 0.038228 -0.015868 -0.023610 0.006756 4 H 0.017229 0.024925 -0.035262 0.002737 -0.011626 0.000515 5 H -0.005739 -0.004519 -0.010862 -0.009541 0.002190 -0.000460 6 C -0.160622 -0.041252 -0.158463 -0.043970 -0.024927 -0.039579 7 O 8.761483 0.167399 0.040209 -0.005044 -0.003824 -0.009168 8 H 0.167399 0.535336 -0.023811 -0.001716 -0.000717 0.003184 9 C 0.040209 -0.023811 6.317353 0.407532 0.407850 0.406024 10 H -0.005044 -0.001716 0.407532 0.316867 0.022183 0.024182 11 H -0.003824 -0.000717 0.407850 0.022183 0.315033 0.019976 12 H -0.009168 0.003184 0.406024 0.024182 0.019976 0.300867 13 C -0.002422 0.013157 -0.004985 0.000801 -0.000398 0.000132 14 H -0.000087 -0.000518 -0.000432 0.000012 0.000234 -0.000050 15 H 0.000135 -0.000763 0.000095 0.000008 0.000041 0.000010 16 H -0.000057 0.000344 -0.000067 0.000009 0.000007 -0.000009 17 H -0.107419 0.028160 -0.042659 -0.002025 -0.005319 -0.004144 13 14 15 16 17 1 O 0.052808 0.001825 -0.007654 -0.029016 -0.006102 2 C -0.380378 -0.045436 -0.020668 -0.007449 0.000798 3 C -0.189688 0.004825 -0.011736 0.003644 -0.060557 4 H 0.019386 -0.003128 -0.004626 -0.000485 0.001937 5 H -0.077362 0.001657 -0.002846 0.001981 -0.000085 6 C -0.039431 -0.008662 -0.000732 -0.001373 0.359694 7 O -0.002422 -0.000087 0.000135 -0.000057 -0.107419 8 H 0.013157 -0.000518 -0.000763 0.000344 0.028160 9 C -0.004985 -0.000432 0.000095 -0.000067 -0.042659 10 H 0.000801 0.000012 0.000008 0.000009 -0.002025 11 H -0.000398 0.000234 0.000041 0.000007 -0.005319 12 H 0.000132 -0.000050 0.000010 -0.000009 -0.004144 13 C 6.514219 0.394592 0.394744 0.374394 0.003064 14 H 0.394592 0.344690 0.011047 0.020779 -0.000628 15 H 0.394744 0.011047 0.327950 0.019361 0.000132 16 H 0.374394 0.020779 0.019361 0.319740 0.000490 17 H 0.003064 -0.000628 0.000132 0.000490 0.463030 Mulliken charges: 1 1 O -0.703623 2 C 0.827018 3 C -0.788672 4 H 0.382065 5 H 0.364613 6 C 0.492546 7 O -0.647039 8 H 0.334714 9 C -1.327166 10 H 0.303567 11 H 0.297066 12 H 0.293421 13 C -1.072632 14 H 0.279280 15 H 0.295501 16 H 0.297709 17 H 0.371632 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.703623 2 C 0.827018 3 C -0.041994 6 C 0.864178 7 O -0.312324 9 C -0.433111 13 C -0.200143 Electronic spatial extent (au): = 953.2736 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4114 Y= -4.7470 Z= 0.9644 Tot= 5.0454 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8392 YY= -50.0020 ZZ= -42.7470 XY= -1.0149 XZ= 0.5173 YZ= 1.4974 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0235 YY= -4.1393 ZZ= 3.1157 XY= -1.0149 XZ= 0.5173 YZ= 1.4974 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3989 YYY= -53.7420 ZZZ= 9.6788 XYY= -2.0838 XXY= -31.2859 XXZ= 8.1126 XZZ= -3.0950 YZZ= -15.7044 YYZ= 5.5385 XYZ= 1.0450 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -817.9498 YYYY= -301.7957 ZZZZ= -98.8546 XXXY= -4.8935 XXXZ= -2.9915 YYYX= 4.4008 YYYZ= 17.9282 ZZZX= -2.6611 ZZZY= 18.1041 XXYY= -219.1168 XXZZ= -156.1882 YYZZ= -69.1906 XXYZ= 13.8518 YYXZ= -1.2773 ZZXY= 0.2080 N-N= 3.179508413744D+02 E-N=-1.446408802707D+03 KE= 3.453245238954D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.461 0.779 85.558 0.984 -3.183 73.287 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000049975 -0.000230878 0.000239437 2 6 0.000060872 0.000156577 0.000059593 3 6 -0.000026177 0.000034896 0.000049667 4 1 0.000053412 -0.000052758 0.000106294 5 1 -0.000008027 0.000030466 0.000105487 6 6 -0.000017802 0.000033982 0.000000741 7 8 0.000085187 -0.000032808 -0.000074691 8 1 -0.000110565 -0.000003984 -0.000001501 9 6 -0.000048345 -0.000012229 -0.000021424 10 1 0.000031649 -0.000054767 0.000040224 11 1 -0.000028820 0.000061778 0.000025868 12 1 -0.000007788 -0.000008176 -0.000089354 13 6 -0.000030409 -0.000024497 -0.000083311 14 1 0.000137796 -0.000080667 -0.000148494 15 1 -0.000005758 0.000104881 -0.000090091 16 1 0.000052188 -0.000011714 -0.000058299 17 1 -0.000087438 0.000089896 -0.000060144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239437 RMS 0.000080283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 40 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09981 NET REACTION COORDINATE UP TO THIS POINT = 5.38791 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.559072 1.557314 -0.392509 2 6 0 1.414840 0.364849 -0.208111 3 6 0 0.095572 -0.303671 -0.523667 4 1 0 -0.096550 -0.201766 -1.595006 5 1 0 0.134952 -1.363668 -0.276883 6 6 0 -1.051777 0.372241 0.238679 7 8 0 -1.234620 1.707037 -0.202422 8 1 0 -0.359043 2.104469 -0.300816 9 6 0 -2.358431 -0.364655 0.035162 10 1 0 -2.606156 -0.397188 -1.026508 11 1 0 -2.288636 -1.383832 0.413416 12 1 0 -3.160498 0.149083 0.563556 13 6 0 2.501772 -0.483190 0.379423 14 1 0 2.142212 -0.904545 1.321208 15 1 0 2.708706 -1.325303 -0.282712 16 1 0 3.401421 0.100240 0.549360 17 1 0 -0.802838 0.372585 1.307830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215228 0.000000 3 C 2.371139 1.512270 0.000000 4 H 2.698416 2.128105 1.093189 0.000000 5 H 3.251711 2.151886 1.089058 1.772303 0.000000 6 C 2.935869 2.506766 1.534417 2.145773 2.165065 7 O 2.804151 2.970040 2.432192 2.622599 3.363109 8 H 1.996735 2.486269 2.460787 2.657546 3.503224 9 C 4.384484 3.850835 2.517567 2.792863 2.704137 10 H 4.644476 4.173593 2.749714 2.580600 3.001615 11 H 4.909655 4.142453 2.780166 3.199418 2.520059 12 H 5.017122 4.644969 3.462518 3.764340 3.722196 13 C 2.376599 1.498595 2.576353 3.275492 2.609179 14 H 3.055754 2.116423 2.820168 3.743028 2.606488 15 H 3.105350 2.129852 2.816072 3.294528 2.574046 16 H 2.530698 2.142495 3.499023 4.114039 3.673625 17 H 3.142190 2.686305 2.149150 3.042232 2.530877 6 7 8 9 10 6 C 0.000000 7 O 1.417633 0.000000 8 H 1.942047 0.966575 0.000000 9 C 1.513862 2.368820 3.194840 0.000000 10 H 2.146814 2.643482 3.440121 1.090674 0.000000 11 H 2.155028 3.323203 4.049901 1.089344 1.774166 12 H 2.145239 2.592865 3.524034 1.089237 1.770314 13 C 3.657770 4.369927 3.917010 4.873822 5.298581 14 H 3.606052 4.532637 4.235729 4.711813 5.321294 15 H 4.158693 4.975073 4.601603 5.167182 5.446318 16 H 4.472301 4.963854 4.345207 5.801415 6.230712 17 H 1.097750 2.061082 2.405019 2.140812 3.048547 11 12 13 14 15 11 H 0.000000 12 H 1.769891 0.000000 13 C 4.874456 5.700436 0.000000 14 H 4.548210 5.459203 1.092603 0.000000 15 H 5.045934 6.110445 1.091054 1.752288 0.000000 16 H 5.881981 6.562116 1.085651 1.786323 1.790076 17 H 2.468314 2.482430 3.537617 3.210071 4.212314 16 17 16 H 0.000000 17 H 4.280799 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9297052 1.6692950 1.3443944 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.9082166552 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.559072 1.557314 -0.392509 2 C 2 1.9255 1.100 1.414840 0.364849 -0.208111 3 C 3 1.9255 1.100 0.095572 -0.303671 -0.523667 4 H 4 1.4430 1.100 -0.096550 -0.201766 -1.595006 5 H 5 1.4430 1.100 0.134952 -1.363668 -0.276883 6 C 6 1.9255 1.100 -1.051777 0.372241 0.238679 7 O 7 1.7500 1.100 -1.234620 1.707037 -0.202422 8 H 8 1.4430 1.100 -0.359043 2.104469 -0.300816 9 C 9 1.9255 1.100 -2.358431 -0.364655 0.035162 10 H 10 1.4430 1.100 -2.606156 -0.397188 -1.026508 11 H 11 1.4430 1.100 -2.288636 -1.383832 0.413416 12 H 12 1.4430 1.100 -3.160498 0.149083 0.563556 13 C 13 1.9255 1.100 2.501772 -0.483190 0.379423 14 H 14 1.4430 1.100 2.142212 -0.904545 1.321208 15 H 15 1.4430 1.100 2.708706 -1.325303 -0.282712 16 H 16 1.4430 1.100 3.401421 0.100240 0.549360 17 H 17 1.4430 1.100 -0.802838 0.372585 1.307830 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.22D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002244 0.000853 0.002771 Rot= 0.999999 -0.001099 0.000858 -0.000271 Ang= -0.16 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5243052. Iteration 1 A*A^-1 deviation from unit magnitude is 2.55D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 787 469. Iteration 1 A^-1*A deviation from unit magnitude is 2.33D-15 for 1302. Iteration 1 A^-1*A deviation from orthogonality is 9.15D-14 for 1029 998. Error on total polarization charges = 0.01166 SCF Done: E(RM062X) = -346.998263208 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11162606D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 8.75D-02 8.26D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 8.52D-03 1.96D-02. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 3.31D-04 2.72D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 3.67D-06 2.30D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 2.54D-08 1.87D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 1.40D-10 1.55D-06. 37 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 6.63D-13 6.74D-08. 2 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 2.66D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 327 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63505 -19.62074 -10.64430 -10.59752 -10.54597 Alpha occ. eigenvalues -- -10.54283 -10.52611 -1.18836 -1.14482 -0.89882 Alpha occ. eigenvalues -- -0.85136 -0.80025 -0.68593 -0.63271 -0.59982 Alpha occ. eigenvalues -- -0.55811 -0.55614 -0.52752 -0.50364 -0.48875 Alpha occ. eigenvalues -- -0.46157 -0.45608 -0.45069 -0.43955 -0.42680 Alpha occ. eigenvalues -- -0.40855 -0.35132 -0.33409 Alpha virt. eigenvalues -- 0.00670 0.01374 0.03198 0.03536 0.03914 Alpha virt. eigenvalues -- 0.05821 0.06192 0.07068 0.07566 0.08241 Alpha virt. eigenvalues -- 0.09278 0.10101 0.10888 0.12224 0.12502 Alpha virt. eigenvalues -- 0.13743 0.14065 0.14664 0.15739 0.16218 Alpha virt. eigenvalues -- 0.17479 0.17947 0.18951 0.19748 0.20400 Alpha virt. eigenvalues -- 0.21131 0.21810 0.22070 0.23519 0.23983 Alpha virt. eigenvalues -- 0.24822 0.24947 0.25860 0.26348 0.26767 Alpha virt. eigenvalues -- 0.27026 0.27415 0.27930 0.28014 0.29136 Alpha virt. eigenvalues -- 0.29551 0.30502 0.30643 0.30881 0.31222 Alpha virt. eigenvalues -- 0.31809 0.32390 0.32571 0.33154 0.33822 Alpha virt. eigenvalues -- 0.34390 0.35046 0.35856 0.36900 0.37527 Alpha virt. eigenvalues -- 0.37888 0.38372 0.38752 0.39570 0.40016 Alpha virt. eigenvalues -- 0.40709 0.41724 0.42114 0.42847 0.43047 Alpha virt. eigenvalues -- 0.43378 0.43986 0.44713 0.45241 0.45916 Alpha virt. eigenvalues -- 0.46969 0.47066 0.47810 0.48334 0.48831 Alpha virt. eigenvalues -- 0.49955 0.50469 0.50937 0.51257 0.52921 Alpha virt. eigenvalues -- 0.53897 0.54500 0.55586 0.56433 0.57339 Alpha virt. eigenvalues -- 0.58917 0.59208 0.59394 0.60877 0.61830 Alpha virt. eigenvalues -- 0.62044 0.62832 0.63174 0.65219 0.65351 Alpha virt. eigenvalues -- 0.67598 0.68065 0.68718 0.69043 0.70012 Alpha virt. eigenvalues -- 0.70748 0.71192 0.71617 0.72070 0.73420 Alpha virt. eigenvalues -- 0.73770 0.74787 0.75315 0.75977 0.76379 Alpha virt. eigenvalues -- 0.76964 0.77346 0.78466 0.79168 0.80028 Alpha virt. eigenvalues -- 0.81620 0.82195 0.82880 0.84097 0.86041 Alpha virt. eigenvalues -- 0.88491 0.89527 0.90618 0.91374 0.93622 Alpha virt. eigenvalues -- 0.95559 0.96255 0.97108 0.99158 0.99254 Alpha virt. eigenvalues -- 1.01228 1.01985 1.03066 1.05278 1.06810 Alpha virt. eigenvalues -- 1.09179 1.09512 1.11641 1.14070 1.14250 Alpha virt. eigenvalues -- 1.15570 1.17229 1.18544 1.20752 1.22504 Alpha virt. eigenvalues -- 1.23308 1.24316 1.24463 1.26334 1.27106 Alpha virt. eigenvalues -- 1.28025 1.29941 1.30652 1.31480 1.33996 Alpha virt. eigenvalues -- 1.34790 1.36223 1.37078 1.37805 1.39918 Alpha virt. eigenvalues -- 1.40876 1.41365 1.44500 1.45417 1.46478 Alpha virt. eigenvalues -- 1.47399 1.49116 1.52358 1.52528 1.56292 Alpha virt. eigenvalues -- 1.56642 1.58991 1.59991 1.62129 1.64290 Alpha virt. eigenvalues -- 1.64996 1.66476 1.67528 1.67841 1.68843 Alpha virt. eigenvalues -- 1.69549 1.70449 1.71810 1.75653 1.76110 Alpha virt. eigenvalues -- 1.77649 1.78898 1.84956 1.87639 1.89685 Alpha virt. eigenvalues -- 1.91452 1.93237 1.94947 1.96382 2.01805 Alpha virt. eigenvalues -- 2.03764 2.04841 2.10001 2.12418 2.14235 Alpha virt. eigenvalues -- 2.14878 2.18084 2.21288 2.22218 2.23986 Alpha virt. eigenvalues -- 2.30104 2.30910 2.32211 2.34896 2.37347 Alpha virt. eigenvalues -- 2.42487 2.45361 2.49713 2.56619 2.58704 Alpha virt. eigenvalues -- 2.62160 2.65137 2.68911 2.72195 2.74418 Alpha virt. eigenvalues -- 2.74496 2.75670 2.80342 2.81048 2.82725 Alpha virt. eigenvalues -- 2.85071 2.88565 2.88795 2.89549 2.91288 Alpha virt. eigenvalues -- 2.94040 2.95041 2.95410 2.96460 2.97546 Alpha virt. eigenvalues -- 3.00908 3.02918 3.04565 3.05562 3.08036 Alpha virt. eigenvalues -- 3.08878 3.09881 3.10749 3.12616 3.14379 Alpha virt. eigenvalues -- 3.14884 3.16031 3.18318 3.20410 3.20991 Alpha virt. eigenvalues -- 3.23490 3.24413 3.26168 3.26775 3.28491 Alpha virt. eigenvalues -- 3.29371 3.30762 3.34239 3.35615 3.36219 Alpha virt. eigenvalues -- 3.38611 3.39174 3.40739 3.42039 3.42578 Alpha virt. eigenvalues -- 3.45404 3.47068 3.48035 3.49737 3.50375 Alpha virt. eigenvalues -- 3.52764 3.53624 3.54556 3.55064 3.57249 Alpha virt. eigenvalues -- 3.57926 3.60984 3.61760 3.62260 3.63447 Alpha virt. eigenvalues -- 3.66400 3.69084 3.69922 3.73048 3.74916 Alpha virt. eigenvalues -- 3.76466 3.79402 3.83255 3.84514 3.87133 Alpha virt. eigenvalues -- 3.87905 3.89407 3.91331 3.92749 3.95353 Alpha virt. eigenvalues -- 3.97206 3.98290 3.99575 4.00702 4.02393 Alpha virt. eigenvalues -- 4.03026 4.05332 4.06100 4.07823 4.09141 Alpha virt. eigenvalues -- 4.10045 4.10956 4.11965 4.13959 4.14759 Alpha virt. eigenvalues -- 4.15569 4.17370 4.19809 4.20614 4.22766 Alpha virt. eigenvalues -- 4.24954 4.25662 4.27314 4.30333 4.31491 Alpha virt. eigenvalues -- 4.34375 4.35092 4.37821 4.41123 4.43149 Alpha virt. eigenvalues -- 4.44636 4.47803 4.49534 4.51989 4.54862 Alpha virt. eigenvalues -- 4.59359 4.61159 4.63375 4.67877 4.68694 Alpha virt. eigenvalues -- 4.70001 4.72330 4.75071 4.76953 4.77834 Alpha virt. eigenvalues -- 4.81260 4.82072 4.84925 4.87498 4.89299 Alpha virt. eigenvalues -- 4.92166 5.00174 5.03629 5.04635 5.07420 Alpha virt. eigenvalues -- 5.08318 5.12025 5.13025 5.16411 5.18745 Alpha virt. eigenvalues -- 5.22077 5.24268 5.25468 5.26747 5.30430 Alpha virt. eigenvalues -- 5.32044 5.33553 5.35090 5.35824 5.37348 Alpha virt. eigenvalues -- 5.40757 5.41763 5.43470 5.48652 5.50718 Alpha virt. eigenvalues -- 5.55048 5.58912 5.60475 5.62343 5.66064 Alpha virt. eigenvalues -- 5.66983 5.67761 5.70827 5.73178 5.73602 Alpha virt. eigenvalues -- 5.78764 5.83787 6.00089 6.18527 6.20780 Alpha virt. eigenvalues -- 6.41988 6.52035 6.57655 6.59106 6.66843 Alpha virt. eigenvalues -- 6.72842 6.80885 6.89375 6.92721 6.97314 Alpha virt. eigenvalues -- 7.14518 7.23132 7.27966 7.44296 7.63825 Alpha virt. eigenvalues -- 23.36868 23.43248 23.62112 23.88921 23.92157 Alpha virt. eigenvalues -- 44.51658 44.62578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.819497 -0.081172 -0.037882 0.001284 -0.010972 0.059280 2 C -0.081172 5.677326 -0.116937 -0.036285 0.023845 0.146273 3 C -0.037882 -0.116937 6.898132 0.323274 0.347722 -0.326918 4 H 0.001284 -0.036285 0.323274 0.410338 -0.004841 -0.086448 5 H -0.010972 0.023845 0.347722 -0.004841 0.366824 0.016022 6 C 0.059280 0.146273 -0.326918 -0.086448 0.016022 5.859604 7 O -0.002054 0.007444 -0.050493 0.018104 -0.005855 -0.161118 8 H -0.057924 0.020862 0.000533 0.025125 -0.004553 -0.042320 9 C 0.003848 -0.016394 0.036618 -0.033896 -0.011201 -0.160925 10 H 0.000240 0.000116 -0.016016 0.002446 -0.009535 -0.043990 11 H -0.000343 0.006000 -0.023167 -0.011537 0.002319 -0.025065 12 H 0.000157 -0.001792 0.006834 0.000585 -0.000471 -0.040040 13 C 0.051457 -0.383727 -0.188094 0.018217 -0.076602 -0.039000 14 H 0.001655 -0.044380 0.004177 -0.003183 0.001825 -0.008199 15 H -0.007377 -0.021055 -0.012167 -0.004726 -0.002879 -0.000636 16 H -0.028892 -0.008532 0.003546 -0.000574 0.002049 -0.001438 17 H -0.005854 -0.001336 -0.058993 0.001343 0.000783 0.359898 7 8 9 10 11 12 1 O -0.002054 -0.057924 0.003848 0.000240 -0.000343 0.000157 2 C 0.007444 0.020862 -0.016394 0.000116 0.006000 -0.001792 3 C -0.050493 0.000533 0.036618 -0.016016 -0.023167 0.006834 4 H 0.018104 0.025125 -0.033896 0.002446 -0.011537 0.000585 5 H -0.005855 -0.004553 -0.011201 -0.009535 0.002319 -0.000471 6 C -0.161118 -0.042320 -0.160925 -0.043990 -0.025065 -0.040040 7 O 8.761437 0.168116 0.040088 -0.005201 -0.003738 -0.009271 8 H 0.168116 0.536467 -0.023548 -0.001643 -0.000734 0.003133 9 C 0.040088 -0.023548 6.319267 0.407453 0.408129 0.406383 10 H -0.005201 -0.001643 0.407453 0.316913 0.022198 0.024060 11 H -0.003738 -0.000734 0.408129 0.022198 0.314384 0.020152 12 H -0.009271 0.003133 0.406383 0.024060 0.020152 0.300811 13 C -0.002313 0.013318 -0.004869 0.000800 -0.000399 0.000120 14 H -0.000116 -0.000469 -0.000431 0.000009 0.000227 -0.000048 15 H 0.000121 -0.000767 0.000097 0.000007 0.000042 0.000010 16 H -0.000050 0.000360 -0.000072 0.000009 0.000008 -0.000009 17 H -0.107655 0.027906 -0.042001 -0.001993 -0.005479 -0.004088 13 14 15 16 17 1 O 0.051457 0.001655 -0.007377 -0.028892 -0.005854 2 C -0.383727 -0.044380 -0.021055 -0.008532 -0.001336 3 C -0.188094 0.004177 -0.012167 0.003546 -0.058993 4 H 0.018217 -0.003183 -0.004726 -0.000574 0.001343 5 H -0.076602 0.001825 -0.002879 0.002049 0.000783 6 C -0.039000 -0.008199 -0.000636 -0.001438 0.359898 7 O -0.002313 -0.000116 0.000121 -0.000050 -0.107655 8 H 0.013318 -0.000469 -0.000767 0.000360 0.027906 9 C -0.004869 -0.000431 0.000097 -0.000072 -0.042001 10 H 0.000800 0.000009 0.000007 0.000009 -0.001993 11 H -0.000399 0.000227 0.000042 0.000008 -0.005479 12 H 0.000120 -0.000048 0.000010 -0.000009 -0.004088 13 C 6.519083 0.394597 0.394940 0.375073 0.002778 14 H 0.394597 0.343602 0.011229 0.020937 -0.000577 15 H 0.394940 0.011229 0.327270 0.019048 0.000175 16 H 0.375073 0.020937 0.019048 0.320068 0.000555 17 H 0.002778 -0.000577 0.000175 0.000555 0.463566 Mulliken charges: 1 1 O -0.704949 2 C 0.829743 3 C -0.790168 4 H 0.380775 5 H 0.365519 6 C 0.495020 7 O -0.647448 8 H 0.336136 9 C -1.328546 10 H 0.304125 11 H 0.297005 12 H 0.293474 13 C -1.075380 14 H 0.279144 15 H 0.296666 16 H 0.297914 17 H 0.370969 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.704949 2 C 0.829743 3 C -0.043874 6 C 0.865989 7 O -0.311311 9 C -0.433942 13 C -0.201655 APT charges: 1 1 O -0.538149 2 C 0.935771 3 C -0.849422 4 H 0.486288 5 H 0.427896 6 C 0.427971 7 O -0.903005 8 H 0.598809 9 C -2.216545 10 H 0.478527 11 H 0.376286 12 H 0.720106 13 C -2.046926 14 H 0.288973 15 H 0.483942 16 H 0.805030 17 H 0.524447 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.538149 2 C 0.935771 3 C 0.064763 6 C 0.952418 7 O -0.304195 9 C -0.641626 13 C -0.468981 Electronic spatial extent (au): = 954.3128 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4351 Y= -4.7492 Z= 0.9473 Tot= 5.0509 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8124 YY= -50.0153 ZZ= -42.7230 XY= -1.0033 XZ= 0.3998 YZ= 1.4639 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0378 YY= -4.1650 ZZ= 3.1273 XY= -1.0033 XZ= 0.3998 YZ= 1.4639 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0432 YYY= -53.8219 ZZZ= 9.3536 XYY= -2.0314 XXY= -31.3164 XXZ= 7.9193 XZZ= -2.9341 YZZ= -15.7048 YYZ= 5.4104 XYZ= 0.8290 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -819.7484 YYYY= -302.6505 ZZZZ= -97.5369 XXXY= -4.1960 XXXZ= -4.0926 YYYX= 4.8860 YYYZ= 17.4114 ZZZX= -3.5062 ZZZY= 17.7242 XXYY= -219.6965 XXZZ= -156.2536 YYZZ= -68.8999 XXYZ= 13.5676 YYXZ= -1.8727 ZZXY= 0.4744 N-N= 3.179082166552D+02 E-N=-1.446328050672D+03 KE= 3.453247600455D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.419 0.735 85.614 1.034 -3.041 73.231 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000050022 -0.000216039 0.000242851 2 6 0.000062225 0.000148782 0.000063915 3 6 -0.000031549 0.000034619 0.000050479 4 1 0.000058133 -0.000060634 0.000118537 5 1 -0.000011241 0.000034721 0.000116050 6 6 -0.000015820 0.000034134 0.000002853 7 8 0.000102421 -0.000033034 -0.000080921 8 1 -0.000124525 -0.000008048 0.000000716 9 6 -0.000046951 -0.000009184 -0.000024185 10 1 0.000030648 -0.000053145 0.000031825 11 1 -0.000029808 0.000056641 0.000023060 12 1 -0.000011430 -0.000006727 -0.000091514 13 6 -0.000030079 -0.000004326 -0.000081437 14 1 0.000142127 -0.000082217 -0.000135161 15 1 -0.000003453 0.000080151 -0.000103074 16 1 0.000053544 -0.000009698 -0.000068678 17 1 -0.000094220 0.000094004 -0.000065316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242851 RMS 0.000080968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 40 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09982 NET REACTION COORDINATE UP TO THIS POINT = 5.48773 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.554114 1.560730 -0.368859 2 6 0 1.414340 0.365832 -0.197774 3 6 0 0.095649 -0.303780 -0.514232 4 1 0 -0.090587 -0.208848 -1.587361 5 1 0 0.134579 -1.362503 -0.261919 6 6 0 -1.056116 0.375514 0.237612 7 8 0 -1.238482 1.707076 -0.213288 8 1 0 -0.362808 2.106535 -0.301872 9 6 0 -2.360848 -0.364386 0.032964 10 1 0 -2.604060 -0.403755 -1.029471 11 1 0 -2.291340 -1.381147 0.417634 12 1 0 -3.165843 0.151355 0.554822 13 6 0 2.507912 -0.485778 0.371815 14 1 0 2.157237 -0.917110 1.312383 15 1 0 2.710797 -1.320971 -0.300231 16 1 0 3.407798 0.097839 0.539939 17 1 0 -0.812343 0.383399 1.307838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215149 0.000000 3 C 2.371634 1.512439 0.000000 4 H 2.705770 2.127443 1.093298 0.000000 5 H 3.251431 2.151522 1.089070 1.771557 0.000000 6 C 2.930162 2.508548 1.534039 2.145752 2.165177 7 O 2.800752 2.972649 2.431875 2.622309 3.363031 8 H 1.994237 2.489808 2.462702 2.662252 3.504742 9 C 4.381148 3.852078 2.517434 2.793515 2.703766 10 H 4.646076 4.175108 2.750254 2.582011 3.001413 11 H 4.905173 4.142792 2.779714 3.199625 2.519369 12 H 5.011738 4.646556 3.462276 3.765089 3.721776 13 C 2.376242 1.498523 2.576280 3.266077 2.608252 14 H 3.054508 2.116225 2.821850 3.736691 2.601528 15 H 3.105934 2.129930 2.814156 3.277389 2.576838 16 H 2.530239 2.142409 3.498987 4.105869 3.672811 17 H 3.130103 2.687991 2.148629 3.042017 2.531595 6 7 8 9 10 6 C 0.000000 7 O 1.417613 0.000000 8 H 1.941173 0.966550 0.000000 9 C 1.513822 2.368818 3.195266 0.000000 10 H 2.146833 2.643211 3.442988 1.090628 0.000000 11 H 2.155004 3.323206 4.049797 1.089315 1.774035 12 H 2.145184 2.593257 3.523302 1.089193 1.770234 13 C 3.669078 4.380231 3.926192 4.882047 5.301188 14 H 3.626520 4.554660 4.254277 4.728161 5.330831 15 H 4.166170 4.977292 4.603787 5.171814 5.442499 16 H 4.482749 4.974426 4.354421 5.809299 6.233546 17 H 1.097666 2.060957 2.400510 2.140643 3.048422 11 12 13 14 15 11 H 0.000000 12 H 1.769785 0.000000 13 C 4.882275 5.712349 0.000000 14 H 4.561331 5.481851 1.092561 0.000000 15 H 5.053744 6.118313 1.091034 1.752158 0.000000 16 H 5.889188 6.573876 1.085666 1.786252 1.790172 17 H 2.468505 2.481902 3.557486 3.241874 4.231227 16 17 16 H 0.000000 17 H 4.298931 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9436222 1.6673127 1.3414269 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.8751954815 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.554114 1.560730 -0.368859 2 C 2 1.9255 1.100 1.414340 0.365832 -0.197774 3 C 3 1.9255 1.100 0.095649 -0.303780 -0.514232 4 H 4 1.4430 1.100 -0.090587 -0.208848 -1.587361 5 H 5 1.4430 1.100 0.134579 -1.362503 -0.261919 6 C 6 1.9255 1.100 -1.056116 0.375514 0.237612 7 O 7 1.7500 1.100 -1.238482 1.707076 -0.213288 8 H 8 1.4430 1.100 -0.362808 2.106535 -0.301872 9 C 9 1.9255 1.100 -2.360848 -0.364386 0.032964 10 H 10 1.4430 1.100 -2.604060 -0.403755 -1.029471 11 H 11 1.4430 1.100 -2.291340 -1.381147 0.417634 12 H 12 1.4430 1.100 -3.165843 0.151355 0.554822 13 C 13 1.9255 1.100 2.507912 -0.485778 0.371815 14 H 14 1.4430 1.100 2.157237 -0.917110 1.312383 15 H 15 1.4430 1.100 2.710797 -1.320971 -0.300231 16 H 16 1.4430 1.100 3.407798 0.097839 0.539939 17 H 17 1.4430 1.100 -0.812343 0.383399 1.307838 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.18D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002179 0.000717 0.002745 Rot= 0.999999 -0.001035 0.000909 -0.000255 Ang= -0.16 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5274828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1323. Iteration 1 A*A^-1 deviation from orthogonality is 1.37D-15 for 999 340. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1315. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-14 for 1037 999. Error on total polarization charges = 0.01165 SCF Done: E(RM062X) = -346.998306963 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11418897D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63507 -19.62051 -10.64432 -10.59727 -10.54593 Alpha occ. eigenvalues -- -10.54279 -10.52602 -1.18842 -1.14465 -0.89873 Alpha occ. eigenvalues -- -0.85138 -0.80021 -0.68579 -0.63270 -0.59981 Alpha occ. eigenvalues -- -0.55806 -0.55602 -0.52754 -0.50364 -0.48867 Alpha occ. eigenvalues -- -0.46153 -0.45616 -0.45056 -0.43942 -0.42678 Alpha occ. eigenvalues -- -0.40857 -0.35118 -0.33403 Alpha virt. eigenvalues -- 0.00674 0.01379 0.03196 0.03529 0.03932 Alpha virt. eigenvalues -- 0.05815 0.06178 0.07068 0.07585 0.08239 Alpha virt. eigenvalues -- 0.09275 0.10085 0.10894 0.12203 0.12534 Alpha virt. eigenvalues -- 0.13733 0.14069 0.14670 0.15801 0.16180 Alpha virt. eigenvalues -- 0.17451 0.17915 0.19010 0.19738 0.20443 Alpha virt. eigenvalues -- 0.21116 0.21798 0.22119 0.23497 0.23971 Alpha virt. eigenvalues -- 0.24810 0.24918 0.25857 0.26320 0.26786 Alpha virt. eigenvalues -- 0.27038 0.27397 0.27960 0.28041 0.29124 Alpha virt. eigenvalues -- 0.29583 0.30529 0.30615 0.30918 0.31207 Alpha virt. eigenvalues -- 0.31808 0.32369 0.32561 0.33095 0.33861 Alpha virt. eigenvalues -- 0.34408 0.35038 0.35855 0.36887 0.37518 Alpha virt. eigenvalues -- 0.37852 0.38354 0.38745 0.39562 0.40013 Alpha virt. eigenvalues -- 0.40713 0.41731 0.42146 0.42849 0.43030 Alpha virt. eigenvalues -- 0.43348 0.43964 0.44649 0.45284 0.45986 Alpha virt. eigenvalues -- 0.46952 0.47004 0.47823 0.48399 0.48894 Alpha virt. eigenvalues -- 0.49918 0.50441 0.50935 0.51234 0.52867 Alpha virt. eigenvalues -- 0.53936 0.54547 0.55622 0.56408 0.57312 Alpha virt. eigenvalues -- 0.58899 0.59238 0.59378 0.60860 0.61903 Alpha virt. eigenvalues -- 0.62056 0.62880 0.63157 0.65204 0.65336 Alpha virt. eigenvalues -- 0.67537 0.68023 0.68780 0.69017 0.70053 Alpha virt. eigenvalues -- 0.70723 0.71207 0.71740 0.72130 0.73434 Alpha virt. eigenvalues -- 0.73769 0.74761 0.75338 0.75984 0.76313 Alpha virt. eigenvalues -- 0.76966 0.77201 0.78428 0.79162 0.80069 Alpha virt. eigenvalues -- 0.81646 0.82221 0.82927 0.84113 0.86167 Alpha virt. eigenvalues -- 0.88470 0.89524 0.90548 0.91400 0.93457 Alpha virt. eigenvalues -- 0.95559 0.96370 0.97007 0.99136 0.99281 Alpha virt. eigenvalues -- 1.01283 1.02053 1.03106 1.05280 1.06883 Alpha virt. eigenvalues -- 1.09144 1.09538 1.11592 1.13977 1.14233 Alpha virt. eigenvalues -- 1.15558 1.17250 1.18538 1.20764 1.22436 Alpha virt. eigenvalues -- 1.23467 1.24272 1.24433 1.26291 1.27107 Alpha virt. eigenvalues -- 1.28051 1.29893 1.30714 1.31543 1.33811 Alpha virt. eigenvalues -- 1.34864 1.36354 1.37104 1.37762 1.39762 Alpha virt. eigenvalues -- 1.40851 1.41402 1.44495 1.45504 1.46538 Alpha virt. eigenvalues -- 1.47493 1.49049 1.52421 1.52538 1.56222 Alpha virt. eigenvalues -- 1.56570 1.58904 1.60060 1.62053 1.64383 Alpha virt. eigenvalues -- 1.64983 1.66597 1.67533 1.67801 1.68858 Alpha virt. eigenvalues -- 1.69635 1.70392 1.71861 1.75642 1.76208 Alpha virt. eigenvalues -- 1.77642 1.78874 1.84899 1.87721 1.89603 Alpha virt. eigenvalues -- 1.91500 1.93293 1.95003 1.96287 2.01616 Alpha virt. eigenvalues -- 2.03820 2.04900 2.09940 2.12458 2.14273 Alpha virt. eigenvalues -- 2.14863 2.18048 2.21189 2.22253 2.23951 Alpha virt. eigenvalues -- 2.29812 2.31157 2.32257 2.34858 2.37394 Alpha virt. eigenvalues -- 2.42616 2.45327 2.49733 2.56618 2.58839 Alpha virt. eigenvalues -- 2.62152 2.65210 2.68982 2.72206 2.74225 Alpha virt. eigenvalues -- 2.74580 2.75644 2.80338 2.81066 2.82695 Alpha virt. eigenvalues -- 2.85090 2.88498 2.88787 2.89661 2.91236 Alpha virt. eigenvalues -- 2.94127 2.95057 2.95418 2.96475 2.97682 Alpha virt. eigenvalues -- 3.00819 3.03119 3.04590 3.05488 3.07926 Alpha virt. eigenvalues -- 3.08844 3.09899 3.10778 3.12547 3.14339 Alpha virt. eigenvalues -- 3.14656 3.16102 3.18415 3.20332 3.20945 Alpha virt. eigenvalues -- 3.23543 3.24298 3.26105 3.26866 3.28577 Alpha virt. eigenvalues -- 3.29563 3.30583 3.34229 3.35444 3.36079 Alpha virt. eigenvalues -- 3.38639 3.39194 3.40743 3.42133 3.42660 Alpha virt. eigenvalues -- 3.45283 3.47078 3.48017 3.49757 3.50378 Alpha virt. eigenvalues -- 3.52723 3.53611 3.54567 3.55077 3.57265 Alpha virt. eigenvalues -- 3.57908 3.60992 3.61935 3.62119 3.63581 Alpha virt. eigenvalues -- 3.66261 3.68993 3.69800 3.73065 3.74899 Alpha virt. eigenvalues -- 3.76438 3.79394 3.83135 3.84634 3.87240 Alpha virt. eigenvalues -- 3.87898 3.89501 3.91314 3.92850 3.95358 Alpha virt. eigenvalues -- 3.97156 3.98342 3.99583 4.00680 4.02306 Alpha virt. eigenvalues -- 4.03195 4.05291 4.06180 4.07805 4.09088 Alpha virt. eigenvalues -- 4.10114 4.10916 4.12011 4.14138 4.14738 Alpha virt. eigenvalues -- 4.15505 4.17315 4.19857 4.20529 4.22734 Alpha virt. eigenvalues -- 4.25057 4.25720 4.27348 4.30301 4.31518 Alpha virt. eigenvalues -- 4.34560 4.35107 4.37795 4.41087 4.43201 Alpha virt. eigenvalues -- 4.44511 4.47955 4.49600 4.51870 4.55003 Alpha virt. eigenvalues -- 4.59482 4.61198 4.63396 4.67956 4.68777 Alpha virt. eigenvalues -- 4.69963 4.72308 4.75287 4.77004 4.77896 Alpha virt. eigenvalues -- 4.81177 4.82350 4.84836 4.87482 4.89183 Alpha virt. eigenvalues -- 4.92200 5.00219 5.03713 5.04657 5.07394 Alpha virt. eigenvalues -- 5.08307 5.12050 5.13003 5.16487 5.18840 Alpha virt. eigenvalues -- 5.22176 5.24291 5.25485 5.26688 5.30458 Alpha virt. eigenvalues -- 5.32041 5.33474 5.35153 5.35859 5.37281 Alpha virt. eigenvalues -- 5.40771 5.41860 5.43583 5.48703 5.50781 Alpha virt. eigenvalues -- 5.55090 5.58891 5.60462 5.62258 5.66078 Alpha virt. eigenvalues -- 5.67007 5.67737 5.70850 5.73207 5.73488 Alpha virt. eigenvalues -- 5.78858 5.83950 6.00089 6.18411 6.20699 Alpha virt. eigenvalues -- 6.42039 6.52067 6.57603 6.59041 6.66755 Alpha virt. eigenvalues -- 6.72926 6.81198 6.89248 6.92758 6.97349 Alpha virt. eigenvalues -- 7.14540 7.23263 7.27981 7.44340 7.63862 Alpha virt. eigenvalues -- 23.36865 23.43240 23.62014 23.88962 23.92207 Alpha virt. eigenvalues -- 44.51651 44.62609 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.822500 -0.078094 -0.038378 0.001687 -0.011074 0.058658 2 C -0.078094 5.666509 -0.102542 -0.037263 0.023711 0.143352 3 C -0.038378 -0.102542 6.883544 0.325214 0.346208 -0.327191 4 H 0.001687 -0.037263 0.325214 0.413779 -0.003818 -0.091437 5 H -0.011074 0.023711 0.346208 -0.003818 0.364331 0.016699 6 C 0.058658 0.143352 -0.327191 -0.091437 0.016699 5.869223 7 O -0.002358 0.006595 -0.049178 0.019050 -0.005988 -0.161926 8 H -0.060588 0.020635 0.000899 0.025301 -0.004583 -0.043325 9 C 0.003695 -0.015207 0.034957 -0.032470 -0.011581 -0.163627 10 H 0.000222 0.000226 -0.016197 0.002168 -0.009532 -0.044031 11 H -0.000317 0.005794 -0.022709 -0.011446 0.002452 -0.025220 12 H 0.000154 -0.001769 0.006901 0.000655 -0.000478 -0.040496 13 C 0.049909 -0.386880 -0.186592 0.017075 -0.075717 -0.038374 14 H 0.001462 -0.043270 0.003560 -0.003233 0.002001 -0.007757 15 H -0.007092 -0.021474 -0.012521 -0.004828 -0.002913 -0.000534 16 H -0.028671 -0.009783 0.003412 -0.000665 0.002109 -0.001488 17 H -0.005542 -0.003401 -0.057687 0.000710 0.001661 0.360022 7 8 9 10 11 12 1 O -0.002358 -0.060588 0.003695 0.000222 -0.000317 0.000154 2 C 0.006595 0.020635 -0.015207 0.000226 0.005794 -0.001769 3 C -0.049178 0.000899 0.034957 -0.016197 -0.022709 0.006901 4 H 0.019050 0.025301 -0.032470 0.002168 -0.011446 0.000655 5 H -0.005988 -0.004583 -0.011581 -0.009532 0.002452 -0.000478 6 C -0.161926 -0.043325 -0.163627 -0.044031 -0.025220 -0.040496 7 O 8.761259 0.168961 0.039910 -0.005336 -0.003657 -0.009384 8 H 0.168961 0.537516 -0.023267 -0.001575 -0.000753 0.003090 9 C 0.039910 -0.023267 6.321798 0.407373 0.408358 0.406764 10 H -0.005336 -0.001575 0.407373 0.316946 0.022198 0.023933 11 H -0.003657 -0.000753 0.408358 0.022198 0.313717 0.020338 12 H -0.009384 0.003090 0.406764 0.023933 0.020338 0.300755 13 C -0.002218 0.013478 -0.004760 0.000798 -0.000395 0.000108 14 H -0.000140 -0.000424 -0.000429 0.000006 0.000219 -0.000046 15 H 0.000107 -0.000770 0.000100 0.000007 0.000042 0.000010 16 H -0.000043 0.000375 -0.000076 0.000008 0.000008 -0.000008 17 H -0.107852 0.027595 -0.041371 -0.001958 -0.005619 -0.004048 13 14 15 16 17 1 O 0.049909 0.001462 -0.007092 -0.028671 -0.005542 2 C -0.386880 -0.043270 -0.021474 -0.009783 -0.003401 3 C -0.186592 0.003560 -0.012521 0.003412 -0.057687 4 H 0.017075 -0.003233 -0.004828 -0.000665 0.000710 5 H -0.075717 0.002001 -0.002913 0.002109 0.001661 6 C -0.038374 -0.007757 -0.000534 -0.001488 0.360022 7 O -0.002218 -0.000140 0.000107 -0.000043 -0.107852 8 H 0.013478 -0.000424 -0.000770 0.000375 0.027595 9 C -0.004760 -0.000429 0.000100 -0.000076 -0.041371 10 H 0.000798 0.000006 0.000007 0.000008 -0.001958 11 H -0.000395 0.000219 0.000042 0.000008 -0.005619 12 H 0.000108 -0.000046 0.000010 -0.000008 -0.004048 13 C 6.524128 0.394512 0.395119 0.375923 0.002461 14 H 0.394512 0.342583 0.011395 0.021066 -0.000533 15 H 0.395119 0.011395 0.326627 0.018755 0.000214 16 H 0.375923 0.021066 0.018755 0.320378 0.000615 17 H 0.002461 -0.000533 0.000214 0.000615 0.464233 Mulliken charges: 1 1 O -0.706170 2 C 0.832861 3 C -0.791699 4 H 0.379520 5 H 0.366512 6 C 0.497452 7 O -0.647800 8 H 0.337436 9 C -1.330166 10 H 0.304746 11 H 0.296991 12 H 0.293521 13 C -1.078575 14 H 0.279029 15 H 0.297756 16 H 0.298086 17 H 0.370500 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.706170 2 C 0.832861 3 C -0.045667 6 C 0.867953 7 O -0.310364 9 C -0.434908 13 C -0.203704 Electronic spatial extent (au): = 955.2977 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4575 Y= -4.7498 Z= 0.9322 Tot= 5.0551 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7855 YY= -50.0219 ZZ= -42.7029 XY= -0.9919 XZ= 0.2816 YZ= 1.4331 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0513 YY= -4.1852 ZZ= 3.1339 XY= -0.9919 XZ= 0.2816 YZ= 1.4331 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7061 YYY= -53.8751 ZZZ= 9.0424 XYY= -1.9817 XXY= -31.3354 XXZ= 7.7319 XZZ= -2.7784 YZZ= -15.7071 YYZ= 5.2888 XYZ= 0.6068 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -821.5318 YYYY= -303.3813 ZZZZ= -96.2686 XXXY= -3.5049 XXXZ= -5.2253 YYYX= 5.3594 YYYZ= 16.8991 ZZZX= -4.3834 ZZZY= 17.3520 XXYY= -220.2377 XXZZ= -156.3306 YYZZ= -68.6157 XXYZ= 13.2768 YYXZ= -2.4882 ZZXY= 0.7334 N-N= 3.178751954815D+02 E-N=-1.446267368448D+03 KE= 3.453260891441D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.368 0.694 85.663 1.083 -2.896 73.174 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000044127 -0.000113596 0.000228060 2 6 0.000033110 0.000086261 0.000083834 3 6 -0.000009605 0.000015111 0.000070372 4 1 0.000056188 -0.000065419 0.000090286 5 1 -0.000006710 0.000018054 0.000130228 6 6 -0.000031075 0.000028567 -0.000003616 7 8 0.000030719 -0.000004259 -0.000091557 8 1 -0.000079902 0.000003532 -0.000007487 9 6 -0.000031922 -0.000000661 -0.000022615 10 1 0.000023178 -0.000053418 -0.000005933 11 1 -0.000027225 0.000035065 0.000028982 12 1 -0.000034426 0.000009846 -0.000084544 13 6 0.000008798 -0.000022718 -0.000071087 14 1 0.000141599 -0.000082749 -0.000120194 15 1 0.000003270 0.000072533 -0.000118289 16 1 0.000054711 -0.000019977 -0.000081510 17 1 -0.000086581 0.000093829 -0.000024929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228060 RMS 0.000069680 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 40 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09984 NET REACTION COORDINATE UP TO THIS POINT = 5.58757 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.549223 1.564004 -0.345393 2 6 0 1.413879 0.366744 -0.187374 3 6 0 0.095750 -0.304021 -0.504550 4 1 0 -0.084527 -0.216383 -1.579530 5 1 0 0.134221 -1.361413 -0.246399 6 6 0 -1.060516 0.378801 0.236579 7 8 0 -1.242285 1.707170 -0.224154 8 1 0 -0.366472 2.108511 -0.303123 9 6 0 -2.363342 -0.364012 0.030533 10 1 0 -2.601922 -0.409966 -1.032725 11 1 0 -2.294208 -1.378465 0.421404 12 1 0 -3.171322 0.153664 0.545868 13 6 0 2.514109 -0.488309 0.364290 14 1 0 2.172467 -0.929053 1.303882 15 1 0 2.712605 -1.316858 -0.317324 16 1 0 3.414379 0.095397 0.530076 17 1 0 -0.822039 0.394188 1.307939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215204 0.000000 3 C 2.372221 1.512611 0.000000 4 H 2.713303 2.126818 1.093509 0.000000 5 H 3.251169 2.151171 1.089128 1.770927 0.000000 6 C 2.924745 2.510481 1.533776 2.145939 2.165412 7 O 2.797804 2.975450 2.431841 2.622500 3.363253 8 H 1.992025 2.493352 2.464657 2.667179 3.506321 9 C 4.377983 3.853425 2.517349 2.794119 2.703576 10 H 4.647686 4.176667 2.750931 2.583360 3.001672 11 H 4.900822 4.143220 2.779157 3.199509 2.518634 12 H 5.006691 4.648346 3.462169 3.765974 3.721527 13 C 2.376268 1.498651 2.576298 3.256576 2.607512 14 H 3.053502 2.116220 2.823800 3.730413 2.597066 15 H 3.107027 2.130280 2.812263 3.260085 2.579744 16 H 2.530229 2.142513 3.499041 4.097559 3.672145 17 H 3.118470 2.689989 2.148243 3.042071 2.532298 6 7 8 9 10 6 C 0.000000 7 O 1.417702 0.000000 8 H 1.940327 0.966622 0.000000 9 C 1.513797 2.368846 3.195651 0.000000 10 H 2.146909 2.642852 3.445617 1.090665 0.000000 11 H 2.155026 3.323316 4.049704 1.089345 1.774026 12 H 2.145192 2.593742 3.522697 1.089216 1.770269 13 C 3.680508 4.390546 3.935310 4.890437 5.303919 14 H 3.647163 4.576581 4.272642 4.744918 5.340783 15 H 4.173549 4.979416 4.605874 5.176307 5.438607 16 H 4.493456 4.985097 4.363678 5.817444 6.236474 17 H 1.097688 2.061028 2.396239 2.140619 3.048500 11 12 13 14 15 11 H 0.000000 12 H 1.769814 0.000000 13 C 4.890353 5.724442 0.000000 14 H 4.575141 5.504811 1.092615 0.000000 15 H 5.061392 6.126021 1.091097 1.752270 0.000000 16 H 5.896782 6.585978 1.085672 1.786230 1.790263 17 H 2.468911 2.481479 3.577591 3.273842 4.250043 16 17 16 H 0.000000 17 H 4.317589 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9567310 1.6651041 1.3383973 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.8217814870 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.549223 1.564004 -0.345393 2 C 2 1.9255 1.100 1.413879 0.366744 -0.187374 3 C 3 1.9255 1.100 0.095750 -0.304021 -0.504550 4 H 4 1.4430 1.100 -0.084527 -0.216383 -1.579530 5 H 5 1.4430 1.100 0.134221 -1.361413 -0.246399 6 C 6 1.9255 1.100 -1.060516 0.378801 0.236579 7 O 7 1.7500 1.100 -1.242285 1.707170 -0.224154 8 H 8 1.4430 1.100 -0.366472 2.108511 -0.303123 9 C 9 1.9255 1.100 -2.363342 -0.364012 0.030533 10 H 10 1.4430 1.100 -2.601922 -0.409966 -1.032725 11 H 11 1.4430 1.100 -2.294208 -1.378465 0.421404 12 H 12 1.4430 1.100 -3.171322 0.153664 0.545868 13 C 13 1.9255 1.100 2.514109 -0.488309 0.364290 14 H 14 1.4430 1.100 2.172467 -0.929053 1.303882 15 H 15 1.4430 1.100 2.712605 -1.316858 -0.317324 16 H 16 1.4430 1.100 3.414379 0.095397 0.530076 17 H 17 1.4430 1.100 -0.822039 0.394188 1.307939 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.14D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002166 0.000719 0.002785 Rot= 0.999999 -0.000997 0.000925 -0.000243 Ang= -0.16 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5298723. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 644. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1293 1025. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 640. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-14 for 1031 1002. Error on total polarization charges = 0.01165 SCF Done: E(RM062X) = -346.998353166 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11605592D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63512 -19.62031 -10.64439 -10.59704 -10.54594 Alpha occ. eigenvalues -- -10.54280 -10.52595 -1.18842 -1.14444 -0.89863 Alpha occ. eigenvalues -- -0.85138 -0.80013 -0.68563 -0.63267 -0.59975 Alpha occ. eigenvalues -- -0.55799 -0.55588 -0.52753 -0.50362 -0.48857 Alpha occ. eigenvalues -- -0.46149 -0.45622 -0.45043 -0.43927 -0.42676 Alpha occ. eigenvalues -- -0.40859 -0.35105 -0.33400 Alpha virt. eigenvalues -- 0.00674 0.01383 0.03193 0.03522 0.03949 Alpha virt. eigenvalues -- 0.05808 0.06164 0.07068 0.07605 0.08236 Alpha virt. eigenvalues -- 0.09271 0.10070 0.10900 0.12183 0.12566 Alpha virt. eigenvalues -- 0.13723 0.14069 0.14679 0.15863 0.16140 Alpha virt. eigenvalues -- 0.17422 0.17886 0.19066 0.19722 0.20484 Alpha virt. eigenvalues -- 0.21105 0.21784 0.22169 0.23471 0.23955 Alpha virt. eigenvalues -- 0.24792 0.24892 0.25852 0.26290 0.26795 Alpha virt. eigenvalues -- 0.27052 0.27377 0.27976 0.28085 0.29109 Alpha virt. eigenvalues -- 0.29613 0.30548 0.30590 0.30953 0.31196 Alpha virt. eigenvalues -- 0.31801 0.32344 0.32552 0.33037 0.33899 Alpha virt. eigenvalues -- 0.34427 0.35026 0.35854 0.36870 0.37502 Alpha virt. eigenvalues -- 0.37814 0.38334 0.38737 0.39550 0.40008 Alpha virt. eigenvalues -- 0.40720 0.41730 0.42179 0.42852 0.43008 Alpha virt. eigenvalues -- 0.43318 0.43940 0.44596 0.45324 0.46060 Alpha virt. eigenvalues -- 0.46878 0.46997 0.47840 0.48454 0.48952 Alpha virt. eigenvalues -- 0.49880 0.50410 0.50937 0.51209 0.52812 Alpha virt. eigenvalues -- 0.53967 0.54589 0.55657 0.56394 0.57278 Alpha virt. eigenvalues -- 0.58862 0.59264 0.59364 0.60824 0.61935 Alpha virt. eigenvalues -- 0.62116 0.62927 0.63147 0.65186 0.65326 Alpha virt. eigenvalues -- 0.67485 0.67976 0.68835 0.69002 0.70094 Alpha virt. eigenvalues -- 0.70705 0.71221 0.71859 0.72182 0.73456 Alpha virt. eigenvalues -- 0.73762 0.74735 0.75347 0.75983 0.76251 Alpha virt. eigenvalues -- 0.76976 0.77060 0.78376 0.79166 0.80114 Alpha virt. eigenvalues -- 0.81662 0.82216 0.83001 0.84119 0.86296 Alpha virt. eigenvalues -- 0.88449 0.89496 0.90488 0.91424 0.93294 Alpha virt. eigenvalues -- 0.95539 0.96483 0.96915 0.99074 0.99313 Alpha virt. eigenvalues -- 1.01322 1.02121 1.03171 1.05285 1.06964 Alpha virt. eigenvalues -- 1.09087 1.09581 1.11542 1.13861 1.14231 Alpha virt. eigenvalues -- 1.15540 1.17259 1.18527 1.20774 1.22345 Alpha virt. eigenvalues -- 1.23645 1.24215 1.24396 1.26248 1.27095 Alpha virt. eigenvalues -- 1.28073 1.29832 1.30764 1.31601 1.33609 Alpha virt. eigenvalues -- 1.34919 1.36468 1.37153 1.37722 1.39591 Alpha virt. eigenvalues -- 1.40810 1.41442 1.44498 1.45598 1.46586 Alpha virt. eigenvalues -- 1.47588 1.48972 1.52429 1.52610 1.56150 Alpha virt. eigenvalues -- 1.56470 1.58818 1.60149 1.61977 1.64472 Alpha virt. eigenvalues -- 1.64966 1.66714 1.67528 1.67749 1.68865 Alpha virt. eigenvalues -- 1.69712 1.70335 1.71913 1.75617 1.76301 Alpha virt. eigenvalues -- 1.77627 1.78848 1.84840 1.87796 1.89514 Alpha virt. eigenvalues -- 1.91535 1.93350 1.95062 1.96200 2.01419 Alpha virt. eigenvalues -- 2.03876 2.04967 2.09866 2.12483 2.14305 Alpha virt. eigenvalues -- 2.14832 2.18011 2.21062 2.22286 2.23907 Alpha virt. eigenvalues -- 2.29512 2.31392 2.32303 2.34811 2.37460 Alpha virt. eigenvalues -- 2.42738 2.45292 2.49748 2.56605 2.58958 Alpha virt. eigenvalues -- 2.62128 2.65280 2.69052 2.72212 2.73993 Alpha virt. eigenvalues -- 2.74683 2.75639 2.80313 2.81117 2.82656 Alpha virt. eigenvalues -- 2.85093 2.88414 2.88776 2.89762 2.91177 Alpha virt. eigenvalues -- 2.94186 2.95052 2.95414 2.96524 2.97804 Alpha virt. eigenvalues -- 3.00732 3.03315 3.04628 3.05414 3.07803 Alpha virt. eigenvalues -- 3.08808 3.09884 3.10828 3.12470 3.14277 Alpha virt. eigenvalues -- 3.14416 3.16162 3.18493 3.20240 3.20913 Alpha virt. eigenvalues -- 3.23579 3.24168 3.26048 3.26968 3.28649 Alpha virt. eigenvalues -- 3.29720 3.30413 3.34203 3.35260 3.35947 Alpha virt. eigenvalues -- 3.38660 3.39200 3.40739 3.42224 3.42720 Alpha virt. eigenvalues -- 3.45145 3.47089 3.47997 3.49713 3.50395 Alpha virt. eigenvalues -- 3.52692 3.53593 3.54583 3.55083 3.57276 Alpha virt. eigenvalues -- 3.57869 3.60989 3.61904 3.62162 3.63705 Alpha virt. eigenvalues -- 3.66089 3.68907 3.69673 3.73062 3.74873 Alpha virt. eigenvalues -- 3.76396 3.79377 3.82992 3.84721 3.87311 Alpha virt. eigenvalues -- 3.87875 3.89601 3.91290 3.92956 3.95341 Alpha virt. eigenvalues -- 3.97105 3.98382 3.99537 4.00676 4.02212 Alpha virt. eigenvalues -- 4.03350 4.05229 4.06242 4.07795 4.09027 Alpha virt. eigenvalues -- 4.10169 4.10868 4.12037 4.14307 4.14688 Alpha virt. eigenvalues -- 4.15430 4.17254 4.19894 4.20422 4.22696 Alpha virt. eigenvalues -- 4.25124 4.25767 4.27381 4.30267 4.31534 Alpha virt. eigenvalues -- 4.34730 4.35108 4.37751 4.41029 4.43227 Alpha virt. eigenvalues -- 4.44364 4.48092 4.49649 4.51754 4.55133 Alpha virt. eigenvalues -- 4.59576 4.61210 4.63407 4.68017 4.68836 Alpha virt. eigenvalues -- 4.69901 4.72261 4.75496 4.77027 4.77948 Alpha virt. eigenvalues -- 4.81073 4.82598 4.84752 4.87436 4.89047 Alpha virt. eigenvalues -- 4.92218 5.00258 5.03781 5.04658 5.07342 Alpha virt. eigenvalues -- 5.08283 5.12060 5.12963 5.16534 5.18923 Alpha virt. eigenvalues -- 5.22253 5.24298 5.25475 5.26611 5.30454 Alpha virt. eigenvalues -- 5.32016 5.33369 5.35179 5.35878 5.37186 Alpha virt. eigenvalues -- 5.40764 5.41938 5.43672 5.48713 5.50805 Alpha virt. eigenvalues -- 5.55102 5.58865 5.60436 5.62161 5.66071 Alpha virt. eigenvalues -- 5.67000 5.67693 5.70855 5.73216 5.73355 Alpha virt. eigenvalues -- 5.78931 5.84088 6.00059 6.18273 6.20587 Alpha virt. eigenvalues -- 6.42047 6.52064 6.57504 6.58944 6.66651 Alpha virt. eigenvalues -- 6.73011 6.81474 6.89115 6.92798 6.97363 Alpha virt. eigenvalues -- 7.14549 7.23372 7.27989 7.44358 7.63865 Alpha virt. eigenvalues -- 23.36808 23.43190 23.61873 23.88948 23.92206 Alpha virt. eigenvalues -- 44.51634 44.62618 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.825491 -0.075157 -0.038585 0.002106 -0.011149 0.057917 2 C -0.075157 5.654954 -0.088236 -0.037984 0.023547 0.140123 3 C -0.038585 -0.088236 6.867959 0.326871 0.344526 -0.326678 4 H 0.002106 -0.037984 0.326871 0.417276 -0.002877 -0.096342 5 H -0.011149 0.023547 0.344526 -0.002877 0.361803 0.017398 6 C 0.057917 0.140123 -0.326678 -0.096342 0.017398 5.878300 7 O -0.002684 0.005681 -0.047554 0.019976 -0.006126 -0.162991 8 H -0.063106 0.020370 0.001355 0.025401 -0.004591 -0.044178 9 C 0.003552 -0.014067 0.033403 -0.031016 -0.011933 -0.166344 10 H 0.000200 0.000348 -0.016404 0.001894 -0.009524 -0.044079 11 H -0.000291 0.005592 -0.022227 -0.011340 0.002585 -0.025404 12 H 0.000150 -0.001745 0.006951 0.000721 -0.000485 -0.040943 13 C 0.048052 -0.389084 -0.185066 0.015902 -0.074642 -0.037568 14 H 0.001246 -0.042128 0.002962 -0.003276 0.002169 -0.007326 15 H -0.006791 -0.021949 -0.012806 -0.004920 -0.002945 -0.000433 16 H -0.028335 -0.011209 0.003238 -0.000758 0.002157 -0.001527 17 H -0.005188 -0.005324 -0.056475 0.000078 0.002515 0.360189 7 8 9 10 11 12 1 O -0.002684 -0.063106 0.003552 0.000200 -0.000291 0.000150 2 C 0.005681 0.020370 -0.014067 0.000348 0.005592 -0.001745 3 C -0.047554 0.001355 0.033403 -0.016404 -0.022227 0.006951 4 H 0.019976 0.025401 -0.031016 0.001894 -0.011340 0.000721 5 H -0.006126 -0.004591 -0.011933 -0.009524 0.002585 -0.000485 6 C -0.162991 -0.044178 -0.166344 -0.044079 -0.025404 -0.040943 7 O 8.760943 0.169844 0.039777 -0.005460 -0.003579 -0.009483 8 H 0.169844 0.538290 -0.023021 -0.001504 -0.000773 0.003051 9 C 0.039777 -0.023021 6.324147 0.407321 0.408550 0.407150 10 H -0.005460 -0.001504 0.407321 0.316994 0.022197 0.023806 11 H -0.003579 -0.000773 0.408550 0.022197 0.313071 0.020533 12 H -0.009483 0.003051 0.407150 0.023806 0.020533 0.300707 13 C -0.002129 0.013626 -0.004669 0.000795 -0.000387 0.000096 14 H -0.000159 -0.000383 -0.000427 0.000003 0.000211 -0.000044 15 H 0.000092 -0.000771 0.000105 0.000006 0.000042 0.000010 16 H -0.000035 0.000389 -0.000080 0.000008 0.000009 -0.000008 17 H -0.107964 0.027260 -0.040768 -0.001935 -0.005732 -0.004007 13 14 15 16 17 1 O 0.048052 0.001246 -0.006791 -0.028335 -0.005188 2 C -0.389084 -0.042128 -0.021949 -0.011209 -0.005324 3 C -0.185066 0.002962 -0.012806 0.003238 -0.056475 4 H 0.015902 -0.003276 -0.004920 -0.000758 0.000078 5 H -0.074642 0.002169 -0.002945 0.002157 0.002515 6 C -0.037568 -0.007326 -0.000433 -0.001527 0.360189 7 O -0.002129 -0.000159 0.000092 -0.000035 -0.107964 8 H 0.013626 -0.000383 -0.000771 0.000389 0.027260 9 C -0.004669 -0.000427 0.000105 -0.000080 -0.040768 10 H 0.000795 0.000003 0.000006 0.000008 -0.001935 11 H -0.000387 0.000211 0.000042 0.000009 -0.005732 12 H 0.000096 -0.000044 0.000010 -0.000008 -0.004007 13 C 6.528226 0.394368 0.395319 0.376988 0.002155 14 H 0.394368 0.341623 0.011537 0.021171 -0.000497 15 H 0.395319 0.011537 0.326001 0.018491 0.000245 16 H 0.376988 0.021171 0.018491 0.320639 0.000669 17 H 0.002155 -0.000497 0.000245 0.000669 0.464789 Mulliken charges: 1 1 O -0.707428 2 C 0.836269 3 C -0.793233 4 H 0.378289 5 H 0.367572 6 C 0.499885 7 O -0.648149 8 H 0.338739 9 C -1.331681 10 H 0.305333 11 H 0.296944 12 H 0.293541 13 C -1.081982 14 H 0.278949 15 H 0.298767 16 H 0.298194 17 H 0.369990 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.707428 2 C 0.836269 3 C -0.047372 6 C 0.869875 7 O -0.309410 9 C -0.435863 13 C -0.206072 Electronic spatial extent (au): = 956.3696 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4793 Y= -4.7510 Z= 0.9176 Tot= 5.0599 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7587 YY= -50.0294 ZZ= -42.6868 XY= -0.9816 XZ= 0.1652 YZ= 1.4021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0663 YY= -4.2045 ZZ= 3.1382 XY= -0.9816 XZ= 0.1652 YZ= 1.4021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3718 YYY= -53.9306 ZZZ= 8.7377 XYY= -1.9316 XXY= -31.3540 XXZ= 7.5493 XZZ= -2.6279 YZZ= -15.7155 YYZ= 5.1651 XYZ= 0.3851 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -823.3677 YYYY= -304.1114 ZZZZ= -95.0713 XXXY= -2.8192 XXXZ= -6.3590 YYYX= 5.8437 YYYZ= 16.3812 ZZZX= -5.2628 ZZZY= 16.9880 XXYY= -220.7857 XXZZ= -156.4414 YYZZ= -68.3532 XXYZ= 12.9863 YYXZ= -3.1055 ZZXY= 0.9869 N-N= 3.178217814870D+02 E-N=-1.446163993098D+03 KE= 3.453249823096D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.328 0.653 85.722 1.129 -2.754 73.134 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000045528 -0.000242961 0.000262426 2 6 0.000067555 0.000155999 0.000087508 3 6 -0.000023241 0.000028123 0.000066956 4 1 0.000065711 -0.000076695 0.000124691 5 1 -0.000011658 0.000031043 0.000136503 6 6 -0.000025230 0.000033870 0.000001426 7 8 0.000094025 -0.000015936 -0.000091377 8 1 -0.000126567 -0.000008346 -0.000005619 9 6 -0.000043417 -0.000003833 -0.000030222 10 1 0.000029253 -0.000053107 0.000011124 11 1 -0.000033354 0.000050348 0.000021656 12 1 -0.000025535 0.000001514 -0.000098449 13 6 -0.000027636 -0.000022074 -0.000082887 14 1 0.000160566 -0.000064697 -0.000164939 15 1 -0.000011225 0.000106355 -0.000095233 16 1 0.000055265 -0.000019377 -0.000091373 17 1 -0.000098985 0.000099772 -0.000052192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262426 RMS 0.000087929 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 40 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 5.68750 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.544549 1.566811 -0.321910 2 6 0 1.413454 0.367464 -0.176891 3 6 0 0.095829 -0.304373 -0.494655 4 1 0 -0.078365 -0.224265 -1.571404 5 1 0 0.133706 -1.360359 -0.230521 6 6 0 -1.064858 0.382021 0.235527 7 8 0 -1.245712 1.707144 -0.234999 8 1 0 -0.369960 2.110435 -0.304258 9 6 0 -2.365840 -0.363528 0.027878 10 1 0 -2.599670 -0.415854 -1.036144 11 1 0 -2.297265 -1.375696 0.424740 12 1 0 -3.176769 0.156002 0.536670 13 6 0 2.520170 -0.490681 0.356773 14 1 0 2.187764 -0.940378 1.295406 15 1 0 2.713988 -1.312747 -0.333951 16 1 0 3.420877 0.093145 0.519789 17 1 0 -0.831897 0.404857 1.307949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215175 0.000000 3 C 2.372753 1.512771 0.000000 4 H 2.720852 2.126107 1.093686 0.000000 5 H 3.250716 2.150815 1.089178 1.770212 0.000000 6 C 2.919497 2.512435 1.533459 2.146101 2.165559 7 O 2.795139 2.978135 2.431739 2.622788 3.363390 8 H 1.990272 2.496946 2.466680 2.672360 3.507924 9 C 4.374894 3.854782 2.517211 2.794573 2.703363 10 H 4.649262 4.178166 2.751609 2.584606 3.002077 11 H 4.896464 4.143670 2.778474 3.199047 2.517781 12 H 5.001837 4.650164 3.462004 3.766787 3.721179 13 C 2.376072 1.498676 2.576251 3.246725 2.607003 14 H 3.052119 2.116049 2.825777 3.723810 2.593066 15 H 3.107987 2.130531 2.810231 3.242424 2.582793 16 H 2.529971 2.142512 3.499008 4.088829 3.671666 17 H 3.107101 2.692165 2.147805 3.042085 2.532838 6 7 8 9 10 6 C 0.000000 7 O 1.417764 0.000000 8 H 1.939502 0.966634 0.000000 9 C 1.513776 2.368855 3.195989 0.000000 10 H 2.146952 2.642377 3.448101 1.090668 0.000000 11 H 2.155040 3.323390 4.049574 1.089351 1.773959 12 H 2.145213 2.594319 3.522093 1.089214 1.770256 13 C 3.691712 4.400284 3.944061 4.898718 5.306466 14 H 3.667647 4.597855 4.290494 4.761795 5.350774 15 H 4.180457 4.980839 4.607580 5.180404 5.434377 16 H 4.504006 4.995173 4.372523 5.825514 6.239150 17 H 1.097671 2.061040 2.391986 2.140556 3.048502 11 12 13 14 15 11 H 0.000000 12 H 1.769789 0.000000 13 C 4.898526 5.736347 0.000000 14 H 4.589450 5.527743 1.092591 0.000000 15 H 5.068750 6.133206 1.091081 1.752249 0.000000 16 H 5.904546 6.597966 1.085679 1.786146 1.790278 17 H 2.469358 2.480972 3.597650 3.305778 4.268407 16 17 16 H 0.000000 17 H 4.336410 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9703337 1.6628557 1.3355007 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.7761871066 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.544549 1.566811 -0.321910 2 C 2 1.9255 1.100 1.413454 0.367464 -0.176891 3 C 3 1.9255 1.100 0.095829 -0.304373 -0.494655 4 H 4 1.4430 1.100 -0.078365 -0.224265 -1.571404 5 H 5 1.4430 1.100 0.133706 -1.360359 -0.230521 6 C 6 1.9255 1.100 -1.064858 0.382021 0.235527 7 O 7 1.7500 1.100 -1.245712 1.707144 -0.234999 8 H 8 1.4430 1.100 -0.369960 2.110435 -0.304258 9 C 9 1.9255 1.100 -2.365840 -0.363528 0.027878 10 H 10 1.4430 1.100 -2.599670 -0.415854 -1.036144 11 H 11 1.4430 1.100 -2.297265 -1.375696 0.424740 12 H 12 1.4430 1.100 -3.176769 0.156002 0.536670 13 C 13 1.9255 1.100 2.520170 -0.490681 0.356773 14 H 14 1.4430 1.100 2.187764 -0.940378 1.295406 15 H 15 1.4430 1.100 2.713988 -1.312747 -0.333951 16 H 16 1.4430 1.100 3.420877 0.093145 0.519789 17 H 17 1.4430 1.100 -0.831897 0.404857 1.307949 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.10D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002071 0.000587 0.002823 Rot= 0.999999 -0.000980 0.000945 -0.000216 Ang= -0.16 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5250987. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 675. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1322 930. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 89. Iteration 1 A^-1*A deviation from orthogonality is 5.96D-15 for 1049 999. Error on total polarization charges = 0.01164 SCF Done: E(RM062X) = -346.998402084 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11508653D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63514 -19.62011 -10.64442 -10.59681 -10.54594 Alpha occ. eigenvalues -- -10.54277 -10.52588 -1.18844 -1.14426 -0.89855 Alpha occ. eigenvalues -- -0.85139 -0.80007 -0.68549 -0.63265 -0.59970 Alpha occ. eigenvalues -- -0.55795 -0.55574 -0.52755 -0.50360 -0.48847 Alpha occ. eigenvalues -- -0.46147 -0.45628 -0.45030 -0.43913 -0.42676 Alpha occ. eigenvalues -- -0.40859 -0.35093 -0.33395 Alpha virt. eigenvalues -- 0.00677 0.01388 0.03190 0.03515 0.03968 Alpha virt. eigenvalues -- 0.05801 0.06150 0.07067 0.07625 0.08234 Alpha virt. eigenvalues -- 0.09268 0.10055 0.10907 0.12164 0.12599 Alpha virt. eigenvalues -- 0.13713 0.14066 0.14693 0.15927 0.16099 Alpha virt. eigenvalues -- 0.17393 0.17860 0.19120 0.19702 0.20527 Alpha virt. eigenvalues -- 0.21100 0.21771 0.22219 0.23445 0.23938 Alpha virt. eigenvalues -- 0.24770 0.24872 0.25847 0.26259 0.26799 Alpha virt. eigenvalues -- 0.27070 0.27358 0.27989 0.28137 0.29092 Alpha virt. eigenvalues -- 0.29644 0.30540 0.30590 0.30989 0.31191 Alpha virt. eigenvalues -- 0.31790 0.32317 0.32544 0.32985 0.33937 Alpha virt. eigenvalues -- 0.34448 0.35015 0.35852 0.36853 0.37478 Alpha virt. eigenvalues -- 0.37783 0.38313 0.38730 0.39539 0.40002 Alpha virt. eigenvalues -- 0.40731 0.41722 0.42215 0.42857 0.42992 Alpha virt. eigenvalues -- 0.43288 0.43914 0.44559 0.45367 0.46134 Alpha virt. eigenvalues -- 0.46797 0.47002 0.47862 0.48499 0.49008 Alpha virt. eigenvalues -- 0.49844 0.50380 0.50947 0.51184 0.52759 Alpha virt. eigenvalues -- 0.53995 0.54629 0.55694 0.56398 0.57240 Alpha virt. eigenvalues -- 0.58820 0.59260 0.59376 0.60778 0.61937 Alpha virt. eigenvalues -- 0.62216 0.62972 0.63147 0.65170 0.65323 Alpha virt. eigenvalues -- 0.67444 0.67929 0.68882 0.68998 0.70134 Alpha virt. eigenvalues -- 0.70700 0.71236 0.71976 0.72228 0.73488 Alpha virt. eigenvalues -- 0.73753 0.74709 0.75347 0.75976 0.76203 Alpha virt. eigenvalues -- 0.76923 0.77004 0.78316 0.79185 0.80165 Alpha virt. eigenvalues -- 0.81674 0.82192 0.83098 0.84120 0.86427 Alpha virt. eigenvalues -- 0.88433 0.89447 0.90443 0.91443 0.93141 Alpha virt. eigenvalues -- 0.95505 0.96590 0.96837 0.98983 0.99344 Alpha virt. eigenvalues -- 1.01357 1.02190 1.03256 1.05295 1.07056 Alpha virt. eigenvalues -- 1.09022 1.09642 1.11499 1.13743 1.14234 Alpha virt. eigenvalues -- 1.15528 1.17266 1.18520 1.20788 1.22253 Alpha virt. eigenvalues -- 1.23832 1.24151 1.24361 1.26213 1.27077 Alpha virt. eigenvalues -- 1.28099 1.29769 1.30805 1.31659 1.33407 Alpha virt. eigenvalues -- 1.34958 1.36549 1.37246 1.37694 1.39419 Alpha virt. eigenvalues -- 1.40765 1.41485 1.44516 1.45702 1.46631 Alpha virt. eigenvalues -- 1.47686 1.48893 1.52419 1.52719 1.56086 Alpha virt. eigenvalues -- 1.56357 1.58741 1.60258 1.61903 1.64569 Alpha virt. eigenvalues -- 1.64962 1.66833 1.67521 1.67695 1.68875 Alpha virt. eigenvalues -- 1.69773 1.70300 1.71972 1.75585 1.76392 Alpha virt. eigenvalues -- 1.77615 1.78832 1.84785 1.87870 1.89427 Alpha virt. eigenvalues -- 1.91567 1.93403 1.95128 1.96119 2.01218 Alpha virt. eigenvalues -- 2.03934 2.05040 2.09785 2.12501 2.14334 Alpha virt. eigenvalues -- 2.14803 2.17985 2.20925 2.22316 2.23863 Alpha virt. eigenvalues -- 2.29219 2.31617 2.32351 2.34773 2.37551 Alpha virt. eigenvalues -- 2.42862 2.45272 2.49763 2.56593 2.59074 Alpha virt. eigenvalues -- 2.62105 2.65353 2.69130 2.72218 2.73762 Alpha virt. eigenvalues -- 2.74773 2.75653 2.80277 2.81199 2.82613 Alpha virt. eigenvalues -- 2.85093 2.88324 2.88768 2.89864 2.91121 Alpha virt. eigenvalues -- 2.94223 2.95032 2.95421 2.96612 2.97920 Alpha virt. eigenvalues -- 3.00656 3.03507 3.04687 3.05346 3.07678 Alpha virt. eigenvalues -- 3.08782 3.09851 3.10895 3.12397 3.14100 Alpha virt. eigenvalues -- 3.14276 3.16221 3.18562 3.20145 3.20900 Alpha virt. eigenvalues -- 3.23608 3.24038 3.26008 3.27089 3.28706 Alpha virt. eigenvalues -- 3.29826 3.30293 3.34160 3.35091 3.35832 Alpha virt. eigenvalues -- 3.38689 3.39221 3.40737 3.42322 3.42772 Alpha virt. eigenvalues -- 3.45015 3.47112 3.47982 3.49624 3.50443 Alpha virt. eigenvalues -- 3.52680 3.53585 3.54612 3.55092 3.57294 Alpha virt. eigenvalues -- 3.57833 3.60987 3.61742 3.62340 3.63830 Alpha virt. eigenvalues -- 3.65907 3.68833 3.69561 3.73052 3.74849 Alpha virt. eigenvalues -- 3.76359 3.79370 3.82857 3.84800 3.87368 Alpha virt. eigenvalues -- 3.87857 3.89723 3.91279 3.93088 3.95323 Alpha virt. eigenvalues -- 3.97067 3.98426 3.99454 4.00705 4.02136 Alpha virt. eigenvalues -- 4.03516 4.05160 4.06303 4.07816 4.08978 Alpha virt. eigenvalues -- 4.10227 4.10833 4.12060 4.14473 4.14650 Alpha virt. eigenvalues -- 4.15366 4.17207 4.19938 4.20316 4.22679 Alpha virt. eigenvalues -- 4.25182 4.25819 4.27435 4.30254 4.31553 Alpha virt. eigenvalues -- 4.34888 4.35132 4.37716 4.40977 4.43254 Alpha virt. eigenvalues -- 4.44230 4.48237 4.49702 4.51659 4.55273 Alpha virt. eigenvalues -- 4.59662 4.61222 4.63427 4.68091 4.68891 Alpha virt. eigenvalues -- 4.69845 4.72216 4.75712 4.77056 4.77991 Alpha virt. eigenvalues -- 4.80974 4.82830 4.84701 4.87379 4.88920 Alpha virt. eigenvalues -- 4.92251 5.00314 5.03858 5.04662 5.07287 Alpha virt. eigenvalues -- 5.08272 5.12089 5.12942 5.16584 5.19017 Alpha virt. eigenvalues -- 5.22352 5.24324 5.25470 5.26553 5.30451 Alpha virt. eigenvalues -- 5.31992 5.33279 5.35195 5.35909 5.37092 Alpha virt. eigenvalues -- 5.40775 5.42028 5.43773 5.48726 5.50832 Alpha virt. eigenvalues -- 5.55119 5.58853 5.60419 5.62080 5.66070 Alpha virt. eigenvalues -- 5.66998 5.67668 5.70887 5.73195 5.73275 Alpha virt. eigenvalues -- 5.79020 5.84230 6.00039 6.18154 6.20503 Alpha virt. eigenvalues -- 6.42072 6.52083 6.57397 6.58886 6.66574 Alpha virt. eigenvalues -- 6.73096 6.81739 6.88993 6.92838 6.97381 Alpha virt. eigenvalues -- 7.14572 7.23483 7.27998 7.44385 7.63877 Alpha virt. eigenvalues -- 23.36768 23.43182 23.61755 23.88976 23.92226 Alpha virt. eigenvalues -- 44.51631 44.62643 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.828457 -0.072571 -0.038537 0.002514 -0.011188 0.057038 2 C -0.072571 5.643809 -0.074385 -0.038437 0.023281 0.136862 3 C -0.038537 -0.074385 6.853246 0.328195 0.342733 -0.326127 4 H 0.002514 -0.038437 0.328195 0.420901 -0.002065 -0.101228 5 H -0.011188 0.023281 0.342733 -0.002065 0.359353 0.018131 6 C 0.057038 0.136862 -0.326127 -0.101228 0.018131 5.887678 7 O -0.003036 0.004749 -0.045679 0.020890 -0.006269 -0.164327 8 H -0.065437 0.020035 0.001896 0.025464 -0.004587 -0.044942 9 C 0.003419 -0.012982 0.031924 -0.029551 -0.012254 -0.169252 10 H 0.000175 0.000483 -0.016659 0.001633 -0.009523 -0.044112 11 H -0.000264 0.005393 -0.021730 -0.011227 0.002725 -0.025615 12 H 0.000145 -0.001723 0.006995 0.000783 -0.000489 -0.041371 13 C 0.046020 -0.391413 -0.183873 0.014718 -0.073450 -0.036638 14 H 0.001004 -0.040921 0.002391 -0.003314 0.002336 -0.006911 15 H -0.006495 -0.022418 -0.013018 -0.005009 -0.002960 -0.000333 16 H -0.027915 -0.012789 0.003035 -0.000854 0.002196 -0.001552 17 H -0.004793 -0.007118 -0.055448 -0.000555 0.003344 0.360292 7 8 9 10 11 12 1 O -0.003036 -0.065437 0.003419 0.000175 -0.000264 0.000145 2 C 0.004749 0.020035 -0.012982 0.000483 0.005393 -0.001723 3 C -0.045679 0.001896 0.031924 -0.016659 -0.021730 0.006995 4 H 0.020890 0.025464 -0.029551 0.001633 -0.011227 0.000783 5 H -0.006269 -0.004587 -0.012254 -0.009523 0.002725 -0.000489 6 C -0.164327 -0.044942 -0.169252 -0.044112 -0.025615 -0.041371 7 O 8.760575 0.170788 0.039671 -0.005578 -0.003505 -0.009582 8 H 0.170788 0.538933 -0.022800 -0.001434 -0.000794 0.003021 9 C 0.039671 -0.022800 6.326844 0.407262 0.408697 0.407525 10 H -0.005578 -0.001434 0.407262 0.317036 0.022189 0.023675 11 H -0.003505 -0.000794 0.408697 0.022189 0.312429 0.020732 12 H -0.009582 0.003021 0.407525 0.023675 0.020732 0.300662 13 C -0.002045 0.013775 -0.004596 0.000793 -0.000376 0.000083 14 H -0.000174 -0.000346 -0.000424 0.000001 0.000203 -0.000041 15 H 0.000077 -0.000770 0.000111 0.000006 0.000042 0.000011 16 H -0.000028 0.000403 -0.000083 0.000007 0.000009 -0.000008 17 H -0.108079 0.026916 -0.040203 -0.001917 -0.005823 -0.003975 13 14 15 16 17 1 O 0.046020 0.001004 -0.006495 -0.027915 -0.004793 2 C -0.391413 -0.040921 -0.022418 -0.012789 -0.007118 3 C -0.183873 0.002391 -0.013018 0.003035 -0.055448 4 H 0.014718 -0.003314 -0.005009 -0.000854 -0.000555 5 H -0.073450 0.002336 -0.002960 0.002196 0.003344 6 C -0.036638 -0.006911 -0.000333 -0.001552 0.360292 7 O -0.002045 -0.000174 0.000077 -0.000028 -0.108079 8 H 0.013775 -0.000346 -0.000770 0.000403 0.026916 9 C -0.004596 -0.000424 0.000111 -0.000083 -0.040203 10 H 0.000793 0.000001 0.000006 0.000007 -0.001917 11 H -0.000376 0.000203 0.000042 0.000009 -0.005823 12 H 0.000083 -0.000041 0.000011 -0.000008 -0.003975 13 C 6.533327 0.394108 0.395441 0.378223 0.001845 14 H 0.394108 0.340706 0.011662 0.021247 -0.000467 15 H 0.395441 0.011662 0.325375 0.018261 0.000270 16 H 0.378223 0.021247 0.018261 0.320885 0.000716 17 H 0.001845 -0.000467 0.000270 0.000716 0.465428 Mulliken charges: 1 1 O -0.708538 2 C 0.840146 3 C -0.794960 4 H 0.377143 5 H 0.368686 6 C 0.502408 7 O -0.648449 8 H 0.339879 9 C -1.333309 10 H 0.305963 11 H 0.296914 12 H 0.293557 13 C -1.085941 14 H 0.278940 15 H 0.299747 16 H 0.298246 17 H 0.369567 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.708538 2 C 0.840146 3 C -0.049131 6 C 0.871975 7 O -0.308570 9 C -0.436874 13 C -0.209007 Electronic spatial extent (au): = 957.3952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4996 Y= -4.7512 Z= 0.9037 Tot= 5.0635 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7316 YY= -50.0322 ZZ= -42.6739 XY= -0.9717 XZ= 0.0497 YZ= 1.3712 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0810 YY= -4.2197 ZZ= 3.1386 XY= -0.9717 XZ= 0.0497 YZ= 1.3712 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0573 YYY= -53.9654 ZZZ= 8.4372 XYY= -1.8845 XXY= -31.3631 XXZ= 7.3684 XZZ= -2.4839 YZZ= -15.7257 YYZ= 5.0396 XYZ= 0.1632 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -825.1760 YYYY= -304.7339 ZZZZ= -93.9280 XXXY= -2.1498 XXXZ= -7.4954 YYYX= 6.3224 YYYZ= 15.8494 ZZZX= -6.1473 ZZZY= 16.6210 XXYY= -221.2982 XXZZ= -156.5639 YYZZ= -68.0952 XXYZ= 12.6886 YYXZ= -3.7251 ZZXY= 1.2317 N-N= 3.177761871066D+02 E-N=-1.446077020568D+03 KE= 3.453250461500D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.280 0.616 85.770 1.173 -2.611 73.092 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000047236 -0.000230112 0.000273729 2 6 0.000066643 0.000144989 0.000092491 3 6 -0.000025138 0.000024532 0.000072070 4 1 0.000069619 -0.000084680 0.000135213 5 1 -0.000011017 0.000033149 0.000141262 6 6 -0.000025289 0.000034479 0.000002280 7 8 0.000100914 -0.000016775 -0.000095679 8 1 -0.000129269 -0.000008733 -0.000004281 9 6 -0.000045014 -0.000001642 -0.000033337 10 1 0.000030976 -0.000053288 0.000007381 11 1 -0.000036348 0.000051104 0.000020476 12 1 -0.000027013 0.000003709 -0.000104802 13 6 -0.000023182 -0.000018021 -0.000085432 14 1 0.000167797 -0.000066148 -0.000161651 15 1 -0.000015086 0.000101908 -0.000102948 16 1 0.000054282 -0.000019087 -0.000099540 17 1 -0.000105638 0.000104615 -0.000057234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273729 RMS 0.000089661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 40 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09984 NET REACTION COORDINATE UP TO THIS POINT = 5.78735 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.539931 1.569361 -0.298118 2 6 0 1.413026 0.368059 -0.166285 3 6 0 0.095916 -0.304822 -0.484677 4 1 0 -0.072093 -0.232341 -1.563125 5 1 0 0.133154 -1.359374 -0.214581 6 6 0 -1.069141 0.385151 0.234412 7 8 0 -1.248821 1.707010 -0.245857 8 1 0 -0.373256 2.112306 -0.305185 9 6 0 -2.368343 -0.362961 0.025014 10 1 0 -2.597338 -0.421520 -1.039737 11 1 0 -2.300508 -1.372861 0.427757 12 1 0 -3.182165 0.158433 0.527236 13 6 0 2.526114 -0.492951 0.349283 14 1 0 2.203155 -0.951120 1.287093 15 1 0 2.714901 -1.308763 -0.350157 16 1 0 3.427318 0.091003 0.509087 17 1 0 -0.841852 0.415390 1.307840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215160 0.000000 3 C 2.373299 1.512918 0.000000 4 H 2.728552 2.125375 1.093861 0.000000 5 H 3.250152 2.150448 1.089227 1.769434 0.000000 6 C 2.914309 2.514359 1.533137 2.146285 2.165751 7 O 2.792636 2.980697 2.431630 2.623160 3.363561 8 H 1.988749 2.500499 2.468775 2.677776 3.509590 9 C 4.371829 3.856130 2.517090 2.794998 2.703282 10 H 4.650871 4.179638 2.752332 2.585844 3.002672 11 H 4.892090 4.144156 2.777786 3.198473 2.517041 12 H 4.997010 4.651956 3.461847 3.767607 3.720937 13 C 2.375883 1.498704 2.576188 3.236650 2.606700 14 H 3.050506 2.115856 2.827954 3.717141 2.589711 15 H 3.109158 2.130825 2.808037 3.224485 2.585799 16 H 2.529695 2.142490 3.498926 4.079766 3.671349 17 H 3.095745 2.694394 2.147378 3.042125 2.533415 6 7 8 9 10 6 C 0.000000 7 O 1.417834 0.000000 8 H 1.938681 0.966643 0.000000 9 C 1.513753 2.368857 3.196303 0.000000 10 H 2.146989 2.641853 3.450563 1.090671 0.000000 11 H 2.155054 3.323463 4.049432 1.089358 1.773893 12 H 2.145231 2.594914 3.521436 1.089213 1.770247 13 C 3.702718 4.409553 3.952473 4.906910 5.308884 14 H 3.688046 4.618629 4.307880 4.778847 5.360910 15 H 4.186888 4.981652 4.608953 5.184078 5.429789 16 H 4.514434 5.004768 4.380990 5.833533 6.241637 17 H 1.097644 2.061038 2.387667 2.140479 3.048486 11 12 13 14 15 11 H 0.000000 12 H 1.769767 0.000000 13 C 4.906800 5.748079 0.000000 14 H 4.604271 5.550690 1.092569 0.000000 15 H 5.075784 6.139858 1.091057 1.752250 0.000000 16 H 5.912488 6.609852 1.085684 1.786026 1.790303 17 H 2.469832 2.480410 3.617611 3.337641 4.286274 16 17 16 H 0.000000 17 H 4.355347 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9839222 1.6605871 1.3327211 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.7316443005 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.539931 1.569361 -0.298118 2 C 2 1.9255 1.100 1.413026 0.368059 -0.166285 3 C 3 1.9255 1.100 0.095916 -0.304822 -0.484677 4 H 4 1.4430 1.100 -0.072093 -0.232341 -1.563125 5 H 5 1.4430 1.100 0.133154 -1.359374 -0.214581 6 C 6 1.9255 1.100 -1.069141 0.385151 0.234412 7 O 7 1.7500 1.100 -1.248821 1.707010 -0.245857 8 H 8 1.4430 1.100 -0.373256 2.112306 -0.305185 9 C 9 1.9255 1.100 -2.368343 -0.362961 0.025014 10 H 10 1.4430 1.100 -2.597338 -0.421520 -1.039737 11 H 11 1.4430 1.100 -2.300508 -1.372861 0.427757 12 H 12 1.4430 1.100 -3.182165 0.158433 0.527236 13 C 13 1.9255 1.100 2.526114 -0.492951 0.349283 14 H 14 1.4430 1.100 2.203155 -0.951120 1.287093 15 H 15 1.4430 1.100 2.714901 -1.308763 -0.350157 16 H 16 1.4430 1.100 3.427318 0.091003 0.509087 17 H 17 1.4430 1.100 -0.841852 0.415390 1.307840 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.06D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002014 0.000489 0.002852 Rot= 0.999999 -0.000998 0.000977 -0.000201 Ang= -0.16 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5235123. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1319. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1318 909. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1319. Iteration 1 A^-1*A deviation from orthogonality is 4.91D-15 for 1027 999. Error on total polarization charges = 0.01164 SCF Done: E(RM062X) = -346.998453556 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10760407D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63517 -19.61992 -10.64445 -10.59658 -10.54593 Alpha occ. eigenvalues -- -10.54274 -10.52580 -1.18846 -1.14408 -0.89846 Alpha occ. eigenvalues -- -0.85140 -0.80001 -0.68535 -0.63261 -0.59966 Alpha occ. eigenvalues -- -0.55790 -0.55561 -0.52757 -0.50359 -0.48836 Alpha occ. eigenvalues -- -0.46146 -0.45632 -0.45017 -0.43899 -0.42676 Alpha occ. eigenvalues -- -0.40859 -0.35082 -0.33392 Alpha virt. eigenvalues -- 0.00680 0.01392 0.03187 0.03507 0.03986 Alpha virt. eigenvalues -- 0.05794 0.06136 0.07065 0.07647 0.08232 Alpha virt. eigenvalues -- 0.09264 0.10041 0.10913 0.12146 0.12633 Alpha virt. eigenvalues -- 0.13704 0.14060 0.14709 0.15990 0.16060 Alpha virt. eigenvalues -- 0.17365 0.17837 0.19172 0.19675 0.20573 Alpha virt. eigenvalues -- 0.21100 0.21758 0.22267 0.23417 0.23919 Alpha virt. eigenvalues -- 0.24744 0.24857 0.25839 0.26228 0.26800 Alpha virt. eigenvalues -- 0.27087 0.27340 0.28003 0.28190 0.29074 Alpha virt. eigenvalues -- 0.29673 0.30510 0.30610 0.31026 0.31192 Alpha virt. eigenvalues -- 0.31774 0.32290 0.32536 0.32938 0.33976 Alpha virt. eigenvalues -- 0.34470 0.35006 0.35850 0.36834 0.37442 Alpha virt. eigenvalues -- 0.37760 0.38292 0.38723 0.39526 0.39995 Alpha virt. eigenvalues -- 0.40748 0.41707 0.42251 0.42861 0.42986 Alpha virt. eigenvalues -- 0.43254 0.43886 0.44538 0.45412 0.46197 Alpha virt. eigenvalues -- 0.46724 0.47009 0.47885 0.48531 0.49062 Alpha virt. eigenvalues -- 0.49810 0.50352 0.50962 0.51158 0.52709 Alpha virt. eigenvalues -- 0.54019 0.54663 0.55734 0.56416 0.57193 Alpha virt. eigenvalues -- 0.58779 0.59226 0.59407 0.60722 0.61926 Alpha virt. eigenvalues -- 0.62325 0.63007 0.63167 0.65157 0.65323 Alpha virt. eigenvalues -- 0.67415 0.67886 0.68918 0.69004 0.70167 Alpha virt. eigenvalues -- 0.70710 0.71252 0.72087 0.72265 0.73529 Alpha virt. eigenvalues -- 0.73745 0.74683 0.75335 0.75952 0.76178 Alpha virt. eigenvalues -- 0.76809 0.77032 0.78249 0.79212 0.80219 Alpha virt. eigenvalues -- 0.81684 0.82157 0.83205 0.84115 0.86556 Alpha virt. eigenvalues -- 0.88423 0.89381 0.90408 0.91460 0.92999 Alpha virt. eigenvalues -- 0.95456 0.96674 0.96786 0.98864 0.99374 Alpha virt. eigenvalues -- 1.01395 1.02256 1.03353 1.05311 1.07157 Alpha virt. eigenvalues -- 1.08955 1.09717 1.11459 1.13624 1.14235 Alpha virt. eigenvalues -- 1.15517 1.17274 1.18516 1.20802 1.22163 Alpha virt. eigenvalues -- 1.24012 1.24083 1.24332 1.26180 1.27052 Alpha virt. eigenvalues -- 1.28127 1.29698 1.30838 1.31714 1.33208 Alpha virt. eigenvalues -- 1.34980 1.36588 1.37385 1.37674 1.39251 Alpha virt. eigenvalues -- 1.40715 1.41524 1.44543 1.45814 1.46672 Alpha virt. eigenvalues -- 1.47783 1.48813 1.52409 1.52845 1.56026 Alpha virt. eigenvalues -- 1.56238 1.58669 1.60377 1.61830 1.64662 Alpha virt. eigenvalues -- 1.64966 1.66952 1.67508 1.67638 1.68889 Alpha virt. eigenvalues -- 1.69802 1.70296 1.72033 1.75545 1.76477 Alpha virt. eigenvalues -- 1.77605 1.78822 1.84732 1.87942 1.89338 Alpha virt. eigenvalues -- 1.91595 1.93453 1.95196 1.96047 2.01014 Alpha virt. eigenvalues -- 2.03994 2.05115 2.09700 2.12507 2.14353 Alpha virt. eigenvalues -- 2.14781 2.17966 2.20782 2.22339 2.23819 Alpha virt. eigenvalues -- 2.28943 2.31826 2.32402 2.34739 2.37661 Alpha virt. eigenvalues -- 2.42986 2.45260 2.49780 2.56579 2.59181 Alpha virt. eigenvalues -- 2.62077 2.65425 2.69213 2.72221 2.73534 Alpha virt. eigenvalues -- 2.74849 2.75678 2.80234 2.81306 2.82562 Alpha virt. eigenvalues -- 2.85087 2.88222 2.88762 2.89963 2.91066 Alpha virt. eigenvalues -- 2.94238 2.94998 2.95433 2.96723 2.98022 Alpha virt. eigenvalues -- 3.00590 3.03681 3.04776 3.05283 3.07549 Alpha virt. eigenvalues -- 3.08761 3.09804 3.10973 3.12327 3.13827 Alpha virt. eigenvalues -- 3.14214 3.16273 3.18622 3.20043 3.20903 Alpha virt. eigenvalues -- 3.23625 3.23913 3.25981 3.27222 3.28741 Alpha virt. eigenvalues -- 3.29839 3.30262 3.34087 3.34951 3.35725 Alpha virt. eigenvalues -- 3.38721 3.39249 3.40732 3.42424 3.42811 Alpha virt. eigenvalues -- 3.44901 3.47136 3.47969 3.49497 3.50509 Alpha virt. eigenvalues -- 3.52682 3.53579 3.54650 3.55102 3.57316 Alpha virt. eigenvalues -- 3.57797 3.60980 3.61567 3.62525 3.63946 Alpha virt. eigenvalues -- 3.65717 3.68759 3.69459 3.73030 3.74821 Alpha virt. eigenvalues -- 3.76320 3.79360 3.82723 3.84866 3.87397 Alpha virt. eigenvalues -- 3.87846 3.89857 3.91279 3.93237 3.95298 Alpha virt. eigenvalues -- 3.97037 3.98470 3.99338 4.00754 4.02074 Alpha virt. eigenvalues -- 4.03687 4.05077 4.06354 4.07864 4.08936 Alpha virt. eigenvalues -- 4.10280 4.10803 4.12077 4.14511 4.14720 Alpha virt. eigenvalues -- 4.15311 4.17163 4.19970 4.20215 4.22675 Alpha virt. eigenvalues -- 4.25226 4.25871 4.27502 4.30253 4.31570 Alpha virt. eigenvalues -- 4.35001 4.35199 4.37684 4.40926 4.43267 Alpha virt. eigenvalues -- 4.44109 4.48378 4.49756 4.51578 4.55421 Alpha virt. eigenvalues -- 4.59729 4.61230 4.63445 4.68167 4.68934 Alpha virt. eigenvalues -- 4.69787 4.72168 4.75926 4.77079 4.78023 Alpha virt. eigenvalues -- 4.80878 4.83028 4.84689 4.87308 4.88794 Alpha virt. eigenvalues -- 4.92289 5.00382 5.03932 5.04667 5.07222 Alpha virt. eigenvalues -- 5.08263 5.12123 5.12926 5.16625 5.19116 Alpha virt. eigenvalues -- 5.22453 5.24358 5.25453 5.26504 5.30439 Alpha virt. eigenvalues -- 5.31966 5.33190 5.35202 5.35947 5.36992 Alpha virt. eigenvalues -- 5.40793 5.42113 5.43873 5.48729 5.50847 Alpha virt. eigenvalues -- 5.55135 5.58850 5.60406 5.62005 5.66069 Alpha virt. eigenvalues -- 5.66982 5.67650 5.70929 5.73082 5.73292 Alpha virt. eigenvalues -- 5.79113 5.84373 6.00015 6.18036 6.20425 Alpha virt. eigenvalues -- 6.42089 6.52104 6.57271 6.58837 6.66509 Alpha virt. eigenvalues -- 6.73183 6.81989 6.88878 6.92879 6.97400 Alpha virt. eigenvalues -- 7.14599 7.23585 7.28007 7.44411 7.63884 Alpha virt. eigenvalues -- 23.36731 23.43181 23.61642 23.89009 23.92244 Alpha virt. eigenvalues -- 44.51632 44.62673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.831482 -0.070267 -0.038228 0.002891 -0.011193 0.056067 2 C -0.070267 5.632745 -0.061067 -0.038599 0.022973 0.133533 3 C -0.038228 -0.061067 6.839141 0.329192 0.340744 -0.325381 4 H 0.002891 -0.038599 0.329192 0.424590 -0.001374 -0.106047 5 H -0.011193 0.022973 0.340744 -0.001374 0.356974 0.018883 6 C 0.056067 0.133533 -0.325381 -0.106047 0.018883 5.897250 7 O -0.003399 0.003792 -0.043524 0.021787 -0.006411 -0.165960 8 H -0.067633 0.019665 0.002490 0.025506 -0.004575 -0.045619 9 C 0.003296 -0.011938 0.030463 -0.028072 -0.012531 -0.172336 10 H 0.000147 0.000628 -0.016952 0.001375 -0.009523 -0.044145 11 H -0.000236 0.005196 -0.021211 -0.011100 0.002874 -0.025866 12 H 0.000140 -0.001703 0.007035 0.000842 -0.000492 -0.041774 13 C 0.043756 -0.393479 -0.182788 0.013557 -0.072107 -0.035601 14 H 0.000737 -0.039659 0.001835 -0.003346 0.002497 -0.006512 15 H -0.006198 -0.022916 -0.013166 -0.005094 -0.002967 -0.000235 16 H -0.027392 -0.014524 0.002797 -0.000953 0.002227 -0.001565 17 H -0.004365 -0.008771 -0.054633 -0.001186 0.004144 0.360368 7 8 9 10 11 12 1 O -0.003399 -0.067633 0.003296 0.000147 -0.000236 0.000140 2 C 0.003792 0.019665 -0.011938 0.000628 0.005196 -0.001703 3 C -0.043524 0.002490 0.030463 -0.016952 -0.021211 0.007035 4 H 0.021787 0.025506 -0.028072 0.001375 -0.011100 0.000842 5 H -0.006411 -0.004575 -0.012531 -0.009523 0.002874 -0.000492 6 C -0.165960 -0.045619 -0.172336 -0.044145 -0.025866 -0.041774 7 O 8.760189 0.171773 0.039599 -0.005687 -0.003435 -0.009685 8 H 0.171773 0.539423 -0.022604 -0.001365 -0.000816 0.002998 9 C 0.039599 -0.022604 6.329840 0.407215 0.408808 0.407891 10 H -0.005687 -0.001365 0.407215 0.317082 0.022171 0.023540 11 H -0.003435 -0.000816 0.408808 0.022171 0.311799 0.020936 12 H -0.009685 0.002998 0.407891 0.023540 0.020936 0.300626 13 C -0.001971 0.013928 -0.004538 0.000791 -0.000363 0.000070 14 H -0.000184 -0.000315 -0.000421 -0.000002 0.000195 -0.000039 15 H 0.000063 -0.000768 0.000119 0.000005 0.000042 0.000011 16 H -0.000021 0.000417 -0.000086 0.000007 0.000010 -0.000008 17 H -0.108172 0.026570 -0.039654 -0.001904 -0.005896 -0.003953 13 14 15 16 17 1 O 0.043756 0.000737 -0.006198 -0.027392 -0.004365 2 C -0.393479 -0.039659 -0.022916 -0.014524 -0.008771 3 C -0.182788 0.001835 -0.013166 0.002797 -0.054633 4 H 0.013557 -0.003346 -0.005094 -0.000953 -0.001186 5 H -0.072107 0.002497 -0.002967 0.002227 0.004144 6 C -0.035601 -0.006512 -0.000235 -0.001565 0.360368 7 O -0.001971 -0.000184 0.000063 -0.000021 -0.108172 8 H 0.013928 -0.000315 -0.000768 0.000417 0.026570 9 C -0.004538 -0.000421 0.000119 -0.000086 -0.039654 10 H 0.000791 -0.000002 0.000005 0.000007 -0.001904 11 H -0.000363 0.000195 0.000042 0.000010 -0.005896 12 H 0.000070 -0.000039 0.000011 -0.000008 -0.003953 13 C 6.538451 0.393757 0.395558 0.379632 0.001522 14 H 0.393757 0.339859 0.011771 0.021291 -0.000441 15 H 0.395558 0.011771 0.324777 0.018070 0.000291 16 H 0.379632 0.021291 0.018070 0.321113 0.000755 17 H 0.001522 -0.000441 0.000291 0.000755 0.466062 Mulliken charges: 1 1 O -0.709603 2 C 0.844389 3 C -0.796745 4 H 0.376032 5 H 0.369855 6 C 0.504940 7 O -0.648753 8 H 0.340926 9 C -1.335051 10 H 0.306619 11 H 0.296894 12 H 0.293566 13 C -1.090174 14 H 0.278976 15 H 0.300638 16 H 0.298228 17 H 0.369264 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.709603 2 C 0.844389 3 C -0.050858 6 C 0.874205 7 O -0.307828 9 C -0.437972 13 C -0.212333 Electronic spatial extent (au): = 958.3909 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5188 Y= -4.7509 Z= 0.8899 Tot= 5.0665 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7037 YY= -50.0323 ZZ= -42.6641 XY= -0.9626 XZ= -0.0657 YZ= 1.3398 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0964 YY= -4.2323 ZZ= 3.1359 XY= -0.9626 XZ= -0.0657 YZ= 1.3398 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7561 YYY= -53.9878 ZZZ= 8.1386 XYY= -1.8401 XXY= -31.3646 XXZ= 7.1874 XZZ= -2.3447 YZZ= -15.7391 YYZ= 4.9110 XYZ= -0.0614 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -826.9468 YYYY= -305.2901 ZZZZ= -92.8413 XXXY= -1.4947 XXXZ= -8.6458 YYYX= 6.7930 YYYZ= 15.3005 ZZZX= -7.0463 ZZZY= 16.2446 XXYY= -221.7823 XXZZ= -156.6960 YYZZ= -67.8483 XXYZ= 12.3783 YYXZ= -4.3548 ZZXY= 1.4690 N-N= 3.177316443005D+02 E-N=-1.445992073803D+03 KE= 3.453250543141D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.230 0.582 85.817 1.215 -2.464 73.054 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000049710 -0.000239874 0.000286810 2 6 0.000068167 0.000152019 0.000096622 3 6 -0.000025801 0.000024170 0.000077611 4 1 0.000073437 -0.000088723 0.000142468 5 1 -0.000010529 0.000033817 0.000149706 6 6 -0.000026374 0.000035237 0.000002285 7 8 0.000110107 -0.000016667 -0.000098036 8 1 -0.000134491 -0.000010272 -0.000004172 9 6 -0.000046585 -0.000001117 -0.000037053 10 1 0.000032522 -0.000054053 0.000003665 11 1 -0.000039354 0.000052644 0.000018508 12 1 -0.000028421 0.000005317 -0.000111736 13 6 -0.000020059 -0.000010947 -0.000089077 14 1 0.000173407 -0.000066792 -0.000157735 15 1 -0.000019727 0.000096192 -0.000110292 16 1 0.000053301 -0.000019394 -0.000108126 17 1 -0.000109889 0.000108443 -0.000061448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286810 RMS 0.000093279 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 40 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09986 NET REACTION COORDINATE UP TO THIS POINT = 5.88720 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.535414 1.571646 -0.274069 2 6 0 1.412605 0.368553 -0.155555 3 6 0 0.096012 -0.305323 -0.474594 4 1 0 -0.065713 -0.240530 -1.554671 5 1 0 0.132569 -1.358410 -0.198541 6 6 0 -1.073365 0.388203 0.233268 7 8 0 -1.251618 1.706799 -0.256625 8 1 0 -0.376381 2.114118 -0.305982 9 6 0 -2.370833 -0.362330 0.021928 10 1 0 -2.594870 -0.426999 -1.043527 11 1 0 -2.303906 -1.369978 0.430440 12 1 0 -3.187527 0.160914 0.517518 13 6 0 2.531920 -0.495132 0.341820 14 1 0 2.218613 -0.961269 1.278958 15 1 0 2.715259 -1.304940 -0.365954 16 1 0 3.433710 0.088922 0.497944 17 1 0 -0.851888 0.425756 1.307641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215138 0.000000 3 C 2.373837 1.513047 0.000000 4 H 2.736335 2.124601 1.094038 0.000000 5 H 3.249447 2.150056 1.089281 1.768632 0.000000 6 C 2.909236 2.516270 1.532803 2.146484 2.165962 7 O 2.790362 2.983154 2.431512 2.623620 3.363756 8 H 1.987525 2.504016 2.470886 2.683302 3.511271 9 C 4.368826 3.857473 2.516964 2.795367 2.703295 10 H 4.652514 4.181059 2.753059 2.587020 3.003406 11 H 4.887726 4.144675 2.777081 3.197785 2.516379 12 H 4.992288 4.653746 3.461688 3.768401 3.720769 13 C 2.375693 1.498733 2.576084 3.226329 2.606554 14 H 3.048657 2.115633 2.830308 3.710399 2.586949 15 H 3.110502 2.131139 2.805619 3.206217 2.588663 16 H 2.529427 2.142456 3.498784 4.070347 3.671156 17 H 3.084490 2.696691 2.146940 3.042176 2.533967 6 7 8 9 10 6 C 0.000000 7 O 1.417909 0.000000 8 H 1.937875 0.966636 0.000000 9 C 1.513733 2.368867 3.196586 0.000000 10 H 2.147030 2.641332 3.452961 1.090673 0.000000 11 H 2.155066 3.323542 4.049271 1.089365 1.773823 12 H 2.145260 2.595534 3.520752 1.089212 1.770238 13 C 3.713508 4.418348 3.960562 4.914973 5.311102 14 H 3.708323 4.638869 4.324816 4.796026 5.371126 15 H 4.192788 4.981831 4.609967 5.187225 5.424699 16 H 4.524748 5.013901 4.389136 5.841484 6.243883 17 H 1.097606 2.061015 2.383369 2.140405 3.048470 11 12 13 14 15 11 H 0.000000 12 H 1.769746 0.000000 13 C 4.915122 5.759630 0.000000 14 H 4.619546 5.573638 1.092553 0.000000 15 H 5.082371 6.145904 1.091029 1.752284 0.000000 16 H 5.920572 6.621657 1.085688 1.785873 1.790346 17 H 2.470324 2.479848 3.637444 3.369368 4.303576 16 17 16 H 0.000000 17 H 4.374404 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9974432 1.6583005 1.3300574 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.6884849681 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.535414 1.571646 -0.274069 2 C 2 1.9255 1.100 1.412605 0.368553 -0.155555 3 C 3 1.9255 1.100 0.096012 -0.305323 -0.474594 4 H 4 1.4430 1.100 -0.065713 -0.240530 -1.554671 5 H 5 1.4430 1.100 0.132569 -1.358410 -0.198541 6 C 6 1.9255 1.100 -1.073365 0.388203 0.233268 7 O 7 1.7500 1.100 -1.251618 1.706799 -0.256625 8 H 8 1.4430 1.100 -0.376381 2.114118 -0.305982 9 C 9 1.9255 1.100 -2.370833 -0.362330 0.021928 10 H 10 1.4430 1.100 -2.594870 -0.426999 -1.043527 11 H 11 1.4430 1.100 -2.303906 -1.369978 0.430440 12 H 12 1.4430 1.100 -3.187527 0.160914 0.517518 13 C 13 1.9255 1.100 2.531920 -0.495132 0.341820 14 H 14 1.4430 1.100 2.218613 -0.961269 1.278958 15 H 15 1.4430 1.100 2.715259 -1.304940 -0.365954 16 H 16 1.4430 1.100 3.433710 0.088922 0.497944 17 H 17 1.4430 1.100 -0.851888 0.425756 1.307641 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.02D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001946 0.000404 0.002893 Rot= 0.999999 -0.001022 0.001006 -0.000185 Ang= -0.17 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5258928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1302. Iteration 1 A*A^-1 deviation from orthogonality is 1.45D-15 for 1210 135. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1302. Iteration 1 A^-1*A deviation from orthogonality is 1.31D-15 for 1008 1002. Error on total polarization charges = 0.01163 SCF Done: E(RM062X) = -346.998507416 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.95303427D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 8.95D-02 8.25D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 8.15D-03 1.69D-02. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 3.21D-04 2.86D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 3.60D-06 2.47D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 2.44D-08 2.19D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 1.29D-10 1.62D-06. 38 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 6.27D-13 6.96D-08. 2 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 2.63D-15 4.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 328 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63519 -19.61974 -10.64448 -10.59634 -10.54593 Alpha occ. eigenvalues -- -10.54271 -10.52573 -1.18847 -1.14392 -0.89838 Alpha occ. eigenvalues -- -0.85142 -0.79996 -0.68523 -0.63257 -0.59961 Alpha occ. eigenvalues -- -0.55787 -0.55548 -0.52761 -0.50357 -0.48824 Alpha occ. eigenvalues -- -0.46147 -0.45635 -0.45005 -0.43885 -0.42677 Alpha occ. eigenvalues -- -0.40858 -0.35072 -0.33389 Alpha virt. eigenvalues -- 0.00684 0.01397 0.03183 0.03500 0.04005 Alpha virt. eigenvalues -- 0.05785 0.06123 0.07063 0.07670 0.08230 Alpha virt. eigenvalues -- 0.09260 0.10028 0.10920 0.12129 0.12668 Alpha virt. eigenvalues -- 0.13694 0.14052 0.14728 0.16003 0.16071 Alpha virt. eigenvalues -- 0.17338 0.17815 0.19223 0.19642 0.20620 Alpha virt. eigenvalues -- 0.21104 0.21746 0.22313 0.23387 0.23897 Alpha virt. eigenvalues -- 0.24717 0.24845 0.25829 0.26198 0.26799 Alpha virt. eigenvalues -- 0.27101 0.27323 0.28020 0.28243 0.29054 Alpha virt. eigenvalues -- 0.29702 0.30475 0.30631 0.31062 0.31200 Alpha virt. eigenvalues -- 0.31753 0.32262 0.32527 0.32897 0.34016 Alpha virt. eigenvalues -- 0.34493 0.34998 0.35845 0.36815 0.37394 Alpha virt. eigenvalues -- 0.37748 0.38270 0.38718 0.39512 0.39987 Alpha virt. eigenvalues -- 0.40768 0.41683 0.42287 0.42865 0.42991 Alpha virt. eigenvalues -- 0.43214 0.43856 0.44534 0.45459 0.46239 Alpha virt. eigenvalues -- 0.46669 0.47022 0.47910 0.48549 0.49110 Alpha virt. eigenvalues -- 0.49782 0.50327 0.50980 0.51133 0.52661 Alpha virt. eigenvalues -- 0.54039 0.54690 0.55777 0.56447 0.57137 Alpha virt. eigenvalues -- 0.58740 0.59178 0.59440 0.60660 0.61912 Alpha virt. eigenvalues -- 0.62429 0.63025 0.63212 0.65153 0.65322 Alpha virt. eigenvalues -- 0.67397 0.67854 0.68940 0.69022 0.70189 Alpha virt. eigenvalues -- 0.70735 0.71270 0.72188 0.72294 0.73575 Alpha virt. eigenvalues -- 0.73740 0.74656 0.75314 0.75907 0.76179 Alpha virt. eigenvalues -- 0.76712 0.77068 0.78180 0.79242 0.80275 Alpha virt. eigenvalues -- 0.81690 0.82117 0.83316 0.84106 0.86680 Alpha virt. eigenvalues -- 0.88420 0.89305 0.90374 0.91474 0.92871 Alpha virt. eigenvalues -- 0.95397 0.96663 0.96829 0.98722 0.99402 Alpha virt. eigenvalues -- 1.01437 1.02320 1.03456 1.05333 1.07264 Alpha virt. eigenvalues -- 1.08889 1.09806 1.11425 1.13500 1.14232 Alpha virt. eigenvalues -- 1.15508 1.17284 1.18515 1.20815 1.22079 Alpha virt. eigenvalues -- 1.24000 1.24155 1.24342 1.26147 1.27024 Alpha virt. eigenvalues -- 1.28153 1.29617 1.30863 1.31762 1.33019 Alpha virt. eigenvalues -- 1.34984 1.36595 1.37556 1.37665 1.39092 Alpha virt. eigenvalues -- 1.40661 1.41557 1.44577 1.45928 1.46709 Alpha virt. eigenvalues -- 1.47873 1.48739 1.52403 1.52981 1.55971 Alpha virt. eigenvalues -- 1.56121 1.58602 1.60502 1.61759 1.64742 Alpha virt. eigenvalues -- 1.64986 1.67067 1.67491 1.67579 1.68907 Alpha virt. eigenvalues -- 1.69798 1.70326 1.72092 1.75498 1.76555 Alpha virt. eigenvalues -- 1.77597 1.78818 1.84682 1.88011 1.89249 Alpha virt. eigenvalues -- 1.91618 1.93497 1.95267 1.95989 2.00812 Alpha virt. eigenvalues -- 2.04056 2.05191 2.09615 2.12497 2.14355 Alpha virt. eigenvalues -- 2.14778 2.17955 2.20631 2.22349 2.23776 Alpha virt. eigenvalues -- 2.28693 2.32005 2.32464 2.34714 2.37791 Alpha virt. eigenvalues -- 2.43105 2.45259 2.49797 2.56563 2.59277 Alpha virt. eigenvalues -- 2.62045 2.65497 2.69299 2.72221 2.73313 Alpha virt. eigenvalues -- 2.74914 2.75711 2.80187 2.81432 2.82503 Alpha virt. eigenvalues -- 2.85076 2.88109 2.88757 2.90058 2.91013 Alpha virt. eigenvalues -- 2.94236 2.94957 2.95449 2.96846 2.98108 Alpha virt. eigenvalues -- 3.00534 3.03823 3.04900 3.05229 3.07422 Alpha virt. eigenvalues -- 3.08743 3.09748 3.11055 3.12260 3.13539 Alpha virt. eigenvalues -- 3.14156 3.16318 3.18675 3.19936 3.20918 Alpha virt. eigenvalues -- 3.23618 3.23809 3.25967 3.27365 3.28747 Alpha virt. eigenvalues -- 3.29773 3.30307 3.33979 3.34854 3.35624 Alpha virt. eigenvalues -- 3.38755 3.39283 3.40725 3.42529 3.42835 Alpha virt. eigenvalues -- 3.44808 3.47160 3.47958 3.49344 3.50586 Alpha virt. eigenvalues -- 3.52695 3.53574 3.54695 3.55116 3.57341 Alpha virt. eigenvalues -- 3.57761 3.60966 3.61392 3.62706 3.64051 Alpha virt. eigenvalues -- 3.65530 3.68682 3.69370 3.72995 3.74781 Alpha virt. eigenvalues -- 3.76285 3.79348 3.82596 3.84918 3.87391 Alpha virt. eigenvalues -- 3.87850 3.89997 3.91291 3.93400 3.95268 Alpha virt. eigenvalues -- 3.97014 3.98515 3.99200 4.00813 4.02028 Alpha virt. eigenvalues -- 4.03860 4.04980 4.06391 4.07943 4.08903 Alpha virt. eigenvalues -- 4.10332 4.10780 4.12089 4.14432 4.14886 Alpha virt. eigenvalues -- 4.15266 4.17122 4.19953 4.20163 4.22683 Alpha virt. eigenvalues -- 4.25258 4.25919 4.27580 4.30262 4.31585 Alpha virt. eigenvalues -- 4.35055 4.35311 4.37659 4.40879 4.43263 Alpha virt. eigenvalues -- 4.44008 4.48512 4.49809 4.51510 4.55575 Alpha virt. eigenvalues -- 4.59776 4.61238 4.63458 4.68243 4.68962 Alpha virt. eigenvalues -- 4.69732 4.72118 4.76137 4.77094 4.78039 Alpha virt. eigenvalues -- 4.80786 4.83180 4.84727 4.87223 4.88669 Alpha virt. eigenvalues -- 4.92331 5.00461 5.03998 5.04677 5.07145 Alpha virt. eigenvalues -- 5.08252 5.12164 5.12918 5.16658 5.19222 Alpha virt. eigenvalues -- 5.22556 5.24402 5.25424 5.26467 5.30419 Alpha virt. eigenvalues -- 5.31934 5.33104 5.35200 5.35989 5.36889 Alpha virt. eigenvalues -- 5.40816 5.42191 5.43972 5.48723 5.50847 Alpha virt. eigenvalues -- 5.55152 5.58856 5.60394 5.61933 5.66067 Alpha virt. eigenvalues -- 5.66951 5.67641 5.70981 5.72958 5.73327 Alpha virt. eigenvalues -- 5.79209 5.84514 5.99990 6.17923 6.20364 Alpha virt. eigenvalues -- 6.42102 6.52132 6.57131 6.58802 6.66456 Alpha virt. eigenvalues -- 6.73272 6.82221 6.88773 6.92923 6.97418 Alpha virt. eigenvalues -- 7.14629 7.23676 7.28014 7.44436 7.63890 Alpha virt. eigenvalues -- 23.36700 23.43193 23.61535 23.89044 23.92257 Alpha virt. eigenvalues -- 44.51637 44.62710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.834508 -0.068260 -0.037642 0.003236 -0.011164 0.055008 2 C -0.068260 5.621952 -0.048362 -0.038472 0.022636 0.130097 3 C -0.037642 -0.048362 6.825761 0.329864 0.338572 -0.324468 4 H 0.003236 -0.038472 0.329864 0.428298 -0.000810 -0.110721 5 H -0.011164 0.022636 0.338572 -0.000810 0.354691 0.019631 6 C 0.055008 0.130097 -0.324468 -0.110721 0.019631 5.906988 7 O -0.003772 0.002816 -0.041102 0.022647 -0.006550 -0.167883 8 H -0.069664 0.019273 0.003131 0.025526 -0.004555 -0.046206 9 C 0.003185 -0.010933 0.029042 -0.026598 -0.012755 -0.175549 10 H 0.000116 0.000785 -0.017283 0.001125 -0.009525 -0.044171 11 H -0.000208 0.005001 -0.020672 -0.010961 0.003031 -0.026154 12 H 0.000133 -0.001684 0.007070 0.000894 -0.000493 -0.042152 13 C 0.041255 -0.395338 -0.181809 0.012416 -0.070633 -0.034476 14 H 0.000441 -0.038333 0.001288 -0.003372 0.002648 -0.006128 15 H -0.005901 -0.023455 -0.013260 -0.005175 -0.002964 -0.000137 16 H -0.026769 -0.016394 0.002527 -0.001055 0.002250 -0.001569 17 H -0.003914 -0.010261 -0.054022 -0.001803 0.004904 0.360401 7 8 9 10 11 12 1 O -0.003772 -0.069664 0.003185 0.000116 -0.000208 0.000133 2 C 0.002816 0.019273 -0.010933 0.000785 0.005001 -0.001684 3 C -0.041102 0.003131 0.029042 -0.017283 -0.020672 0.007070 4 H 0.022647 0.025526 -0.026598 0.001125 -0.010961 0.000894 5 H -0.006550 -0.004555 -0.012755 -0.009525 0.003031 -0.000493 6 C -0.167883 -0.046206 -0.175549 -0.044171 -0.026154 -0.042152 7 O 8.759806 0.172781 0.039573 -0.005793 -0.003368 -0.009786 8 H 0.172781 0.539761 -0.022442 -0.001296 -0.000839 0.002984 9 C 0.039573 -0.022442 6.333027 0.407172 0.408890 0.408238 10 H -0.005793 -0.001296 0.407172 0.317134 0.022145 0.023400 11 H -0.003368 -0.000839 0.408890 0.022145 0.311187 0.021143 12 H -0.009786 0.002984 0.408238 0.023400 0.021143 0.300596 13 C -0.001903 0.014082 -0.004497 0.000789 -0.000348 0.000057 14 H -0.000190 -0.000290 -0.000418 -0.000004 0.000187 -0.000037 15 H 0.000048 -0.000764 0.000128 0.000005 0.000041 0.000011 16 H -0.000013 0.000431 -0.000089 0.000007 0.000010 -0.000007 17 H -0.108254 0.026240 -0.039118 -0.001898 -0.005953 -0.003940 13 14 15 16 17 1 O 0.041255 0.000441 -0.005901 -0.026769 -0.003914 2 C -0.395338 -0.038333 -0.023455 -0.016394 -0.010261 3 C -0.181809 0.001288 -0.013260 0.002527 -0.054022 4 H 0.012416 -0.003372 -0.005175 -0.001055 -0.001803 5 H -0.070633 0.002648 -0.002964 0.002250 0.004904 6 C -0.034476 -0.006128 -0.000137 -0.001569 0.360401 7 O -0.001903 -0.000190 0.000048 -0.000013 -0.108254 8 H 0.014082 -0.000290 -0.000764 0.000431 0.026240 9 C -0.004497 -0.000418 0.000128 -0.000089 -0.039118 10 H 0.000789 -0.000004 0.000005 0.000007 -0.001898 11 H -0.000348 0.000187 0.000041 0.000010 -0.005953 12 H 0.000057 -0.000037 0.000011 -0.000007 -0.003940 13 C 6.543618 0.393316 0.395690 0.381207 0.001193 14 H 0.393316 0.339077 0.011866 0.021301 -0.000417 15 H 0.395690 0.011866 0.324219 0.017919 0.000307 16 H 0.381207 0.021301 0.017919 0.321323 0.000786 17 H 0.001193 -0.000417 0.000307 0.000786 0.466675 Mulliken charges: 1 1 O -0.710589 2 C 0.848933 3 C -0.798634 4 H 0.374961 5 H 0.371087 6 C 0.507490 7 O -0.649055 8 H 0.341848 9 C -1.336857 10 H 0.307294 11 H 0.296870 12 H 0.293573 13 C -1.094619 14 H 0.279066 15 H 0.301425 16 H 0.298136 17 H 0.369073 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.710589 2 C 0.848933 3 C -0.052587 6 C 0.876562 7 O -0.307207 9 C -0.439121 13 C -0.215992 APT charges: 1 1 O -0.541911 2 C 0.940764 3 C -0.845028 4 H 0.465795 5 H 0.426251 6 C 0.451472 7 O -0.907615 8 H 0.608036 9 C -2.226835 10 H 0.474730 11 H 0.373410 12 H 0.727378 13 C -2.056073 14 H 0.307835 15 H 0.471728 16 H 0.803332 17 H 0.526732 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.541911 2 C 0.940764 3 C 0.047017 6 C 0.978204 7 O -0.299579 9 C -0.651317 13 C -0.473178 Electronic spatial extent (au): = 959.3569 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5368 Y= -4.7501 Z= 0.8760 Tot= 5.0688 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.6751 YY= -50.0299 ZZ= -42.6572 XY= -0.9542 XZ= -0.1804 YZ= 1.3072 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1123 YY= -4.2425 ZZ= 3.1302 XY= -0.9542 XZ= -0.1804 YZ= 1.3072 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4700 YYY= -53.9989 ZZZ= 7.8402 XYY= -1.7985 XXY= -31.3587 XXZ= 7.0060 XZZ= -2.2109 YZZ= -15.7556 YYZ= 4.7775 XYZ= -0.2873 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -828.6734 YYYY= -305.7842 ZZZZ= -91.8116 XXXY= -0.8543 XXXZ= -9.8054 YYYX= 7.2555 YYYZ= 14.7319 ZZZX= -7.9561 ZZZY= 15.8576 XXYY= -222.2388 XXZZ= -156.8372 YYZZ= -67.6128 XXYZ= 12.0554 YYXZ= -4.9913 ZZXY= 1.6980 N-N= 3.176884849681D+02 E-N=-1.445909846225D+03 KE= 3.453251152664D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.179 0.550 85.861 1.255 -2.315 73.019 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000051763 -0.000240786 0.000300412 2 6 0.000069240 0.000154299 0.000098281 3 6 -0.000025781 0.000021835 0.000080997 4 1 0.000076853 -0.000093233 0.000149610 5 1 -0.000011634 0.000035104 0.000159258 6 6 -0.000026715 0.000036191 0.000001462 7 8 0.000108207 -0.000019356 -0.000101238 8 1 -0.000129574 -0.000008055 -0.000006265 9 6 -0.000047808 0.000000120 -0.000040731 10 1 0.000034752 -0.000054511 0.000000494 11 1 -0.000042128 0.000054027 0.000016750 12 1 -0.000029119 0.000006794 -0.000118675 13 6 -0.000017382 -0.000004983 -0.000091837 14 1 0.000178279 -0.000068328 -0.000154386 15 1 -0.000024788 0.000090251 -0.000114731 16 1 0.000051688 -0.000019991 -0.000117002 17 1 -0.000112327 0.000110622 -0.000062399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300412 RMS 0.000095629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 40 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09986 NET REACTION COORDINATE UP TO THIS POINT = 5.98706 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.530922 1.573626 -0.249326 2 6 0 1.412156 0.368932 -0.144710 3 6 0 0.096123 -0.305885 -0.464546 4 1 0 -0.059213 -0.248885 -1.546126 5 1 0 0.131933 -1.357449 -0.182513 6 6 0 -1.077421 0.391170 0.231970 7 8 0 -1.253991 1.706417 -0.267557 8 1 0 -0.379324 2.115924 -0.306677 9 6 0 -2.373226 -0.361641 0.018705 10 1 0 -2.592298 -0.432359 -1.047365 11 1 0 -2.307349 -1.367013 0.432918 12 1 0 -3.192685 0.163458 0.507654 13 6 0 2.537446 -0.497206 0.334343 14 1 0 2.233932 -0.970737 1.270934 15 1 0 2.714906 -1.301336 -0.381236 16 1 0 3.439861 0.086939 0.486373 17 1 0 -0.861771 0.436046 1.307157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215046 0.000000 3 C 2.374348 1.513148 0.000000 4 H 2.744407 2.123816 1.094164 0.000000 5 H 3.248513 2.149603 1.089317 1.767736 0.000000 6 C 2.904015 2.518011 1.532392 2.146636 2.166103 7 O 2.788137 2.985348 2.431249 2.624013 3.363822 8 H 1.986559 2.507512 2.473081 2.689057 3.512993 9 C 4.365715 3.858699 2.516808 2.795723 2.703320 10 H 4.654223 4.182405 2.753776 2.588232 3.004196 11 H 4.883148 4.145103 2.776348 3.197020 2.515739 12 H 4.987390 4.655358 3.461461 3.769176 3.720561 13 C 2.375311 1.498654 2.575827 3.215659 2.606464 14 H 3.046177 2.115202 2.832693 3.703433 2.584658 15 H 3.112013 2.131407 2.802836 3.187532 2.591214 16 H 2.528940 2.142282 3.498449 4.060462 3.670975 17 H 3.072736 2.698735 2.146382 3.042114 2.534402 6 7 8 9 10 6 C 0.000000 7 O 1.417950 0.000000 8 H 1.937075 0.966576 0.000000 9 C 1.513709 2.368860 3.196849 0.000000 10 H 2.147033 2.640744 3.455375 1.090642 0.000000 11 H 2.155066 3.323583 4.049090 1.089350 1.773700 12 H 2.145273 2.596192 3.519980 1.089180 1.770182 13 C 3.723836 4.426425 3.968237 4.922672 5.312965 14 H 3.728176 4.658296 4.341134 4.813001 5.381158 15 H 4.197897 4.981129 4.610584 5.189611 5.418973 16 H 4.534657 5.022287 4.396804 5.849096 6.245717 17 H 1.097518 2.060923 2.378909 2.140306 3.048381 11 12 13 14 15 11 H 0.000000 12 H 1.769674 0.000000 13 C 4.923243 5.770694 0.000000 14 H 4.634927 5.596175 1.092499 0.000000 15 H 5.088242 6.151047 1.090949 1.752226 0.000000 16 H 5.928513 6.633022 1.085676 1.785632 1.790423 17 H 2.470833 2.479248 3.656775 3.400549 4.319929 16 17 16 H 0.000000 17 H 4.393132 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0112021 1.6561632 1.3276348 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.6592595749 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.530922 1.573626 -0.249326 2 C 2 1.9255 1.100 1.412156 0.368932 -0.144710 3 C 3 1.9255 1.100 0.096123 -0.305885 -0.464546 4 H 4 1.4430 1.100 -0.059213 -0.248885 -1.546126 5 H 5 1.4430 1.100 0.131933 -1.357449 -0.182513 6 C 6 1.9255 1.100 -1.077421 0.391170 0.231970 7 O 7 1.7500 1.100 -1.253991 1.706417 -0.267557 8 H 8 1.4430 1.100 -0.379324 2.115924 -0.306677 9 C 9 1.9255 1.100 -2.373226 -0.361641 0.018705 10 H 10 1.4430 1.100 -2.592298 -0.432359 -1.047365 11 H 11 1.4430 1.100 -2.307349 -1.367013 0.432918 12 H 12 1.4430 1.100 -3.192685 0.163458 0.507654 13 C 13 1.9255 1.100 2.537446 -0.497206 0.334343 14 H 14 1.4430 1.100 2.233932 -0.970737 1.270934 15 H 15 1.4430 1.100 2.714906 -1.301336 -0.381236 16 H 16 1.4430 1.100 3.439861 0.086939 0.486373 17 H 17 1.4430 1.100 -0.861771 0.436046 1.307157 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.99D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001869 0.000282 0.002921 Rot= 0.999999 -0.001056 0.001050 -0.000169 Ang= -0.17 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5298723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1322. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1317 938. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1322. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1160 504. Error on total polarization charges = 0.01162 SCF Done: E(RM062X) = -346.998563830 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.93612027D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63520 -19.61956 -10.64448 -10.59610 -10.54592 Alpha occ. eigenvalues -- -10.54266 -10.52565 -1.18852 -1.14378 -0.89833 Alpha occ. eigenvalues -- -0.85145 -0.79991 -0.68512 -0.63253 -0.59960 Alpha occ. eigenvalues -- -0.55785 -0.55537 -0.52767 -0.50355 -0.48813 Alpha occ. eigenvalues -- -0.46149 -0.45638 -0.44994 -0.43872 -0.42679 Alpha occ. eigenvalues -- -0.40857 -0.35062 -0.33385 Alpha virt. eigenvalues -- 0.00692 0.01401 0.03180 0.03493 0.04025 Alpha virt. eigenvalues -- 0.05777 0.06110 0.07059 0.07694 0.08227 Alpha virt. eigenvalues -- 0.09257 0.10017 0.10927 0.12112 0.12703 Alpha virt. eigenvalues -- 0.13684 0.14043 0.14748 0.15961 0.16137 Alpha virt. eigenvalues -- 0.17312 0.17796 0.19273 0.19603 0.20671 Alpha virt. eigenvalues -- 0.21114 0.21736 0.22358 0.23357 0.23875 Alpha virt. eigenvalues -- 0.24692 0.24834 0.25817 0.26169 0.26798 Alpha virt. eigenvalues -- 0.27112 0.27311 0.28040 0.28295 0.29034 Alpha virt. eigenvalues -- 0.29730 0.30436 0.30652 0.31100 0.31215 Alpha virt. eigenvalues -- 0.31729 0.32237 0.32519 0.32864 0.34058 Alpha virt. eigenvalues -- 0.34518 0.34995 0.35838 0.36795 0.37335 Alpha virt. eigenvalues -- 0.37748 0.38249 0.38713 0.39500 0.39979 Alpha virt. eigenvalues -- 0.40793 0.41653 0.42323 0.42871 0.43008 Alpha virt. eigenvalues -- 0.43169 0.43826 0.44547 0.45510 0.46246 Alpha virt. eigenvalues -- 0.46639 0.47043 0.47935 0.48556 0.49151 Alpha virt. eigenvalues -- 0.49761 0.50309 0.51000 0.51111 0.52618 Alpha virt. eigenvalues -- 0.54057 0.54712 0.55825 0.56487 0.57074 Alpha virt. eigenvalues -- 0.58705 0.59124 0.59473 0.60594 0.61897 Alpha virt. eigenvalues -- 0.62519 0.63032 0.63280 0.65161 0.65319 Alpha virt. eigenvalues -- 0.67386 0.67839 0.68950 0.69050 0.70197 Alpha virt. eigenvalues -- 0.70775 0.71290 0.72278 0.72319 0.73622 Alpha virt. eigenvalues -- 0.73747 0.74626 0.75287 0.75847 0.76202 Alpha virt. eigenvalues -- 0.76638 0.77111 0.78113 0.79275 0.80335 Alpha virt. eigenvalues -- 0.81695 0.82077 0.83426 0.84096 0.86797 Alpha virt. eigenvalues -- 0.88425 0.89227 0.90336 0.91485 0.92762 Alpha virt. eigenvalues -- 0.95333 0.96600 0.96917 0.98563 0.99429 Alpha virt. eigenvalues -- 1.01484 1.02386 1.03563 1.05360 1.07374 Alpha virt. eigenvalues -- 1.08829 1.09914 1.11398 1.13370 1.14228 Alpha virt. eigenvalues -- 1.15505 1.17305 1.18523 1.20826 1.22002 Alpha virt. eigenvalues -- 1.23920 1.24181 1.24462 1.26111 1.26999 Alpha virt. eigenvalues -- 1.28180 1.29529 1.30883 1.31806 1.32846 Alpha virt. eigenvalues -- 1.34977 1.36584 1.37660 1.37748 1.38952 Alpha virt. eigenvalues -- 1.40608 1.41587 1.44619 1.46046 1.46747 Alpha virt. eigenvalues -- 1.47948 1.48688 1.52405 1.53129 1.55920 Alpha virt. eigenvalues -- 1.56017 1.58542 1.60631 1.61689 1.64803 Alpha virt. eigenvalues -- 1.65032 1.67177 1.67470 1.67528 1.68936 Alpha virt. eigenvalues -- 1.69776 1.70381 1.72152 1.75448 1.76626 Alpha virt. eigenvalues -- 1.77596 1.78821 1.84633 1.88079 1.89159 Alpha virt. eigenvalues -- 1.91639 1.93538 1.95335 1.95950 2.00612 Alpha virt. eigenvalues -- 2.04120 2.05267 2.09529 2.12470 2.14339 Alpha virt. eigenvalues -- 2.14812 2.17955 2.20480 2.22343 2.23742 Alpha virt. eigenvalues -- 2.28476 2.32140 2.32563 2.34702 2.37943 Alpha virt. eigenvalues -- 2.43223 2.45275 2.49818 2.56547 2.59364 Alpha virt. eigenvalues -- 2.62016 2.65571 2.69393 2.72216 2.73097 Alpha virt. eigenvalues -- 2.74974 2.75745 2.80141 2.81575 2.82437 Alpha virt. eigenvalues -- 2.85070 2.87986 2.88755 2.90151 2.90970 Alpha virt. eigenvalues -- 2.94219 2.94917 2.95474 2.96977 2.98178 Alpha virt. eigenvalues -- 3.00491 3.03929 3.05029 3.05224 3.07298 Alpha virt. eigenvalues -- 3.08734 3.09688 3.11138 3.12202 3.13247 Alpha virt. eigenvalues -- 3.14102 3.16357 3.18731 3.19823 3.20945 Alpha virt. eigenvalues -- 3.23572 3.23752 3.25971 3.27520 3.28722 Alpha virt. eigenvalues -- 3.29700 3.30369 3.33841 3.34804 3.35533 Alpha virt. eigenvalues -- 3.38795 3.39338 3.40716 3.42642 3.42854 Alpha virt. eigenvalues -- 3.44749 3.47188 3.47954 3.49179 3.50678 Alpha virt. eigenvalues -- 3.52721 3.53567 3.54748 3.55138 3.57370 Alpha virt. eigenvalues -- 3.57740 3.60942 3.61228 3.62889 3.64143 Alpha virt. eigenvalues -- 3.65356 3.68602 3.69303 3.72953 3.74730 Alpha virt. eigenvalues -- 3.76263 3.79336 3.82484 3.84968 3.87358 Alpha virt. eigenvalues -- 3.87879 3.90146 3.91320 3.93583 3.95241 Alpha virt. eigenvalues -- 3.97003 3.98567 3.99057 4.00881 4.02006 Alpha virt. eigenvalues -- 4.04044 4.04871 4.06418 4.08058 4.08888 Alpha virt. eigenvalues -- 4.10390 4.10769 4.12104 4.14331 4.15064 Alpha virt. eigenvalues -- 4.15240 4.17089 4.19864 4.20197 4.22710 Alpha virt. eigenvalues -- 4.25293 4.25968 4.27679 4.30285 4.31606 Alpha virt. eigenvalues -- 4.35096 4.35436 4.37652 4.40844 4.43252 Alpha virt. eigenvalues -- 4.43942 4.48646 4.49871 4.51463 4.55745 Alpha virt. eigenvalues -- 4.59807 4.61254 4.63475 4.68325 4.68984 Alpha virt. eigenvalues -- 4.69691 4.72078 4.76352 4.77114 4.78039 Alpha virt. eigenvalues -- 4.80706 4.83292 4.84829 4.87132 4.88556 Alpha virt. eigenvalues -- 4.92389 5.00561 5.04060 5.04706 5.07062 Alpha virt. eigenvalues -- 5.08248 5.12217 5.12930 5.16694 5.19343 Alpha virt. eigenvalues -- 5.22674 5.24468 5.25394 5.26446 5.30401 Alpha virt. eigenvalues -- 5.31910 5.33031 5.35206 5.36044 5.36797 Alpha virt. eigenvalues -- 5.40858 5.42273 5.44083 5.48723 5.50845 Alpha virt. eigenvalues -- 5.55184 5.58880 5.60393 5.61873 5.66072 Alpha virt. eigenvalues -- 5.66916 5.67650 5.71058 5.72842 5.73379 Alpha virt. eigenvalues -- 5.79320 5.84667 5.99976 6.17820 6.20341 Alpha virt. eigenvalues -- 6.42132 6.52181 6.56989 6.58806 6.66427 Alpha virt. eigenvalues -- 6.73366 6.82445 6.88686 6.92969 6.97443 Alpha virt. eigenvalues -- 7.14671 7.23763 7.28023 7.44469 7.63906 Alpha virt. eigenvalues -- 23.36700 23.43244 23.61460 23.89114 23.92290 Alpha virt. eigenvalues -- 44.51656 44.62766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.837599 -0.066634 -0.036747 0.003518 -0.011094 0.053875 2 C -0.066634 5.611823 -0.036441 -0.038098 0.022294 0.126726 3 C -0.036747 -0.036441 6.813930 0.330264 0.336114 -0.323853 4 H 0.003518 -0.038098 0.330264 0.432041 -0.000389 -0.115322 5 H -0.011094 0.022294 0.336114 -0.000389 0.352535 0.020426 6 C 0.053875 0.126726 -0.323853 -0.115322 0.020426 5.917374 7 O -0.004154 0.001831 -0.038360 0.023483 -0.006689 -0.170172 8 H -0.071562 0.018869 0.003791 0.025550 -0.004531 -0.046713 9 C 0.003088 -0.009961 0.027565 -0.025143 -0.012914 -0.178909 10 H 0.000082 0.000951 -0.017641 0.000883 -0.009530 -0.044201 11 H -0.000179 0.004807 -0.020117 -0.010810 0.003195 -0.026472 12 H 0.000125 -0.001667 0.007105 0.000942 -0.000493 -0.042498 13 C 0.038528 -0.397405 -0.180897 0.011341 -0.069031 -0.033322 14 H 0.000121 -0.036936 0.000733 -0.003395 0.002796 -0.005764 15 H -0.005612 -0.024016 -0.013297 -0.005259 -0.002952 -0.000039 16 H -0.026054 -0.018383 0.002227 -0.001160 0.002266 -0.001564 17 H -0.003441 -0.011614 -0.053644 -0.002411 0.005626 0.360361 7 8 9 10 11 12 1 O -0.004154 -0.071562 0.003088 0.000082 -0.000179 0.000125 2 C 0.001831 0.018869 -0.009961 0.000951 0.004807 -0.001667 3 C -0.038360 0.003791 0.027565 -0.017641 -0.020117 0.007105 4 H 0.023483 0.025550 -0.025143 0.000883 -0.010810 0.000942 5 H -0.006689 -0.004531 -0.012914 -0.009530 0.003195 -0.000493 6 C -0.170172 -0.046713 -0.178909 -0.044201 -0.026472 -0.042498 7 O 8.759496 0.173821 0.039551 -0.005896 -0.003304 -0.009895 8 H 0.173821 0.539996 -0.022306 -0.001229 -0.000864 0.002978 9 C 0.039551 -0.022306 6.336643 0.407129 0.408936 0.408565 10 H -0.005896 -0.001229 0.407129 0.317185 0.022103 0.023257 11 H -0.003304 -0.000864 0.408936 0.022103 0.310594 0.021350 12 H -0.009895 0.002978 0.408565 0.023257 0.021350 0.300575 13 C -0.001841 0.014247 -0.004471 0.000789 -0.000334 0.000045 14 H -0.000192 -0.000270 -0.000416 -0.000006 0.000179 -0.000035 15 H 0.000033 -0.000760 0.000138 0.000005 0.000041 0.000011 16 H -0.000005 0.000444 -0.000091 0.000007 0.000010 -0.000007 17 H -0.108343 0.025933 -0.038554 -0.001895 -0.005999 -0.003940 13 14 15 16 17 1 O 0.038528 0.000121 -0.005612 -0.026054 -0.003441 2 C -0.397405 -0.036936 -0.024016 -0.018383 -0.011614 3 C -0.180897 0.000733 -0.013297 0.002227 -0.053644 4 H 0.011341 -0.003395 -0.005259 -0.001160 -0.002411 5 H -0.069031 0.002796 -0.002952 0.002266 0.005626 6 C -0.033322 -0.005764 -0.000039 -0.001564 0.360361 7 O -0.001841 -0.000192 0.000033 -0.000005 -0.108343 8 H 0.014247 -0.000270 -0.000760 0.000444 0.025933 9 C -0.004471 -0.000416 0.000138 -0.000091 -0.038554 10 H 0.000789 -0.000006 0.000005 0.000007 -0.001895 11 H -0.000334 0.000179 0.000041 0.000010 -0.005999 12 H 0.000045 -0.000035 0.000011 -0.000007 -0.003940 13 C 6.549329 0.392764 0.395821 0.382908 0.000836 14 H 0.392764 0.338391 0.011948 0.021269 -0.000395 15 H 0.395821 0.011948 0.323708 0.017812 0.000321 16 H 0.382908 0.021269 0.017812 0.321517 0.000810 17 H 0.000836 -0.000395 0.000321 0.000810 0.467249 Mulliken charges: 1 1 O -0.711461 2 C 0.853855 3 C -0.800733 4 H 0.373965 5 H 0.372372 6 C 0.510065 7 O -0.649365 8 H 0.342605 9 C -1.338848 10 H 0.308009 11 H 0.296863 12 H 0.293582 13 C -1.099307 14 H 0.279209 15 H 0.302099 16 H 0.297993 17 H 0.369099 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.711461 2 C 0.853855 3 C -0.054397 6 C 0.879164 7 O -0.306760 9 C -0.440394 13 C -0.220006 Electronic spatial extent (au): = 960.2135 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5535 Y= -4.7481 Z= 0.8616 Tot= 5.0696 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.6458 YY= -50.0227 ZZ= -42.6530 XY= -0.9460 XZ= -0.2966 YZ= 1.2728 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1281 YY= -4.2489 ZZ= 3.1208 XY= -0.9460 XZ= -0.2966 YZ= 1.2728 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2024 YYY= -53.9908 ZZZ= 7.5418 XYY= -1.7609 XXY= -31.3408 XXZ= 6.8220 XZZ= -2.0815 YZZ= -15.7740 YYZ= 4.6383 XYZ= -0.5188 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -830.2797 YYYY= -306.1845 ZZZZ= -90.8370 XXXY= -0.2269 XXXZ= -10.9905 YYYX= 7.7013 YYYZ= 14.1376 ZZZX= -8.8900 ZZZY= 15.4554 XXYY= -222.6433 XXZZ= -156.9718 YYZZ= -67.3846 XXYZ= 11.7145 YYXZ= -5.6455 ZZXY= 1.9199 N-N= 3.176592595749D+02 E-N=-1.445856368923D+03 KE= 3.453264053057D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.119 0.521 85.897 1.295 -2.160 72.982 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000051005 -0.000127065 0.000288729 2 6 0.000030208 0.000091660 0.000118798 3 6 -0.000009611 0.000008147 0.000095803 4 1 0.000076147 -0.000093768 0.000123175 5 1 -0.000009861 0.000021052 0.000174146 6 6 -0.000037449 0.000033985 -0.000008447 7 8 0.000042584 -0.000006381 -0.000109651 8 1 -0.000082181 0.000004589 -0.000011156 9 6 -0.000037049 0.000005288 -0.000039342 10 1 0.000032243 -0.000056280 -0.000024610 11 1 -0.000041157 0.000042321 0.000021171 12 1 -0.000044479 0.000019020 -0.000117023 13 6 0.000020222 -0.000013929 -0.000086433 14 1 0.000178228 -0.000084303 -0.000125055 15 1 -0.000018194 0.000065446 -0.000140746 16 1 0.000062974 -0.000022525 -0.000126464 17 1 -0.000111620 0.000112742 -0.000032894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288729 RMS 0.000086361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 40 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09987 NET REACTION COORDINATE UP TO THIS POINT = 6.08693 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.526469 1.575538 -0.224652 2 6 0 1.411698 0.369288 -0.133764 3 6 0 0.096234 -0.306467 -0.454403 4 1 0 -0.052640 -0.257304 -1.537502 5 1 0 0.131252 -1.356495 -0.166306 6 6 0 -1.081494 0.394148 0.230698 7 8 0 -1.256289 1.706109 -0.278356 8 1 0 -0.382140 2.117641 -0.307554 9 6 0 -2.375641 -0.360883 0.015347 10 1 0 -2.589658 -0.437553 -1.051369 11 1 0 -2.310879 -1.364022 0.435181 12 1 0 -3.197893 0.166059 0.497624 13 6 0 2.542956 -0.499287 0.326949 14 1 0 2.249379 -0.979992 1.263130 15 1 0 2.714273 -1.297896 -0.396312 16 1 0 3.446103 0.084875 0.474570 17 1 0 -0.871730 0.446242 1.306720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215102 0.000000 3 C 2.374931 1.513241 0.000000 4 H 2.752539 2.123060 1.094388 0.000000 5 H 3.247592 2.149168 1.089397 1.766979 0.000000 6 C 2.899051 2.519812 1.532080 2.146966 2.166360 7 O 2.786338 2.987666 2.431208 2.624731 3.364130 8 H 1.985834 2.510935 2.475219 2.694756 3.514704 9 C 4.362773 3.859964 2.516703 2.796141 2.703471 10 H 4.656017 4.183758 2.754554 2.589454 3.005186 11 H 4.878692 4.145556 2.775604 3.196239 2.515124 12 H 4.982762 4.657068 3.461345 3.770092 3.720509 13 C 2.375375 1.498808 2.575682 3.204973 2.606611 14 H 3.044146 2.115084 2.835416 3.696635 2.582925 15 H 3.113995 2.131932 2.800077 3.168746 2.593902 16 H 2.529028 2.142374 3.498251 4.050522 3.671036 17 H 3.061334 2.700918 2.145944 3.042283 2.534884 6 7 8 9 10 6 C 0.000000 7 O 1.418073 0.000000 8 H 1.936296 0.966617 0.000000 9 C 1.513693 2.368895 3.197092 0.000000 10 H 2.147087 2.640209 3.457660 1.090671 0.000000 11 H 2.155078 3.323702 4.048910 1.089377 1.773666 12 H 2.145325 2.596868 3.519297 1.089200 1.770219 13 C 3.734184 4.434459 3.975813 4.930401 5.314819 14 H 3.748185 4.677716 4.357439 4.830225 5.391421 15 H 4.202856 4.980293 4.611024 5.191789 5.413037 16 H 4.544695 5.030685 4.404464 5.856816 6.247546 17 H 1.097514 2.060974 2.374690 2.140291 3.048434 11 12 13 14 15 11 H 0.000000 12 H 1.769700 0.000000 13 C 4.931450 5.781796 0.000000 14 H 4.650692 5.618915 1.092566 0.000000 15 H 5.093908 6.155972 1.090977 1.752409 0.000000 16 H 5.936640 6.644533 1.085685 1.785474 1.790549 17 H 2.471394 2.478745 3.676147 3.431816 4.336098 16 17 16 H 0.000000 17 H 4.412113 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0238474 1.6538706 1.3251873 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.6111226632 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.526469 1.575538 -0.224652 2 C 2 1.9255 1.100 1.411698 0.369288 -0.133764 3 C 3 1.9255 1.100 0.096234 -0.306467 -0.454403 4 H 4 1.4430 1.100 -0.052640 -0.257304 -1.537502 5 H 5 1.4430 1.100 0.131252 -1.356495 -0.166306 6 C 6 1.9255 1.100 -1.081494 0.394148 0.230698 7 O 7 1.7500 1.100 -1.256289 1.706109 -0.278356 8 H 8 1.4430 1.100 -0.382140 2.117641 -0.307554 9 C 9 1.9255 1.100 -2.375641 -0.360883 0.015347 10 H 10 1.4430 1.100 -2.589658 -0.437553 -1.051369 11 H 11 1.4430 1.100 -2.310879 -1.364022 0.435181 12 H 12 1.4430 1.100 -3.197893 0.166059 0.497624 13 C 13 1.9255 1.100 2.542956 -0.499287 0.326949 14 H 14 1.4430 1.100 2.249379 -0.979992 1.263130 15 H 15 1.4430 1.100 2.714273 -1.297896 -0.396312 16 H 16 1.4430 1.100 3.446103 0.084875 0.474570 17 H 17 1.4430 1.100 -0.871730 0.446242 1.306720 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.95D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001862 0.000303 0.002960 Rot= 0.999999 -0.001058 0.001060 -0.000157 Ang= -0.17 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5290752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1323. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1210 639. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1323. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1030 1003. Error on total polarization charges = 0.01161 SCF Done: E(RM062X) = -346.998622866 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.94983342D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63523 -19.61941 -10.64453 -10.59588 -10.54594 Alpha occ. eigenvalues -- -10.54267 -10.52560 -1.18849 -1.14361 -0.89826 Alpha occ. eigenvalues -- -0.85145 -0.79985 -0.68499 -0.63247 -0.59955 Alpha occ. eigenvalues -- -0.55780 -0.55525 -0.52770 -0.50352 -0.48799 Alpha occ. eigenvalues -- -0.46152 -0.45639 -0.44983 -0.43858 -0.42681 Alpha occ. eigenvalues -- -0.40855 -0.35054 -0.33384 Alpha virt. eigenvalues -- 0.00695 0.01404 0.03176 0.03486 0.04044 Alpha virt. eigenvalues -- 0.05768 0.06097 0.07055 0.07718 0.08224 Alpha virt. eigenvalues -- 0.09253 0.10005 0.10935 0.12096 0.12738 Alpha virt. eigenvalues -- 0.13674 0.14032 0.14769 0.15914 0.16207 Alpha virt. eigenvalues -- 0.17286 0.17779 0.19319 0.19559 0.20722 Alpha virt. eigenvalues -- 0.21126 0.21726 0.22398 0.23325 0.23849 Alpha virt. eigenvalues -- 0.24667 0.24822 0.25799 0.26141 0.26796 Alpha virt. eigenvalues -- 0.27116 0.27301 0.28058 0.28342 0.29011 Alpha virt. eigenvalues -- 0.29757 0.30394 0.30669 0.31137 0.31234 Alpha virt. eigenvalues -- 0.31699 0.32210 0.32507 0.32838 0.34097 Alpha virt. eigenvalues -- 0.34542 0.34994 0.35826 0.36772 0.37266 Alpha virt. eigenvalues -- 0.37753 0.38226 0.38708 0.39481 0.39970 Alpha virt. eigenvalues -- 0.40820 0.41615 0.42356 0.42881 0.43035 Alpha virt. eigenvalues -- 0.43117 0.43796 0.44571 0.45562 0.46216 Alpha virt. eigenvalues -- 0.46629 0.47077 0.47956 0.48551 0.49174 Alpha virt. eigenvalues -- 0.49755 0.50292 0.51014 0.51093 0.52576 Alpha virt. eigenvalues -- 0.54065 0.54725 0.55875 0.56525 0.57007 Alpha virt. eigenvalues -- 0.58673 0.59063 0.59496 0.60524 0.61878 Alpha virt. eigenvalues -- 0.62586 0.63034 0.63361 0.65176 0.65312 Alpha virt. eigenvalues -- 0.67376 0.67849 0.68947 0.69084 0.70189 Alpha virt. eigenvalues -- 0.70822 0.71310 0.72327 0.72359 0.73656 Alpha virt. eigenvalues -- 0.73767 0.74591 0.75255 0.75781 0.76234 Alpha virt. eigenvalues -- 0.76581 0.77159 0.78046 0.79302 0.80393 Alpha virt. eigenvalues -- 0.81692 0.82036 0.83527 0.84081 0.86903 Alpha virt. eigenvalues -- 0.88440 0.89158 0.90279 0.91495 0.92668 Alpha virt. eigenvalues -- 0.95266 0.96524 0.97004 0.98391 0.99453 Alpha virt. eigenvalues -- 1.01528 1.02451 1.03661 1.05392 1.07474 Alpha virt. eigenvalues -- 1.08774 1.10033 1.11372 1.13226 1.14215 Alpha virt. eigenvalues -- 1.15495 1.17322 1.18531 1.20827 1.21930 Alpha virt. eigenvalues -- 1.23831 1.24153 1.24615 1.26063 1.26976 Alpha virt. eigenvalues -- 1.28196 1.29423 1.30896 1.31826 1.32691 Alpha virt. eigenvalues -- 1.34950 1.36559 1.37664 1.37924 1.38834 Alpha virt. eigenvalues -- 1.40549 1.41604 1.44655 1.46154 1.46776 Alpha virt. eigenvalues -- 1.47978 1.48673 1.52407 1.53276 1.55867 Alpha virt. eigenvalues -- 1.55924 1.58485 1.60757 1.61619 1.64831 Alpha virt. eigenvalues -- 1.65094 1.67263 1.67419 1.67504 1.68962 Alpha virt. eigenvalues -- 1.69743 1.70438 1.72203 1.75386 1.76682 Alpha virt. eigenvalues -- 1.77590 1.78822 1.84585 1.88136 1.89069 Alpha virt. eigenvalues -- 1.91654 1.93571 1.95391 1.95937 2.00418 Alpha virt. eigenvalues -- 2.04181 2.05338 2.09446 2.12416 2.14295 Alpha virt. eigenvalues -- 2.14864 2.17954 2.20316 2.22306 2.23707 Alpha virt. eigenvalues -- 2.28287 2.32204 2.32698 2.34693 2.38106 Alpha virt. eigenvalues -- 2.43317 2.45299 2.49839 2.56515 2.59421 Alpha virt. eigenvalues -- 2.61979 2.65636 2.69482 2.72205 2.72895 Alpha virt. eigenvalues -- 2.75032 2.75780 2.80095 2.81724 2.82358 Alpha virt. eigenvalues -- 2.85054 2.87849 2.88749 2.90225 2.90932 Alpha virt. eigenvalues -- 2.94188 2.94876 2.95486 2.97102 2.98222 Alpha virt. eigenvalues -- 3.00448 3.03993 3.05040 3.05372 3.07177 Alpha virt. eigenvalues -- 3.08722 3.09621 3.11207 3.12135 3.12963 Alpha virt. eigenvalues -- 3.14040 3.16378 3.18776 3.19700 3.20973 Alpha virt. eigenvalues -- 3.23485 3.23727 3.25981 3.27671 3.28656 Alpha virt. eigenvalues -- 3.29628 3.30406 3.33688 3.34777 3.35443 Alpha virt. eigenvalues -- 3.38823 3.39382 3.40700 3.42748 3.42849 Alpha virt. eigenvalues -- 3.44708 3.47205 3.47944 3.48988 3.50760 Alpha virt. eigenvalues -- 3.52747 3.53549 3.54794 3.55163 3.57381 Alpha virt. eigenvalues -- 3.57711 3.60867 3.61088 3.63053 3.64202 Alpha virt. eigenvalues -- 3.65192 3.68505 3.69236 3.72890 3.74646 Alpha virt. eigenvalues -- 3.76233 3.79301 3.82371 3.84995 3.87289 Alpha virt. eigenvalues -- 3.87903 3.90276 3.91346 3.93761 3.95196 Alpha virt. eigenvalues -- 3.96982 3.98606 3.98895 4.00939 4.01990 Alpha virt. eigenvalues -- 4.04207 4.04737 4.06418 4.08186 4.08869 Alpha virt. eigenvalues -- 4.10431 4.10751 4.12105 4.14200 4.15194 Alpha virt. eigenvalues -- 4.15243 4.17044 4.19733 4.20252 4.22730 Alpha virt. eigenvalues -- 4.25304 4.26000 4.27773 4.30294 4.31612 Alpha virt. eigenvalues -- 4.35118 4.35526 4.37635 4.40799 4.43201 Alpha virt. eigenvalues -- 4.43885 4.48746 4.49917 4.51418 4.55906 Alpha virt. eigenvalues -- 4.59804 4.61255 4.63473 4.68375 4.68979 Alpha virt. eigenvalues -- 4.69642 4.72017 4.76546 4.77105 4.78017 Alpha virt. eigenvalues -- 4.80618 4.83342 4.84965 4.87022 4.88427 Alpha virt. eigenvalues -- 4.92425 5.00658 5.04083 5.04731 5.06951 Alpha virt. eigenvalues -- 5.08222 5.12254 5.12924 5.16704 5.19449 Alpha virt. eigenvalues -- 5.22765 5.24517 5.25330 5.26415 5.30352 Alpha virt. eigenvalues -- 5.31863 5.32936 5.35187 5.36081 5.36686 Alpha virt. eigenvalues -- 5.40881 5.42322 5.44163 5.48686 5.50799 Alpha virt. eigenvalues -- 5.55202 5.58893 5.60379 5.61796 5.66063 Alpha virt. eigenvalues -- 5.66842 5.67648 5.71115 5.72711 5.73418 Alpha virt. eigenvalues -- 5.79404 5.84794 5.99935 6.17695 6.20299 Alpha virt. eigenvalues -- 6.42116 6.52192 6.56826 6.58763 6.66374 Alpha virt. eigenvalues -- 6.73459 6.82624 6.88602 6.93018 6.97449 Alpha virt. eigenvalues -- 7.14696 7.23820 7.28024 7.44478 7.63886 Alpha virt. eigenvalues -- 23.36666 23.43244 23.61346 23.89116 23.92274 Alpha virt. eigenvalues -- 44.51659 44.62803 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.840608 -0.065204 -0.035496 0.003801 -0.011002 0.052654 2 C -0.065204 5.601542 -0.025262 -0.037461 0.021955 0.123039 3 C -0.035496 -0.025262 6.801736 0.330461 0.333474 -0.322488 4 H 0.003801 -0.037461 0.330461 0.435570 -0.000039 -0.119591 5 H -0.011002 0.021955 0.333474 -0.000039 0.350432 0.021176 6 C 0.052654 0.123039 -0.322488 -0.119591 0.021176 5.927256 7 O -0.004540 0.000816 -0.035349 0.024239 -0.006817 -0.172738 8 H -0.073246 0.018495 0.004449 0.025529 -0.004492 -0.047058 9 C 0.003010 -0.009035 0.026153 -0.023701 -0.013006 -0.182275 10 H 0.000045 0.001126 -0.018019 0.000652 -0.009534 -0.044220 11 H -0.000151 0.004619 -0.019546 -0.010644 0.003360 -0.026827 12 H 0.000117 -0.001651 0.007127 0.000982 -0.000491 -0.042817 13 C 0.035482 -0.398401 -0.179867 0.010235 -0.067252 -0.032114 14 H -0.000224 -0.035494 0.000179 -0.003411 0.002919 -0.005404 15 H -0.005313 -0.024653 -0.013296 -0.005335 -0.002929 0.000055 16 H -0.025229 -0.020492 0.001900 -0.001266 0.002271 -0.001554 17 H -0.002966 -0.012733 -0.053440 -0.002989 0.006284 0.360348 7 8 9 10 11 12 1 O -0.004540 -0.073246 0.003010 0.000045 -0.000151 0.000117 2 C 0.000816 0.018495 -0.009035 0.001126 0.004619 -0.001651 3 C -0.035349 0.004449 0.026153 -0.018019 -0.019546 0.007127 4 H 0.024239 0.025529 -0.023701 0.000652 -0.010644 0.000982 5 H -0.006817 -0.004492 -0.013006 -0.009534 0.003360 -0.000491 6 C -0.172738 -0.047058 -0.182275 -0.044220 -0.026827 -0.042817 7 O 8.759213 0.174846 0.039613 -0.005998 -0.003242 -0.009991 8 H 0.174846 0.539924 -0.022215 -0.001161 -0.000888 0.002977 9 C 0.039613 -0.022215 6.340088 0.407101 0.408959 0.408868 10 H -0.005998 -0.001161 0.407101 0.317255 0.022061 0.023117 11 H -0.003242 -0.000888 0.408959 0.022061 0.310035 0.021558 12 H -0.009991 0.002977 0.408868 0.023117 0.021558 0.300560 13 C -0.001780 0.014395 -0.004459 0.000788 -0.000318 0.000033 14 H -0.000191 -0.000255 -0.000414 -0.000008 0.000171 -0.000033 15 H 0.000018 -0.000753 0.000149 0.000004 0.000041 0.000011 16 H 0.000004 0.000456 -0.000093 0.000007 0.000011 -0.000007 17 H -0.108379 0.025662 -0.038005 -0.001901 -0.006026 -0.003945 13 14 15 16 17 1 O 0.035482 -0.000224 -0.005313 -0.025229 -0.002966 2 C -0.398401 -0.035494 -0.024653 -0.020492 -0.012733 3 C -0.179867 0.000179 -0.013296 0.001900 -0.053440 4 H 0.010235 -0.003411 -0.005335 -0.001266 -0.002989 5 H -0.067252 0.002919 -0.002929 0.002271 0.006284 6 C -0.032114 -0.005404 0.000055 -0.001554 0.360348 7 O -0.001780 -0.000191 0.000018 0.000004 -0.108379 8 H 0.014395 -0.000255 -0.000753 0.000456 0.025662 9 C -0.004459 -0.000414 0.000149 -0.000093 -0.038005 10 H 0.000788 -0.000008 0.000004 0.000007 -0.001901 11 H -0.000318 0.000171 0.000041 0.000011 -0.006026 12 H 0.000033 -0.000033 0.000011 -0.000007 -0.003945 13 C 6.553649 0.392166 0.396001 0.384797 0.000506 14 H 0.392166 0.337783 0.012015 0.021191 -0.000374 15 H 0.396001 0.012015 0.323253 0.017749 0.000330 16 H 0.384797 0.021191 0.017749 0.321683 0.000827 17 H 0.000506 -0.000374 0.000330 0.000827 0.467654 Mulliken charges: 1 1 O -0.712347 2 C 0.858795 3 C -0.802715 4 H 0.372969 5 H 0.373693 6 C 0.512557 7 O -0.649724 8 H 0.343335 9 C -1.340737 10 H 0.308687 11 H 0.296828 12 H 0.293586 13 C -1.103858 14 H 0.279384 15 H 0.302654 16 H 0.297747 17 H 0.369148 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.712347 2 C 0.858795 3 C -0.056054 6 C 0.881705 7 O -0.306389 9 C -0.441637 13 C -0.224073 Electronic spatial extent (au): = 961.1393 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5696 Y= -4.7469 Z= 0.8471 Tot= 5.0710 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.6160 YY= -50.0169 ZZ= -42.6527 XY= -0.9392 XZ= -0.4110 YZ= 1.2369 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1459 YY= -4.2551 ZZ= 3.1092 XY= -0.9392 XZ= -0.4110 YZ= 1.2369 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0621 YYY= -53.9879 ZZZ= 7.2447 XYY= -1.7234 XXY= -31.3237 XXZ= 6.6408 XZZ= -1.9575 YZZ= -15.7991 YYZ= 4.4946 XYZ= -0.7492 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -831.8898 YYYY= -306.5990 ZZZZ= -89.9395 XXXY= 0.3921 XXXZ= -12.1703 YYYX= 8.1558 YYYZ= 13.5337 ZZZX= -9.8237 ZZZY= 15.0549 XXYY= -223.0490 XXZZ= -157.1312 YYZZ= -67.1803 XXYZ= 11.3708 YYXZ= -6.2982 ZZXY= 2.1354 N-N= 3.176111226632D+02 E-N=-1.445763117259D+03 KE= 3.453252572157D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.071 0.491 85.944 1.332 -2.007 72.961 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000052955 -0.000271927 0.000317934 2 6 0.000060700 0.000177351 0.000126641 3 6 -0.000019981 0.000019388 0.000088218 4 1 0.000084259 -0.000101572 0.000159878 5 1 -0.000014597 0.000034585 0.000183341 6 6 -0.000031413 0.000038661 -0.000003369 7 8 0.000106325 -0.000016858 -0.000103677 8 1 -0.000127017 -0.000006506 -0.000013680 9 6 -0.000046926 0.000002543 -0.000046850 10 1 0.000037879 -0.000056210 -0.000009672 11 1 -0.000046620 0.000055509 0.000015356 12 1 -0.000034774 0.000011753 -0.000130215 13 6 -0.000015742 -0.000007283 -0.000096060 14 1 0.000196436 -0.000066312 -0.000173160 15 1 -0.000033407 0.000092837 -0.000118902 16 1 0.000057156 -0.000023083 -0.000136623 17 1 -0.000119325 0.000117126 -0.000059159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317934 RMS 0.000103841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 40 Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 6.18688 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.522154 1.577048 -0.199967 2 6 0 1.411211 0.369524 -0.122782 3 6 0 0.096309 -0.307110 -0.444135 4 1 0 -0.046065 -0.265924 -1.528623 5 1 0 0.130442 -1.355521 -0.149850 6 6 0 -1.085440 0.397050 0.229467 7 8 0 -1.258203 1.705703 -0.288961 8 1 0 -0.384782 2.119304 -0.308434 9 6 0 -2.377989 -0.360051 0.011897 10 1 0 -2.586874 -0.442527 -1.055405 11 1 0 -2.314492 -1.360970 0.437204 12 1 0 -3.202976 0.168684 0.487483 13 6 0 2.548247 -0.501207 0.319466 14 1 0 2.264770 -0.988893 1.255141 15 1 0 2.713206 -1.294372 -0.411176 16 1 0 3.452098 0.083018 0.462459 17 1 0 -0.881615 0.456244 1.306216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215065 0.000000 3 C 2.375437 1.513297 0.000000 4 H 2.760650 2.122224 1.094568 0.000000 5 H 3.246434 2.148693 1.089465 1.766179 0.000000 6 C 2.894193 2.521528 1.531702 2.147257 2.166508 7 O 2.784755 2.989777 2.431090 2.625520 3.364339 8 H 1.985500 2.514317 2.477367 2.700538 3.516392 9 C 4.359857 3.861146 2.516529 2.796413 2.703581 10 H 4.657743 4.184961 2.755261 2.590527 3.006227 11 H 4.874197 4.145969 2.774769 3.195209 2.514432 12 H 4.978246 4.658700 3.461152 3.770895 3.720359 13 C 2.375252 1.498868 2.575415 3.193939 2.606893 14 H 3.041854 2.114836 2.838062 3.689443 2.581429 15 H 3.115809 2.132348 2.797127 3.149598 2.596670 16 H 2.528956 2.142385 3.497918 4.040212 3.671201 17 H 3.050065 2.703074 2.145407 3.042364 2.535129 6 7 8 9 10 6 C 0.000000 7 O 1.418163 0.000000 8 H 1.935566 0.966597 0.000000 9 C 1.513678 2.368918 3.197293 0.000000 10 H 2.147113 2.639639 3.459791 1.090674 0.000000 11 H 2.155078 3.323785 4.048712 1.089384 1.773588 12 H 2.145387 2.597582 3.518611 1.089195 1.770216 13 C 3.744148 4.441813 3.982963 4.937846 5.316313 14 H 3.767858 4.696429 4.373303 4.847300 5.401444 15 H 4.207260 4.978702 4.610994 5.193477 5.406618 16 H 4.554355 5.038321 4.411619 5.864233 6.248943 17 H 1.097468 2.060960 2.370592 2.140265 3.048434 11 12 13 14 15 11 H 0.000000 12 H 1.769682 0.000000 13 C 4.939563 5.792543 0.000000 14 H 4.666595 5.641413 1.092558 0.000000 15 H 5.099209 6.160303 1.090944 1.752434 0.000000 16 H 5.944687 6.655672 1.085685 1.785241 1.790643 17 H 2.471960 2.478252 3.695178 3.462769 4.351646 16 17 16 H 0.000000 17 H 4.430834 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0366968 1.6516478 1.3229299 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.5738143116 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.522154 1.577048 -0.199967 2 C 2 1.9255 1.100 1.411211 0.369524 -0.122782 3 C 3 1.9255 1.100 0.096309 -0.307110 -0.444135 4 H 4 1.4430 1.100 -0.046065 -0.265924 -1.528623 5 H 5 1.4430 1.100 0.130442 -1.355521 -0.149850 6 C 6 1.9255 1.100 -1.085440 0.397050 0.229467 7 O 7 1.7500 1.100 -1.258203 1.705703 -0.288961 8 H 8 1.4430 1.100 -0.384782 2.119304 -0.308434 9 C 9 1.9255 1.100 -2.377989 -0.360051 0.011897 10 H 10 1.4430 1.100 -2.586874 -0.442527 -1.055405 11 H 11 1.4430 1.100 -2.314492 -1.360970 0.437204 12 H 12 1.4430 1.100 -3.202976 0.168684 0.487483 13 C 13 1.9255 1.100 2.548247 -0.501207 0.319466 14 H 14 1.4430 1.100 2.264770 -0.988893 1.255141 15 H 15 1.4430 1.100 2.713206 -1.294372 -0.411176 16 H 16 1.4430 1.100 3.452098 0.083018 0.462459 17 H 17 1.4430 1.100 -0.881615 0.456244 1.306216 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.92D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001772 0.000196 0.003000 Rot= 0.999999 -0.001069 0.001058 -0.000136 Ang= -0.17 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5266875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1325. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 792 472. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1325. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1322 912. Error on total polarization charges = 0.01160 SCF Done: E(RM062X) = -346.998685019 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.96274318D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63524 -19.61927 -10.64455 -10.59565 -10.54595 Alpha occ. eigenvalues -- -10.54264 -10.52553 -1.18850 -1.14347 -0.89821 Alpha occ. eigenvalues -- -0.85147 -0.79979 -0.68489 -0.63242 -0.59951 Alpha occ. eigenvalues -- -0.55778 -0.55514 -0.52775 -0.50349 -0.48785 Alpha occ. eigenvalues -- -0.46157 -0.45639 -0.44973 -0.43844 -0.42684 Alpha occ. eigenvalues -- -0.40853 -0.35046 -0.33382 Alpha virt. eigenvalues -- 0.00702 0.01408 0.03172 0.03478 0.04064 Alpha virt. eigenvalues -- 0.05758 0.06085 0.07051 0.07744 0.08221 Alpha virt. eigenvalues -- 0.09249 0.09994 0.10943 0.12081 0.12772 Alpha virt. eigenvalues -- 0.13663 0.14021 0.14790 0.15867 0.16279 Alpha virt. eigenvalues -- 0.17261 0.17766 0.19362 0.19513 0.20773 Alpha virt. eigenvalues -- 0.21142 0.21718 0.22434 0.23293 0.23822 Alpha virt. eigenvalues -- 0.24646 0.24810 0.25776 0.26117 0.26795 Alpha virt. eigenvalues -- 0.27116 0.27295 0.28078 0.28387 0.28989 Alpha virt. eigenvalues -- 0.29785 0.30351 0.30684 0.31175 0.31258 Alpha virt. eigenvalues -- 0.31667 0.32185 0.32495 0.32819 0.34135 Alpha virt. eigenvalues -- 0.34569 0.34998 0.35811 0.36749 0.37194 Alpha virt. eigenvalues -- 0.37765 0.38204 0.38703 0.39464 0.39962 Alpha virt. eigenvalues -- 0.40850 0.41574 0.42386 0.42893 0.43048 Alpha virt. eigenvalues -- 0.43086 0.43772 0.44606 0.45617 0.46164 Alpha virt. eigenvalues -- 0.46624 0.47127 0.47974 0.48539 0.49178 Alpha virt. eigenvalues -- 0.49770 0.50281 0.51017 0.51097 0.52537 Alpha virt. eigenvalues -- 0.54070 0.54733 0.55932 0.56552 0.56953 Alpha virt. eigenvalues -- 0.58645 0.59002 0.59514 0.60455 0.61856 Alpha virt. eigenvalues -- 0.62629 0.63041 0.63450 0.65203 0.65305 Alpha virt. eigenvalues -- 0.67365 0.67883 0.68939 0.69123 0.70171 Alpha virt. eigenvalues -- 0.70872 0.71332 0.72337 0.72416 0.73676 Alpha virt. eigenvalues -- 0.73808 0.74553 0.75229 0.75715 0.76278 Alpha virt. eigenvalues -- 0.76549 0.77214 0.77988 0.79328 0.80452 Alpha virt. eigenvalues -- 0.81685 0.81998 0.83621 0.84066 0.87000 Alpha virt. eigenvalues -- 0.88468 0.89104 0.90206 0.91501 0.92597 Alpha virt. eigenvalues -- 0.95202 0.96437 0.97090 0.98214 0.99476 Alpha virt. eigenvalues -- 1.01565 1.02523 1.03755 1.05430 1.07563 Alpha virt. eigenvalues -- 1.08732 1.10174 1.11351 1.13074 1.14200 Alpha virt. eigenvalues -- 1.15487 1.17344 1.18545 1.20822 1.21872 Alpha virt. eigenvalues -- 1.23744 1.24119 1.24768 1.26008 1.26965 Alpha virt. eigenvalues -- 1.28206 1.29313 1.30902 1.31828 1.32566 Alpha virt. eigenvalues -- 1.34914 1.36531 1.37673 1.38069 1.38765 Alpha virt. eigenvalues -- 1.40494 1.41618 1.44691 1.46255 1.46805 Alpha virt. eigenvalues -- 1.47957 1.48721 1.52418 1.53423 1.55819 Alpha virt. eigenvalues -- 1.55853 1.58443 1.60887 1.61554 1.64849 Alpha virt. eigenvalues -- 1.65175 1.67308 1.67351 1.67535 1.68995 Alpha virt. eigenvalues -- 1.69719 1.70498 1.72256 1.75323 1.76726 Alpha virt. eigenvalues -- 1.77590 1.78829 1.84542 1.88187 1.88988 Alpha virt. eigenvalues -- 1.91667 1.93594 1.95427 1.95960 2.00235 Alpha virt. eigenvalues -- 2.04243 2.05408 2.09371 2.12344 2.14244 Alpha virt. eigenvalues -- 2.14940 2.17963 2.20149 2.22244 2.23683 Alpha virt. eigenvalues -- 2.28132 2.32218 2.32868 2.34705 2.38285 Alpha virt. eigenvalues -- 2.43398 2.45346 2.49863 2.56485 2.59459 Alpha virt. eigenvalues -- 2.61951 2.65701 2.69570 2.72191 2.72713 Alpha virt. eigenvalues -- 2.75097 2.75813 2.80055 2.81879 2.82272 Alpha virt. eigenvalues -- 2.85044 2.87708 2.88747 2.90281 2.90921 Alpha virt. eigenvalues -- 2.94149 2.94840 2.95505 2.97225 2.98253 Alpha virt. eigenvalues -- 3.00413 3.04030 3.04992 3.05610 3.07071 Alpha virt. eigenvalues -- 3.08718 3.09553 3.11263 3.12060 3.12715 Alpha virt. eigenvalues -- 3.13983 3.16392 3.18825 3.19578 3.21008 Alpha virt. eigenvalues -- 3.23399 3.23713 3.26007 3.27827 3.28566 Alpha virt. eigenvalues -- 3.29575 3.30414 3.33538 3.34777 3.35368 Alpha virt. eigenvalues -- 3.38852 3.39444 3.40680 3.42834 3.42866 Alpha virt. eigenvalues -- 3.44697 3.47226 3.47938 3.48797 3.50852 Alpha virt. eigenvalues -- 3.52782 3.53534 3.54837 3.55204 3.57378 Alpha virt. eigenvalues -- 3.57704 3.60730 3.61017 3.63207 3.64233 Alpha virt. eigenvalues -- 3.65064 3.68405 3.69192 3.72820 3.74542 Alpha virt. eigenvalues -- 3.76222 3.79265 3.82280 3.85022 3.87210 Alpha virt. eigenvalues -- 3.87946 3.90402 3.91386 3.93955 3.95154 Alpha virt. eigenvalues -- 3.96968 3.98632 3.98757 4.01002 4.01998 Alpha virt. eigenvalues -- 4.04368 4.04600 4.06414 4.08342 4.08866 Alpha virt. eigenvalues -- 4.10480 4.10743 4.12112 4.14072 4.15195 Alpha virt. eigenvalues -- 4.15393 4.17009 4.19598 4.20329 4.22766 Alpha virt. eigenvalues -- 4.25317 4.26033 4.27886 4.30308 4.31622 Alpha virt. eigenvalues -- 4.35149 4.35597 4.37634 4.40765 4.43160 Alpha virt. eigenvalues -- 4.43851 4.48838 4.49969 4.51395 4.56074 Alpha virt. eigenvalues -- 4.59789 4.61264 4.63476 4.68413 4.68981 Alpha virt. eigenvalues -- 4.69612 4.71962 4.76738 4.77099 4.77976 Alpha virt. eigenvalues -- 4.80542 4.83372 4.85140 4.86911 4.88313 Alpha virt. eigenvalues -- 4.92472 5.00774 5.04091 5.04782 5.06839 Alpha virt. eigenvalues -- 5.08205 5.12303 5.12940 5.16720 5.19564 Alpha virt. eigenvalues -- 5.22873 5.24582 5.25276 5.26397 5.30307 Alpha virt. eigenvalues -- 5.31821 5.32859 5.35175 5.36117 5.36595 Alpha virt. eigenvalues -- 5.40919 5.42370 5.44255 5.48656 5.50754 Alpha virt. eigenvalues -- 5.55234 5.58918 5.60373 5.61732 5.66060 Alpha virt. eigenvalues -- 5.66781 5.67660 5.71195 5.72597 5.73468 Alpha virt. eigenvalues -- 5.79499 5.84924 5.99906 6.17584 6.20308 Alpha virt. eigenvalues -- 6.42122 6.52225 6.56674 6.58760 6.66344 Alpha virt. eigenvalues -- 6.73550 6.82783 6.88540 6.93068 6.97458 Alpha virt. eigenvalues -- 7.14731 7.23871 7.28025 7.44495 7.63875 Alpha virt. eigenvalues -- 23.36658 23.43285 23.61263 23.89158 23.92277 Alpha virt. eigenvalues -- 44.51673 44.62856 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.843543 -0.064214 -0.033881 0.004067 -0.010878 0.051313 2 C -0.064214 5.592268 -0.015043 -0.036622 0.021565 0.119335 3 C -0.033881 -0.015043 6.790775 0.330497 0.330659 -0.321149 4 H 0.004067 -0.036622 0.330497 0.438956 0.000205 -0.123619 5 H -0.010878 0.021565 0.330659 0.000205 0.348490 0.021923 6 C 0.051313 0.119335 -0.321149 -0.123619 0.021923 5.937385 7 O -0.004931 -0.000192 -0.032083 0.024926 -0.006943 -0.175595 8 H -0.074687 0.018122 0.005093 0.025489 -0.004444 -0.047283 9 C 0.002954 -0.008160 0.024796 -0.022304 -0.013032 -0.185711 10 H 0.000005 0.001311 -0.018426 0.000439 -0.009547 -0.044215 11 H -0.000124 0.004440 -0.018966 -0.010472 0.003530 -0.027211 12 H 0.000109 -0.001636 0.007145 0.001015 -0.000489 -0.043101 13 C 0.032240 -0.399589 -0.179053 0.009099 -0.065354 -0.030907 14 H -0.000596 -0.033979 -0.000367 -0.003422 0.003023 -0.005058 15 H -0.005020 -0.025282 -0.013253 -0.005416 -0.002877 0.000146 16 H -0.024341 -0.022700 0.001555 -0.001374 0.002267 -0.001539 17 H -0.002496 -0.013652 -0.053456 -0.003539 0.006883 0.360267 7 8 9 10 11 12 1 O -0.004931 -0.074687 0.002954 0.000005 -0.000124 0.000109 2 C -0.000192 0.018122 -0.008160 0.001311 0.004440 -0.001636 3 C -0.032083 0.005093 0.024796 -0.018426 -0.018966 0.007145 4 H 0.024926 0.025489 -0.022304 0.000439 -0.010472 0.001015 5 H -0.006943 -0.004444 -0.013032 -0.009547 0.003530 -0.000489 6 C -0.175595 -0.047283 -0.185711 -0.044215 -0.027211 -0.043101 7 O 8.758999 0.175879 0.039693 -0.006104 -0.003185 -0.010077 8 H 0.175879 0.539706 -0.022161 -0.001094 -0.000911 0.002983 9 C 0.039693 -0.022161 6.343691 0.407054 0.408955 0.409138 10 H -0.006104 -0.001094 0.407054 0.317323 0.022011 0.022978 11 H -0.003185 -0.000911 0.408955 0.022011 0.309500 0.021765 12 H -0.010077 0.002983 0.409138 0.022978 0.021765 0.300551 13 C -0.001717 0.014534 -0.004468 0.000789 -0.000302 0.000021 14 H -0.000186 -0.000246 -0.000412 -0.000010 0.000164 -0.000031 15 H 0.000003 -0.000746 0.000161 0.000004 0.000040 0.000011 16 H 0.000013 0.000467 -0.000095 0.000007 0.000011 -0.000007 17 H -0.108436 0.025439 -0.037455 -0.001909 -0.006039 -0.003964 13 14 15 16 17 1 O 0.032240 -0.000596 -0.005020 -0.024341 -0.002496 2 C -0.399589 -0.033979 -0.025282 -0.022700 -0.013652 3 C -0.179053 -0.000367 -0.013253 0.001555 -0.053456 4 H 0.009099 -0.003422 -0.005416 -0.001374 -0.003539 5 H -0.065354 0.003023 -0.002877 0.002267 0.006883 6 C -0.030907 -0.005058 0.000146 -0.001539 0.360267 7 O -0.001717 -0.000186 0.000003 0.000013 -0.108436 8 H 0.014534 -0.000246 -0.000746 0.000467 0.025439 9 C -0.004468 -0.000412 0.000161 -0.000095 -0.037455 10 H 0.000789 -0.000010 0.000004 0.000007 -0.001909 11 H -0.000302 0.000164 0.000040 0.000011 -0.006039 12 H 0.000021 -0.000031 0.000011 -0.000007 -0.003964 13 C 6.558842 0.391467 0.396093 0.386828 0.000189 14 H 0.391467 0.337240 0.012076 0.021061 -0.000355 15 H 0.396093 0.012076 0.322824 0.017731 0.000336 16 H 0.386828 0.021061 0.017731 0.321846 0.000837 17 H 0.000189 -0.000355 0.000336 0.000837 0.468019 Mulliken charges: 1 1 O -0.713063 2 C 0.864027 3 C -0.804842 4 H 0.372074 5 H 0.375019 6 C 0.515019 7 O -0.650063 8 H 0.343860 9 C -1.342646 10 H 0.309383 11 H 0.296793 12 H 0.293591 13 C -1.108713 14 H 0.279629 15 H 0.303169 16 H 0.297433 17 H 0.369331 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.713063 2 C 0.864027 3 C -0.057749 6 C 0.884350 7 O -0.306203 9 C -0.442880 13 C -0.228482 Electronic spatial extent (au): = 961.9865 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5843 Y= -4.7446 Z= 0.8324 Tot= 5.0709 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.5856 YY= -50.0067 ZZ= -42.6554 XY= -0.9326 XZ= -0.5241 YZ= 1.1996 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1637 YY= -4.2575 ZZ= 3.0938 XY= -0.9326 XZ= -0.5241 YZ= 1.1996 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3078 YYY= -53.9677 ZZZ= 6.9477 XYY= -1.6883 XXY= -31.2969 XXZ= 6.4591 XZZ= -1.8405 YZZ= -15.8264 YYZ= 4.3464 XYZ= -0.9779 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -833.4150 YYYY= -306.9196 ZZZZ= -89.1018 XXXY= 0.9921 XXXZ= -13.3334 YYYX= 8.5996 YYYZ= 12.9108 ZZZX= -10.7457 ZZZY= 14.6474 XXYY= -223.4094 XXZZ= -157.2917 YYZZ= -66.9828 XXYZ= 11.0186 YYXZ= -6.9435 ZZXY= 2.3400 N-N= 3.175738143116D+02 E-N=-1.445692275814D+03 KE= 3.453253559542D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.017 0.465 85.982 1.365 -1.853 72.938 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000055969 -0.000267255 0.000332981 2 6 0.000063119 0.000169720 0.000129148 3 6 -0.000019829 0.000015279 0.000090191 4 1 0.000087301 -0.000109693 0.000169016 5 1 -0.000016125 0.000037015 0.000195548 6 6 -0.000032166 0.000039327 -0.000003218 7 8 0.000104102 -0.000020699 -0.000110722 8 1 -0.000122030 -0.000003777 -0.000011556 9 6 -0.000047505 0.000004352 -0.000048865 10 1 0.000040050 -0.000056776 -0.000012221 11 1 -0.000049258 0.000057046 0.000015475 12 1 -0.000036186 0.000014311 -0.000135661 13 6 -0.000015599 -0.000004845 -0.000099803 14 1 0.000202909 -0.000066591 -0.000178160 15 1 -0.000036446 0.000093108 -0.000126611 16 1 0.000056754 -0.000021823 -0.000147490 17 1 -0.000123122 0.000121302 -0.000058054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332981 RMS 0.000106705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 40 Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09987 NET REACTION COORDINATE UP TO THIS POINT = 6.28675 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.517837 1.578307 -0.175175 2 6 0 1.410687 0.369665 -0.111843 3 6 0 0.096362 -0.307854 -0.433842 4 1 0 -0.039531 -0.274821 -1.519618 5 1 0 0.129575 -1.354567 -0.133198 6 6 0 -1.089266 0.399878 0.228232 7 8 0 -1.259827 1.705191 -0.299520 8 1 0 -0.387283 2.120957 -0.309145 9 6 0 -2.380282 -0.359163 0.008429 10 1 0 -2.584039 -0.447335 -1.059412 11 1 0 -2.318164 -1.357878 0.439107 12 1 0 -3.207920 0.171367 0.477349 13 6 0 2.553380 -0.502991 0.311860 14 1 0 2.280083 -0.997446 1.246999 15 1 0 2.711862 -1.290810 -0.425909 16 1 0 3.457889 0.081374 0.450057 17 1 0 -0.891364 0.466127 1.305629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.215034 0.000000 3 C 2.375942 1.513329 0.000000 4 H 2.768936 2.121397 1.094746 0.000000 5 H 3.245117 2.148180 1.089541 1.765392 0.000000 6 C 2.889363 2.523159 1.531320 2.147590 2.166629 7 O 2.783339 2.991738 2.430975 2.626444 3.364553 8 H 1.985422 2.517667 2.479634 2.706646 3.518148 9 C 4.356929 3.862266 2.516347 2.796633 2.703751 10 H 4.659451 4.186073 2.755965 2.591539 3.007432 11 H 4.869643 4.146357 2.773901 3.194024 2.513757 12 H 4.973735 4.660257 3.460954 3.771691 3.720231 13 C 2.375154 1.498933 2.575090 3.182697 2.607315 14 H 3.039425 2.114544 2.840669 3.681978 2.580148 15 H 3.117755 2.132808 2.794119 3.130271 2.599605 16 H 2.528937 2.142400 3.497518 4.029695 3.671482 17 H 3.038746 2.705175 2.144857 3.042474 2.535245 6 7 8 9 10 6 C 0.000000 7 O 1.418258 0.000000 8 H 1.934856 0.966585 0.000000 9 C 1.513663 2.368925 3.197482 0.000000 10 H 2.147123 2.639003 3.461901 1.090676 0.000000 11 H 2.155078 3.323859 4.048515 1.089392 1.773510 12 H 2.145453 2.598308 3.517878 1.089189 1.770213 13 C 3.753804 4.448640 3.989768 4.945076 5.317571 14 H 3.787204 4.714545 4.388720 4.864202 5.411269 15 H 4.211282 4.976575 4.610693 5.194857 5.399939 16 H 4.563690 5.045343 4.418329 5.871400 6.250033 17 H 1.097424 2.060958 2.366444 2.140259 3.048439 11 12 13 14 15 11 H 0.000000 12 H 1.769667 0.000000 13 C 4.947622 5.802993 0.000000 14 H 4.682571 5.663626 1.092548 0.000000 15 H 5.104303 6.164224 1.090907 1.752459 0.000000 16 H 5.952676 6.666472 1.085687 1.784991 1.790743 17 H 2.472572 2.477773 3.713897 3.493360 4.366725 16 17 16 H 0.000000 17 H 4.449274 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0492990 1.6494687 1.3208245 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.5389855506 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.517837 1.578307 -0.175175 2 C 2 1.9255 1.100 1.410687 0.369665 -0.111843 3 C 3 1.9255 1.100 0.096362 -0.307854 -0.433842 4 H 4 1.4430 1.100 -0.039531 -0.274821 -1.519618 5 H 5 1.4430 1.100 0.129575 -1.354567 -0.133198 6 C 6 1.9255 1.100 -1.089266 0.399878 0.228232 7 O 7 1.7500 1.100 -1.259827 1.705191 -0.299520 8 H 8 1.4430 1.100 -0.387283 2.120957 -0.309145 9 C 9 1.9255 1.100 -2.380282 -0.359163 0.008429 10 H 10 1.4430 1.100 -2.584039 -0.447335 -1.059412 11 H 11 1.4430 1.100 -2.318164 -1.357878 0.439107 12 H 12 1.4430 1.100 -3.207920 0.171367 0.477349 13 C 13 1.9255 1.100 2.553380 -0.502991 0.311860 14 H 14 1.4430 1.100 2.280083 -0.997446 1.246999 15 H 15 1.4430 1.100 2.711862 -1.290810 -0.425909 16 H 16 1.4430 1.100 3.457889 0.081374 0.450057 17 H 17 1.4430 1.100 -0.891364 0.466127 1.305629 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.90D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001713 0.000110 0.002999 Rot= 0.999999 -0.001078 0.001054 -0.000127 Ang= -0.17 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5306700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1326. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 1184 686. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1326. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1323 164. Error on total polarization charges = 0.01160 SCF Done: E(RM062X) = -346.998750317 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.97438511D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63525 -19.61914 -10.64456 -10.59543 -10.54595 Alpha occ. eigenvalues -- -10.54260 -10.52547 -1.18850 -1.14334 -0.89816 Alpha occ. eigenvalues -- -0.85149 -0.79973 -0.68479 -0.63235 -0.59947 Alpha occ. eigenvalues -- -0.55776 -0.55504 -0.52781 -0.50345 -0.48771 Alpha occ. eigenvalues -- -0.46162 -0.45638 -0.44963 -0.43830 -0.42689 Alpha occ. eigenvalues -- -0.40849 -0.35039 -0.33381 Alpha virt. eigenvalues -- 0.00709 0.01411 0.03169 0.03471 0.04084 Alpha virt. eigenvalues -- 0.05748 0.06073 0.07046 0.07770 0.08218 Alpha virt. eigenvalues -- 0.09246 0.09984 0.10951 0.12067 0.12807 Alpha virt. eigenvalues -- 0.13652 0.14011 0.14812 0.15819 0.16351 Alpha virt. eigenvalues -- 0.17237 0.17755 0.19397 0.19469 0.20826 Alpha virt. eigenvalues -- 0.21161 0.21711 0.22466 0.23262 0.23793 Alpha virt. eigenvalues -- 0.24628 0.24797 0.25749 0.26097 0.26793 Alpha virt. eigenvalues -- 0.27109 0.27294 0.28096 0.28428 0.28968 Alpha virt. eigenvalues -- 0.29813 0.30307 0.30698 0.31215 0.31287 Alpha virt. eigenvalues -- 0.31634 0.32160 0.32482 0.32807 0.34170 Alpha virt. eigenvalues -- 0.34599 0.35006 0.35792 0.36725 0.37119 Alpha virt. eigenvalues -- 0.37779 0.38184 0.38699 0.39447 0.39953 Alpha virt. eigenvalues -- 0.40883 0.41530 0.42414 0.42900 0.43004 Alpha virt. eigenvalues -- 0.43123 0.43753 0.44648 0.45673 0.46100 Alpha virt. eigenvalues -- 0.46612 0.47190 0.47988 0.48521 0.49163 Alpha virt. eigenvalues -- 0.49803 0.50275 0.51005 0.51120 0.52502 Alpha virt. eigenvalues -- 0.54070 0.54735 0.55992 0.56544 0.56931 Alpha virt. eigenvalues -- 0.58618 0.58946 0.59523 0.60389 0.61832 Alpha virt. eigenvalues -- 0.62648 0.63055 0.63540 0.65234 0.65300 Alpha virt. eigenvalues -- 0.67353 0.67937 0.68927 0.69167 0.70144 Alpha virt. eigenvalues -- 0.70920 0.71358 0.72341 0.72458 0.73688 Alpha virt. eigenvalues -- 0.73855 0.74516 0.75210 0.75652 0.76329 Alpha virt. eigenvalues -- 0.76535 0.77275 0.77935 0.79349 0.80511 Alpha virt. eigenvalues -- 0.81673 0.81963 0.83705 0.84054 0.87082 Alpha virt. eigenvalues -- 0.88504 0.89069 0.90112 0.91501 0.92550 Alpha virt. eigenvalues -- 0.95141 0.96335 0.97171 0.98040 0.99500 Alpha virt. eigenvalues -- 1.01592 1.02601 1.03844 1.05475 1.07634 Alpha virt. eigenvalues -- 1.08704 1.10336 1.11335 1.12910 1.14183 Alpha virt. eigenvalues -- 1.15479 1.17373 1.18565 1.20808 1.21825 Alpha virt. eigenvalues -- 1.23657 1.24084 1.24910 1.25942 1.26964 Alpha virt. eigenvalues -- 1.28203 1.29203 1.30902 1.31807 1.32471 Alpha virt. eigenvalues -- 1.34870 1.36503 1.37687 1.38141 1.38773 Alpha virt. eigenvalues -- 1.40442 1.41627 1.44719 1.46342 1.46834 Alpha virt. eigenvalues -- 1.47894 1.48820 1.52435 1.53570 1.55770 Alpha virt. eigenvalues -- 1.55806 1.58413 1.61018 1.61490 1.64860 Alpha virt. eigenvalues -- 1.65258 1.67274 1.67305 1.67611 1.69027 Alpha virt. eigenvalues -- 1.69707 1.70553 1.72305 1.75254 1.76755 Alpha virt. eigenvalues -- 1.77592 1.78838 1.84501 1.88224 1.88918 Alpha virt. eigenvalues -- 1.91679 1.93609 1.95436 1.96019 2.00064 Alpha virt. eigenvalues -- 2.04307 2.05471 2.09305 2.12250 2.14187 Alpha virt. eigenvalues -- 2.15033 2.17975 2.19983 2.22156 2.23668 Alpha virt. eigenvalues -- 2.28008 2.32200 2.33052 2.34727 2.38474 Alpha virt. eigenvalues -- 2.43458 2.45416 2.49890 2.56449 2.59470 Alpha virt. eigenvalues -- 2.61930 2.65763 2.69650 2.72174 2.72554 Alpha virt. eigenvalues -- 2.75169 2.75839 2.80020 2.82031 2.82180 Alpha virt. eigenvalues -- 2.85041 2.87561 2.88746 2.90308 2.90943 Alpha virt. eigenvalues -- 2.94103 2.94809 2.95526 2.97340 2.98271 Alpha virt. eigenvalues -- 3.00381 3.04042 3.04935 3.05873 3.06978 Alpha virt. eigenvalues -- 3.08718 3.09484 3.11286 3.11955 3.12533 Alpha virt. eigenvalues -- 3.13929 3.16392 3.18876 3.19454 3.21044 Alpha virt. eigenvalues -- 3.23317 3.23699 3.26045 3.27977 3.28461 Alpha virt. eigenvalues -- 3.29531 3.30387 3.33395 3.34791 3.35304 Alpha virt. eigenvalues -- 3.38880 3.39519 3.40657 3.42836 3.42971 Alpha virt. eigenvalues -- 3.44707 3.47247 3.47933 3.48604 3.50951 Alpha virt. eigenvalues -- 3.52821 3.53515 3.54873 3.55256 3.57350 Alpha virt. eigenvalues -- 3.57720 3.60556 3.60979 3.63351 3.64227 Alpha virt. eigenvalues -- 3.64973 3.68295 3.69160 3.72735 3.74410 Alpha virt. eigenvalues -- 3.76220 3.79218 3.82208 3.85046 3.87120 Alpha virt. eigenvalues -- 3.87997 3.90520 3.91430 3.94155 3.95111 Alpha virt. eigenvalues -- 3.96953 3.98545 3.98739 4.01063 4.02020 Alpha virt. eigenvalues -- 4.04419 4.04560 4.06405 4.08514 4.08874 Alpha virt. eigenvalues -- 4.10526 4.10738 4.12122 4.13939 4.15196 Alpha virt. eigenvalues -- 4.15544 4.16973 4.19456 4.20417 4.22810 Alpha virt. eigenvalues -- 4.25328 4.26063 4.28006 4.30318 4.31630 Alpha virt. eigenvalues -- 4.35188 4.35640 4.37638 4.40736 4.43122 Alpha virt. eigenvalues -- 4.43827 4.48910 4.50021 4.51385 4.56245 Alpha virt. eigenvalues -- 4.59758 4.61269 4.63479 4.68418 4.68990 Alpha virt. eigenvalues -- 4.69594 4.71907 4.76921 4.77084 4.77914 Alpha virt. eigenvalues -- 4.80475 4.83386 4.85332 4.86800 4.88204 Alpha virt. eigenvalues -- 4.92517 5.00901 5.04071 5.04848 5.06721 Alpha virt. eigenvalues -- 5.08188 5.12350 5.12965 5.16733 5.19676 Alpha virt. eigenvalues -- 5.22983 5.24651 5.25223 5.26375 5.30252 Alpha virt. eigenvalues -- 5.31780 5.32789 5.35162 5.36134 5.36526 Alpha virt. eigenvalues -- 5.40960 5.42403 5.44347 5.48621 5.50695 Alpha virt. eigenvalues -- 5.55276 5.58945 5.60369 5.61669 5.66057 Alpha virt. eigenvalues -- 5.66716 5.67676 5.71283 5.72490 5.73521 Alpha virt. eigenvalues -- 5.79592 5.85051 5.99876 6.17465 6.20347 Alpha virt. eigenvalues -- 6.42122 6.52254 6.56529 6.58761 6.66320 Alpha virt. eigenvalues -- 6.73644 6.82913 6.88496 6.93119 6.97465 Alpha virt. eigenvalues -- 7.14764 7.23908 7.28023 7.44506 7.63856 Alpha virt. eigenvalues -- 23.36657 23.43328 23.61190 23.89206 23.92279 Alpha virt. eigenvalues -- 44.51688 44.62912 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.846437 -0.063618 -0.031889 0.004305 -0.010724 0.049870 2 C -0.063618 5.583639 -0.005761 -0.035631 0.021155 0.115623 3 C -0.031889 -0.005761 6.780498 0.330497 0.327586 -0.319596 4 H 0.004305 -0.035631 0.330497 0.442122 0.000354 -0.127392 5 H -0.010724 0.021155 0.327586 0.000354 0.346696 0.022696 6 C 0.049870 0.115623 -0.319596 -0.127392 0.022696 5.947531 7 O -0.005330 -0.001205 -0.028491 0.025553 -0.007066 -0.178806 8 H -0.075899 0.017762 0.005673 0.025435 -0.004391 -0.047336 9 C 0.002915 -0.007322 0.023422 -0.020946 -0.012993 -0.189202 10 H -0.000036 0.001501 -0.018852 0.000241 -0.009563 -0.044201 11 H -0.000097 0.004270 -0.018377 -0.010292 0.003704 -0.027631 12 H 0.000100 -0.001622 0.007156 0.001042 -0.000488 -0.043345 13 C 0.028780 -0.400509 -0.178282 0.007952 -0.063297 -0.029721 14 H -0.000983 -0.032428 -0.000912 -0.003428 0.003106 -0.004724 15 H -0.004734 -0.025918 -0.013169 -0.005501 -0.002795 0.000231 16 H -0.023380 -0.024988 0.001192 -0.001481 0.002253 -0.001519 17 H -0.002023 -0.014360 -0.053716 -0.004073 0.007420 0.360163 7 8 9 10 11 12 1 O -0.005330 -0.075899 0.002915 -0.000036 -0.000097 0.000100 2 C -0.001205 0.017762 -0.007322 0.001501 0.004270 -0.001622 3 C -0.028491 0.005673 0.023422 -0.018852 -0.018377 0.007156 4 H 0.025553 0.025435 -0.020946 0.000241 -0.010292 0.001042 5 H -0.007066 -0.004391 -0.012993 -0.009563 0.003704 -0.000488 6 C -0.178806 -0.047336 -0.189202 -0.044201 -0.027631 -0.043345 7 O 8.758851 0.176947 0.039773 -0.006209 -0.003132 -0.010158 8 H 0.176947 0.539263 -0.022131 -0.001031 -0.000935 0.002994 9 C 0.039773 -0.022131 6.347450 0.407001 0.408929 0.409385 10 H -0.006209 -0.001031 0.407001 0.317401 0.021952 0.022840 11 H -0.003132 -0.000935 0.408929 0.021952 0.308987 0.021970 12 H -0.010158 0.002994 0.409385 0.022840 0.021970 0.300555 13 C -0.001650 0.014656 -0.004489 0.000790 -0.000285 0.000010 14 H -0.000180 -0.000241 -0.000410 -0.000012 0.000157 -0.000029 15 H -0.000012 -0.000738 0.000173 0.000004 0.000040 0.000010 16 H 0.000022 0.000477 -0.000096 0.000007 0.000011 -0.000007 17 H -0.108473 0.025245 -0.036873 -0.001915 -0.006040 -0.003999 13 14 15 16 17 1 O 0.028780 -0.000983 -0.004734 -0.023380 -0.002023 2 C -0.400509 -0.032428 -0.025918 -0.024988 -0.014360 3 C -0.178282 -0.000912 -0.013169 0.001192 -0.053716 4 H 0.007952 -0.003428 -0.005501 -0.001481 -0.004073 5 H -0.063297 0.003106 -0.002795 0.002253 0.007420 6 C -0.029721 -0.004724 0.000231 -0.001519 0.360163 7 O -0.001650 -0.000180 -0.000012 0.000022 -0.108473 8 H 0.014656 -0.000241 -0.000738 0.000477 0.025245 9 C -0.004489 -0.000410 0.000173 -0.000096 -0.036873 10 H 0.000790 -0.000012 0.000004 0.000007 -0.001915 11 H -0.000285 0.000157 0.000040 0.000011 -0.006040 12 H 0.000010 -0.000029 0.000010 -0.000007 -0.003999 13 C 6.563957 0.390712 0.396123 0.388992 -0.000119 14 H 0.390712 0.336792 0.012128 0.020875 -0.000337 15 H 0.396123 0.012128 0.322429 0.017764 0.000342 16 H 0.388992 0.020875 0.017764 0.322008 0.000839 17 H -0.000119 -0.000337 0.000342 0.000839 0.468222 Mulliken charges: 1 1 O -0.713694 2 C 0.869413 3 C -0.806978 4 H 0.371242 5 H 0.376347 6 C 0.517359 7 O -0.650434 8 H 0.344251 9 C -1.344587 10 H 0.310083 11 H 0.296768 12 H 0.293585 13 C -1.113619 14 H 0.279913 15 H 0.303622 16 H 0.297030 17 H 0.369698 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.713694 2 C 0.869413 3 C -0.059389 6 C 0.887057 7 O -0.306184 9 C -0.444151 13 C -0.233054 Electronic spatial extent (au): = 962.7839 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5979 Y= -4.7418 Z= 0.8179 Tot= 5.0702 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.5542 YY= -49.9934 ZZ= -42.6618 XY= -0.9269 XZ= -0.6367 YZ= 1.1621 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1822 YY= -4.2569 ZZ= 3.0747 XY= -0.9269 XZ= -0.6367 YZ= 1.1621 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5418 YYY= -53.9335 ZZZ= 6.6541 XYY= -1.6557 XXY= -31.2622 XXZ= 6.2773 XZZ= -1.7293 YZZ= -15.8578 YYZ= 4.1972 XYZ= -1.2065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -834.8648 YYYY= -307.1714 ZZZZ= -88.3310 XXXY= 1.5757 XXXZ= -14.4821 YYYX= 9.0317 YYYZ= 12.2764 ZZZX= -11.6557 ZZZY= 14.2354 XXYY= -223.7331 XXZZ= -157.4567 YYZZ= -66.7992 XXYZ= 10.6596 YYXZ= -7.5848 ZZXY= 2.5353 N-N= 3.175389855506D+02 E-N=-1.445626309738D+03 KE= 3.453254143344D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.962 0.440 86.017 1.396 -1.697 72.918 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000059127 -0.000278842 0.000347505 2 6 0.000063610 0.000175466 0.000134182 3 6 -0.000019911 0.000011844 0.000092752 4 1 0.000090340 -0.000117866 0.000178026 5 1 -0.000016407 0.000039607 0.000207066 6 6 -0.000034246 0.000039859 -0.000004313 7 8 0.000115339 -0.000020080 -0.000116006 8 1 -0.000129624 -0.000005463 -0.000011143 9 6 -0.000047956 0.000005129 -0.000050375 10 1 0.000041382 -0.000058074 -0.000014730 11 1 -0.000051724 0.000058714 0.000016014 12 1 -0.000037857 0.000016898 -0.000140442 13 6 -0.000015018 0.000000836 -0.000105280 14 1 0.000210348 -0.000067887 -0.000181154 15 1 -0.000039504 0.000093784 -0.000135142 16 1 0.000057251 -0.000019899 -0.000158832 17 1 -0.000126896 0.000125975 -0.000058127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347505 RMS 0.000111425 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 40 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 6.38663 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.513524 1.579296 -0.150337 2 6 0 1.410120 0.369718 -0.100938 3 6 0 0.096393 -0.308698 -0.423521 4 1 0 -0.033035 -0.283968 -1.510482 5 1 0 0.128670 -1.353634 -0.116369 6 6 0 -1.092984 0.402618 0.226997 7 8 0 -1.261178 1.704559 -0.310022 8 1 0 -0.389691 2.122588 -0.309767 9 6 0 -2.382530 -0.358242 0.004964 10 1 0 -2.581181 -0.452017 -1.063365 11 1 0 -2.321888 -1.354761 0.440926 12 1 0 -3.212732 0.174088 0.467250 13 6 0 2.558371 -0.504608 0.304143 14 1 0 2.295381 -1.005652 1.238726 15 1 0 2.710266 -1.287167 -0.440519 16 1 0 3.463481 0.079993 0.437347 17 1 0 -0.900988 0.475888 1.304966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214994 0.000000 3 C 2.376428 1.513336 0.000000 4 H 2.777336 2.120570 1.094920 0.000000 5 H 3.243617 2.147625 1.089621 1.764620 0.000000 6 C 2.884586 2.524709 1.530936 2.147959 2.166739 7 O 2.782115 2.993552 2.430861 2.627486 3.364776 8 H 1.985652 2.521009 2.482010 2.713012 3.519974 9 C 4.354010 3.863332 2.516170 2.796823 2.704006 10 H 4.661165 4.187123 2.756691 2.592528 3.008821 11 H 4.865045 4.146725 2.773013 3.192717 2.513128 12 H 4.969257 4.661745 3.460760 3.772493 3.720149 13 C 2.375060 1.499005 2.574725 3.171267 2.607896 14 H 3.036898 2.114244 2.843300 3.674302 2.579149 15 H 3.119776 2.133298 2.791061 3.110777 2.602716 16 H 2.528956 2.142425 3.497064 4.018972 3.671901 17 H 3.027422 2.707223 2.144297 3.042609 2.535258 6 7 8 9 10 6 C 0.000000 7 O 1.418354 0.000000 8 H 1.934176 0.966560 0.000000 9 C 1.513649 2.368922 3.197652 0.000000 10 H 2.147129 2.638324 3.463976 1.090680 0.000000 11 H 2.155076 3.323923 4.048319 1.089400 1.773434 12 H 2.145524 2.599048 3.517096 1.089183 1.770210 13 C 3.763164 4.454949 3.996263 4.952114 5.318631 14 H 3.806289 4.732121 4.403786 4.880999 5.420976 15 H 4.214934 4.973914 4.610126 5.195953 5.393035 16 H 4.572714 5.051751 4.424626 5.878337 6.250849 17 H 1.097382 2.060960 2.362289 2.140267 3.048450 11 12 13 14 15 11 H 0.000000 12 H 1.769654 0.000000 13 C 4.955643 5.813162 0.000000 14 H 4.698674 5.685619 1.092545 0.000000 15 H 5.109216 6.167756 1.090867 1.752496 0.000000 16 H 5.960624 6.676943 1.085692 1.784738 1.790840 17 H 2.473216 2.477299 3.732316 3.523651 4.381351 16 17 16 H 0.000000 17 H 4.467447 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0616720 1.6473168 1.3188636 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.5064380223 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.513524 1.579296 -0.150337 2 C 2 1.9255 1.100 1.410120 0.369718 -0.100938 3 C 3 1.9255 1.100 0.096393 -0.308698 -0.423521 4 H 4 1.4430 1.100 -0.033035 -0.283968 -1.510482 5 H 5 1.4430 1.100 0.128670 -1.353634 -0.116369 6 C 6 1.9255 1.100 -1.092984 0.402618 0.226997 7 O 7 1.7500 1.100 -1.261178 1.704559 -0.310022 8 H 8 1.4430 1.100 -0.389691 2.122588 -0.309767 9 C 9 1.9255 1.100 -2.382530 -0.358242 0.004964 10 H 10 1.4430 1.100 -2.581181 -0.452017 -1.063365 11 H 11 1.4430 1.100 -2.321888 -1.354761 0.440926 12 H 12 1.4430 1.100 -3.212732 0.174088 0.467250 13 C 13 1.9255 1.100 2.558371 -0.504608 0.304143 14 H 14 1.4430 1.100 2.295381 -1.005652 1.238726 15 H 15 1.4430 1.100 2.710266 -1.287167 -0.440519 16 H 16 1.4430 1.100 3.463481 0.079993 0.437347 17 H 17 1.4430 1.100 -0.900988 0.475888 1.304966 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.87D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001653 0.000017 0.003006 Rot= 0.999999 -0.001081 0.001046 -0.000121 Ang= -0.17 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5274828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1317. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 759 446. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1317. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1213 112. Error on total polarization charges = 0.01159 SCF Done: E(RM062X) = -346.998818821 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.99378836D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 9.13D-02 8.13D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 7.70D-03 1.45D-02. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 3.02D-04 2.91D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 3.37D-06 2.47D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 2.24D-08 2.33D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 1.15D-10 1.58D-06. 37 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 5.61D-13 6.94D-08. 2 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 2.37D-15 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 327 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63525 -19.61902 -10.64456 -10.59521 -10.54596 Alpha occ. eigenvalues -- -10.54257 -10.52542 -1.18849 -1.14322 -0.89813 Alpha occ. eigenvalues -- -0.85150 -0.79968 -0.68470 -0.63228 -0.59945 Alpha occ. eigenvalues -- -0.55774 -0.55495 -0.52787 -0.50341 -0.48755 Alpha occ. eigenvalues -- -0.46168 -0.45637 -0.44954 -0.43816 -0.42694 Alpha occ. eigenvalues -- -0.40845 -0.35034 -0.33380 Alpha virt. eigenvalues -- 0.00718 0.01414 0.03164 0.03464 0.04104 Alpha virt. eigenvalues -- 0.05738 0.06061 0.07040 0.07798 0.08215 Alpha virt. eigenvalues -- 0.09243 0.09974 0.10961 0.12053 0.12840 Alpha virt. eigenvalues -- 0.13639 0.14001 0.14833 0.15770 0.16423 Alpha virt. eigenvalues -- 0.17214 0.17747 0.19391 0.19462 0.20878 Alpha virt. eigenvalues -- 0.21183 0.21706 0.22493 0.23233 0.23762 Alpha virt. eigenvalues -- 0.24614 0.24783 0.25716 0.26081 0.26790 Alpha virt. eigenvalues -- 0.27099 0.27295 0.28113 0.28465 0.28948 Alpha virt. eigenvalues -- 0.29839 0.30263 0.30709 0.31257 0.31318 Alpha virt. eigenvalues -- 0.31601 0.32137 0.32469 0.32802 0.34200 Alpha virt. eigenvalues -- 0.34632 0.35019 0.35768 0.36700 0.37043 Alpha virt. eigenvalues -- 0.37794 0.38167 0.38695 0.39432 0.39942 Alpha virt. eigenvalues -- 0.40916 0.41486 0.42438 0.42877 0.42983 Alpha virt. eigenvalues -- 0.43171 0.43741 0.44697 0.45731 0.46033 Alpha virt. eigenvalues -- 0.46589 0.47261 0.47994 0.48501 0.49133 Alpha virt. eigenvalues -- 0.49848 0.50274 0.50991 0.51153 0.52471 Alpha virt. eigenvalues -- 0.54066 0.54732 0.56056 0.56488 0.56954 Alpha virt. eigenvalues -- 0.58586 0.58902 0.59522 0.60327 0.61804 Alpha virt. eigenvalues -- 0.62646 0.63073 0.63632 0.65252 0.65315 Alpha virt. eigenvalues -- 0.67340 0.68004 0.68914 0.69216 0.70110 Alpha virt. eigenvalues -- 0.70960 0.71385 0.72339 0.72484 0.73698 Alpha virt. eigenvalues -- 0.73895 0.74485 0.75201 0.75593 0.76385 Alpha virt. eigenvalues -- 0.76537 0.77342 0.77892 0.79366 0.80570 Alpha virt. eigenvalues -- 0.81654 0.81931 0.83773 0.84048 0.87149 Alpha virt. eigenvalues -- 0.88549 0.89059 0.89996 0.91494 0.92527 Alpha virt. eigenvalues -- 0.95084 0.96212 0.97247 0.97877 0.99526 Alpha virt. eigenvalues -- 1.01604 1.02687 1.03927 1.05525 1.07682 Alpha virt. eigenvalues -- 1.08690 1.10518 1.11321 1.12734 1.14165 Alpha virt. eigenvalues -- 1.15468 1.17405 1.18591 1.20782 1.21790 Alpha virt. eigenvalues -- 1.23573 1.24052 1.25036 1.25867 1.26974 Alpha virt. eigenvalues -- 1.28179 1.29100 1.30891 1.31765 1.32406 Alpha virt. eigenvalues -- 1.34822 1.36477 1.37703 1.38130 1.38859 Alpha virt. eigenvalues -- 1.40395 1.41634 1.44738 1.46409 1.46868 Alpha virt. eigenvalues -- 1.47811 1.48950 1.52456 1.53711 1.55727 Alpha virt. eigenvalues -- 1.55777 1.58398 1.61151 1.61429 1.64868 Alpha virt. eigenvalues -- 1.65336 1.67194 1.67276 1.67707 1.69057 Alpha virt. eigenvalues -- 1.69711 1.70600 1.72352 1.75182 1.76768 Alpha virt. eigenvalues -- 1.77597 1.78847 1.84461 1.88244 1.88867 Alpha virt. eigenvalues -- 1.91689 1.93616 1.95424 1.96106 1.99908 Alpha virt. eigenvalues -- 2.04373 2.05525 2.09249 2.12137 2.14130 Alpha virt. eigenvalues -- 2.15140 2.17986 2.19817 2.22046 2.23660 Alpha virt. eigenvalues -- 2.27913 2.32164 2.33241 2.34761 2.38670 Alpha virt. eigenvalues -- 2.43498 2.45509 2.49922 2.56408 2.59451 Alpha virt. eigenvalues -- 2.61919 2.65821 2.69715 2.72159 2.72423 Alpha virt. eigenvalues -- 2.75250 2.75858 2.79991 2.82049 2.82206 Alpha virt. eigenvalues -- 2.85047 2.87409 2.88746 2.90300 2.91003 Alpha virt. eigenvalues -- 2.94051 2.94781 2.95549 2.97444 2.98275 Alpha virt. eigenvalues -- 3.00350 3.04031 3.04878 3.06139 3.06905 Alpha virt. eigenvalues -- 3.08722 3.09414 3.11248 3.11824 3.12447 Alpha virt. eigenvalues -- 3.13879 3.16378 3.18926 3.19336 3.21079 Alpha virt. eigenvalues -- 3.23243 3.23683 3.26092 3.28109 3.28363 Alpha virt. eigenvalues -- 3.29489 3.30326 3.33267 3.34816 3.35253 Alpha virt. eigenvalues -- 3.38904 3.39606 3.40629 3.42837 3.43081 Alpha virt. eigenvalues -- 3.44735 3.47268 3.47923 3.48419 3.51056 Alpha virt. eigenvalues -- 3.52861 3.53493 3.54899 3.55319 3.57299 Alpha virt. eigenvalues -- 3.57754 3.60371 3.60950 3.63476 3.64188 Alpha virt. eigenvalues -- 3.64918 3.68178 3.69138 3.72634 3.74254 Alpha virt. eigenvalues -- 3.76227 3.79164 3.82156 3.85069 3.87023 Alpha virt. eigenvalues -- 3.88053 3.90626 3.91476 3.94358 3.95068 Alpha virt. eigenvalues -- 3.96939 3.98403 3.98784 4.01122 4.02054 Alpha virt. eigenvalues -- 4.04264 4.04712 4.06392 4.08694 4.08897 Alpha virt. eigenvalues -- 4.10568 4.10738 4.12133 4.13804 4.15207 Alpha virt. eigenvalues -- 4.15685 4.16938 4.19310 4.20513 4.22861 Alpha virt. eigenvalues -- 4.25338 4.26089 4.28133 4.30322 4.31636 Alpha virt. eigenvalues -- 4.35232 4.35658 4.37647 4.40713 4.43094 Alpha virt. eigenvalues -- 4.43807 4.48960 4.50075 4.51389 4.56416 Alpha virt. eigenvalues -- 4.59712 4.61271 4.63479 4.68385 4.69011 Alpha virt. eigenvalues -- 4.69589 4.71853 4.77056 4.77094 4.77835 Alpha virt. eigenvalues -- 4.80418 4.83393 4.85522 4.86699 4.88100 Alpha virt. eigenvalues -- 4.92558 5.01037 5.04028 5.04924 5.06598 Alpha virt. eigenvalues -- 5.08171 5.12395 5.12999 5.16746 5.19784 Alpha virt. eigenvalues -- 5.23091 5.24721 5.25179 5.26347 5.30188 Alpha virt. eigenvalues -- 5.31740 5.32723 5.35150 5.36116 5.36496 Alpha virt. eigenvalues -- 5.41004 5.42419 5.44440 5.48582 5.50623 Alpha virt. eigenvalues -- 5.55326 5.58972 5.60364 5.61609 5.66054 Alpha virt. eigenvalues -- 5.66651 5.67695 5.71376 5.72393 5.73575 Alpha virt. eigenvalues -- 5.79682 5.85173 5.99845 6.17339 6.20418 Alpha virt. eigenvalues -- 6.42121 6.52287 6.56396 6.58768 6.66304 Alpha virt. eigenvalues -- 6.73740 6.83012 6.88472 6.93170 6.97469 Alpha virt. eigenvalues -- 7.14797 7.23932 7.28017 7.44515 7.63833 Alpha virt. eigenvalues -- 23.36665 23.43374 23.61129 23.89256 23.92278 Alpha virt. eigenvalues -- 44.51704 44.62973 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.849256 -0.063440 -0.029521 0.004521 -0.010542 0.048325 2 C -0.063440 5.575758 0.002517 -0.034507 0.020721 0.111880 3 C -0.029521 0.002517 6.770918 0.330508 0.324261 -0.317778 4 H 0.004521 -0.034507 0.330508 0.445010 0.000425 -0.130868 5 H -0.010542 0.020721 0.324261 0.000425 0.345067 0.023477 6 C 0.048325 0.111880 -0.317778 -0.130868 0.023477 5.957570 7 O -0.005733 -0.002211 -0.024603 0.026109 -0.007187 -0.182344 8 H -0.076857 0.017413 0.006183 0.025365 -0.004334 -0.047221 9 C 0.002897 -0.006527 0.022040 -0.019630 -0.012890 -0.192726 10 H -0.000079 0.001694 -0.019293 0.000056 -0.009580 -0.044178 11 H -0.000072 0.004110 -0.017781 -0.010103 0.003879 -0.028083 12 H 0.000090 -0.001609 0.007156 0.001062 -0.000488 -0.043544 13 C 0.025128 -0.401116 -0.177601 0.006788 -0.061092 -0.028559 14 H -0.001388 -0.030842 -0.001452 -0.003430 0.003164 -0.004401 15 H -0.004451 -0.026568 -0.013049 -0.005593 -0.002679 0.000310 16 H -0.022358 -0.027342 0.000816 -0.001587 0.002230 -0.001496 17 H -0.001556 -0.014851 -0.054221 -0.004586 0.007897 0.360052 7 8 9 10 11 12 1 O -0.005733 -0.076857 0.002897 -0.000079 -0.000072 0.000090 2 C -0.002211 0.017413 -0.006527 0.001694 0.004110 -0.001609 3 C -0.024603 0.006183 0.022040 -0.019293 -0.017781 0.007156 4 H 0.026109 0.025365 -0.019630 0.000056 -0.010103 0.001062 5 H -0.007187 -0.004334 -0.012890 -0.009580 0.003879 -0.000488 6 C -0.182344 -0.047221 -0.192726 -0.044178 -0.028083 -0.043544 7 O 8.758764 0.178042 0.039858 -0.006313 -0.003085 -0.010230 8 H 0.178042 0.538614 -0.022126 -0.000971 -0.000957 0.003010 9 C 0.039858 -0.022126 6.351323 0.406936 0.408881 0.409611 10 H -0.006313 -0.000971 0.406936 0.317486 0.021886 0.022705 11 H -0.003085 -0.000957 0.408881 0.021886 0.308497 0.022172 12 H -0.010230 0.003010 0.409611 0.022705 0.022172 0.300571 13 C -0.001578 0.014754 -0.004523 0.000791 -0.000268 -0.000001 14 H -0.000171 -0.000241 -0.000408 -0.000013 0.000150 -0.000027 15 H -0.000027 -0.000729 0.000186 0.000004 0.000039 0.000010 16 H 0.000032 0.000486 -0.000097 0.000007 0.000011 -0.000006 17 H -0.108500 0.025089 -0.036267 -0.001919 -0.006031 -0.004050 13 14 15 16 17 1 O 0.025128 -0.001388 -0.004451 -0.022358 -0.001556 2 C -0.401116 -0.030842 -0.026568 -0.027342 -0.014851 3 C -0.177601 -0.001452 -0.013049 0.000816 -0.054221 4 H 0.006788 -0.003430 -0.005593 -0.001587 -0.004586 5 H -0.061092 0.003164 -0.002679 0.002230 0.007897 6 C -0.028559 -0.004401 0.000310 -0.001496 0.360052 7 O -0.001578 -0.000171 -0.000027 0.000032 -0.108500 8 H 0.014754 -0.000241 -0.000729 0.000486 0.025089 9 C -0.004523 -0.000408 0.000186 -0.000097 -0.036267 10 H 0.000791 -0.000013 0.000004 0.000007 -0.001919 11 H -0.000268 0.000150 0.000039 0.000011 -0.006031 12 H -0.000001 -0.000027 0.000010 -0.000006 -0.004050 13 C 6.568965 0.389904 0.396092 0.391281 -0.000415 14 H 0.389904 0.336434 0.012174 0.020633 -0.000320 15 H 0.396092 0.012174 0.322068 0.017846 0.000346 16 H 0.391281 0.020633 0.017846 0.322176 0.000835 17 H -0.000415 -0.000320 0.000346 0.000835 0.468269 Mulliken charges: 1 1 O -0.714221 2 C 0.874922 3 C -0.809099 4 H 0.370459 5 H 0.377672 6 C 0.519583 7 O -0.650823 8 H 0.344478 9 C -1.346539 10 H 0.310781 11 H 0.296753 12 H 0.293571 13 C -1.118551 14 H 0.280233 15 H 0.304021 16 H 0.296533 17 H 0.370226 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.714221 2 C 0.874922 3 C -0.060968 6 C 0.889810 7 O -0.306346 9 C -0.445433 13 C -0.237764 APT charges: 1 1 O -0.544329 2 C 0.947108 3 C -0.846825 4 H 0.448750 5 H 0.424122 6 C 0.475605 7 O -0.912460 8 H 0.613130 9 C -2.239079 10 H 0.470795 11 H 0.371775 12 H 0.734002 13 C -2.060532 14 H 0.329255 15 H 0.455785 16 H 0.800305 17 H 0.532593 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.544329 2 C 0.947108 3 C 0.026047 6 C 1.008198 7 O -0.299331 9 C -0.662506 13 C -0.475187 Electronic spatial extent (au): = 963.5358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6103 Y= -4.7382 Z= 0.8034 Tot= 5.0684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.5220 YY= -49.9766 ZZ= -42.6718 XY= -0.9219 XZ= -0.7488 YZ= 1.1241 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2015 YY= -4.2532 ZZ= 3.0517 XY= -0.9219 XZ= -0.7488 YZ= 1.1241 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7639 YYY= -53.8840 ZZZ= 6.3636 XYY= -1.6259 XXY= -31.2196 XXZ= 6.0956 XZZ= -1.6240 YZZ= -15.8931 YYZ= 4.0466 XYZ= -1.4343 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -836.2492 YYYY= -307.3483 ZZZZ= -87.6287 XXXY= 2.1414 XXXZ= -15.6140 YYYX= 9.4491 YYYZ= 11.6315 ZZZX= -12.5516 ZZZY= 13.8202 XXYY= -224.0207 XXZZ= -157.6278 YYZZ= -66.6285 XXYZ= 10.2949 YYXZ= -8.2199 ZZXY= 2.7199 N-N= 3.175064380223D+02 E-N=-1.445564853310D+03 KE= 3.453254972407D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.907 0.417 86.049 1.425 -1.540 72.903 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000062583 -0.000281980 0.000362128 2 6 0.000064821 0.000173756 0.000138044 3 6 -0.000021738 0.000007503 0.000096223 4 1 0.000092733 -0.000126231 0.000186630 5 1 -0.000017153 0.000041543 0.000218570 6 6 -0.000035601 0.000040514 -0.000005232 7 8 0.000120980 -0.000022537 -0.000123292 8 1 -0.000131999 -0.000004441 -0.000009949 9 6 -0.000048147 0.000005747 -0.000051725 10 1 0.000042717 -0.000059754 -0.000016760 11 1 -0.000053840 0.000060235 0.000016706 12 1 -0.000039120 0.000019318 -0.000144894 13 6 -0.000014444 0.000003890 -0.000109607 14 1 0.000220028 -0.000066724 -0.000186725 15 1 -0.000042770 0.000095143 -0.000141798 16 1 0.000056299 -0.000016738 -0.000169493 17 1 -0.000130183 0.000130757 -0.000058824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362128 RMS 0.000115371 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 40 Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 6.48651 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.509125 1.579886 -0.125047 2 6 0 1.409481 0.369612 -0.090089 3 6 0 0.096402 -0.309700 -0.413327 4 1 0 -0.026593 -0.293406 -1.501308 5 1 0 0.127710 -1.352754 -0.099534 6 6 0 -1.096505 0.405237 0.225623 7 8 0 -1.262140 1.703669 -0.320767 8 1 0 -0.392074 2.124316 -0.310128 9 6 0 -2.384679 -0.357309 0.001567 10 1 0 -2.578383 -0.456646 -1.067145 11 1 0 -2.325577 -1.351606 0.442760 12 1 0 -3.217272 0.176850 0.457326 13 6 0 2.563129 -0.506006 0.296280 14 1 0 2.310597 -1.013302 1.230300 15 1 0 2.708378 -1.283491 -0.454848 16 1 0 3.468703 0.079022 0.424313 17 1 0 -0.910303 0.485629 1.304025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214872 0.000000 3 C 2.376852 1.513315 0.000000 4 H 2.785991 2.119773 1.095032 0.000000 5 H 3.241810 2.146990 1.089682 1.763802 0.000000 6 C 2.879597 2.526045 1.530496 2.148279 2.166786 7 O 2.780924 2.995076 2.430609 2.628415 3.364870 8 H 1.986257 2.524481 2.484692 2.719901 3.522008 9 C 4.350915 3.864254 2.515982 2.797014 2.704299 10 H 4.662911 4.188126 2.757453 2.593603 3.010352 11 H 4.860143 4.146948 2.772082 3.191319 2.512510 12 H 4.964524 4.663010 3.460521 3.773304 3.720039 13 C 2.374739 1.498963 2.574261 3.159617 2.608623 14 H 3.033800 2.113737 2.845913 3.666386 2.578503 15 H 3.121842 2.133760 2.787904 3.091183 2.605934 16 H 2.528702 2.142300 3.496449 4.007968 3.672414 17 H 3.015506 2.708950 2.143665 3.042652 2.535173 6 7 8 9 10 6 C 0.000000 7 O 1.418416 0.000000 8 H 1.933516 0.966474 0.000000 9 C 1.513628 2.368886 3.197825 0.000000 10 H 2.147104 2.637525 3.466178 1.090658 0.000000 11 H 2.155055 3.323940 4.048124 1.089390 1.773323 12 H 2.145578 2.599836 3.516156 1.089153 1.770172 13 C 3.772038 4.460504 4.002443 4.958807 5.319446 14 H 3.824914 4.748914 4.418370 4.897522 5.430491 15 H 4.218053 4.970525 4.609435 5.196667 5.385946 16 H 4.581158 5.057222 4.430376 5.884826 6.251291 17 H 1.097308 2.060912 2.357827 2.140262 3.048412 11 12 13 14 15 11 H 0.000000 12 H 1.769607 0.000000 13 C 4.963461 5.822823 0.000000 14 H 4.714740 5.707126 1.092481 0.000000 15 H 5.113809 6.170736 1.090767 1.752414 0.000000 16 H 5.968309 6.686772 1.085686 1.784375 1.790938 17 H 2.473906 2.476762 3.750149 3.553368 4.395255 16 17 16 H 0.000000 17 H 4.484965 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0742693 1.6453118 1.3171623 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.4881390495 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.509125 1.579886 -0.125047 2 C 2 1.9255 1.100 1.409481 0.369612 -0.090089 3 C 3 1.9255 1.100 0.096402 -0.309700 -0.413327 4 H 4 1.4430 1.100 -0.026593 -0.293406 -1.501308 5 H 5 1.4430 1.100 0.127710 -1.352754 -0.099534 6 C 6 1.9255 1.100 -1.096505 0.405237 0.225623 7 O 7 1.7500 1.100 -1.262140 1.703669 -0.320767 8 H 8 1.4430 1.100 -0.392074 2.124316 -0.310128 9 C 9 1.9255 1.100 -2.384679 -0.357309 0.001567 10 H 10 1.4430 1.100 -2.578383 -0.456646 -1.067145 11 H 11 1.4430 1.100 -2.325577 -1.351606 0.442760 12 H 12 1.4430 1.100 -3.217272 0.176850 0.457326 13 C 13 1.9255 1.100 2.563129 -0.506006 0.296280 14 H 14 1.4430 1.100 2.310597 -1.013302 1.230300 15 H 15 1.4430 1.100 2.708378 -1.283491 -0.454848 16 H 16 1.4430 1.100 3.468703 0.079022 0.424313 17 H 17 1.4430 1.100 -0.910303 0.485629 1.304025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.84D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001582 -0.000162 0.002979 Rot= 0.999999 -0.001086 0.001056 -0.000118 Ang= -0.17 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5282787. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1309. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1180 687. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1317 327. Error on total polarization charges = 0.01159 SCF Done: E(RM062X) = -346.998890616 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10346565D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63523 -19.61892 -10.64453 -10.59498 -10.54594 Alpha occ. eigenvalues -- -10.54250 -10.52536 -1.18852 -1.14313 -0.89810 Alpha occ. eigenvalues -- -0.85153 -0.79963 -0.68463 -0.63219 -0.59947 Alpha occ. eigenvalues -- -0.55773 -0.55485 -0.52797 -0.50337 -0.48741 Alpha occ. eigenvalues -- -0.46175 -0.45634 -0.44946 -0.43803 -0.42700 Alpha occ. eigenvalues -- -0.40840 -0.35030 -0.33378 Alpha virt. eigenvalues -- 0.00731 0.01417 0.03160 0.03456 0.04125 Alpha virt. eigenvalues -- 0.05728 0.06051 0.07034 0.07826 0.08211 Alpha virt. eigenvalues -- 0.09240 0.09965 0.10971 0.12040 0.12873 Alpha virt. eigenvalues -- 0.13626 0.13992 0.14853 0.15722 0.16497 Alpha virt. eigenvalues -- 0.17192 0.17740 0.19343 0.19494 0.20931 Alpha virt. eigenvalues -- 0.21209 0.21704 0.22515 0.23208 0.23731 Alpha virt. eigenvalues -- 0.24604 0.24768 0.25678 0.26070 0.26787 Alpha virt. eigenvalues -- 0.27086 0.27300 0.28127 0.28498 0.28931 Alpha virt. eigenvalues -- 0.29863 0.30219 0.30719 0.31301 0.31354 Alpha virt. eigenvalues -- 0.31569 0.32115 0.32455 0.32803 0.34226 Alpha virt. eigenvalues -- 0.34670 0.35037 0.35742 0.36674 0.36968 Alpha virt. eigenvalues -- 0.37809 0.38159 0.38691 0.39421 0.39932 Alpha virt. eigenvalues -- 0.40951 0.41443 0.42461 0.42824 0.42994 Alpha virt. eigenvalues -- 0.43221 0.43737 0.44750 0.45787 0.45969 Alpha virt. eigenvalues -- 0.46557 0.47337 0.47991 0.48482 0.49096 Alpha virt. eigenvalues -- 0.49897 0.50279 0.50981 0.51192 0.52446 Alpha virt. eigenvalues -- 0.54060 0.54725 0.56118 0.56397 0.57011 Alpha virt. eigenvalues -- 0.58546 0.58879 0.59512 0.60272 0.61777 Alpha virt. eigenvalues -- 0.62628 0.63094 0.63727 0.65250 0.65359 Alpha virt. eigenvalues -- 0.67327 0.68072 0.68908 0.69269 0.70072 Alpha virt. eigenvalues -- 0.70992 0.71413 0.72335 0.72497 0.73705 Alpha virt. eigenvalues -- 0.73923 0.74465 0.75204 0.75541 0.76446 Alpha virt. eigenvalues -- 0.76553 0.77415 0.77859 0.79382 0.80630 Alpha virt. eigenvalues -- 0.81632 0.81905 0.83819 0.84064 0.87197 Alpha virt. eigenvalues -- 0.88597 0.89076 0.89864 0.91480 0.92533 Alpha virt. eigenvalues -- 0.95033 0.96067 0.97316 0.97732 0.99557 Alpha virt. eigenvalues -- 1.01601 1.02782 1.04010 1.05584 1.07711 Alpha virt. eigenvalues -- 1.08691 1.10722 1.11314 1.12547 1.14149 Alpha virt. eigenvalues -- 1.15461 1.17446 1.18626 1.20747 1.21765 Alpha virt. eigenvalues -- 1.23496 1.24026 1.25145 1.25791 1.26993 Alpha virt. eigenvalues -- 1.28129 1.29021 1.30868 1.31715 1.32366 Alpha virt. eigenvalues -- 1.34779 1.36458 1.37723 1.38075 1.38984 Alpha virt. eigenvalues -- 1.40357 1.41642 1.44749 1.46450 1.46914 Alpha virt. eigenvalues -- 1.47729 1.49100 1.52486 1.53851 1.55697 Alpha virt. eigenvalues -- 1.55769 1.58402 1.61279 1.61375 1.64880 Alpha virt. eigenvalues -- 1.65408 1.67112 1.67238 1.67808 1.69086 Alpha virt. eigenvalues -- 1.69734 1.70643 1.72396 1.75108 1.76767 Alpha virt. eigenvalues -- 1.77609 1.78857 1.84420 1.88244 1.88840 Alpha virt. eigenvalues -- 1.91700 1.93617 1.95393 1.96211 1.99767 Alpha virt. eigenvalues -- 2.04446 2.05570 2.09204 2.12006 2.14079 Alpha virt. eigenvalues -- 2.15268 2.17998 2.19658 2.21927 2.23663 Alpha virt. eigenvalues -- 2.27846 2.32118 2.33435 2.34808 2.38871 Alpha virt. eigenvalues -- 2.43525 2.45629 2.49962 2.56367 2.59405 Alpha virt. eigenvalues -- 2.61923 2.65880 2.69761 2.72146 2.72325 Alpha virt. eigenvalues -- 2.75342 2.75865 2.79967 2.81936 2.82348 Alpha virt. eigenvalues -- 2.85075 2.87255 2.88750 2.90269 2.91100 Alpha virt. eigenvalues -- 2.93994 2.94756 2.95586 2.97541 2.98270 Alpha virt. eigenvalues -- 3.00324 3.03998 3.04829 3.06391 3.06863 Alpha virt. eigenvalues -- 3.08733 3.09347 3.11123 3.11721 3.12439 Alpha virt. eigenvalues -- 3.13840 3.16351 3.18963 3.19241 3.21113 Alpha virt. eigenvalues -- 3.23177 3.23668 3.26150 3.28148 3.28362 Alpha virt. eigenvalues -- 3.29451 3.30237 3.33160 3.34852 3.35220 Alpha virt. eigenvalues -- 3.38933 3.39718 3.40600 3.42854 3.43196 Alpha virt. eigenvalues -- 3.44782 3.47294 3.47895 3.48269 3.51177 Alpha virt. eigenvalues -- 3.52904 3.53471 3.54919 3.55395 3.57241 Alpha virt. eigenvalues -- 3.57809 3.60187 3.60926 3.63580 3.64141 Alpha virt. eigenvalues -- 3.64899 3.68058 3.69132 3.72510 3.74085 Alpha virt. eigenvalues -- 3.76247 3.79111 3.82130 3.85099 3.86923 Alpha virt. eigenvalues -- 3.88126 3.90726 3.91526 3.94572 3.95034 Alpha virt. eigenvalues -- 3.96932 3.98270 3.98844 4.01185 4.02103 Alpha virt. eigenvalues -- 4.04096 4.04884 4.06385 4.08855 4.08976 Alpha virt. eigenvalues -- 4.10611 4.10753 4.12155 4.13675 4.15235 Alpha virt. eigenvalues -- 4.15819 4.16908 4.19165 4.20624 4.22926 Alpha virt. eigenvalues -- 4.25360 4.26117 4.28272 4.30328 4.31648 Alpha virt. eigenvalues -- 4.35291 4.35661 4.37670 4.40704 4.43093 Alpha virt. eigenvalues -- 4.43796 4.48999 4.50138 4.51415 4.56596 Alpha virt. eigenvalues -- 4.59663 4.61273 4.63484 4.68326 4.69053 Alpha virt. eigenvalues -- 4.69607 4.71814 4.77030 4.77257 4.77744 Alpha virt. eigenvalues -- 4.80380 4.83411 4.85701 4.86632 4.88009 Alpha virt. eigenvalues -- 4.92608 5.01189 5.03971 5.05013 5.06483 Alpha virt. eigenvalues -- 5.08165 5.12440 5.13055 5.16769 5.19896 Alpha virt. eigenvalues -- 5.23210 5.24794 5.25166 5.26313 5.30126 Alpha virt. eigenvalues -- 5.31713 5.32679 5.35147 5.36072 5.36520 Alpha virt. eigenvalues -- 5.41062 5.42428 5.44551 5.48554 5.50549 Alpha virt. eigenvalues -- 5.55399 5.59009 5.60367 5.61561 5.66057 Alpha virt. eigenvalues -- 5.66597 5.67730 5.71490 5.72316 5.73640 Alpha virt. eigenvalues -- 5.79786 5.85305 5.99824 6.17208 6.20547 Alpha virt. eigenvalues -- 6.42138 6.52341 6.56285 6.58811 6.66315 Alpha virt. eigenvalues -- 6.73844 6.83085 6.88476 6.93219 6.97478 Alpha virt. eigenvalues -- 7.14838 7.23949 7.28009 7.44527 7.63819 Alpha virt. eigenvalues -- 23.36700 23.43454 23.61105 23.89343 23.92298 Alpha virt. eigenvalues -- 44.51730 44.63052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.852027 -0.063744 -0.026829 0.004685 -0.010321 0.046687 2 C -0.063744 5.568950 0.009660 -0.033298 0.020268 0.108336 3 C -0.026829 0.009660 6.762764 0.330636 0.320567 -0.316090 4 H 0.004685 -0.033298 0.330636 0.447631 0.000399 -0.134135 5 H -0.010321 0.020268 0.320567 0.000399 0.343621 0.024339 6 C 0.046687 0.108336 -0.316090 -0.134135 0.024339 5.967847 7 O -0.006159 -0.003183 -0.020362 0.026627 -0.007313 -0.186299 8 H -0.077557 0.017052 0.006599 0.025301 -0.004285 -0.046926 9 C 0.002899 -0.005771 0.020538 -0.018360 -0.012729 -0.196338 10 H -0.000121 0.001887 -0.019738 -0.000118 -0.009595 -0.044167 11 H -0.000047 0.003962 -0.017185 -0.009907 0.004055 -0.028557 12 H 0.000078 -0.001597 0.007144 0.001076 -0.000490 -0.043690 13 C 0.021326 -0.401719 -0.177008 0.005675 -0.058752 -0.027471 14 H -0.001806 -0.029221 -0.002003 -0.003431 0.003206 -0.004087 15 H -0.004180 -0.027219 -0.012883 -0.005700 -0.002526 0.000386 16 H -0.021280 -0.029748 0.000435 -0.001688 0.002197 -0.001472 17 H -0.001069 -0.015175 -0.054991 -0.005094 0.008327 0.359917 7 8 9 10 11 12 1 O -0.006159 -0.077557 0.002899 -0.000121 -0.000047 0.000078 2 C -0.003183 0.017052 -0.005771 0.001887 0.003962 -0.001597 3 C -0.020362 0.006599 0.020538 -0.019738 -0.017185 0.007144 4 H 0.026627 0.025301 -0.018360 -0.000118 -0.009907 0.001076 5 H -0.007313 -0.004285 -0.012729 -0.009595 0.004055 -0.000490 6 C -0.186299 -0.046926 -0.196338 -0.044167 -0.028557 -0.043690 7 O 8.758774 0.179215 0.039903 -0.006411 -0.003041 -0.010309 8 H 0.179215 0.537784 -0.022125 -0.000915 -0.000979 0.003033 9 C 0.039903 -0.022125 6.355595 0.406862 0.408799 0.409822 10 H -0.006411 -0.000915 0.406862 0.317570 0.021808 0.022569 11 H -0.003041 -0.000979 0.408799 0.021808 0.308024 0.022369 12 H -0.010309 0.003033 0.409822 0.022569 0.022369 0.300604 13 C -0.001495 0.014828 -0.004566 0.000791 -0.000252 -0.000010 14 H -0.000162 -0.000245 -0.000407 -0.000015 0.000145 -0.000025 15 H -0.000044 -0.000719 0.000200 0.000005 0.000038 0.000010 16 H 0.000041 0.000493 -0.000098 0.000007 0.000011 -0.000006 17 H -0.108545 0.024964 -0.035593 -0.001918 -0.006018 -0.004123 13 14 15 16 17 1 O 0.021326 -0.001806 -0.004180 -0.021280 -0.001069 2 C -0.401719 -0.029221 -0.027219 -0.029748 -0.015175 3 C -0.177008 -0.002003 -0.012883 0.000435 -0.054991 4 H 0.005675 -0.003431 -0.005700 -0.001688 -0.005094 5 H -0.058752 0.003206 -0.002526 0.002197 0.008327 6 C -0.027471 -0.004087 0.000386 -0.001472 0.359917 7 O -0.001495 -0.000162 -0.000044 0.000041 -0.108545 8 H 0.014828 -0.000245 -0.000719 0.000493 0.024964 9 C -0.004566 -0.000407 0.000200 -0.000098 -0.035593 10 H 0.000791 -0.000015 0.000005 0.000007 -0.001918 11 H -0.000252 0.000145 0.000038 0.000011 -0.006018 12 H -0.000010 -0.000025 0.000010 -0.000006 -0.004123 13 C 6.574296 0.389030 0.395979 0.393662 -0.000732 14 H 0.389030 0.336171 0.012215 0.020335 -0.000303 15 H 0.395979 0.012215 0.321750 0.017978 0.000351 16 H 0.393662 0.020335 0.017978 0.322362 0.000825 17 H -0.000732 -0.000303 0.000351 0.000825 0.468123 Mulliken charges: 1 1 O -0.714587 2 C 0.880558 3 C -0.811253 4 H 0.369703 5 H 0.379033 6 C 0.521722 7 O -0.651236 8 H 0.344483 9 C -1.348629 10 H 0.311501 11 H 0.296776 12 H 0.293544 13 C -1.123580 14 H 0.280603 15 H 0.304360 16 H 0.295949 17 H 0.371055 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.714587 2 C 0.880558 3 C -0.062517 6 C 0.892776 7 O -0.306754 9 C -0.446808 13 C -0.242669 Electronic spatial extent (au): = 964.1677 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6212 Y= -4.7328 Z= 0.7893 Tot= 5.0647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4886 YY= -49.9526 ZZ= -42.6855 XY= -0.9176 XZ= -0.8620 YZ= 1.0861 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2203 YY= -4.2437 ZZ= 3.0234 XY= -0.9176 XZ= -0.8620 YZ= 1.0861 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9711 YYY= -53.8029 ZZZ= 6.0789 XYY= -1.6004 XXY= -31.1625 XXZ= 5.9130 XZZ= -1.5240 YZZ= -15.9306 YYZ= 3.8964 XYZ= -1.6656 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -837.5171 YYYY= -307.3894 ZZZZ= -86.9970 XXXY= 2.6907 XXXZ= -16.7449 YYYX= 9.8410 YYYZ= 10.9755 ZZZX= -13.4470 ZZZY= 13.3981 XXYY= -224.2457 XXZZ= -157.7929 YYZZ= -66.4669 XXYZ= 9.9200 YYXZ= -8.8605 ZZXY= 2.8949 N-N= 3.174881390495D+02 E-N=-1.445532897977D+03 KE= 3.453268416201D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.845 0.396 86.072 1.452 -1.377 72.886 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000063843 -0.000147263 0.000359522 2 6 0.000028232 0.000093206 0.000151640 3 6 -0.000009273 -0.000004348 0.000120478 4 1 0.000092393 -0.000132915 0.000160363 5 1 -0.000015147 0.000025604 0.000232876 6 6 -0.000043431 0.000038206 -0.000013929 7 8 0.000059792 -0.000014140 -0.000136052 8 1 -0.000088805 0.000007449 -0.000010386 9 6 -0.000039997 0.000009534 -0.000049417 10 1 0.000040820 -0.000063510 -0.000035209 11 1 -0.000053444 0.000051673 0.000022000 12 1 -0.000051899 0.000029453 -0.000143453 13 6 0.000027166 -0.000005263 -0.000109717 14 1 0.000219219 -0.000085619 -0.000153326 15 1 -0.000037189 0.000074582 -0.000175386 16 1 0.000066871 -0.000012823 -0.000182328 17 1 -0.000131464 0.000136174 -0.000037676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359522 RMS 0.000107446 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 40 Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09989 NET REACTION COORDINATE UP TO THIS POINT = 6.58640 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.504680 1.580468 -0.099903 2 6 0 1.408818 0.369515 -0.079247 3 6 0 0.096413 -0.310759 -0.403084 4 1 0 -0.020147 -0.302999 -1.492084 5 1 0 0.126769 -1.351905 -0.082548 6 6 0 -1.100021 0.407825 0.224260 7 8 0 -1.263090 1.702759 -0.331477 8 1 0 -0.394440 2.125984 -0.310593 9 6 0 -2.386833 -0.356392 -0.001808 10 1 0 -2.575611 -0.461266 -1.070902 11 1 0 -2.329275 -1.348480 0.444588 12 1 0 -3.221803 0.179598 0.447446 13 6 0 2.567900 -0.507316 0.288405 14 1 0 2.325910 -1.020764 1.221936 15 1 0 2.706387 -1.279788 -0.469151 16 1 0 3.473943 0.078176 0.411071 17 1 0 -0.919601 0.495344 1.303088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214917 0.000000 3 C 2.377367 1.513291 0.000000 4 H 2.794766 2.119039 1.095248 0.000000 5 H 3.240024 2.146380 1.089793 1.763116 0.000000 6 C 2.874829 2.527422 1.530157 2.148776 2.166978 7 O 2.780132 2.996707 2.430562 2.629635 3.365211 8 H 1.987117 2.527933 2.487410 2.726898 3.524113 9 C 4.347979 3.865217 2.515873 2.797316 2.704766 10 H 4.664793 4.189183 2.758323 2.594771 3.012132 11 H 4.855349 4.147198 2.771168 3.189953 2.511978 12 H 4.960007 4.664346 3.460406 3.774291 3.720124 13 C 2.374882 1.499157 2.573915 3.147995 2.609609 14 H 3.031186 2.113530 2.848764 3.658562 2.578286 15 H 3.124342 2.134458 2.784842 3.071563 2.609424 16 H 2.529027 2.142436 3.495973 3.996994 3.673196 17 H 3.003833 2.710760 2.143154 3.042919 2.535193 6 7 8 9 10 6 C 0.000000 7 O 1.418552 0.000000 8 H 1.932869 0.966493 0.000000 9 C 1.513611 2.368878 3.197994 0.000000 10 H 2.147121 2.636753 3.468348 1.090687 0.000000 11 H 2.155045 3.324017 4.047936 1.089414 1.773286 12 H 2.145660 2.600634 3.515255 1.089169 1.770212 13 C 3.780905 4.466002 4.008556 4.965519 5.320295 14 H 3.843597 4.765669 4.432942 4.914152 5.440134 15 H 4.221091 4.967021 4.608639 5.197303 5.378809 16 H 4.589632 5.062622 4.436069 5.891351 6.251748 17 H 1.097306 2.060980 2.353454 2.140322 3.048492 11 12 13 14 15 11 H 0.000000 12 H 1.769643 0.000000 13 C 4.971345 5.832478 0.000000 14 H 4.731006 5.728684 1.092551 0.000000 15 H 5.118352 6.173605 1.090772 1.752607 0.000000 16 H 5.976103 6.696613 1.085708 1.784138 1.791089 17 H 2.474650 2.476278 3.767967 3.583088 4.409049 16 17 16 H 0.000000 17 H 4.502550 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0856222 1.6431681 1.3154437 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.4507390575 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.504680 1.580468 -0.099903 2 C 2 1.9255 1.100 1.408818 0.369515 -0.079247 3 C 3 1.9255 1.100 0.096413 -0.310759 -0.403084 4 H 4 1.4430 1.100 -0.020147 -0.302999 -1.492084 5 H 5 1.4430 1.100 0.126769 -1.351905 -0.082548 6 C 6 1.9255 1.100 -1.100021 0.407825 0.224260 7 O 7 1.7500 1.100 -1.263090 1.702759 -0.331477 8 H 8 1.4430 1.100 -0.394440 2.125984 -0.310593 9 C 9 1.9255 1.100 -2.386833 -0.356392 -0.001808 10 H 10 1.4430 1.100 -2.575611 -0.461266 -1.070902 11 H 11 1.4430 1.100 -2.329275 -1.348480 0.444588 12 H 12 1.4430 1.100 -3.221803 0.179598 0.447446 13 C 13 1.9255 1.100 2.567900 -0.507316 0.288405 14 H 14 1.4430 1.100 2.325910 -1.020764 1.221936 15 H 15 1.4430 1.100 2.706387 -1.279788 -0.469151 16 H 16 1.4430 1.100 3.473943 0.078176 0.411071 17 H 17 1.4430 1.100 -0.919601 0.495344 1.303088 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.82D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001569 -0.000158 0.002993 Rot= 0.999999 -0.001070 0.001046 -0.000126 Ang= -0.17 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5298723. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1321. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1308 369. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 1311. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1325 905. Error on total polarization charges = 0.01158 SCF Done: E(RM062X) = -346.998965200 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10457168D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63523 -19.61884 -10.64455 -10.59478 -10.54597 Alpha occ. eigenvalues -- -10.54249 -10.52531 -1.18846 -1.14302 -0.89806 Alpha occ. eigenvalues -- -0.85153 -0.79957 -0.68453 -0.63209 -0.59945 Alpha occ. eigenvalues -- -0.55769 -0.55475 -0.52802 -0.50330 -0.48724 Alpha occ. eigenvalues -- -0.46181 -0.45630 -0.44938 -0.43788 -0.42706 Alpha occ. eigenvalues -- -0.40835 -0.35027 -0.33378 Alpha virt. eigenvalues -- 0.00739 0.01418 0.03156 0.03449 0.04145 Alpha virt. eigenvalues -- 0.05718 0.06040 0.07027 0.07855 0.08207 Alpha virt. eigenvalues -- 0.09237 0.09956 0.10982 0.12026 0.12904 Alpha virt. eigenvalues -- 0.13611 0.13984 0.14870 0.15672 0.16568 Alpha virt. eigenvalues -- 0.17170 0.17735 0.19286 0.19528 0.20980 Alpha virt. eigenvalues -- 0.21235 0.21704 0.22529 0.23185 0.23696 Alpha virt. eigenvalues -- 0.24596 0.24750 0.25638 0.26061 0.26781 Alpha virt. eigenvalues -- 0.27070 0.27304 0.28137 0.28525 0.28916 Alpha virt. eigenvalues -- 0.29881 0.30178 0.30724 0.31346 0.31389 Alpha virt. eigenvalues -- 0.31538 0.32092 0.32442 0.32809 0.34242 Alpha virt. eigenvalues -- 0.34708 0.35055 0.35710 0.36644 0.36894 Alpha virt. eigenvalues -- 0.37817 0.38157 0.38686 0.39411 0.39918 Alpha virt. eigenvalues -- 0.40986 0.41400 0.42479 0.42763 0.43010 Alpha virt. eigenvalues -- 0.43268 0.43743 0.44803 0.45829 0.45916 Alpha virt. eigenvalues -- 0.46516 0.47411 0.47976 0.48466 0.49054 Alpha virt. eigenvalues -- 0.49943 0.50284 0.50976 0.51228 0.52424 Alpha virt. eigenvalues -- 0.54045 0.54714 0.56165 0.56300 0.57082 Alpha virt. eigenvalues -- 0.58494 0.58877 0.59483 0.60226 0.61747 Alpha virt. eigenvalues -- 0.62600 0.63105 0.63822 0.65243 0.65406 Alpha virt. eigenvalues -- 0.67315 0.68124 0.68914 0.69325 0.70027 Alpha virt. eigenvalues -- 0.71012 0.71437 0.72324 0.72500 0.73703 Alpha virt. eigenvalues -- 0.73935 0.74457 0.75213 0.75492 0.76506 Alpha virt. eigenvalues -- 0.76576 0.77490 0.77832 0.79390 0.80688 Alpha virt. eigenvalues -- 0.81599 0.81881 0.83831 0.84099 0.87229 Alpha virt. eigenvalues -- 0.88644 0.89120 0.89714 0.91462 0.92556 Alpha virt. eigenvalues -- 0.94984 0.95904 0.97370 0.97609 0.99589 Alpha virt. eigenvalues -- 1.01574 1.02884 1.04082 1.05647 1.07716 Alpha virt. eigenvalues -- 1.08698 1.10931 1.11308 1.12345 1.14128 Alpha virt. eigenvalues -- 1.15440 1.17478 1.18660 1.20698 1.21742 Alpha virt. eigenvalues -- 1.23421 1.24002 1.25222 1.25716 1.27010 Alpha virt. eigenvalues -- 1.28036 1.28965 1.30829 1.31656 1.32335 Alpha virt. eigenvalues -- 1.34733 1.36439 1.37738 1.37995 1.39112 Alpha virt. eigenvalues -- 1.40320 1.41641 1.44738 1.46449 1.46966 Alpha virt. eigenvalues -- 1.47659 1.49251 1.52512 1.53973 1.55666 Alpha virt. eigenvalues -- 1.55783 1.58419 1.61288 1.61433 1.64880 Alpha virt. eigenvalues -- 1.65457 1.67029 1.67183 1.67906 1.69103 Alpha virt. eigenvalues -- 1.69773 1.70669 1.72432 1.75026 1.76747 Alpha virt. eigenvalues -- 1.77617 1.78860 1.84375 1.88212 1.88837 Alpha virt. eigenvalues -- 1.91706 1.93613 1.95354 1.96323 1.99640 Alpha virt. eigenvalues -- 2.04521 2.05604 2.09170 2.11856 2.14022 Alpha virt. eigenvalues -- 2.15399 2.17995 2.19501 2.21792 2.23661 Alpha virt. eigenvalues -- 2.27795 2.32058 2.33618 2.34856 2.39066 Alpha virt. eigenvalues -- 2.43519 2.45761 2.50004 2.56307 2.59314 Alpha virt. eigenvalues -- 2.61932 2.65927 2.69767 2.72152 2.72255 Alpha virt. eigenvalues -- 2.75433 2.75868 2.79947 2.81804 2.82479 Alpha virt. eigenvalues -- 2.85109 2.87096 2.88749 2.90211 2.91211 Alpha virt. eigenvalues -- 2.93931 2.94728 2.95612 2.97620 2.98248 Alpha virt. eigenvalues -- 3.00287 3.03939 3.04782 3.06561 3.06895 Alpha virt. eigenvalues -- 3.08743 3.09275 3.10911 3.11664 3.12473 Alpha virt. eigenvalues -- 3.13799 3.16302 3.18935 3.19202 3.21138 Alpha virt. eigenvalues -- 3.23109 3.23644 3.26200 3.28067 3.28463 Alpha virt. eigenvalues -- 3.29404 3.30119 3.33068 3.34883 3.35192 Alpha virt. eigenvalues -- 3.38944 3.39831 3.40566 3.42864 3.43303 Alpha virt. eigenvalues -- 3.44825 3.47311 3.47803 3.48174 3.51290 Alpha virt. eigenvalues -- 3.52937 3.53439 3.54925 3.55466 3.57154 Alpha virt. eigenvalues -- 3.57857 3.59996 3.60890 3.63626 3.64107 Alpha virt. eigenvalues -- 3.64886 3.67921 3.69121 3.72349 3.73901 Alpha virt. eigenvalues -- 3.76253 3.79039 3.82107 3.85117 3.86816 Alpha virt. eigenvalues -- 3.88183 3.90798 3.91556 3.94771 3.94990 Alpha virt. eigenvalues -- 3.96916 3.98132 3.98895 4.01235 4.02139 Alpha virt. eigenvalues -- 4.03910 4.05035 4.06366 4.08923 4.09136 Alpha virt. eigenvalues -- 4.10621 4.10773 4.12165 4.13537 4.15259 Alpha virt. eigenvalues -- 4.15928 4.16866 4.19010 4.20725 4.22976 Alpha virt. eigenvalues -- 4.25364 4.26132 4.28399 4.30308 4.31647 Alpha virt. eigenvalues -- 4.35338 4.35628 4.37679 4.40694 4.43073 Alpha virt. eigenvalues -- 4.43770 4.48997 4.50184 4.51441 4.56756 Alpha virt. eigenvalues -- 4.59596 4.61255 4.63469 4.68224 4.69072 Alpha virt. eigenvalues -- 4.69624 4.71761 4.76971 4.77394 4.77645 Alpha virt. eigenvalues -- 4.80338 4.83409 4.85806 4.86617 4.87903 Alpha virt. eigenvalues -- 4.92630 5.01332 5.03880 5.05085 5.06352 Alpha virt. eigenvalues -- 5.08143 5.12464 5.13097 5.16773 5.19979 Alpha virt. eigenvalues -- 5.23290 5.24837 5.25155 5.26252 5.30029 Alpha virt. eigenvalues -- 5.31675 5.32612 5.35124 5.35988 5.36550 Alpha virt. eigenvalues -- 5.41100 5.42393 5.44637 5.48496 5.50438 Alpha virt. eigenvalues -- 5.55460 5.59024 5.60352 5.61500 5.66047 Alpha virt. eigenvalues -- 5.66510 5.67752 5.71578 5.72230 5.73689 Alpha virt. eigenvalues -- 5.79856 5.85412 5.99777 6.17050 6.20659 Alpha virt. eigenvalues -- 6.42107 6.52352 6.56180 6.58793 6.66299 Alpha virt. eigenvalues -- 6.73949 6.83101 6.88488 6.93267 6.97470 Alpha virt. eigenvalues -- 7.14855 7.23934 7.27989 7.44515 7.63768 Alpha virt. eigenvalues -- 23.36707 23.43466 23.61044 23.89363 23.92273 Alpha virt. eigenvalues -- 44.51736 44.63109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.854644 -0.064347 -0.023747 0.004847 -0.010092 0.044966 2 C -0.064347 5.562349 0.015775 -0.031991 0.019816 0.104550 3 C -0.023747 0.015775 6.754283 0.330891 0.316624 -0.313536 4 H 0.004847 -0.031991 0.330891 0.449803 0.000353 -0.136975 5 H -0.010092 0.019816 0.316624 0.000353 0.342354 0.025136 6 C 0.044966 0.104550 -0.313536 -0.136975 0.025136 5.977318 7 O -0.006582 -0.004166 -0.015863 0.027045 -0.007430 -0.190517 8 H -0.077962 0.016719 0.006935 0.025205 -0.004228 -0.046442 9 C 0.002927 -0.005058 0.019063 -0.017123 -0.012504 -0.199929 10 H -0.000165 0.002080 -0.020183 -0.000282 -0.009605 -0.044150 11 H -0.000025 0.003829 -0.016587 -0.009702 0.004224 -0.029059 12 H 0.000067 -0.001583 0.007112 0.001082 -0.000492 -0.043795 13 C 0.017346 -0.401096 -0.176375 0.004534 -0.056246 -0.026398 14 H -0.002236 -0.027610 -0.002542 -0.003426 0.003207 -0.003777 15 H -0.003901 -0.027941 -0.012694 -0.005814 -0.002340 0.000452 16 H -0.020154 -0.032150 0.000053 -0.001786 0.002153 -0.001448 17 H -0.000611 -0.015233 -0.055972 -0.005573 0.008687 0.359860 7 8 9 10 11 12 1 O -0.006582 -0.077962 0.002927 -0.000165 -0.000025 0.000067 2 C -0.004166 0.016719 -0.005058 0.002080 0.003829 -0.001583 3 C -0.015863 0.006935 0.019063 -0.020183 -0.016587 0.007112 4 H 0.027045 0.025205 -0.017123 -0.000282 -0.009702 0.001082 5 H -0.007430 -0.004228 -0.012504 -0.009605 0.004224 -0.000492 6 C -0.190517 -0.046442 -0.199929 -0.044150 -0.029059 -0.043795 7 O 8.758843 0.180385 0.040009 -0.006510 -0.003003 -0.010371 8 H 0.180385 0.536636 -0.022152 -0.000862 -0.001000 0.003056 9 C 0.040009 -0.022152 6.359726 0.406788 0.408699 0.410014 10 H -0.006510 -0.000862 0.406788 0.317669 0.021730 0.022440 11 H -0.003003 -0.001000 0.408699 0.021730 0.307584 0.022563 12 H -0.010371 0.003056 0.410014 0.022440 0.022563 0.300646 13 C -0.001406 0.014856 -0.004620 0.000791 -0.000235 -0.000019 14 H -0.000150 -0.000252 -0.000406 -0.000016 0.000139 -0.000023 15 H -0.000061 -0.000708 0.000213 0.000005 0.000037 0.000010 16 H 0.000050 0.000498 -0.000100 0.000008 0.000010 -0.000006 17 H -0.108547 0.024885 -0.034918 -0.001916 -0.005993 -0.004207 13 14 15 16 17 1 O 0.017346 -0.002236 -0.003901 -0.020154 -0.000611 2 C -0.401096 -0.027610 -0.027941 -0.032150 -0.015233 3 C -0.176375 -0.002542 -0.012694 0.000053 -0.055972 4 H 0.004534 -0.003426 -0.005814 -0.001786 -0.005573 5 H -0.056246 0.003207 -0.002340 0.002153 0.008687 6 C -0.026398 -0.003777 0.000452 -0.001448 0.359860 7 O -0.001406 -0.000150 -0.000061 0.000050 -0.108547 8 H 0.014856 -0.000252 -0.000708 0.000498 0.024885 9 C -0.004620 -0.000406 0.000213 -0.000100 -0.034918 10 H 0.000791 -0.000016 0.000005 0.000008 -0.001916 11 H -0.000235 0.000139 0.000037 0.000010 -0.005993 12 H -0.000019 -0.000023 0.000010 -0.000006 -0.004207 13 C 6.577927 0.388166 0.395878 0.396126 -0.001009 14 H 0.388166 0.335983 0.012246 0.019983 -0.000289 15 H 0.395878 0.012246 0.321496 0.018158 0.000355 16 H 0.396126 0.019983 0.018158 0.322557 0.000809 17 H -0.001009 -0.000289 0.000355 0.000809 0.467731 Mulliken charges: 1 1 O -0.714976 2 C 0.886057 3 C -0.813237 4 H 0.368912 5 H 0.380382 6 C 0.523745 7 O -0.651726 8 H 0.344431 9 C -1.350630 10 H 0.312177 11 H 0.296790 12 H 0.293505 13 C -1.128221 14 H 0.281001 15 H 0.304608 16 H 0.295240 17 H 0.371941 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.714976 2 C 0.886057 3 C -0.063942 6 C 0.895686 7 O -0.307295 9 C -0.448158 13 C -0.247372 Electronic spatial extent (au): = 964.8632 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6316 Y= -4.7281 Z= 0.7754 Tot= 5.0615 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4546 YY= -49.9293 ZZ= -42.7037 XY= -0.9150 XZ= -0.9739 YZ= 1.0479 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2413 YY= -4.2334 ZZ= 2.9922 XY= -0.9150 XZ= -0.9739 YZ= 1.0479 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1770 YYY= -53.7233 ZZZ= 5.7980 XYY= -1.5771 XXY= -31.1056 XXZ= 5.7333 XZZ= -1.4291 YZZ= -15.9756 YYZ= 3.7455 XYZ= -1.8949 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -838.7868 YYYY= -307.4337 ZZZZ= -86.4466 XXXY= 3.2239 XXXZ= -17.8585 YYYX= 10.2236 YYYZ= 10.3197 ZZZX= -14.3292 ZZZY= 12.9821 XXYY= -224.4698 XXZZ= -157.9813 YYZZ= -66.3301 XXYZ= 9.5472 YYXZ= -9.4932 ZZXY= 3.0599 N-N= 3.174507390575D+02 E-N=-1.445460763124D+03 KE= 3.453256750205D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.796 0.373 86.108 1.477 -1.216 72.883 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000065026 -0.000303370 0.000379193 2 6 0.000064537 0.000184397 0.000161386 3 6 -0.000018126 0.000002241 0.000107403 4 1 0.000097594 -0.000140096 0.000200924 5 1 -0.000018021 0.000041635 0.000241096 6 6 -0.000038504 0.000041491 -0.000009428 7 8 0.000135160 -0.000022161 -0.000127602 8 1 -0.000143363 -0.000005949 -0.000015515 9 6 -0.000048292 0.000005452 -0.000055627 10 1 0.000044627 -0.000064795 -0.000020824 11 1 -0.000057834 0.000062904 0.000018190 12 1 -0.000041883 0.000022490 -0.000154294 13 6 -0.000011583 0.000007813 -0.000112151 14 1 0.000232259 -0.000064521 -0.000199666 15 1 -0.000050792 0.000100873 -0.000156951 16 1 0.000056719 -0.000010158 -0.000192608 17 1 -0.000137473 0.000141753 -0.000063527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379193 RMS 0.000123857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 40 Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 6.68636 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.500348 1.580664 -0.074797 2 6 0 1.408142 0.369315 -0.068431 3 6 0 0.096417 -0.311906 -0.392783 4 1 0 -0.013761 -0.312804 -1.482632 5 1 0 0.125782 -1.351035 -0.065362 6 6 0 -1.103386 0.410317 0.222894 7 8 0 -1.263693 1.701663 -0.342180 8 1 0 -0.396767 2.127675 -0.311047 9 6 0 -2.388885 -0.355485 -0.005190 10 1 0 -2.572735 -0.465867 -1.074595 11 1 0 -2.332967 -1.345337 0.446366 12 1 0 -3.226163 0.182324 0.437534 13 6 0 2.572439 -0.508411 0.280471 14 1 0 2.341063 -1.027895 1.213355 15 1 0 2.704094 -1.275881 -0.483301 16 1 0 3.478841 0.077669 0.397666 17 1 0 -0.928768 0.504996 1.302033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214870 0.000000 3 C 2.377806 1.513238 0.000000 4 H 2.803524 2.118268 1.095405 0.000000 5 H 3.237959 2.145707 1.089888 1.762399 0.000000 6 C 2.870150 2.528699 1.529768 2.149187 2.167097 7 O 2.779578 2.998131 2.430415 2.630786 3.365447 8 H 1.988486 2.531479 2.490274 2.734089 3.526307 9 C 4.345072 3.866102 2.515721 2.797476 2.705235 10 H 4.666679 4.190140 2.759156 2.595818 3.013979 11 H 4.850505 4.147402 2.770209 3.188397 2.511444 12 H 4.955577 4.665592 3.460235 3.775144 3.720166 13 C 2.374833 1.499241 2.573435 3.136116 2.610698 14 H 3.028319 2.113176 2.851448 3.650328 2.578179 15 H 3.126616 2.135012 2.781622 3.051707 2.613046 16 H 2.529160 2.142452 3.495336 3.985757 3.674043 17 H 2.992211 2.712513 2.142600 3.043089 2.535094 6 7 8 9 10 6 C 0.000000 7 O 1.418655 0.000000 8 H 1.932284 0.966445 0.000000 9 C 1.513599 2.368856 3.198150 0.000000 10 H 2.147129 2.635946 3.470490 1.090694 0.000000 11 H 2.155025 3.324058 4.047760 1.089421 1.773211 12 H 2.145748 2.601468 3.514292 1.089163 1.770212 13 C 3.789335 4.470797 4.014352 4.971893 5.320792 14 H 3.861825 4.781678 4.447149 4.930456 5.449404 15 H 4.223609 4.962762 4.607515 5.197514 5.371283 16 H 4.597608 5.067184 4.441299 5.897468 6.251764 17 H 1.097268 2.060976 2.349072 2.140374 3.048534 11 12 13 14 15 11 H 0.000000 12 H 1.769640 0.000000 13 C 4.979053 5.841709 0.000000 14 H 4.747168 5.749829 1.092552 0.000000 15 H 5.122606 6.175941 1.090729 1.752692 0.000000 16 H 5.983681 6.705939 1.085721 1.783860 1.791209 17 H 2.475414 2.475782 3.785371 3.612398 4.422287 16 17 16 H 0.000000 17 H 4.519680 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0970237 1.6411126 1.3139264 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.4240992039 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.500348 1.580664 -0.074797 2 C 2 1.9255 1.100 1.408142 0.369315 -0.068431 3 C 3 1.9255 1.100 0.096417 -0.311906 -0.392783 4 H 4 1.4430 1.100 -0.013761 -0.312804 -1.482632 5 H 5 1.4430 1.100 0.125782 -1.351035 -0.065362 6 C 6 1.9255 1.100 -1.103386 0.410317 0.222894 7 O 7 1.7500 1.100 -1.263693 1.701663 -0.342180 8 H 8 1.4430 1.100 -0.396767 2.127675 -0.311047 9 C 9 1.9255 1.100 -2.388885 -0.355485 -0.005190 10 H 10 1.4430 1.100 -2.572735 -0.465867 -1.074595 11 H 11 1.4430 1.100 -2.332967 -1.345337 0.446366 12 H 12 1.4430 1.100 -3.226163 0.182324 0.437534 13 C 13 1.9255 1.100 2.572439 -0.508411 0.280471 14 H 14 1.4430 1.100 2.341063 -1.027895 1.213355 15 H 15 1.4430 1.100 2.704094 -1.275881 -0.483301 16 H 16 1.4430 1.100 3.478841 0.077669 0.397666 17 H 17 1.4430 1.100 -0.928768 0.504996 1.302033 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.80D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001459 -0.000292 0.003004 Rot= 0.999999 -0.001055 0.001042 -0.000119 Ang= -0.17 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5314683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1317. Iteration 1 A*A^-1 deviation from orthogonality is 1.41D-15 for 1103 214. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1317. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-15 for 1233 105. Error on total polarization charges = 0.01157 SCF Done: E(RM062X) = -346.999042483 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10178815D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63521 -19.61877 -10.64453 -10.59457 -10.54597 Alpha occ. eigenvalues -- -10.54244 -10.52527 -1.18844 -1.14293 -0.89804 Alpha occ. eigenvalues -- -0.85154 -0.79951 -0.68446 -0.63199 -0.59946 Alpha occ. eigenvalues -- -0.55767 -0.55466 -0.52811 -0.50323 -0.48707 Alpha occ. eigenvalues -- -0.46189 -0.45626 -0.44932 -0.43774 -0.42712 Alpha occ. eigenvalues -- -0.40828 -0.35025 -0.33377 Alpha virt. eigenvalues -- 0.00751 0.01420 0.03151 0.03442 0.04166 Alpha virt. eigenvalues -- 0.05707 0.06030 0.07020 0.07885 0.08203 Alpha virt. eigenvalues -- 0.09235 0.09947 0.10995 0.12014 0.12933 Alpha virt. eigenvalues -- 0.13596 0.13978 0.14886 0.15624 0.16639 Alpha virt. eigenvalues -- 0.17149 0.17734 0.19229 0.19562 0.21028 Alpha virt. eigenvalues -- 0.21263 0.21708 0.22535 0.23169 0.23661 Alpha virt. eigenvalues -- 0.24593 0.24731 0.25595 0.26056 0.26776 Alpha virt. eigenvalues -- 0.27054 0.27309 0.28143 0.28547 0.28906 Alpha virt. eigenvalues -- 0.29893 0.30144 0.30727 0.31393 0.31427 Alpha virt. eigenvalues -- 0.31511 0.32071 0.32431 0.32819 0.34252 Alpha virt. eigenvalues -- 0.34750 0.35079 0.35676 0.36611 0.36827 Alpha virt. eigenvalues -- 0.37820 0.38166 0.38682 0.39407 0.39901 Alpha virt. eigenvalues -- 0.41019 0.41363 0.42488 0.42714 0.43028 Alpha virt. eigenvalues -- 0.43312 0.43760 0.44859 0.45812 0.45924 Alpha virt. eigenvalues -- 0.46471 0.47479 0.47950 0.48457 0.49017 Alpha virt. eigenvalues -- 0.49985 0.50291 0.50980 0.51266 0.52407 Alpha virt. eigenvalues -- 0.54027 0.54702 0.56117 0.56291 0.57160 Alpha virt. eigenvalues -- 0.58434 0.58899 0.59439 0.60191 0.61718 Alpha virt. eigenvalues -- 0.62566 0.63109 0.63918 0.65242 0.65453 Alpha virt. eigenvalues -- 0.67306 0.68147 0.68945 0.69384 0.69982 Alpha virt. eigenvalues -- 0.71024 0.71456 0.72309 0.72499 0.73693 Alpha virt. eigenvalues -- 0.73940 0.74461 0.75226 0.75453 0.76568 Alpha virt. eigenvalues -- 0.76610 0.77563 0.77824 0.79400 0.80750 Alpha virt. eigenvalues -- 0.81560 0.81862 0.83823 0.84154 0.87246 Alpha virt. eigenvalues -- 0.88682 0.89183 0.89569 0.91442 0.92595 Alpha virt. eigenvalues -- 0.94938 0.95735 0.97376 0.97543 0.99625 Alpha virt. eigenvalues -- 1.01527 1.02997 1.04146 1.05719 1.07707 Alpha virt. eigenvalues -- 1.08711 1.11123 1.11330 1.12144 1.14109 Alpha virt. eigenvalues -- 1.15419 1.17510 1.18694 1.20645 1.21726 Alpha virt. eigenvalues -- 1.23358 1.23988 1.25260 1.25668 1.27027 Alpha virt. eigenvalues -- 1.27912 1.28945 1.30774 1.31603 1.32312 Alpha virt. eigenvalues -- 1.34694 1.36426 1.37749 1.37914 1.39231 Alpha virt. eigenvalues -- 1.40296 1.41644 1.44712 1.46415 1.47024 Alpha virt. eigenvalues -- 1.47623 1.49405 1.52543 1.54077 1.55643 Alpha virt. eigenvalues -- 1.55827 1.58460 1.61229 1.61569 1.64884 Alpha virt. eigenvalues -- 1.65495 1.66954 1.67124 1.68002 1.69119 Alpha virt. eigenvalues -- 1.69830 1.70694 1.72466 1.74944 1.76717 Alpha virt. eigenvalues -- 1.77628 1.78866 1.84332 1.88160 1.88860 Alpha virt. eigenvalues -- 1.91713 1.93602 1.95309 1.96441 1.99533 Alpha virt. eigenvalues -- 2.04599 2.05630 2.09146 2.11699 2.13973 Alpha virt. eigenvalues -- 2.15543 2.17981 2.19358 2.21658 2.23664 Alpha virt. eigenvalues -- 2.27757 2.31994 2.33799 2.34918 2.39257 Alpha virt. eigenvalues -- 2.43502 2.45913 2.50055 2.56249 2.59197 Alpha virt. eigenvalues -- 2.61956 2.65973 2.69740 2.72172 2.72231 Alpha virt. eigenvalues -- 2.75527 2.75868 2.79935 2.81663 2.82597 Alpha virt. eigenvalues -- 2.85164 2.86942 2.88752 2.90148 2.91343 Alpha virt. eigenvalues -- 2.93866 2.94700 2.95651 2.97692 2.98221 Alpha virt. eigenvalues -- 3.00250 3.03857 3.04744 3.06605 3.07055 Alpha virt. eigenvalues -- 3.08761 3.09208 3.10665 3.11639 3.12537 Alpha virt. eigenvalues -- 3.13773 3.16244 3.18851 3.19231 3.21160 Alpha virt. eigenvalues -- 3.23048 3.23620 3.26248 3.27978 3.28571 Alpha virt. eigenvalues -- 3.29361 3.29984 3.33001 3.34917 3.35188 Alpha virt. eigenvalues -- 3.38957 3.39965 3.40531 3.42885 3.43409 Alpha virt. eigenvalues -- 3.44876 3.47333 3.47667 3.48149 3.51413 Alpha virt. eigenvalues -- 3.52965 3.53418 3.54926 3.55539 3.57067 Alpha virt. eigenvalues -- 3.57912 3.59817 3.60854 3.63611 3.64114 Alpha virt. eigenvalues -- 3.64896 3.67784 3.69128 3.72151 3.73728 Alpha virt. eigenvalues -- 3.76270 3.78975 3.82107 3.85142 3.86717 Alpha virt. eigenvalues -- 3.88255 3.90856 3.91584 3.94934 3.95002 Alpha virt. eigenvalues -- 3.96911 3.98014 3.98951 4.01289 4.02182 Alpha virt. eigenvalues -- 4.03729 4.05186 4.06350 4.08978 4.09335 Alpha virt. eigenvalues -- 4.10625 4.10816 4.12180 4.13418 4.15300 Alpha virt. eigenvalues -- 4.16033 4.16831 4.18863 4.20836 4.23035 Alpha virt. eigenvalues -- 4.25377 4.26153 4.28536 4.30290 4.31650 Alpha virt. eigenvalues -- 4.35391 4.35591 4.37699 4.40700 4.43072 Alpha virt. eigenvalues -- 4.43749 4.48985 4.50231 4.51485 4.56915 Alpha virt. eigenvalues -- 4.59533 4.61240 4.63459 4.68114 4.69091 Alpha virt. eigenvalues -- 4.69663 4.71722 4.76903 4.77521 4.77550 Alpha virt. eigenvalues -- 4.80311 4.83420 4.85831 4.86694 4.87813 Alpha virt. eigenvalues -- 4.92658 5.01484 5.03785 5.05161 5.06238 Alpha virt. eigenvalues -- 5.08137 5.12493 5.13158 5.16792 5.20061 Alpha virt. eigenvalues -- 5.23373 5.24871 5.25192 5.26190 5.29932 Alpha virt. eigenvalues -- 5.31650 5.32565 5.35106 5.35909 5.36599 Alpha virt. eigenvalues -- 5.41149 5.42354 5.44743 5.48450 5.50335 Alpha virt. eigenvalues -- 5.55537 5.59044 5.60340 5.61455 5.66042 Alpha virt. eigenvalues -- 5.66443 5.67788 5.71682 5.72169 5.73745 Alpha virt. eigenvalues -- 5.79934 5.85521 5.99742 6.16899 6.20829 Alpha virt. eigenvalues -- 6.42098 6.52387 6.56102 6.58812 6.66306 Alpha virt. eigenvalues -- 6.74054 6.83084 6.88527 6.93310 6.97468 Alpha virt. eigenvalues -- 7.14878 7.23916 7.27966 7.44507 7.63726 Alpha virt. eigenvalues -- 23.36740 23.43508 23.61024 23.89421 23.92267 Alpha virt. eigenvalues -- 44.51751 44.63179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.857071 -0.065436 -0.020318 0.004988 -0.009837 0.043130 2 C -0.065436 5.557154 0.020703 -0.030661 0.019321 0.100836 3 C -0.020318 0.020703 6.747058 0.331319 0.312431 -0.310856 4 H 0.004988 -0.030661 0.331319 0.451648 0.000241 -0.139499 5 H -0.009837 0.019321 0.312431 0.000241 0.341373 0.025896 6 C 0.043130 0.100836 -0.310856 -0.139499 0.025896 5.986575 7 O -0.007012 -0.005108 -0.011150 0.027392 -0.007550 -0.195008 8 H -0.078026 0.016358 0.007195 0.025100 -0.004174 -0.045806 9 C 0.002983 -0.004401 0.017632 -0.015953 -0.012220 -0.203581 10 H -0.000210 0.002274 -0.020636 -0.000430 -0.009618 -0.044113 11 H -0.000005 0.003711 -0.015993 -0.009496 0.004393 -0.029578 12 H 0.000056 -0.001569 0.007066 0.001081 -0.000496 -0.043851 13 C 0.013310 -0.400632 -0.176015 0.003391 -0.053664 -0.025380 14 H -0.002678 -0.025975 -0.003060 -0.003418 0.003178 -0.003475 15 H -0.003628 -0.028662 -0.012480 -0.005950 -0.002106 0.000514 16 H -0.019030 -0.034528 -0.000318 -0.001877 0.002102 -0.001426 17 H -0.000177 -0.015094 -0.057153 -0.006026 0.008988 0.359781 7 8 9 10 11 12 1 O -0.007012 -0.078026 0.002983 -0.000210 -0.000005 0.000056 2 C -0.005108 0.016358 -0.004401 0.002274 0.003711 -0.001569 3 C -0.011150 0.007195 0.017632 -0.020636 -0.015993 0.007066 4 H 0.027392 0.025100 -0.015953 -0.000430 -0.009496 0.001081 5 H -0.007550 -0.004174 -0.012220 -0.009618 0.004393 -0.000496 6 C -0.195008 -0.045806 -0.203581 -0.044113 -0.029578 -0.043851 7 O 8.758994 0.181583 0.040127 -0.006611 -0.002971 -0.010423 8 H 0.181583 0.535335 -0.022196 -0.000811 -0.001019 0.003082 9 C 0.040127 -0.022196 6.364025 0.406685 0.408575 0.410182 10 H -0.006611 -0.000811 0.406685 0.317765 0.021649 0.022316 11 H -0.002971 -0.001019 0.408575 0.021649 0.307168 0.022750 12 H -0.010423 0.003082 0.410182 0.022316 0.022750 0.300696 13 C -0.001303 0.014845 -0.004691 0.000791 -0.000218 -0.000026 14 H -0.000138 -0.000262 -0.000404 -0.000017 0.000134 -0.000021 15 H -0.000079 -0.000696 0.000226 0.000006 0.000035 0.000010 16 H 0.000059 0.000500 -0.000101 0.000008 0.000010 -0.000006 17 H -0.108590 0.024868 -0.034228 -0.001907 -0.005963 -0.004308 13 14 15 16 17 1 O 0.013310 -0.002678 -0.003628 -0.019030 -0.000177 2 C -0.400632 -0.025975 -0.028662 -0.034528 -0.015094 3 C -0.176015 -0.003060 -0.012480 -0.000318 -0.057153 4 H 0.003391 -0.003418 -0.005950 -0.001877 -0.006026 5 H -0.053664 0.003178 -0.002106 0.002102 0.008988 6 C -0.025380 -0.003475 0.000514 -0.001426 0.359781 7 O -0.001303 -0.000138 -0.000079 0.000059 -0.108590 8 H 0.014845 -0.000262 -0.000696 0.000500 0.024868 9 C -0.004691 -0.000404 0.000226 -0.000101 -0.034228 10 H 0.000791 -0.000017 0.000006 0.000008 -0.001907 11 H -0.000218 0.000134 0.000035 0.000010 -0.005963 12 H -0.000026 -0.000021 0.000010 -0.000006 -0.004308 13 C 6.582277 0.387245 0.395682 0.398625 -0.001265 14 H 0.387245 0.335846 0.012274 0.019580 -0.000276 15 H 0.395682 0.012274 0.321289 0.018378 0.000359 16 H 0.398625 0.019580 0.018378 0.322777 0.000787 17 H -0.001265 -0.000276 0.000359 0.000787 0.467217 Mulliken charges: 1 1 O -0.715181 2 C 0.891708 3 C -0.815427 4 H 0.368149 5 H 0.381741 6 C 0.525842 7 O -0.652210 8 H 0.344125 9 C -1.352659 10 H 0.312861 11 H 0.296819 12 H 0.293462 13 C -1.132971 14 H 0.281468 15 H 0.304827 16 H 0.294458 17 H 0.372987 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.715181 2 C 0.891708 3 C -0.065537 6 C 0.898829 7 O -0.308086 9 C -0.449518 13 C -0.252216 Electronic spatial extent (au): = 965.4714 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6402 Y= -4.7219 Z= 0.7619 Tot= 5.0564 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4202 YY= -49.9002 ZZ= -42.7253 XY= -0.9134 XZ= -1.0850 YZ= 1.0096 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2617 YY= -4.2183 ZZ= 2.9566 XY= -0.9134 XZ= -1.0850 YZ= 1.0096 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3626 YYY= -53.6191 ZZZ= 5.5207 XYY= -1.5593 XXY= -31.0378 XXZ= 5.5537 XZZ= -1.3412 YZZ= -16.0229 YYZ= 3.5941 XYZ= -2.1223 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -839.9676 YYYY= -307.3649 ZZZZ= -85.9657 XXXY= 3.7309 XXXZ= -18.9555 YYYX= 10.5782 YYYZ= 9.6588 ZZZX= -15.1997 ZZZY= 12.5668 XXYY= -224.6447 XXZZ= -158.1693 YYZZ= -66.2016 XXYZ= 9.1724 YYXZ= -10.1175 ZZXY= 3.2118 N-N= 3.174240992039D+02 E-N=-1.445410940382D+03 KE= 3.453257327334D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.742 0.354 86.132 1.499 -1.055 72.879 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000066851 -0.000303897 0.000390941 2 6 0.000064204 0.000183811 0.000162489 3 6 -0.000017971 -0.000000877 0.000109335 4 1 0.000098892 -0.000148318 0.000207909 5 1 -0.000018740 0.000043699 0.000249359 6 6 -0.000039270 0.000042488 -0.000008716 7 8 0.000143692 -0.000024444 -0.000134704 8 1 -0.000145821 -0.000006711 -0.000015263 9 6 -0.000047806 0.000005945 -0.000056824 10 1 0.000046821 -0.000066801 -0.000021915 11 1 -0.000059255 0.000064286 0.000019264 12 1 -0.000041631 0.000024305 -0.000158545 13 6 -0.000012606 0.000010366 -0.000114681 14 1 0.000237124 -0.000064930 -0.000203558 15 1 -0.000055635 0.000103477 -0.000161191 16 1 0.000053552 -0.000008017 -0.000198629 17 1 -0.000138699 0.000145620 -0.000065269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390941 RMS 0.000126830 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 40 Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09989 NET REACTION COORDINATE UP TO THIS POINT = 6.78625 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.496037 1.580627 -0.049581 2 6 0 1.407432 0.369058 -0.057635 3 6 0 0.096422 -0.313129 -0.382505 4 1 0 -0.007428 -0.322810 -1.473080 5 1 0 0.124793 -1.350156 -0.048080 6 6 0 -1.106619 0.412745 0.221475 7 8 0 -1.264004 1.700415 -0.352993 8 1 0 -0.399023 2.129376 -0.311475 9 6 0 -2.390853 -0.354574 -0.008559 10 1 0 -2.569791 -0.470488 -1.078220 11 1 0 -2.336642 -1.342157 0.448165 12 1 0 -3.230374 0.185077 0.427609 13 6 0 2.576776 -0.509363 0.272516 14 1 0 2.356036 -1.034818 1.204639 15 1 0 2.701553 -1.271830 -0.497337 16 1 0 3.483457 0.077378 0.384223 17 1 0 -0.937772 0.514647 1.300838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214831 0.000000 3 C 2.378250 1.513165 0.000000 4 H 2.812442 2.117545 1.095551 0.000000 5 H 3.235707 2.144983 1.089986 1.761689 0.000000 6 C 2.865526 2.529875 1.529377 2.149600 2.167222 7 O 2.779251 2.999386 2.430224 2.631922 3.365666 8 H 1.990218 2.535041 2.493259 2.741512 3.528583 9 C 4.342188 3.866913 2.515569 2.797595 2.705775 10 H 4.668632 4.191030 2.759977 2.596810 3.015922 11 H 4.845601 4.147551 2.769244 3.186767 2.510973 12 H 4.951185 4.666750 3.460068 3.775970 3.720264 13 C 2.374826 1.499329 2.572881 3.124103 2.611884 14 H 3.025429 2.112830 2.854070 3.641854 2.578214 15 H 3.128940 2.135556 2.778309 3.031714 2.616804 16 H 2.529384 2.142474 3.494620 3.974419 3.674964 17 H 2.980499 2.714153 2.142059 3.043270 2.534978 6 7 8 9 10 6 C 0.000000 7 O 1.418759 0.000000 8 H 1.931722 0.966396 0.000000 9 C 1.513588 2.368839 3.198304 0.000000 10 H 2.147132 2.635119 3.472668 1.090701 0.000000 11 H 2.155000 3.324101 4.047587 1.089429 1.773137 12 H 2.145847 2.602345 3.513273 1.089157 1.770213 13 C 3.797405 4.475038 4.019872 4.977981 5.321010 14 H 3.879695 4.797125 4.461062 4.946467 5.458359 15 H 4.225714 4.957894 4.606117 5.197389 5.363454 16 H 4.605188 5.071106 4.446161 5.903251 6.251456 17 H 1.097232 2.060977 2.344601 2.140446 3.048588 11 12 13 14 15 11 H 0.000000 12 H 1.769639 0.000000 13 C 4.986590 5.850580 0.000000 14 H 4.763186 5.770607 1.092557 0.000000 15 H 5.126630 6.177852 1.090687 1.752791 0.000000 16 H 5.991053 6.714835 1.085732 1.783575 1.791335 17 H 2.476209 2.475312 3.802380 3.641329 4.435045 16 17 16 H 0.000000 17 H 4.536370 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1079369 1.6391188 1.3125714 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.3996529334 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.496037 1.580627 -0.049581 2 C 2 1.9255 1.100 1.407432 0.369058 -0.057635 3 C 3 1.9255 1.100 0.096422 -0.313129 -0.382505 4 H 4 1.4430 1.100 -0.007428 -0.322810 -1.473080 5 H 5 1.4430 1.100 0.124793 -1.350156 -0.048080 6 C 6 1.9255 1.100 -1.106619 0.412745 0.221475 7 O 7 1.7500 1.100 -1.264004 1.700415 -0.352993 8 H 8 1.4430 1.100 -0.399023 2.129376 -0.311475 9 C 9 1.9255 1.100 -2.390853 -0.354574 -0.008559 10 H 10 1.4430 1.100 -2.569791 -0.470488 -1.078220 11 H 11 1.4430 1.100 -2.336642 -1.342157 0.448165 12 H 12 1.4430 1.100 -3.230374 0.185077 0.427609 13 C 13 1.9255 1.100 2.576776 -0.509363 0.272516 14 H 14 1.4430 1.100 2.356036 -1.034818 1.204639 15 H 15 1.4430 1.100 2.701553 -1.271830 -0.497337 16 H 16 1.4430 1.100 3.483457 0.077378 0.384223 17 H 17 1.4430 1.100 -0.937772 0.514647 1.300838 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.78D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001386 -0.000377 0.003000 Rot= 0.999999 -0.001047 0.001049 -0.000114 Ang= -0.17 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5394843. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1326. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 1326 988. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1326. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1332 165. Error on total polarization charges = 0.01156 SCF Done: E(RM062X) = -346.999121955 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10109394D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63519 -19.61873 -10.64450 -10.59437 -10.54596 Alpha occ. eigenvalues -- -10.54239 -10.52523 -1.18840 -1.14287 -0.89802 Alpha occ. eigenvalues -- -0.85156 -0.79945 -0.68438 -0.63186 -0.59948 Alpha occ. eigenvalues -- -0.55764 -0.55458 -0.52820 -0.50315 -0.48689 Alpha occ. eigenvalues -- -0.46197 -0.45622 -0.44926 -0.43761 -0.42719 Alpha occ. eigenvalues -- -0.40821 -0.35025 -0.33376 Alpha virt. eigenvalues -- 0.00763 0.01421 0.03147 0.03435 0.04186 Alpha virt. eigenvalues -- 0.05697 0.06021 0.07012 0.07915 0.08199 Alpha virt. eigenvalues -- 0.09233 0.09938 0.11008 0.12002 0.12961 Alpha virt. eigenvalues -- 0.13581 0.13973 0.14900 0.15577 0.16708 Alpha virt. eigenvalues -- 0.17127 0.17736 0.19171 0.19596 0.21072 Alpha virt. eigenvalues -- 0.21291 0.21715 0.22534 0.23159 0.23624 Alpha virt. eigenvalues -- 0.24592 0.24710 0.25553 0.26053 0.26768 Alpha virt. eigenvalues -- 0.27038 0.27313 0.28144 0.28563 0.28902 Alpha virt. eigenvalues -- 0.29893 0.30122 0.30728 0.31440 0.31466 Alpha virt. eigenvalues -- 0.31488 0.32050 0.32421 0.32832 0.34255 Alpha virt. eigenvalues -- 0.34791 0.35105 0.35641 0.36575 0.36767 Alpha virt. eigenvalues -- 0.37816 0.38186 0.38678 0.39407 0.39882 Alpha virt. eigenvalues -- 0.41049 0.41334 0.42473 0.42690 0.43044 Alpha virt. eigenvalues -- 0.43352 0.43788 0.44914 0.45760 0.45963 Alpha virt. eigenvalues -- 0.46425 0.47536 0.47914 0.48459 0.48984 Alpha virt. eigenvalues -- 0.50020 0.50300 0.50994 0.51302 0.52397 Alpha virt. eigenvalues -- 0.54005 0.54690 0.56001 0.56346 0.57242 Alpha virt. eigenvalues -- 0.58372 0.58941 0.59378 0.60166 0.61692 Alpha virt. eigenvalues -- 0.62529 0.63103 0.64017 0.65247 0.65497 Alpha virt. eigenvalues -- 0.67298 0.68133 0.69006 0.69445 0.69937 Alpha virt. eigenvalues -- 0.71028 0.71466 0.72292 0.72497 0.73676 Alpha virt. eigenvalues -- 0.73942 0.74470 0.75235 0.75427 0.76620 Alpha virt. eigenvalues -- 0.76658 0.77626 0.77836 0.79411 0.80814 Alpha virt. eigenvalues -- 0.81517 0.81848 0.83804 0.84217 0.87251 Alpha virt. eigenvalues -- 0.88699 0.89223 0.89479 0.91423 0.92644 Alpha virt. eigenvalues -- 0.94888 0.95571 0.97303 0.97562 0.99666 Alpha virt. eigenvalues -- 1.01461 1.03116 1.04202 1.05797 1.07687 Alpha virt. eigenvalues -- 1.08726 1.11208 1.11433 1.11975 1.14090 Alpha virt. eigenvalues -- 1.15392 1.17538 1.18726 1.20586 1.21711 Alpha virt. eigenvalues -- 1.23308 1.23983 1.25245 1.25658 1.27033 Alpha virt. eigenvalues -- 1.27769 1.28953 1.30702 1.31559 1.32290 Alpha virt. eigenvalues -- 1.34663 1.36417 1.37740 1.37846 1.39332 Alpha virt. eigenvalues -- 1.40281 1.41648 1.44668 1.46351 1.47074 Alpha virt. eigenvalues -- 1.47629 1.49556 1.52575 1.54155 1.55623 Alpha virt. eigenvalues -- 1.55902 1.58520 1.61167 1.61713 1.64885 Alpha virt. eigenvalues -- 1.65515 1.66887 1.67060 1.68095 1.69132 Alpha virt. eigenvalues -- 1.69896 1.70715 1.72498 1.74862 1.76678 Alpha virt. eigenvalues -- 1.77638 1.78870 1.84285 1.88093 1.88902 Alpha virt. eigenvalues -- 1.91717 1.93587 1.95257 1.96560 1.99444 Alpha virt. eigenvalues -- 2.04684 2.05647 2.09129 2.11536 2.13930 Alpha virt. eigenvalues -- 2.15697 2.17948 2.19232 2.21530 2.23667 Alpha virt. eigenvalues -- 2.27726 2.31927 2.33973 2.34991 2.39439 Alpha virt. eigenvalues -- 2.43472 2.46079 2.50111 2.56184 2.59048 Alpha virt. eigenvalues -- 2.61990 2.66015 2.69677 2.72159 2.72294 Alpha virt. eigenvalues -- 2.75608 2.75879 2.79928 2.81516 2.82698 Alpha virt. eigenvalues -- 2.85237 2.86792 2.88756 2.90078 2.91488 Alpha virt. eigenvalues -- 2.93798 2.94669 2.95695 2.97755 2.98188 Alpha virt. eigenvalues -- 3.00207 3.03751 3.04712 3.06597 3.07251 Alpha virt. eigenvalues -- 3.08784 3.09149 3.10409 3.11633 3.12613 Alpha virt. eigenvalues -- 3.13757 3.16174 3.18744 3.19285 3.21176 Alpha virt. eigenvalues -- 3.22987 3.23596 3.26285 3.27906 3.28655 Alpha virt. eigenvalues -- 3.29322 3.29842 3.32953 3.34947 3.35206 Alpha virt. eigenvalues -- 3.38968 3.40118 3.40494 3.42912 3.43512 Alpha virt. eigenvalues -- 3.44930 3.47340 3.47533 3.48160 3.51537 Alpha virt. eigenvalues -- 3.52984 3.53408 3.54920 3.55605 3.56975 Alpha virt. eigenvalues -- 3.57966 3.59648 3.60812 3.63548 3.64140 Alpha virt. eigenvalues -- 3.64925 3.67642 3.69144 3.71909 3.73575 Alpha virt. eigenvalues -- 3.76287 3.78912 3.82120 3.85167 3.86624 Alpha virt. eigenvalues -- 3.88331 3.90894 3.91604 3.94917 3.95199 Alpha virt. eigenvalues -- 3.96907 3.97910 3.99007 4.01343 4.02218 Alpha virt. eigenvalues -- 4.03548 4.05328 4.06335 4.09040 4.09538 Alpha virt. eigenvalues -- 4.10624 4.10869 4.12193 4.13315 4.15353 Alpha virt. eigenvalues -- 4.16127 4.16798 4.18720 4.20951 4.23092 Alpha virt. eigenvalues -- 4.25391 4.26174 4.28675 4.30268 4.31652 Alpha virt. eigenvalues -- 4.35432 4.35552 4.37726 4.40717 4.43070 Alpha virt. eigenvalues -- 4.43732 4.48960 4.50272 4.51539 4.57064 Alpha virt. eigenvalues -- 4.59474 4.61220 4.63443 4.67994 4.69098 Alpha virt. eigenvalues -- 4.69712 4.71693 4.76816 4.77458 4.77639 Alpha virt. eigenvalues -- 4.80295 4.83434 4.85788 4.86838 4.87730 Alpha virt. eigenvalues -- 4.92681 5.01633 5.03681 5.05224 5.06138 Alpha virt. eigenvalues -- 5.08135 5.12518 5.13229 5.16818 5.20133 Alpha virt. eigenvalues -- 5.23440 5.24899 5.25253 5.26119 5.29825 Alpha virt. eigenvalues -- 5.31631 5.32523 5.35083 5.35834 5.36651 Alpha virt. eigenvalues -- 5.41197 5.42302 5.44855 5.48403 5.50225 Alpha virt. eigenvalues -- 5.55621 5.59060 5.60325 5.61416 5.66035 Alpha virt. eigenvalues -- 5.66376 5.67834 5.71783 5.72124 5.73800 Alpha virt. eigenvalues -- 5.80004 5.85624 5.99706 6.16739 6.21028 Alpha virt. eigenvalues -- 6.42083 6.52420 6.56046 6.58833 6.66320 Alpha virt. eigenvalues -- 6.74163 6.83029 6.88586 6.93350 6.97465 Alpha virt. eigenvalues -- 7.14894 7.23886 7.27935 7.44493 7.63678 Alpha virt. eigenvalues -- 23.36782 23.43543 23.61022 23.89483 23.92261 Alpha virt. eigenvalues -- 44.51766 44.63248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.859321 -0.066950 -0.016529 0.005104 -0.009564 0.041206 2 C -0.066950 5.553019 0.024446 -0.029343 0.018817 0.097152 3 C -0.016529 0.024446 6.740716 0.331968 0.307927 -0.307822 4 H 0.005104 -0.029343 0.331968 0.453140 0.000077 -0.141696 5 H -0.009564 0.018817 0.307927 0.000077 0.340680 0.026613 6 C 0.041206 0.097152 -0.307822 -0.141696 0.026613 5.995359 7 O -0.007445 -0.006020 -0.006201 0.027672 -0.007672 -0.199782 8 H -0.077779 0.015981 0.007362 0.024986 -0.004122 -0.045013 9 C 0.003068 -0.003799 0.016216 -0.014850 -0.011876 -0.207279 10 H -0.000255 0.002466 -0.021090 -0.000568 -0.009628 -0.044070 11 H 0.000012 0.003610 -0.015405 -0.009290 0.004558 -0.030113 12 H 0.000044 -0.001554 0.007003 0.001075 -0.000502 -0.043859 13 C 0.009219 -0.399898 -0.175812 0.002280 -0.050995 -0.024427 14 H -0.003125 -0.024357 -0.003561 -0.003409 0.003113 -0.003179 15 H -0.003359 -0.029400 -0.012240 -0.006108 -0.001826 0.000570 16 H -0.017911 -0.036837 -0.000674 -0.001962 0.002043 -0.001406 17 H 0.000229 -0.014749 -0.058501 -0.006451 0.009228 0.359728 7 8 9 10 11 12 1 O -0.007445 -0.077779 0.003068 -0.000255 0.000012 0.000044 2 C -0.006020 0.015981 -0.003799 0.002466 0.003610 -0.001554 3 C -0.006201 0.007362 0.016216 -0.021090 -0.015405 0.007003 4 H 0.027672 0.024986 -0.014850 -0.000568 -0.009290 0.001075 5 H -0.007672 -0.004122 -0.011876 -0.009628 0.004558 -0.000502 6 C -0.199782 -0.045013 -0.207279 -0.044070 -0.030113 -0.043859 7 O 8.759233 0.182805 0.040273 -0.006715 -0.002943 -0.010466 8 H 0.182805 0.533843 -0.022256 -0.000764 -0.001036 0.003108 9 C 0.040273 -0.022256 6.368454 0.406563 0.408431 0.410327 10 H -0.006715 -0.000764 0.406563 0.317864 0.021564 0.022197 11 H -0.002943 -0.001036 0.408431 0.021564 0.306783 0.022931 12 H -0.010466 0.003108 0.410327 0.022197 0.022931 0.300758 13 C -0.001189 0.014793 -0.004776 0.000791 -0.000201 -0.000033 14 H -0.000124 -0.000274 -0.000402 -0.000018 0.000129 -0.000020 15 H -0.000097 -0.000684 0.000240 0.000007 0.000034 0.000009 16 H 0.000067 0.000501 -0.000102 0.000009 0.000010 -0.000006 17 H -0.108655 0.024906 -0.033518 -0.001890 -0.005933 -0.004424 13 14 15 16 17 1 O 0.009219 -0.003125 -0.003359 -0.017911 0.000229 2 C -0.399898 -0.024357 -0.029400 -0.036837 -0.014749 3 C -0.175812 -0.003561 -0.012240 -0.000674 -0.058501 4 H 0.002280 -0.003409 -0.006108 -0.001962 -0.006451 5 H -0.050995 0.003113 -0.001826 0.002043 0.009228 6 C -0.024427 -0.003179 0.000570 -0.001406 0.359728 7 O -0.001189 -0.000124 -0.000097 0.000067 -0.108655 8 H 0.014793 -0.000274 -0.000684 0.000501 0.024906 9 C -0.004776 -0.000402 0.000240 -0.000102 -0.033518 10 H 0.000791 -0.000018 0.000007 0.000009 -0.001890 11 H -0.000201 0.000129 0.000034 0.000010 -0.005933 12 H -0.000033 -0.000020 0.000009 -0.000006 -0.004424 13 C 6.586506 0.386305 0.395424 0.401121 -0.001495 14 H 0.386305 0.335770 0.012296 0.019131 -0.000266 15 H 0.395424 0.012296 0.321145 0.018635 0.000362 16 H 0.401121 0.019131 0.018635 0.323018 0.000762 17 H -0.001495 -0.000266 0.000362 0.000762 0.466490 Mulliken charges: 1 1 O -0.715286 2 C 0.897417 3 C -0.817803 4 H 0.367375 5 H 0.383130 6 C 0.528017 7 O -0.652741 8 H 0.343644 9 C -1.354713 10 H 0.313537 11 H 0.296860 12 H 0.293410 13 C -1.137612 14 H 0.281993 15 H 0.304992 16 H 0.293602 17 H 0.374177 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.715286 2 C 0.897417 3 C -0.067298 6 C 0.902195 7 O -0.309096 9 C -0.450906 13 C -0.257026 Electronic spatial extent (au): = 966.0250 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6474 Y= -4.7149 Z= 0.7487 Tot= 5.0502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3851 YY= -49.8675 ZZ= -42.7510 XY= -0.9133 XZ= -1.1957 YZ= 0.9713 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2828 YY= -4.1996 ZZ= 2.9169 XY= -0.9133 XZ= -1.1957 YZ= 0.9713 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5339 YYY= -53.4988 ZZZ= 5.2471 XYY= -1.5463 XXY= -30.9622 XXZ= 5.3748 XZZ= -1.2593 YZZ= -16.0750 YYZ= 3.4429 XYZ= -2.3495 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -841.0614 YYYY= -307.2232 ZZZZ= -85.5624 XXXY= 4.2138 XXXZ= -20.0439 YYYX= 10.9098 YYYZ= 8.9953 ZZZX= -16.0678 ZZZY= 12.1531 XXYY= -224.7799 XXZZ= -158.3599 YYZZ= -66.0887 XXYZ= 8.7952 YYXZ= -10.7394 ZZXY= 3.3526 N-N= 3.173996529334D+02 E-N=-1.445365387442D+03 KE= 3.453257429321D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.688 0.337 86.155 1.518 -0.892 72.879 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000068385 -0.000319036 0.000396955 2 6 0.000062268 0.000192026 0.000169187 3 6 -0.000018395 -0.000001130 0.000109977 4 1 0.000100591 -0.000154441 0.000214226 5 1 -0.000019193 0.000044526 0.000255976 6 6 -0.000039529 0.000042841 -0.000010697 7 8 0.000155788 -0.000023728 -0.000137986 8 1 -0.000151886 -0.000009357 -0.000016345 9 6 -0.000047138 0.000006269 -0.000058229 10 1 0.000048424 -0.000068822 -0.000022775 11 1 -0.000060511 0.000066194 0.000020331 12 1 -0.000041031 0.000026344 -0.000162427 13 6 -0.000014390 0.000014552 -0.000116067 14 1 0.000240368 -0.000065780 -0.000207834 15 1 -0.000059778 0.000107094 -0.000163951 16 1 0.000051753 -0.000006663 -0.000202839 17 1 -0.000138955 0.000149110 -0.000067503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396955 RMS 0.000130304 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 40 Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09989 NET REACTION COORDINATE UP TO THIS POINT = 6.88614 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.491785 1.580323 -0.024364 2 6 0 1.406690 0.368731 -0.046814 3 6 0 0.096422 -0.314416 -0.372223 4 1 0 -0.001117 -0.332967 -1.463399 5 1 0 0.123764 -1.349262 -0.030701 6 6 0 -1.109738 0.415119 0.220016 7 8 0 -1.264019 1.699046 -0.363851 8 1 0 -0.401197 2.131072 -0.311923 9 6 0 -2.392751 -0.353640 -0.011946 10 1 0 -2.566766 -0.475134 -1.081809 11 1 0 -2.340335 -1.338908 0.449980 12 1 0 -3.234462 0.187891 0.417608 13 6 0 2.580918 -0.510182 0.264592 14 1 0 2.370862 -1.041651 1.195787 15 1 0 2.698789 -1.267578 -0.511286 16 1 0 3.487804 0.077277 0.370816 17 1 0 -0.946649 0.524279 1.299518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214783 0.000000 3 C 2.378671 1.513071 0.000000 4 H 2.821393 2.116841 1.095684 0.000000 5 H 3.233262 2.144215 1.090087 1.760986 0.000000 6 C 2.861004 2.530960 1.528983 2.150014 2.167354 7 O 2.779173 3.000489 2.430000 2.633060 3.365874 8 H 1.992334 2.538618 2.496332 2.749082 3.530920 9 C 4.339353 3.867659 2.515416 2.797687 2.706374 10 H 4.670646 4.191859 2.760782 2.597764 3.017927 11 H 4.840667 4.147654 2.768282 3.185102 2.510567 12 H 4.946880 4.667835 3.459903 3.776771 3.720417 13 C 2.374851 1.499425 2.572271 3.111955 2.613208 14 H 3.022630 2.112549 2.856677 3.633151 2.578439 15 H 3.131212 2.136062 2.774918 3.011563 2.620761 16 H 2.529705 2.142521 3.493852 3.962981 3.676002 17 H 2.968814 2.715697 2.141523 3.043454 2.534842 6 7 8 9 10 6 C 0.000000 7 O 1.418863 0.000000 8 H 1.931188 0.966336 0.000000 9 C 1.513578 2.368838 3.198448 0.000000 10 H 2.147145 2.634326 3.474871 1.090710 0.000000 11 H 2.154963 3.324145 4.047409 1.089438 1.773063 12 H 2.145957 2.603251 3.512202 1.089151 1.770217 13 C 3.805142 4.478747 4.025121 4.983810 5.320966 14 H 3.897291 4.812094 4.474782 4.962256 5.467043 15 H 4.227428 4.952418 4.604398 5.196961 5.355328 16 H 4.612404 5.074416 4.450678 5.908733 6.250848 17 H 1.097196 2.060970 2.340095 2.140535 3.048659 11 12 13 14 15 11 H 0.000000 12 H 1.769640 0.000000 13 C 4.993985 5.859127 0.000000 14 H 4.779118 5.791113 1.092569 0.000000 15 H 5.130487 6.179377 1.090654 1.752905 0.000000 16 H 5.998255 6.723339 1.085741 1.783294 1.791447 17 H 2.477003 2.474876 3.819020 3.669983 4.447357 16 17 16 H 0.000000 17 H 4.552656 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1183806 1.6371678 1.3113654 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.3771078328 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.491785 1.580323 -0.024364 2 C 2 1.9255 1.100 1.406690 0.368731 -0.046814 3 C 3 1.9255 1.100 0.096422 -0.314416 -0.372223 4 H 4 1.4430 1.100 -0.001117 -0.332967 -1.463399 5 H 5 1.4430 1.100 0.123764 -1.349262 -0.030701 6 C 6 1.9255 1.100 -1.109738 0.415119 0.220016 7 O 7 1.7500 1.100 -1.264019 1.699046 -0.363851 8 H 8 1.4430 1.100 -0.401197 2.131072 -0.311923 9 C 9 1.9255 1.100 -2.392751 -0.353640 -0.011946 10 H 10 1.4430 1.100 -2.566766 -0.475134 -1.081809 11 H 11 1.4430 1.100 -2.340335 -1.338908 0.449980 12 H 12 1.4430 1.100 -3.234462 0.187891 0.417608 13 C 13 1.9255 1.100 2.580918 -0.510182 0.264592 14 H 14 1.4430 1.100 2.370862 -1.041651 1.195787 15 H 15 1.4430 1.100 2.698789 -1.267578 -0.511286 16 H 16 1.4430 1.100 3.487804 0.077277 0.370816 17 H 17 1.4430 1.100 -0.946649 0.524279 1.299518 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.77D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001315 -0.000459 0.003007 Rot= 0.999999 -0.001035 0.001056 -0.000105 Ang= -0.17 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5386800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1334. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1186 684. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1334. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-15 for 1275 700. Error on total polarization charges = 0.01155 SCF Done: E(RM062X) = -346.999203014 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10139051D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 9.30D-02 7.86D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 7.23D-03 1.40D-02. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 2.79D-04 2.83D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 3.12D-06 2.48D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 2.05D-08 2.30D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 1.02D-10 1.49D-06. 39 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 4.93D-13 6.45D-08. 2 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 2.02D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 329 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63516 -19.61869 -10.64446 -10.59417 -10.54595 Alpha occ. eigenvalues -- -10.54234 -10.52519 -1.18836 -1.14281 -0.89800 Alpha occ. eigenvalues -- -0.85157 -0.79938 -0.68432 -0.63173 -0.59951 Alpha occ. eigenvalues -- -0.55760 -0.55450 -0.52830 -0.50307 -0.48671 Alpha occ. eigenvalues -- -0.46205 -0.45616 -0.44921 -0.43747 -0.42727 Alpha occ. eigenvalues -- -0.40812 -0.35026 -0.33376 Alpha virt. eigenvalues -- 0.00777 0.01422 0.03142 0.03428 0.04207 Alpha virt. eigenvalues -- 0.05686 0.06013 0.07005 0.07945 0.08195 Alpha virt. eigenvalues -- 0.09232 0.09929 0.11022 0.11990 0.12985 Alpha virt. eigenvalues -- 0.13566 0.13970 0.14911 0.15530 0.16774 Alpha virt. eigenvalues -- 0.17106 0.17741 0.19114 0.19628 0.21113 Alpha virt. eigenvalues -- 0.21318 0.21727 0.22525 0.23156 0.23586 Alpha virt. eigenvalues -- 0.24595 0.24688 0.25512 0.26052 0.26760 Alpha virt. eigenvalues -- 0.27023 0.27317 0.28140 0.28574 0.28904 Alpha virt. eigenvalues -- 0.29878 0.30115 0.30725 0.31465 0.31488 Alpha virt. eigenvalues -- 0.31509 0.32030 0.32414 0.32849 0.34254 Alpha virt. eigenvalues -- 0.34827 0.35134 0.35606 0.36535 0.36716 Alpha virt. eigenvalues -- 0.37807 0.38215 0.38674 0.39414 0.39860 Alpha virt. eigenvalues -- 0.41071 0.41316 0.42431 0.42702 0.43057 Alpha virt. eigenvalues -- 0.43387 0.43824 0.44966 0.45707 0.45998 Alpha virt. eigenvalues -- 0.46382 0.47577 0.47870 0.48473 0.48959 Alpha virt. eigenvalues -- 0.50047 0.50311 0.51017 0.51334 0.52392 Alpha virt. eigenvalues -- 0.53980 0.54678 0.55876 0.56408 0.57325 Alpha virt. eigenvalues -- 0.58309 0.59000 0.59303 0.60150 0.61670 Alpha virt. eigenvalues -- 0.62488 0.63088 0.64115 0.65262 0.65535 Alpha virt. eigenvalues -- 0.67290 0.68083 0.69092 0.69505 0.69897 Alpha virt. eigenvalues -- 0.71022 0.71469 0.72272 0.72495 0.73660 Alpha virt. eigenvalues -- 0.73941 0.74477 0.75234 0.75416 0.76655 Alpha virt. eigenvalues -- 0.76725 0.77668 0.77877 0.79424 0.80882 Alpha virt. eigenvalues -- 0.81472 0.81837 0.83781 0.84283 0.87244 Alpha virt. eigenvalues -- 0.88675 0.89166 0.89536 0.91408 0.92698 Alpha virt. eigenvalues -- 0.94826 0.95430 0.97203 0.97608 0.99711 Alpha virt. eigenvalues -- 1.01378 1.03241 1.04245 1.05884 1.07658 Alpha virt. eigenvalues -- 1.08740 1.11209 1.11461 1.11964 1.14071 Alpha virt. eigenvalues -- 1.15360 1.17561 1.18750 1.20526 1.21693 Alpha virt. eigenvalues -- 1.23270 1.23988 1.25189 1.25678 1.27020 Alpha virt. eigenvalues -- 1.27627 1.28984 1.30616 1.31524 1.32265 Alpha virt. eigenvalues -- 1.34640 1.36412 1.37681 1.37820 1.39415 Alpha virt. eigenvalues -- 1.40276 1.41652 1.44607 1.46266 1.47110 Alpha virt. eigenvalues -- 1.47679 1.49702 1.52607 1.54204 1.55605 Alpha virt. eigenvalues -- 1.56012 1.58599 1.61106 1.61861 1.64885 Alpha virt. eigenvalues -- 1.65517 1.66830 1.66990 1.68183 1.69145 Alpha virt. eigenvalues -- 1.69968 1.70736 1.72525 1.74780 1.76630 Alpha virt. eigenvalues -- 1.77646 1.78874 1.84236 1.88018 1.88956 Alpha virt. eigenvalues -- 1.91719 1.93570 1.95203 1.96676 1.99372 Alpha virt. eigenvalues -- 2.04772 2.05657 2.09117 2.11372 2.13892 Alpha virt. eigenvalues -- 2.15859 2.17887 2.19130 2.21410 2.23668 Alpha virt. eigenvalues -- 2.27697 2.31858 2.34138 2.35074 2.39608 Alpha virt. eigenvalues -- 2.43433 2.46254 2.50175 2.56114 2.58871 Alpha virt. eigenvalues -- 2.62033 2.66052 2.69585 2.72141 2.72414 Alpha virt. eigenvalues -- 2.75654 2.75923 2.79925 2.81362 2.82781 Alpha virt. eigenvalues -- 2.85323 2.86649 2.88761 2.90007 2.91641 Alpha virt. eigenvalues -- 2.93729 2.94634 2.95745 2.97810 2.98150 Alpha virt. eigenvalues -- 3.00160 3.03625 3.04681 3.06583 3.07430 Alpha virt. eigenvalues -- 3.08804 3.09111 3.10158 3.11640 3.12692 Alpha virt. eigenvalues -- 3.13753 3.16094 3.18636 3.19344 3.21184 Alpha virt. eigenvalues -- 3.22927 3.23571 3.26301 3.27859 3.28701 Alpha virt. eigenvalues -- 3.29278 3.29720 3.32923 3.34974 3.35243 Alpha virt. eigenvalues -- 3.38977 3.40285 3.40458 3.42942 3.43612 Alpha virt. eigenvalues -- 3.44983 3.47274 3.47480 3.48187 3.51654 Alpha virt. eigenvalues -- 3.52993 3.53412 3.54907 3.55658 3.56883 Alpha virt. eigenvalues -- 3.58018 3.59492 3.60765 3.63459 3.64156 Alpha virt. eigenvalues -- 3.64983 3.67495 3.69170 3.71624 3.73450 Alpha virt. eigenvalues -- 3.76303 3.78855 3.82143 3.85192 3.86544 Alpha virt. eigenvalues -- 3.88411 3.90911 3.91616 3.94894 3.95409 Alpha virt. eigenvalues -- 3.96902 3.97823 3.99062 4.01397 4.02246 Alpha virt. eigenvalues -- 4.03370 4.05457 4.06322 4.09113 4.09737 Alpha virt. eigenvalues -- 4.10626 4.10926 4.12199 4.13235 4.15417 Alpha virt. eigenvalues -- 4.16213 4.16767 4.18582 4.21068 4.23146 Alpha virt. eigenvalues -- 4.25406 4.26197 4.28813 4.30247 4.31653 Alpha virt. eigenvalues -- 4.35430 4.35544 4.37760 4.40747 4.43058 Alpha virt. eigenvalues -- 4.43723 4.48926 4.50306 4.51601 4.57198 Alpha virt. eigenvalues -- 4.59424 4.61200 4.63422 4.67867 4.69091 Alpha virt. eigenvalues -- 4.69766 4.71673 4.76711 4.77385 4.77739 Alpha virt. eigenvalues -- 4.80289 4.83449 4.85712 4.87010 4.87659 Alpha virt. eigenvalues -- 4.92701 5.01773 5.03575 5.05263 5.06063 Alpha virt. eigenvalues -- 5.08140 5.12538 5.13305 5.16848 5.20191 Alpha virt. eigenvalues -- 5.23487 5.24937 5.25318 5.26047 5.29708 Alpha virt. eigenvalues -- 5.31620 5.32487 5.35055 5.35768 5.36701 Alpha virt. eigenvalues -- 5.41244 5.42241 5.44972 5.48357 5.50112 Alpha virt. eigenvalues -- 5.55710 5.59072 5.60305 5.61386 5.66024 Alpha virt. eigenvalues -- 5.66318 5.67889 5.71868 5.72107 5.73855 Alpha virt. eigenvalues -- 5.80067 5.85722 5.99669 6.16576 6.21257 Alpha virt. eigenvalues -- 6.42068 6.52453 6.56014 6.58859 6.66341 Alpha virt. eigenvalues -- 6.74272 6.82936 6.88661 6.93385 6.97461 Alpha virt. eigenvalues -- 7.14906 7.23847 7.27896 7.44475 7.63626 Alpha virt. eigenvalues -- 23.36833 23.43575 23.61039 23.89546 23.92253 Alpha virt. eigenvalues -- 44.51781 44.63318 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.861332 -0.068870 -0.012403 0.005200 -0.009282 0.039201 2 C -0.068870 5.550057 0.026938 -0.028054 0.018289 0.093479 3 C -0.012403 0.026938 6.735279 0.332835 0.303147 -0.304370 4 H 0.005200 -0.028054 0.332835 0.454270 -0.000129 -0.143528 5 H -0.009282 0.018289 0.303147 -0.000129 0.340309 0.027242 6 C 0.039201 0.093479 -0.304370 -0.143528 0.027242 6.003540 7 O -0.007873 -0.006899 -0.001076 0.027875 -0.007797 -0.204767 8 H -0.077211 0.015583 0.007437 0.024856 -0.004074 -0.044073 9 C 0.003183 -0.003258 0.014851 -0.013818 -0.011475 -0.211025 10 H -0.000300 0.002654 -0.021539 -0.000695 -0.009634 -0.044018 11 H 0.000026 0.003526 -0.014828 -0.009084 0.004720 -0.030659 12 H 0.000031 -0.001537 0.006922 0.001064 -0.000510 -0.043819 13 C 0.005126 -0.398890 -0.175833 0.001196 -0.048268 -0.023520 14 H -0.003575 -0.022769 -0.004027 -0.003399 0.003007 -0.002888 15 H -0.003090 -0.030160 -0.011981 -0.006290 -0.001498 0.000620 16 H -0.016820 -0.039043 -0.001010 -0.002038 0.001977 -0.001388 17 H 0.000593 -0.014202 -0.059977 -0.006840 0.009405 0.359700 7 8 9 10 11 12 1 O -0.007873 -0.077211 0.003183 -0.000300 0.000026 0.000031 2 C -0.006899 0.015583 -0.003258 0.002654 0.003526 -0.001537 3 C -0.001076 0.007437 0.014851 -0.021539 -0.014828 0.006922 4 H 0.027875 0.024856 -0.013818 -0.000695 -0.009084 0.001064 5 H -0.007797 -0.004074 -0.011475 -0.009634 0.004720 -0.000510 6 C -0.204767 -0.044073 -0.211025 -0.044018 -0.030659 -0.043819 7 O 8.759549 0.184040 0.040461 -0.006821 -0.002919 -0.010501 8 H 0.184040 0.532186 -0.022330 -0.000720 -0.001052 0.003135 9 C 0.040461 -0.022330 6.372961 0.406421 0.408271 0.410448 10 H -0.006821 -0.000720 0.406421 0.317966 0.021479 0.022085 11 H -0.002919 -0.001052 0.408271 0.021479 0.306427 0.023104 12 H -0.010501 0.003135 0.410448 0.022085 0.023104 0.300830 13 C -0.001063 0.014697 -0.004877 0.000791 -0.000183 -0.000038 14 H -0.000110 -0.000288 -0.000399 -0.000020 0.000125 -0.000018 15 H -0.000116 -0.000671 0.000252 0.000008 0.000032 0.000009 16 H 0.000075 0.000498 -0.000103 0.000010 0.000009 -0.000006 17 H -0.108752 0.025003 -0.032806 -0.001864 -0.005903 -0.004553 13 14 15 16 17 1 O 0.005126 -0.003575 -0.003090 -0.016820 0.000593 2 C -0.398890 -0.022769 -0.030160 -0.039043 -0.014202 3 C -0.175833 -0.004027 -0.011981 -0.001010 -0.059977 4 H 0.001196 -0.003399 -0.006290 -0.002038 -0.006840 5 H -0.048268 0.003007 -0.001498 0.001977 0.009405 6 C -0.023520 -0.002888 0.000620 -0.001388 0.359700 7 O -0.001063 -0.000110 -0.000116 0.000075 -0.108752 8 H 0.014697 -0.000288 -0.000671 0.000498 0.025003 9 C -0.004877 -0.000399 0.000252 -0.000103 -0.032806 10 H 0.000791 -0.000020 0.000008 0.000010 -0.001864 11 H -0.000183 0.000125 0.000032 0.000009 -0.005903 12 H -0.000038 -0.000018 0.000009 -0.000006 -0.004553 13 C 6.590650 0.385352 0.395115 0.403584 -0.001692 14 H 0.385352 0.335740 0.012310 0.018639 -0.000259 15 H 0.395115 0.012310 0.321069 0.018921 0.000365 16 H 0.403584 0.018639 0.018921 0.323281 0.000733 17 H -0.001692 -0.000259 0.000365 0.000733 0.465585 Mulliken charges: 1 1 O -0.715270 2 C 0.903156 3 C -0.820367 4 H 0.366579 5 H 0.384570 6 C 0.530273 7 O -0.653307 8 H 0.342983 9 C -1.356756 10 H 0.314197 11 H 0.296910 12 H 0.293354 13 C -1.142148 14 H 0.282579 15 H 0.305105 16 H 0.292679 17 H 0.375464 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.715270 2 C 0.903156 3 C -0.069218 6 C 0.905737 7 O -0.310323 9 C -0.452296 13 C -0.261786 APT charges: 1 1 O -0.545781 2 C 0.954641 3 C -0.856353 4 H 0.436310 5 H 0.423006 6 C 0.499309 7 O -0.918849 8 H 0.613702 9 C -2.251824 10 H 0.466691 11 H 0.371447 12 H 0.739562 13 C -2.060155 14 H 0.352071 15 H 0.438556 16 H 0.795036 17 H 0.542632 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.545781 2 C 0.954641 3 C 0.002964 6 C 1.041941 7 O -0.305148 9 C -0.674125 13 C -0.474492 Electronic spatial extent (au): = 966.5311 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6532 Y= -4.7070 Z= 0.7358 Tot= 5.0429 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3491 YY= -49.8311 ZZ= -42.7805 XY= -0.9144 XZ= -1.3055 YZ= 0.9329 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3045 YY= -4.1775 ZZ= 2.8731 XY= -0.9144 XZ= -1.3055 YZ= 0.9329 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6906 YYY= -53.3628 ZZZ= 4.9759 XYY= -1.5375 XXY= -30.8789 XXZ= 5.1964 XZZ= -1.1836 YZZ= -16.1316 YYZ= 3.2917 XYZ= -2.5752 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -842.0745 YYYY= -307.0097 ZZZZ= -85.2366 XXXY= 4.6738 XXXZ= -21.1226 YYYX= 11.2238 YYYZ= 8.3310 ZZZX= -16.9346 ZZZY= 11.7426 XXYY= -224.8772 XXZZ= -158.5547 YYZZ= -65.9906 XXYZ= 8.4171 YYXZ= -11.3568 ZZXY= 3.4831 N-N= 3.173771078328D+02 E-N=-1.445323533532D+03 KE= 3.453257768149D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.634 0.321 86.175 1.534 -0.730 72.883 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000069850 -0.000320969 0.000401436 2 6 0.000064221 0.000187382 0.000169956 3 6 -0.000018584 -0.000002521 0.000110351 4 1 0.000101479 -0.000159733 0.000218760 5 1 -0.000020128 0.000044519 0.000261173 6 6 -0.000038464 0.000042802 -0.000011967 7 8 0.000160744 -0.000023669 -0.000140940 8 1 -0.000150798 -0.000009910 -0.000017221 9 6 -0.000046538 0.000006822 -0.000059470 10 1 0.000050202 -0.000070178 -0.000022871 11 1 -0.000061981 0.000068368 0.000021060 12 1 -0.000039579 0.000028425 -0.000166173 13 6 -0.000017636 0.000013048 -0.000115953 14 1 0.000240113 -0.000063719 -0.000213621 15 1 -0.000063369 0.000112893 -0.000161814 16 1 0.000049351 -0.000004446 -0.000204214 17 1 -0.000139184 0.000150887 -0.000068493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401436 RMS 0.000131708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 40 Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09989 NET REACTION COORDINATE UP TO THIS POINT = 6.98603 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.487527 1.579595 0.001185 2 6 0 1.405908 0.368267 -0.036007 3 6 0 0.096425 -0.315811 -0.362072 4 1 0 0.005154 -0.343352 -1.453663 5 1 0 0.122685 -1.348374 -0.013349 6 6 0 -1.112650 0.417416 0.218407 7 8 0 -1.263575 1.697473 -0.374943 8 1 0 -0.403303 2.132850 -0.312246 9 6 0 -2.394534 -0.352664 -0.015328 10 1 0 -2.563703 -0.479846 -1.085293 11 1 0 -2.344028 -1.335531 0.451885 12 1 0 -3.238308 0.190835 0.407572 13 6 0 2.584772 -0.510835 0.256685 14 1 0 2.385376 -1.048242 1.186749 15 1 0 2.695755 -1.263138 -0.525004 16 1 0 3.491755 0.077423 0.357501 17 1 0 -0.955257 0.533934 1.297920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214644 0.000000 3 C 2.379009 1.512953 0.000000 4 H 2.830501 2.116191 1.095747 0.000000 5 H 3.230481 2.143369 1.090176 1.760224 0.000000 6 C 2.856356 2.531853 1.528542 2.150366 2.167436 7 O 2.779196 3.001300 2.429624 2.634060 3.365954 8 H 1.994885 2.542303 2.499630 2.757036 3.533401 9 C 4.336392 3.868272 2.515247 2.797749 2.706997 10 H 4.672707 4.192625 2.761564 2.598721 3.019948 11 H 4.835484 4.147648 2.767339 3.183424 2.510235 12 H 4.942401 4.668724 3.459694 3.777512 3.720566 13 C 2.374683 1.499402 2.571529 3.099640 2.614624 14 H 3.019474 2.112105 2.859125 3.624101 2.578776 15 H 3.133339 2.136423 2.771370 2.991278 2.624832 16 H 2.529903 2.142474 3.492948 3.951424 3.677099 17 H 2.956709 2.716967 2.140952 3.043556 2.534653 6 7 8 9 10 6 C 0.000000 7 O 1.418939 0.000000 8 H 1.930668 0.966205 0.000000 9 C 1.513566 2.368850 3.198584 0.000000 10 H 2.147153 2.633561 3.477227 1.090696 0.000000 11 H 2.154908 3.324174 4.047218 1.089434 1.772955 12 H 2.146053 2.604200 3.510957 1.089123 1.770184 13 C 3.812354 4.481667 4.030054 4.989238 5.320588 14 H 3.914336 4.826248 4.488102 4.977586 5.475275 15 H 4.228577 4.946111 4.602407 5.196130 5.346902 16 H 4.619036 5.076829 4.454752 5.913745 6.249862 17 H 1.097131 2.060911 2.335342 2.140606 3.048696 11 12 13 14 15 11 H 0.000000 12 H 1.769602 0.000000 13 C 5.001129 5.867143 0.000000 14 H 4.794771 5.811046 1.092512 0.000000 15 H 5.134098 6.180359 1.090557 1.752887 0.000000 16 H 6.005140 6.731205 1.085739 1.782932 1.791517 17 H 2.477773 2.474420 3.835038 3.698037 4.458969 16 17 16 H 0.000000 17 H 4.568229 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1287706 1.6353710 1.3104201 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.3679691808 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.487527 1.579595 0.001185 2 C 2 1.9255 1.100 1.405908 0.368267 -0.036007 3 C 3 1.9255 1.100 0.096425 -0.315811 -0.362072 4 H 4 1.4430 1.100 0.005154 -0.343352 -1.453663 5 H 5 1.4430 1.100 0.122685 -1.348374 -0.013349 6 C 6 1.9255 1.100 -1.112650 0.417416 0.218407 7 O 7 1.7500 1.100 -1.263575 1.697473 -0.374943 8 H 8 1.4430 1.100 -0.403303 2.132850 -0.312246 9 C 9 1.9255 1.100 -2.394534 -0.352664 -0.015328 10 H 10 1.4430 1.100 -2.563703 -0.479846 -1.085293 11 H 11 1.4430 1.100 -2.344028 -1.335531 0.451885 12 H 12 1.4430 1.100 -3.238308 0.190835 0.407572 13 C 13 1.9255 1.100 2.584772 -0.510835 0.256685 14 H 14 1.4430 1.100 2.385376 -1.048242 1.186749 15 H 15 1.4430 1.100 2.695755 -1.263138 -0.525004 16 H 16 1.4430 1.100 3.491755 0.077423 0.357501 17 H 17 1.4430 1.100 -0.955257 0.533934 1.297920 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.75D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001223 -0.000612 0.002983 Rot= 0.999999 -0.001033 0.001080 -0.000090 Ang= -0.17 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5435148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1328. Iteration 1 A*A^-1 deviation from orthogonality is 1.26D-15 for 761 448. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1328. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1342 910. Error on total polarization charges = 0.01154 SCF Done: E(RM062X) = -346.999285075 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10367274D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63510 -19.61867 -10.64438 -10.59396 -10.54592 Alpha occ. eigenvalues -- -10.54226 -10.52515 -1.18835 -1.14279 -0.89800 Alpha occ. eigenvalues -- -0.85160 -0.79933 -0.68427 -0.63159 -0.59958 Alpha occ. eigenvalues -- -0.55759 -0.55443 -0.52843 -0.50299 -0.48653 Alpha occ. eigenvalues -- -0.46213 -0.45611 -0.44918 -0.43734 -0.42736 Alpha occ. eigenvalues -- -0.40802 -0.35028 -0.33374 Alpha virt. eigenvalues -- 0.00794 0.01423 0.03138 0.03421 0.04228 Alpha virt. eigenvalues -- 0.05676 0.06006 0.06997 0.07976 0.08192 Alpha virt. eigenvalues -- 0.09231 0.09920 0.11037 0.11979 0.13007 Alpha virt. eigenvalues -- 0.13552 0.13969 0.14920 0.15485 0.16837 Alpha virt. eigenvalues -- 0.17086 0.17750 0.19057 0.19660 0.21150 Alpha virt. eigenvalues -- 0.21346 0.21744 0.22511 0.23161 0.23548 Alpha virt. eigenvalues -- 0.24600 0.24664 0.25474 0.26053 0.26751 Alpha virt. eigenvalues -- 0.27010 0.27320 0.28132 0.28581 0.28913 Alpha virt. eigenvalues -- 0.29849 0.30121 0.30719 0.31452 0.31528 Alpha virt. eigenvalues -- 0.31558 0.32012 0.32410 0.32870 0.34250 Alpha virt. eigenvalues -- 0.34857 0.35165 0.35574 0.36493 0.36676 Alpha virt. eigenvalues -- 0.37796 0.38251 0.38674 0.39427 0.39836 Alpha virt. eigenvalues -- 0.41079 0.41317 0.42374 0.42736 0.43067 Alpha virt. eigenvalues -- 0.43422 0.43866 0.45015 0.45657 0.46020 Alpha virt. eigenvalues -- 0.46350 0.47595 0.47825 0.48501 0.48941 Alpha virt. eigenvalues -- 0.50067 0.50325 0.51050 0.51361 0.52395 Alpha virt. eigenvalues -- 0.53954 0.54668 0.55755 0.56468 0.57410 Alpha virt. eigenvalues -- 0.58251 0.59076 0.59219 0.60140 0.61655 Alpha virt. eigenvalues -- 0.62446 0.63067 0.64212 0.65288 0.65572 Alpha virt. eigenvalues -- 0.67278 0.68010 0.69193 0.69562 0.69867 Alpha virt. eigenvalues -- 0.71008 0.71466 0.72251 0.72493 0.73651 Alpha virt. eigenvalues -- 0.73935 0.74481 0.75226 0.75418 0.76678 Alpha virt. eigenvalues -- 0.76802 0.77696 0.77942 0.79441 0.80953 Alpha virt. eigenvalues -- 0.81431 0.81830 0.83760 0.84353 0.87224 Alpha virt. eigenvalues -- 0.88587 0.89091 0.89683 0.91400 0.92753 Alpha virt. eigenvalues -- 0.94742 0.95331 0.97100 0.97657 0.99764 Alpha virt. eigenvalues -- 1.01284 1.03369 1.04278 1.05982 1.07627 Alpha virt. eigenvalues -- 1.08754 1.11171 1.11327 1.12159 1.14053 Alpha virt. eigenvalues -- 1.15327 1.17584 1.18767 1.20468 1.21676 Alpha virt. eigenvalues -- 1.23248 1.24007 1.25117 1.25707 1.26972 Alpha virt. eigenvalues -- 1.27514 1.29033 1.30523 1.31499 1.32239 Alpha virt. eigenvalues -- 1.34631 1.36411 1.37594 1.37818 1.39479 Alpha virt. eigenvalues -- 1.40280 1.41662 1.44534 1.46168 1.47137 Alpha virt. eigenvalues -- 1.47767 1.49846 1.52642 1.54224 1.55589 Alpha virt. eigenvalues -- 1.56160 1.58697 1.61048 1.62015 1.64888 Alpha virt. eigenvalues -- 1.65505 1.66783 1.66925 1.68266 1.69160 Alpha virt. eigenvalues -- 1.70039 1.70764 1.72551 1.74701 1.76581 Alpha virt. eigenvalues -- 1.77652 1.78880 1.84180 1.87941 1.89021 Alpha virt. eigenvalues -- 1.91721 1.93552 1.95145 1.96789 1.99317 Alpha virt. eigenvalues -- 2.04871 2.05662 2.09104 2.11211 2.13867 Alpha virt. eigenvalues -- 2.16038 2.17802 2.19052 2.21312 2.23671 Alpha virt. eigenvalues -- 2.27668 2.31793 2.34295 2.35169 2.39764 Alpha virt. eigenvalues -- 2.43395 2.46439 2.50247 2.56044 2.58676 Alpha virt. eigenvalues -- 2.62087 2.66089 2.69473 2.72132 2.72567 Alpha virt. eigenvalues -- 2.75664 2.76007 2.79928 2.81206 2.82852 Alpha virt. eigenvalues -- 2.85426 2.86519 2.88768 2.89940 2.91804 Alpha virt. eigenvalues -- 2.93659 2.94596 2.95809 2.97861 2.98111 Alpha virt. eigenvalues -- 3.00114 3.03480 3.04653 3.06572 3.07576 Alpha virt. eigenvalues -- 3.08811 3.09110 3.09923 3.11662 3.12767 Alpha virt. eigenvalues -- 3.13771 3.16011 3.18532 3.19403 3.21185 Alpha virt. eigenvalues -- 3.22870 3.23551 3.26296 3.27849 3.28711 Alpha virt. eigenvalues -- 3.29197 3.29661 3.32913 3.35008 3.35299 Alpha virt. eigenvalues -- 3.38993 3.40409 3.40488 3.42980 3.43713 Alpha virt. eigenvalues -- 3.45040 3.47159 3.47510 3.48229 3.51762 Alpha virt. eigenvalues -- 3.53003 3.53438 3.54889 3.55698 3.56802 Alpha virt. eigenvalues -- 3.58071 3.59356 3.60717 3.63362 3.64150 Alpha virt. eigenvalues -- 3.65080 3.67349 3.69212 3.71301 3.73358 Alpha virt. eigenvalues -- 3.76326 3.78811 3.82181 3.85221 3.86483 Alpha virt. eigenvalues -- 3.88506 3.90912 3.91627 3.94882 3.95627 Alpha virt. eigenvalues -- 3.96893 3.97766 3.99121 4.01457 4.02270 Alpha virt. eigenvalues -- 4.03200 4.05579 4.06323 4.09203 4.09935 Alpha virt. eigenvalues -- 4.10642 4.10996 4.12206 4.13187 4.15497 Alpha virt. eigenvalues -- 4.16296 4.16745 4.18457 4.21195 4.23202 Alpha virt. eigenvalues -- 4.25433 4.26226 4.28953 4.30245 4.31658 Alpha virt. eigenvalues -- 4.35392 4.35577 4.37818 4.40792 4.43039 Alpha virt. eigenvalues -- 4.43740 4.48894 4.50340 4.51679 4.57322 Alpha virt. eigenvalues -- 4.59393 4.61185 4.63401 4.67747 4.69086 Alpha virt. eigenvalues -- 4.69826 4.71675 4.76594 4.77333 4.77831 Alpha virt. eigenvalues -- 4.80303 4.83474 4.85635 4.87179 4.87624 Alpha virt. eigenvalues -- 4.92730 5.01905 5.03485 5.05273 5.06034 Alpha virt. eigenvalues -- 5.08163 5.12560 5.13401 5.16896 5.20247 Alpha virt. eigenvalues -- 5.23529 5.24999 5.25378 5.25998 5.29592 Alpha virt. eigenvalues -- 5.31625 5.32472 5.35029 5.35725 5.36755 Alpha virt. eigenvalues -- 5.41297 5.42187 5.45108 5.48324 5.50008 Alpha virt. eigenvalues -- 5.55815 5.59090 5.60289 5.61371 5.66011 Alpha virt. eigenvalues -- 5.66284 5.67966 5.71927 5.72153 5.73921 Alpha virt. eigenvalues -- 5.80138 5.85825 5.99640 6.16413 6.21541 Alpha virt. eigenvalues -- 6.42073 6.52511 6.56015 6.58923 6.66389 Alpha virt. eigenvalues -- 6.74386 6.82815 6.88760 6.93415 6.97464 Alpha virt. eigenvalues -- 7.14922 7.23809 7.27852 7.44463 7.63586 Alpha virt. eigenvalues -- 23.36910 23.43637 23.61102 23.89647 23.92267 Alpha virt. eigenvalues -- 44.51806 44.63400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.863117 -0.071267 -0.007965 0.005250 -0.008976 0.037118 2 C -0.071267 5.548600 0.028201 -0.026850 0.017744 0.089978 3 C -0.007965 0.028201 6.731376 0.333954 0.297984 -0.300780 4 H 0.005250 -0.026850 0.333954 0.455097 -0.000402 -0.145061 5 H -0.008976 0.017744 0.297984 -0.000402 0.340282 0.027835 6 C 0.037118 0.089978 -0.300780 -0.145061 0.027835 6.011322 7 O -0.008310 -0.007721 0.004261 0.028021 -0.007931 -0.210008 8 H -0.076331 0.015149 0.007394 0.024722 -0.004037 -0.042983 9 C 0.003327 -0.002785 0.013461 -0.012875 -0.011024 -0.214852 10 H -0.000343 0.002836 -0.021980 -0.000810 -0.009635 -0.043974 11 H 0.000038 0.003461 -0.014265 -0.008880 0.004876 -0.031206 12 H 0.000018 -0.001518 0.006822 0.001048 -0.000521 -0.043723 13 C 0.001082 -0.398030 -0.176158 0.000211 -0.045524 -0.022689 14 H -0.004022 -0.021226 -0.004466 -0.003391 0.002870 -0.002606 15 H -0.002830 -0.030911 -0.011695 -0.006501 -0.001119 0.000666 16 H -0.015772 -0.041116 -0.001326 -0.002101 0.001903 -0.001372 17 H 0.000936 -0.013501 -0.061557 -0.007198 0.009531 0.359686 7 8 9 10 11 12 1 O -0.008310 -0.076331 0.003327 -0.000343 0.000038 0.000018 2 C -0.007721 0.015149 -0.002785 0.002836 0.003461 -0.001518 3 C 0.004261 0.007394 0.013461 -0.021980 -0.014265 0.006822 4 H 0.028021 0.024722 -0.012875 -0.000810 -0.008880 0.001048 5 H -0.007931 -0.004037 -0.011024 -0.009635 0.004876 -0.000521 6 C -0.210008 -0.042983 -0.214852 -0.043974 -0.031206 -0.043723 7 O 8.759946 0.185334 0.040664 -0.006925 -0.002898 -0.010538 8 H 0.185334 0.530407 -0.022404 -0.000679 -0.001066 0.003161 9 C 0.040664 -0.022404 6.377774 0.406259 0.408083 0.410547 10 H -0.006925 -0.000679 0.406259 0.318062 0.021390 0.021982 11 H -0.002898 -0.001066 0.408083 0.021390 0.306096 0.023265 12 H -0.010538 0.003161 0.410547 0.021982 0.023265 0.300910 13 C -0.000919 0.014561 -0.004991 0.000790 -0.000165 -0.000043 14 H -0.000095 -0.000303 -0.000396 -0.000021 0.000121 -0.000016 15 H -0.000136 -0.000660 0.000265 0.000010 0.000030 0.000009 16 H 0.000083 0.000493 -0.000105 0.000011 0.000008 -0.000006 17 H -0.108923 0.025154 -0.032081 -0.001827 -0.005879 -0.004694 13 14 15 16 17 1 O 0.001082 -0.004022 -0.002830 -0.015772 0.000936 2 C -0.398030 -0.021226 -0.030911 -0.041116 -0.013501 3 C -0.176158 -0.004466 -0.011695 -0.001326 -0.061557 4 H 0.000211 -0.003391 -0.006501 -0.002101 -0.007198 5 H -0.045524 0.002870 -0.001119 0.001903 0.009531 6 C -0.022689 -0.002606 0.000666 -0.001372 0.359686 7 O -0.000919 -0.000095 -0.000136 0.000083 -0.108923 8 H 0.014561 -0.000303 -0.000660 0.000493 0.025154 9 C -0.004991 -0.000396 0.000265 -0.000105 -0.032081 10 H 0.000790 -0.000021 0.000010 0.000011 -0.001827 11 H -0.000165 0.000121 0.000030 0.000008 -0.005879 12 H -0.000043 -0.000016 0.000009 -0.000006 -0.004694 13 C 6.595359 0.384374 0.394731 0.405975 -0.001874 14 H 0.384374 0.335757 0.012318 0.018115 -0.000254 15 H 0.394731 0.012318 0.321058 0.019231 0.000369 16 H 0.405975 0.018115 0.019231 0.323567 0.000700 17 H -0.001874 -0.000254 0.000369 0.000700 0.464485 Mulliken charges: 1 1 O -0.715068 2 C 0.908956 3 C -0.823261 4 H 0.365767 5 H 0.386142 6 C 0.532650 7 O -0.653903 8 H 0.342087 9 C -1.358868 10 H 0.314855 11 H 0.296991 12 H 0.293295 13 C -1.146690 14 H 0.283241 15 H 0.305165 16 H 0.291711 17 H 0.376930 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.715068 2 C 0.908956 3 C -0.071352 6 C 0.909580 7 O -0.311816 9 C -0.453727 13 C -0.266573 Electronic spatial extent (au): = 966.9191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6573 Y= -4.6973 Z= 0.7231 Tot= 5.0333 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3112 YY= -49.7880 ZZ= -42.8141 XY= -0.9165 XZ= -1.4160 YZ= 0.8948 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3266 YY= -4.1502 ZZ= 2.8237 XY= -0.9165 XZ= -1.4160 YZ= 0.8948 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8299 YYY= -53.1975 ZZZ= 4.7088 XYY= -1.5341 XXY= -30.7819 XXZ= 5.0172 XZZ= -1.1143 YZZ= -16.1917 YYZ= 3.1415 XYZ= -2.8024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -842.9448 YYYY= -306.6714 ZZZZ= -84.9917 XXXY= 5.1133 XXXZ= -22.2036 YYYX= 11.5159 YYYZ= 7.6638 ZZZX= -17.8119 ZZZY= 11.3308 XXYY= -224.9106 XXZZ= -158.7428 YYZZ= -65.9042 XXYZ= 8.0337 YYXZ= -11.9785 ZZXY= 3.6046 N-N= 3.173679691808D+02 E-N=-1.445309445566D+03 KE= 3.453270922414D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.575 0.307 86.184 1.549 -0.564 72.885 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000068147 -0.000169968 0.000397369 2 6 0.000024797 0.000092248 0.000172838 3 6 -0.000009517 -0.000013593 0.000133416 4 1 0.000100650 -0.000162811 0.000187913 5 1 -0.000019465 0.000029298 0.000268364 6 6 -0.000041164 0.000039685 -0.000020611 7 8 0.000087768 -0.000022946 -0.000151326 8 1 -0.000091962 0.000006184 -0.000016777 9 6 -0.000038070 0.000011851 -0.000056716 10 1 0.000050116 -0.000072414 -0.000038610 11 1 -0.000060878 0.000062309 0.000025283 12 1 -0.000049541 0.000038674 -0.000164365 13 6 0.000022663 0.000004018 -0.000116404 14 1 0.000230904 -0.000083682 -0.000176296 15 1 -0.000055422 0.000090269 -0.000188080 16 1 0.000054359 -0.000000374 -0.000206270 17 1 -0.000137091 0.000151252 -0.000049727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397369 RMS 0.000119827 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 40 Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 7.08593 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.483263 1.578849 0.026621 2 6 0 1.405107 0.367783 -0.025172 3 6 0 0.096419 -0.317249 -0.351864 4 1 0 0.011451 -0.353872 -1.443864 5 1 0 0.121566 -1.347495 0.004157 6 6 0 -1.115558 0.419716 0.216798 7 8 0 -1.263054 1.695930 -0.385965 8 1 0 -0.405243 2.134505 -0.312786 9 6 0 -2.396330 -0.351634 -0.018774 10 1 0 -2.560557 -0.484577 -1.088843 11 1 0 -2.347822 -1.332066 0.453801 12 1 0 -3.242175 0.193908 0.397351 13 6 0 2.588606 -0.511467 0.248859 14 1 0 2.399836 -1.054840 1.177767 15 1 0 2.692719 -1.258662 -0.538665 16 1 0 3.495659 0.077624 0.344259 17 1 0 -0.963887 0.543546 1.296321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214690 0.000000 3 C 2.379448 1.512832 0.000000 4 H 2.839713 2.115597 1.095912 0.000000 5 H 3.227725 2.142549 1.090316 1.759595 0.000000 6 C 2.851951 2.532784 1.528195 2.150902 2.167654 7 O 2.779603 3.002204 2.429449 2.635375 3.366274 8 H 1.997600 2.545858 2.502857 2.764958 3.535860 9 C 4.333597 3.868918 2.515140 2.797909 2.707779 10 H 4.674876 4.193376 2.762365 2.599682 3.022096 11 H 4.830437 4.147696 2.766453 3.181849 2.510039 12 H 4.938144 4.669688 3.459597 3.778387 3.720924 13 C 2.374994 1.499614 2.570911 3.087373 2.616315 14 H 3.016879 2.111967 2.861737 3.615064 2.579442 15 H 3.135889 2.137040 2.768018 2.971065 2.629329 16 H 2.530674 2.142681 3.492183 3.939960 3.678469 17 H 2.944916 2.718339 2.140498 3.043888 2.534548 6 7 8 9 10 6 C 0.000000 7 O 1.419084 0.000000 8 H 1.930158 0.966201 0.000000 9 C 1.513556 2.368894 3.198712 0.000000 10 H 2.147200 2.632899 3.479545 1.090731 0.000000 11 H 2.154852 3.324257 4.047022 1.089462 1.772920 12 H 2.146180 2.605105 3.509757 1.089141 1.770231 13 C 3.819549 4.484517 4.034817 4.994673 5.320155 14 H 3.931383 4.840326 4.501348 4.992937 5.483450 15 H 4.229733 4.939744 4.600214 5.195325 5.338428 16 H 4.625645 5.079124 4.458644 5.918749 6.248808 17 H 1.097136 2.060964 2.330763 2.140727 3.048836 11 12 13 14 15 11 H 0.000000 12 H 1.769646 0.000000 13 C 5.008363 5.875168 0.000000 14 H 4.810534 5.831013 1.092592 0.000000 15 H 5.137843 6.181346 1.090565 1.753129 0.000000 16 H 6.012113 6.739047 1.085760 1.782705 1.791627 17 H 2.478515 2.474064 3.851030 3.726060 4.470558 16 17 16 H 0.000000 17 H 4.583782 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1377871 1.6334490 1.3094608 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.3396444416 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.483263 1.578849 0.026621 2 C 2 1.9255 1.100 1.405107 0.367783 -0.025172 3 C 3 1.9255 1.100 0.096419 -0.317249 -0.351864 4 H 4 1.4430 1.100 0.011451 -0.353872 -1.443864 5 H 5 1.4430 1.100 0.121566 -1.347495 0.004157 6 C 6 1.9255 1.100 -1.115558 0.419716 0.216798 7 O 7 1.7500 1.100 -1.263054 1.695930 -0.385965 8 H 8 1.4430 1.100 -0.405243 2.134505 -0.312786 9 C 9 1.9255 1.100 -2.396330 -0.351634 -0.018774 10 H 10 1.4430 1.100 -2.560557 -0.484577 -1.088843 11 H 11 1.4430 1.100 -2.347822 -1.332066 0.453801 12 H 12 1.4430 1.100 -3.242175 0.193908 0.397351 13 C 13 1.9255 1.100 2.588606 -0.511467 0.248859 14 H 14 1.4430 1.100 2.399836 -1.054840 1.177767 15 H 15 1.4430 1.100 2.692719 -1.258662 -0.538665 16 H 16 1.4430 1.100 3.495659 0.077624 0.344259 17 H 17 1.4430 1.100 -0.963887 0.543546 1.296321 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.73D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001215 -0.000592 0.003009 Rot= 0.999999 -0.001021 0.001086 -0.000084 Ang= -0.17 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5459403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1335. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1308 524. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1335. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1282 703. Error on total polarization charges = 0.01153 SCF Done: E(RM062X) = -346.999367251 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10601850D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63507 -19.61868 -10.64436 -10.59378 -10.54592 Alpha occ. eigenvalues -- -10.54223 -10.52513 -1.18825 -1.14273 -0.89798 Alpha occ. eigenvalues -- -0.85159 -0.79925 -0.68419 -0.63144 -0.59961 Alpha occ. eigenvalues -- -0.55753 -0.55435 -0.52851 -0.50288 -0.48633 Alpha occ. eigenvalues -- -0.46221 -0.45605 -0.44914 -0.43720 -0.42743 Alpha occ. eigenvalues -- -0.40791 -0.35032 -0.33375 Alpha virt. eigenvalues -- 0.00806 0.01422 0.03133 0.03414 0.04248 Alpha virt. eigenvalues -- 0.05665 0.05999 0.06989 0.08005 0.08190 Alpha virt. eigenvalues -- 0.09230 0.09910 0.11053 0.11967 0.13025 Alpha virt. eigenvalues -- 0.13539 0.13968 0.14926 0.15440 0.16894 Alpha virt. eigenvalues -- 0.17065 0.17763 0.19000 0.19691 0.21180 Alpha virt. eigenvalues -- 0.21370 0.21764 0.22489 0.23172 0.23507 Alpha virt. eigenvalues -- 0.24603 0.24640 0.25440 0.26053 0.26739 Alpha virt. eigenvalues -- 0.26997 0.27321 0.28116 0.28582 0.28926 Alpha virt. eigenvalues -- 0.29813 0.30134 0.30708 0.31440 0.31564 Alpha virt. eigenvalues -- 0.31607 0.31993 0.32408 0.32890 0.34240 Alpha virt. eigenvalues -- 0.34871 0.35194 0.35545 0.36451 0.36643 Alpha virt. eigenvalues -- 0.37782 0.38287 0.38675 0.39444 0.39808 Alpha virt. eigenvalues -- 0.41071 0.41333 0.42308 0.42782 0.43072 Alpha virt. eigenvalues -- 0.43455 0.43911 0.45056 0.45611 0.46021 Alpha virt. eigenvalues -- 0.46331 0.47583 0.47787 0.48541 0.48926 Alpha virt. eigenvalues -- 0.50077 0.50336 0.51088 0.51375 0.52400 Alpha virt. eigenvalues -- 0.53920 0.54655 0.55640 0.56524 0.57490 Alpha virt. eigenvalues -- 0.58194 0.59116 0.59170 0.60133 0.61642 Alpha virt. eigenvalues -- 0.62402 0.63036 0.64299 0.65324 0.65607 Alpha virt. eigenvalues -- 0.67259 0.67920 0.69296 0.69606 0.69856 Alpha virt. eigenvalues -- 0.70982 0.71457 0.72225 0.72491 0.73646 Alpha virt. eigenvalues -- 0.73923 0.74475 0.75213 0.75422 0.76687 Alpha virt. eigenvalues -- 0.76882 0.77712 0.78019 0.79456 0.81016 Alpha virt. eigenvalues -- 0.81399 0.81824 0.83740 0.84416 0.87192 Alpha virt. eigenvalues -- 0.88440 0.89040 0.89863 0.91403 0.92798 Alpha virt. eigenvalues -- 0.94633 0.95281 0.96990 0.97701 0.99814 Alpha virt. eigenvalues -- 1.01176 1.03495 1.04291 1.06087 1.07586 Alpha virt. eigenvalues -- 1.08764 1.11014 1.11238 1.12407 1.14030 Alpha virt. eigenvalues -- 1.15281 1.17595 1.18764 1.20410 1.21650 Alpha virt. eigenvalues -- 1.23235 1.24031 1.25037 1.25720 1.26879 Alpha virt. eigenvalues -- 1.27440 1.29088 1.30420 1.31474 1.32203 Alpha virt. eigenvalues -- 1.34625 1.36408 1.37492 1.37811 1.39525 Alpha virt. eigenvalues -- 1.40280 1.41663 1.44444 1.46057 1.47154 Alpha virt. eigenvalues -- 1.47875 1.49978 1.52667 1.54212 1.55564 Alpha virt. eigenvalues -- 1.56330 1.58803 1.60989 1.62166 1.64877 Alpha virt. eigenvalues -- 1.65468 1.66727 1.66867 1.68338 1.69174 Alpha virt. eigenvalues -- 1.70098 1.70792 1.72567 1.74617 1.76520 Alpha virt. eigenvalues -- 1.77651 1.78880 1.84117 1.87858 1.89090 Alpha virt. eigenvalues -- 1.91714 1.93535 1.95087 1.96895 1.99272 Alpha virt. eigenvalues -- 2.04971 2.05660 2.09089 2.11046 2.13844 Alpha virt. eigenvalues -- 2.16215 2.17682 2.18993 2.21217 2.23665 Alpha virt. eigenvalues -- 2.27632 2.31724 2.34431 2.35268 2.39900 Alpha virt. eigenvalues -- 2.43344 2.46619 2.50321 2.55955 2.58450 Alpha virt. eigenvalues -- 2.62139 2.66111 2.69341 2.72123 2.72747 Alpha virt. eigenvalues -- 2.75653 2.76111 2.79929 2.81046 2.82904 Alpha virt. eigenvalues -- 2.85519 2.86402 2.88770 2.89868 2.91962 Alpha virt. eigenvalues -- 2.93585 2.94551 2.95863 2.97890 2.98071 Alpha virt. eigenvalues -- 3.00056 3.03317 3.04616 3.06565 3.07673 Alpha virt. eigenvalues -- 3.08789 3.09145 3.09711 3.11695 3.12824 Alpha virt. eigenvalues -- 3.13797 3.15914 3.18430 3.19448 3.21172 Alpha virt. eigenvalues -- 3.22806 3.23523 3.26253 3.27862 3.28684 Alpha virt. eigenvalues -- 3.29055 3.29671 3.32910 3.35040 3.35353 Alpha virt. eigenvalues -- 3.38992 3.40372 3.40671 3.43006 3.43805 Alpha virt. eigenvalues -- 3.45075 3.47032 3.47552 3.48270 3.51826 Alpha virt. eigenvalues -- 3.53020 3.53466 3.54858 3.55703 3.56716 Alpha virt. eigenvalues -- 3.58110 3.59229 3.60655 3.63246 3.64108 Alpha virt. eigenvalues -- 3.65193 3.67186 3.69245 3.70949 3.73284 Alpha virt. eigenvalues -- 3.76327 3.78755 3.82205 3.85229 3.86438 Alpha virt. eigenvalues -- 3.88584 3.90878 3.91616 3.94858 3.95831 Alpha virt. eigenvalues -- 3.96860 3.97725 3.99166 4.01506 4.02261 Alpha virt. eigenvalues -- 4.03024 4.05655 4.06325 4.09282 4.10105 Alpha virt. eigenvalues -- 4.10661 4.11052 4.12186 4.13157 4.15570 Alpha virt. eigenvalues -- 4.16360 4.16716 4.18329 4.21307 4.23234 Alpha virt. eigenvalues -- 4.25441 4.26249 4.29066 4.30239 4.31652 Alpha virt. eigenvalues -- 4.35318 4.35587 4.37871 4.40836 4.42971 Alpha virt. eigenvalues -- 4.43758 4.48842 4.50349 4.51743 4.57401 Alpha virt. eigenvalues -- 4.59369 4.61157 4.63353 4.67608 4.69053 Alpha virt. eigenvalues -- 4.69858 4.71673 4.76462 4.77283 4.77896 Alpha virt. eigenvalues -- 4.80308 4.83479 4.85549 4.87266 4.87643 Alpha virt. eigenvalues -- 4.92734 5.01989 5.03400 5.05224 5.06032 Alpha virt. eigenvalues -- 5.08174 5.12564 5.13479 5.16928 5.20265 Alpha virt. eigenvalues -- 5.23521 5.25062 5.25374 5.25968 5.29443 Alpha virt. eigenvalues -- 5.31624 5.32436 5.34978 5.35671 5.36784 Alpha virt. eigenvalues -- 5.41327 5.42105 5.45216 5.48265 5.49876 Alpha virt. eigenvalues -- 5.55905 5.59085 5.60255 5.61348 5.65968 Alpha virt. eigenvalues -- 5.66235 5.68033 5.71909 5.72234 5.73966 Alpha virt. eigenvalues -- 5.80171 5.85901 5.99586 6.16233 6.21795 Alpha virt. eigenvalues -- 6.42026 6.52517 6.56027 6.58919 6.66401 Alpha virt. eigenvalues -- 6.74499 6.82644 6.88860 6.93439 6.97452 Alpha virt. eigenvalues -- 7.14912 7.23748 7.27796 7.44425 7.63507 Alpha virt. eigenvalues -- 23.36961 23.43621 23.61130 23.89684 23.92237 Alpha virt. eigenvalues -- 44.51810 44.63455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.864661 -0.073986 -0.003166 0.005284 -0.008686 0.034996 2 C -0.073986 5.547579 0.028357 -0.025692 0.017199 0.086208 3 C -0.003166 0.028357 6.727338 0.335264 0.292526 -0.296094 4 H 0.005284 -0.025692 0.335264 0.455474 -0.000679 -0.146091 5 H -0.008686 0.017199 0.292526 -0.000679 0.340636 0.028241 6 C 0.034996 0.086208 -0.296094 -0.146091 0.028241 6.017755 7 O -0.008708 -0.008551 0.009673 0.028047 -0.008063 -0.215283 8 H -0.075162 0.014721 0.007276 0.024553 -0.003995 -0.041757 9 C 0.003499 -0.002367 0.012173 -0.012006 -0.010526 -0.218646 10 H -0.000387 0.003014 -0.022405 -0.000914 -0.009627 -0.043927 11 H 0.000045 0.003414 -0.013716 -0.008677 0.005022 -0.031764 12 H 0.000006 -0.001497 0.006694 0.001028 -0.000534 -0.043588 13 C -0.002882 -0.395887 -0.176625 -0.000728 -0.042719 -0.021857 14 H -0.004463 -0.019786 -0.004852 -0.003380 0.002677 -0.002330 15 H -0.002558 -0.031738 -0.011394 -0.006730 -0.000698 0.000698 16 H -0.014773 -0.042981 -0.001617 -0.002153 0.001824 -0.001356 17 H 0.001195 -0.012560 -0.063167 -0.007498 0.009587 0.359741 7 8 9 10 11 12 1 O -0.008708 -0.075162 0.003499 -0.000387 0.000045 0.000006 2 C -0.008551 0.014721 -0.002367 0.003014 0.003414 -0.001497 3 C 0.009673 0.007276 0.012173 -0.022405 -0.013716 0.006694 4 H 0.028047 0.024553 -0.012006 -0.000914 -0.008677 0.001028 5 H -0.008063 -0.003995 -0.010526 -0.009627 0.005022 -0.000534 6 C -0.215283 -0.041757 -0.218646 -0.043927 -0.031764 -0.043588 7 O 8.760421 0.186586 0.040961 -0.007036 -0.002881 -0.010557 8 H 0.186586 0.528388 -0.022492 -0.000641 -0.001078 0.003184 9 C 0.040961 -0.022492 6.382380 0.406090 0.407891 0.410624 10 H -0.007036 -0.000641 0.406090 0.318171 0.021314 0.021891 11 H -0.002881 -0.001078 0.407891 0.021314 0.305796 0.023416 12 H -0.010557 0.003184 0.410624 0.021891 0.023416 0.300995 13 C -0.000772 0.014368 -0.005115 0.000789 -0.000145 -0.000046 14 H -0.000080 -0.000317 -0.000391 -0.000022 0.000117 -0.000015 15 H -0.000157 -0.000647 0.000277 0.000011 0.000028 0.000009 16 H 0.000090 0.000485 -0.000107 0.000012 0.000007 -0.000005 17 H -0.109089 0.025363 -0.031411 -0.001782 -0.005854 -0.004837 13 14 15 16 17 1 O -0.002882 -0.004463 -0.002558 -0.014773 0.001195 2 C -0.395887 -0.019786 -0.031738 -0.042981 -0.012560 3 C -0.176625 -0.004852 -0.011394 -0.001617 -0.063167 4 H -0.000728 -0.003380 -0.006730 -0.002153 -0.007498 5 H -0.042719 0.002677 -0.000698 0.001824 0.009587 6 C -0.021857 -0.002330 0.000698 -0.001356 0.359741 7 O -0.000772 -0.000080 -0.000157 0.000090 -0.109089 8 H 0.014368 -0.000317 -0.000647 0.000485 0.025363 9 C -0.005115 -0.000391 0.000277 -0.000107 -0.031411 10 H 0.000789 -0.000022 0.000011 0.000012 -0.001782 11 H -0.000145 0.000117 0.000028 0.000007 -0.005854 12 H -0.000046 -0.000015 0.000009 -0.000005 -0.004837 13 C 6.598185 0.383454 0.394399 0.408249 -0.001990 14 H 0.383454 0.335813 0.012313 0.017559 -0.000252 15 H 0.394399 0.012313 0.321141 0.019562 0.000371 16 H 0.408249 0.017559 0.019562 0.323867 0.000667 17 H -0.001990 -0.000252 0.000371 0.000667 0.463190 Mulliken charges: 1 1 O -0.714915 2 C 0.914553 3 C -0.826265 4 H 0.364899 5 H 0.387813 6 C 0.535054 7 O -0.654601 8 H 0.341164 9 C -1.360833 10 H 0.315448 11 H 0.297063 12 H 0.293232 13 C -1.150677 14 H 0.283955 15 H 0.305113 16 H 0.290671 17 H 0.378326 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.714915 2 C 0.914553 3 C -0.073553 6 C 0.913380 7 O -0.313437 9 C -0.455090 13 C -0.270938 Electronic spatial extent (au): = 967.3686 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6608 Y= -4.6885 Z= 0.7101 Tot= 5.0244 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.2720 YY= -49.7465 ZZ= -42.8518 XY= -0.9203 XZ= -1.5250 YZ= 0.8558 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3514 YY= -4.1230 ZZ= 2.7716 XY= -0.9203 XZ= -1.5250 YZ= 0.8558 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9673 YYY= -53.0378 ZZZ= 4.4416 XYY= -1.5313 XXY= -30.6856 XXZ= 4.8391 XZZ= -1.0504 YZZ= -16.2593 YYZ= 2.9892 XYZ= -3.0267 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -843.7987 YYYY= -306.3515 ZZZZ= -84.8289 XXXY= 5.5358 XXXZ= -23.2776 YYYX= 11.8088 YYYZ= 6.9968 ZZZX= -18.6895 ZZZY= 10.9235 XXYY= -224.9405 XXZZ= -158.9528 YYZZ= -65.8429 XXYZ= 7.6529 YYXZ= -12.5945 ZZXY= 3.7191 N-N= 3.173396444416D+02 E-N=-1.445254922004D+03 KE= 3.453258328320D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.529 0.292 86.207 1.560 -0.401 72.902 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000066302 -0.000337178 0.000392178 2 6 0.000062479 0.000189836 0.000186091 3 6 -0.000019244 -0.000005824 0.000111209 4 1 0.000100434 -0.000163130 0.000226360 5 1 -0.000022959 0.000045607 0.000266088 6 6 -0.000035022 0.000042337 -0.000013761 7 8 0.000168413 -0.000026338 -0.000127605 8 1 -0.000145021 -0.000013212 -0.000029912 9 6 -0.000045991 0.000007171 -0.000063026 10 1 0.000053270 -0.000070961 -0.000022429 11 1 -0.000065467 0.000074284 0.000019598 12 1 -0.000036145 0.000031880 -0.000173675 13 6 -0.000020416 0.000020245 -0.000108097 14 1 0.000234779 -0.000059815 -0.000219500 15 1 -0.000066444 0.000115248 -0.000161013 16 1 0.000042072 0.000000008 -0.000206597 17 1 -0.000138437 0.000149840 -0.000075910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392178 RMS 0.000133083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000294458 Current lowest Hessian eigenvalue = 0.0000127060 Pt 72 Step number 1 out of a maximum of 40 Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 7.18588 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.479126 1.577691 0.051939 2 6 0 1.404292 0.367174 -0.014309 3 6 0 0.096382 -0.318759 -0.341582 4 1 0 0.017638 -0.364514 -1.433798 5 1 0 0.120332 -1.346589 0.021805 6 6 0 -1.118322 0.421926 0.215241 7 8 0 -1.262099 1.694265 -0.396789 8 1 0 -0.406939 2.136022 -0.313525 9 6 0 -2.398050 -0.350542 -0.022311 10 1 0 -2.557215 -0.489273 -1.092422 11 1 0 -2.351765 -1.328483 0.455645 12 1 0 -3.245912 0.197108 0.386868 13 6 0 2.592199 -0.511915 0.241083 14 1 0 2.414132 -1.061262 1.168602 15 1 0 2.689419 -1.253928 -0.552149 16 1 0 3.499222 0.078095 0.331032 17 1 0 -0.972441 0.552983 1.294670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214636 0.000000 3 C 2.379783 1.512693 0.000000 4 H 2.848776 2.114977 1.096006 0.000000 5 H 3.224693 2.141691 1.090439 1.758920 0.000000 6 C 2.847665 2.533628 1.527800 2.151330 2.167792 7 O 2.780155 3.002849 2.429154 2.636605 3.366472 8 H 2.000634 2.549296 2.506007 2.772716 3.538225 9 C 4.330830 3.869494 2.514982 2.797863 2.708561 10 H 4.676959 4.193968 2.763044 2.600379 3.024194 11 H 4.825407 4.147779 2.765599 3.180142 2.509942 12 H 4.933981 4.670574 3.459435 3.779022 3.721273 13 C 2.375113 1.499715 2.570196 3.074951 2.618185 14 H 3.014174 2.111749 2.864250 3.605707 2.580324 15 H 3.138121 2.137474 2.764547 2.950725 2.634050 16 H 2.531298 2.142792 3.491307 3.928353 3.679979 17 H 2.933358 2.719708 2.140010 3.044109 2.534307 6 7 8 9 10 6 C 0.000000 7 O 1.419190 0.000000 8 H 1.929711 0.966116 0.000000 9 C 1.513553 2.368936 3.198801 0.000000 10 H 2.147249 2.632312 3.481744 1.090742 0.000000 11 H 2.154787 3.324308 4.046821 1.089473 1.772849 12 H 2.146308 2.605976 3.508519 1.089137 1.770233 13 C 3.826315 4.486616 4.039058 4.999800 5.319324 14 H 3.948034 4.853663 4.514173 5.008042 5.491237 15 H 4.230398 4.932594 4.597406 5.194148 5.329518 16 H 4.631775 5.080542 4.461906 5.923377 6.247284 17 H 1.097099 2.060937 2.326391 2.140831 3.048937 11 12 13 14 15 11 H 0.000000 12 H 1.769649 0.000000 13 C 5.015536 5.882815 0.000000 14 H 4.826333 5.850701 1.092603 0.000000 15 H 5.141473 6.181862 1.090529 1.753250 0.000000 16 H 6.018973 6.746415 1.085768 1.782436 1.791668 17 H 2.479196 2.473746 3.866615 3.753739 4.481617 16 17 16 H 0.000000 17 H 4.598901 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1468375 1.6316241 1.3087050 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.3228901297 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.479126 1.577691 0.051939 2 C 2 1.9255 1.100 1.404292 0.367174 -0.014309 3 C 3 1.9255 1.100 0.096382 -0.318759 -0.341582 4 H 4 1.4430 1.100 0.017638 -0.364514 -1.433798 5 H 5 1.4430 1.100 0.120332 -1.346589 0.021805 6 C 6 1.9255 1.100 -1.118322 0.421926 0.215241 7 O 7 1.7500 1.100 -1.262099 1.694265 -0.396789 8 H 8 1.4430 1.100 -0.406939 2.136022 -0.313525 9 C 9 1.9255 1.100 -2.398050 -0.350542 -0.022311 10 H 10 1.4430 1.100 -2.557215 -0.489273 -1.092422 11 H 11 1.4430 1.100 -2.351765 -1.328483 0.455645 12 H 12 1.4430 1.100 -3.245912 0.197108 0.386868 13 C 13 1.9255 1.100 2.592199 -0.511915 0.241083 14 H 14 1.4430 1.100 2.414132 -1.061262 1.168602 15 H 15 1.4430 1.100 2.689419 -1.253928 -0.552149 16 H 16 1.4430 1.100 3.499222 0.078095 0.331032 17 H 17 1.4430 1.100 -0.972441 0.552983 1.294670 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.72D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001111 -0.000709 0.003054 Rot= 0.999999 -0.001018 0.001088 -0.000065 Ang= -0.17 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5394843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1324. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1328 931. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1324. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1337 1319. Error on total polarization charges = 0.01152 SCF Done: E(RM062X) = -346.999449509 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10556094D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63503 -19.61869 -10.64430 -10.59360 -10.54591 Alpha occ. eigenvalues -- -10.54218 -10.52510 -1.18819 -1.14272 -0.89798 Alpha occ. eigenvalues -- -0.85161 -0.79918 -0.68415 -0.63128 -0.59966 Alpha occ. eigenvalues -- -0.55750 -0.55429 -0.52863 -0.50278 -0.48612 Alpha occ. eigenvalues -- -0.46230 -0.45599 -0.44912 -0.43707 -0.42752 Alpha occ. eigenvalues -- -0.40780 -0.35036 -0.33376 Alpha virt. eigenvalues -- 0.00821 0.01422 0.03128 0.03407 0.04268 Alpha virt. eigenvalues -- 0.05655 0.05993 0.06981 0.08033 0.08190 Alpha virt. eigenvalues -- 0.09230 0.09900 0.11070 0.11956 0.13039 Alpha virt. eigenvalues -- 0.13529 0.13970 0.14929 0.15398 0.16942 Alpha virt. eigenvalues -- 0.17051 0.17782 0.18946 0.19721 0.21205 Alpha virt. eigenvalues -- 0.21392 0.21788 0.22464 0.23190 0.23466 Alpha virt. eigenvalues -- 0.24594 0.24629 0.25411 0.26055 0.26728 Alpha virt. eigenvalues -- 0.26987 0.27320 0.28096 0.28583 0.28945 Alpha virt. eigenvalues -- 0.29774 0.30152 0.30694 0.31434 0.31598 Alpha virt. eigenvalues -- 0.31656 0.31977 0.32409 0.32912 0.34228 Alpha virt. eigenvalues -- 0.34872 0.35221 0.35523 0.36413 0.36618 Alpha virt. eigenvalues -- 0.37768 0.38322 0.38683 0.39467 0.39778 Alpha virt. eigenvalues -- 0.41053 0.41364 0.42244 0.42836 0.43077 Alpha virt. eigenvalues -- 0.43491 0.43959 0.45090 0.45571 0.46004 Alpha virt. eigenvalues -- 0.46327 0.47543 0.47762 0.48592 0.48915 Alpha virt. eigenvalues -- 0.50082 0.50352 0.51130 0.51385 0.52410 Alpha virt. eigenvalues -- 0.53888 0.54644 0.55538 0.56577 0.57570 Alpha virt. eigenvalues -- 0.58143 0.59014 0.59272 0.60129 0.61637 Alpha virt. eigenvalues -- 0.62358 0.63000 0.64372 0.65372 0.65646 Alpha virt. eigenvalues -- 0.67225 0.67832 0.69387 0.69637 0.69877 Alpha virt. eigenvalues -- 0.70948 0.71445 0.72198 0.72489 0.73647 Alpha virt. eigenvalues -- 0.73909 0.74465 0.75207 0.75426 0.76685 Alpha virt. eigenvalues -- 0.76967 0.77728 0.78105 0.79475 0.81064 Alpha virt. eigenvalues -- 0.81395 0.81820 0.83727 0.84478 0.87143 Alpha virt. eigenvalues -- 0.88268 0.89003 0.90067 0.91416 0.92832 Alpha virt. eigenvalues -- 0.94518 0.95272 0.96874 0.97743 0.99865 Alpha virt. eigenvalues -- 1.01064 1.03620 1.04288 1.06201 1.07542 Alpha virt. eigenvalues -- 1.08772 1.10786 1.11205 1.12669 1.14006 Alpha virt. eigenvalues -- 1.15234 1.17605 1.18743 1.20360 1.21626 Alpha virt. eigenvalues -- 1.23239 1.24066 1.24963 1.25711 1.26767 Alpha virt. eigenvalues -- 1.27413 1.29153 1.30317 1.31454 1.32164 Alpha virt. eigenvalues -- 1.34627 1.36406 1.37388 1.37797 1.39560 Alpha virt. eigenvalues -- 1.40283 1.41669 1.44348 1.45948 1.47171 Alpha virt. eigenvalues -- 1.48000 1.50107 1.52691 1.54176 1.55540 Alpha virt. eigenvalues -- 1.56520 1.58924 1.60936 1.62323 1.64868 Alpha virt. eigenvalues -- 1.65427 1.66658 1.66839 1.68404 1.69193 Alpha virt. eigenvalues -- 1.70146 1.70835 1.72581 1.74539 1.76461 Alpha virt. eigenvalues -- 1.77649 1.78888 1.84050 1.87777 1.89167 Alpha virt. eigenvalues -- 1.91705 1.93519 1.95034 1.96999 1.99240 Alpha virt. eigenvalues -- 2.05071 2.05655 2.09069 2.10890 2.13836 Alpha virt. eigenvalues -- 2.16402 2.17542 2.18954 2.21138 2.23660 Alpha virt. eigenvalues -- 2.27590 2.31660 2.34549 2.35382 2.40022 Alpha virt. eigenvalues -- 2.43301 2.46795 2.50405 2.55865 2.58213 Alpha virt. eigenvalues -- 2.62200 2.66131 2.69209 2.72122 2.72939 Alpha virt. eigenvalues -- 2.75643 2.76225 2.79932 2.80891 2.82948 Alpha virt. eigenvalues -- 2.85598 2.86317 2.88774 2.89805 2.92124 Alpha virt. eigenvalues -- 2.93513 2.94505 2.95925 2.97889 2.98060 Alpha virt. eigenvalues -- 2.99999 3.03141 3.04575 3.06568 3.07730 Alpha virt. eigenvalues -- 3.08758 3.09178 3.09559 3.11745 3.12867 Alpha virt. eigenvalues -- 3.13847 3.15822 3.18340 3.19487 3.21152 Alpha virt. eigenvalues -- 3.22750 3.23499 3.26183 3.27904 3.28641 Alpha virt. eigenvalues -- 3.28884 3.29731 3.32916 3.35086 3.35417 Alpha virt. eigenvalues -- 3.38997 3.40329 3.40868 3.43037 3.43895 Alpha virt. eigenvalues -- 3.45106 3.46934 3.47607 3.48319 3.51858 Alpha virt. eigenvalues -- 3.53057 3.53514 3.54823 3.55684 3.56648 Alpha virt. eigenvalues -- 3.58148 3.59133 3.60593 3.63135 3.64051 Alpha virt. eigenvalues -- 3.65326 3.67028 3.69286 3.70599 3.73237 Alpha virt. eigenvalues -- 3.76334 3.78712 3.82234 3.85237 3.86425 Alpha virt. eigenvalues -- 3.88675 3.90826 3.91610 3.94845 3.96039 Alpha virt. eigenvalues -- 3.96819 3.97721 3.99211 4.01558 4.02244 Alpha virt. eigenvalues -- 4.02865 4.05702 4.06356 4.09363 4.10258 Alpha virt. eigenvalues -- 4.10708 4.11119 4.12166 4.13165 4.15656 Alpha virt. eigenvalues -- 4.16424 4.16705 4.18221 4.21425 4.23265 Alpha virt. eigenvalues -- 4.25458 4.26280 4.29166 4.30265 4.31653 Alpha virt. eigenvalues -- 4.35251 4.35594 4.37945 4.40894 4.42893 Alpha virt. eigenvalues -- 4.43800 4.48796 4.50360 4.51817 4.57454 Alpha virt. eigenvalues -- 4.59371 4.61145 4.63305 4.67481 4.69023 Alpha virt. eigenvalues -- 4.69882 4.71696 4.76332 4.77247 4.77955 Alpha virt. eigenvalues -- 4.80328 4.83488 4.85476 4.87263 4.87767 Alpha virt. eigenvalues -- 4.92748 5.02035 5.03359 5.05152 5.06078 Alpha virt. eigenvalues -- 5.08203 5.12577 5.13571 5.16976 5.20280 Alpha virt. eigenvalues -- 5.23515 5.25141 5.25337 5.25999 5.29301 Alpha virt. eigenvalues -- 5.31637 5.32420 5.34933 5.35638 5.36811 Alpha virt. eigenvalues -- 5.41362 5.42038 5.45341 5.48219 5.49762 Alpha virt. eigenvalues -- 5.56002 5.59088 5.60229 5.61340 5.65920 Alpha virt. eigenvalues -- 5.66218 5.68118 5.71891 5.72345 5.74017 Alpha virt. eigenvalues -- 5.80207 5.85976 5.99547 6.16075 6.22095 Alpha virt. eigenvalues -- 6.42000 6.52551 6.56070 6.58952 6.66434 Alpha virt. eigenvalues -- 6.74604 6.82458 6.88976 6.93458 6.97448 Alpha virt. eigenvalues -- 7.14908 7.23694 7.27740 7.44398 7.63446 Alpha virt. eigenvalues -- 23.37039 23.43635 23.61202 23.89756 23.92228 Alpha virt. eigenvalues -- 44.51823 44.63522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.865983 -0.077192 0.001938 0.005289 -0.008393 0.032822 2 C -0.077192 5.548158 0.027372 -0.024619 0.016619 0.082400 3 C 0.001938 0.027372 6.724646 0.336727 0.286789 -0.291024 4 H 0.005289 -0.024619 0.336727 0.455550 -0.001004 -0.146720 5 H -0.008393 0.016619 0.286789 -0.001004 0.341470 0.028450 6 C 0.032822 0.082400 -0.291024 -0.146720 0.028450 6.023392 7 O -0.009066 -0.009343 0.015072 0.027986 -0.008200 -0.220542 8 H -0.073723 0.014257 0.007104 0.024370 -0.003953 -0.040470 9 C 0.003697 -0.002011 0.011015 -0.011256 -0.009979 -0.222458 10 H -0.000430 0.003188 -0.022824 -0.001001 -0.009620 -0.043862 11 H 0.000048 0.003389 -0.013184 -0.008481 0.005167 -0.032321 12 H -0.000005 -0.001476 0.006547 0.001003 -0.000549 -0.043409 13 C -0.006673 -0.393889 -0.177577 -0.001605 -0.039950 -0.021039 14 H -0.004905 -0.018397 -0.005164 -0.003371 0.002438 -0.002064 15 H -0.002286 -0.032571 -0.011085 -0.006987 -0.000225 0.000724 16 H -0.013866 -0.044656 -0.001880 -0.002192 0.001737 -0.001339 17 H 0.001367 -0.011465 -0.064762 -0.007738 0.009586 0.359774 7 8 9 10 11 12 1 O -0.009066 -0.073723 0.003697 -0.000430 0.000048 -0.000005 2 C -0.009343 0.014257 -0.002011 0.003188 0.003389 -0.001476 3 C 0.015072 0.007104 0.011015 -0.022824 -0.013184 0.006547 4 H 0.027986 0.024370 -0.011256 -0.001001 -0.008481 0.001003 5 H -0.008200 -0.003953 -0.009979 -0.009620 0.005167 -0.000549 6 C -0.220542 -0.040470 -0.222458 -0.043862 -0.032321 -0.043409 7 O 8.760946 0.187808 0.041304 -0.007151 -0.002870 -0.010564 8 H 0.187808 0.526374 -0.022593 -0.000604 -0.001086 0.003203 9 C 0.041304 -0.022593 6.387038 0.405889 0.407684 0.410667 10 H -0.007151 -0.000604 0.405889 0.318269 0.021248 0.021811 11 H -0.002870 -0.001086 0.407684 0.021248 0.305519 0.023555 12 H -0.010564 0.003203 0.410667 0.021811 0.023555 0.301083 13 C -0.000619 0.014137 -0.005256 0.000787 -0.000123 -0.000049 14 H -0.000064 -0.000332 -0.000384 -0.000023 0.000113 -0.000014 15 H -0.000177 -0.000635 0.000288 0.000013 0.000026 0.000008 16 H 0.000097 0.000475 -0.000109 0.000013 0.000007 -0.000005 17 H -0.109334 0.025654 -0.030803 -0.001727 -0.005832 -0.004980 13 14 15 16 17 1 O -0.006673 -0.004905 -0.002286 -0.013866 0.001367 2 C -0.393889 -0.018397 -0.032571 -0.044656 -0.011465 3 C -0.177577 -0.005164 -0.011085 -0.001880 -0.064762 4 H -0.001605 -0.003371 -0.006987 -0.002192 -0.007738 5 H -0.039950 0.002438 -0.000225 0.001737 0.009586 6 C -0.021039 -0.002064 0.000724 -0.001339 0.359774 7 O -0.000619 -0.000064 -0.000177 0.000097 -0.109334 8 H 0.014137 -0.000332 -0.000635 0.000475 0.025654 9 C -0.005256 -0.000384 0.000288 -0.000109 -0.030803 10 H 0.000787 -0.000023 0.000013 0.000013 -0.001727 11 H -0.000123 0.000113 0.000026 0.000007 -0.005832 12 H -0.000049 -0.000014 0.000008 -0.000005 -0.004980 13 C 6.601702 0.382496 0.394020 0.410402 -0.002064 14 H 0.382496 0.335880 0.012300 0.016982 -0.000251 15 H 0.394020 0.012300 0.321297 0.019902 0.000372 16 H 0.410402 0.016982 0.019902 0.324192 0.000631 17 H -0.002064 -0.000251 0.000372 0.000631 0.461865 Mulliken charges: 1 1 O -0.714605 2 C 0.920236 3 C -0.829710 4 H 0.364049 5 H 0.389617 6 C 0.537685 7 O -0.655283 8 H 0.340015 9 C -1.362734 10 H 0.316023 11 H 0.297142 12 H 0.293176 13 C -1.154702 14 H 0.284760 15 H 0.305016 16 H 0.289609 17 H 0.379706 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.714605 2 C 0.920236 3 C -0.076044 6 C 0.917391 7 O -0.315268 9 C -0.456394 13 C -0.275316 Electronic spatial extent (au): = 967.7280 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6630 Y= -4.6784 Z= 0.6967 Tot= 5.0138 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.2310 YY= -49.7011 ZZ= -42.8923 XY= -0.9244 XZ= -1.6321 YZ= 0.8154 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3771 YY= -4.0930 ZZ= 2.7159 XY= -0.9244 XZ= -1.6321 YZ= 0.8154 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0861 YYY= -52.8608 ZZZ= 4.1722 XYY= -1.5312 XXY= -30.5790 XXZ= 4.6590 XZZ= -0.9937 YZZ= -16.3282 YYZ= 2.8331 XYZ= -3.2466 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -844.5434 YYYY= -305.9373 ZZZZ= -84.7335 XXXY= 5.9292 XXXZ= -24.3357 YYYX= 12.0853 YYYZ= 6.3218 ZZZX= -19.5610 ZZZY= 10.5136 XXYY= -224.9187 XXZZ= -159.1606 YYZZ= -65.7875 XXYZ= 7.2685 YYXZ= -13.1987 ZZXY= 3.8216 N-N= 3.173228901297D+02 E-N=-1.445224333311D+03 KE= 3.453258912903D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.479 0.280 86.218 1.568 -0.240 72.916 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000064676 -0.000343208 0.000390928 2 6 0.000062715 0.000186863 0.000183618 3 6 -0.000021122 -0.000009616 0.000114223 4 1 0.000097012 -0.000164497 0.000225350 5 1 -0.000023704 0.000045545 0.000265712 6 6 -0.000032886 0.000041265 -0.000011600 7 8 0.000164432 -0.000030163 -0.000126139 8 1 -0.000132558 -0.000011964 -0.000031490 9 6 -0.000045287 0.000008385 -0.000063504 10 1 0.000055618 -0.000069922 -0.000021576 11 1 -0.000067463 0.000075805 0.000018707 12 1 -0.000032986 0.000033770 -0.000176207 13 6 -0.000023011 0.000020390 -0.000105638 14 1 0.000233803 -0.000054098 -0.000225888 15 1 -0.000069815 0.000118911 -0.000157161 16 1 0.000036808 0.000005539 -0.000204014 17 1 -0.000136880 0.000146996 -0.000075322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390928 RMS 0.000132762 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 40 Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09989 NET REACTION COORDINATE UP TO THIS POINT = 7.28578 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.475001 1.576230 0.077249 2 6 0 1.403435 0.366442 -0.003458 3 6 0 0.096298 -0.320373 -0.331276 4 1 0 0.023669 -0.375276 -1.423579 5 1 0 0.119009 -1.345721 0.039503 6 6 0 -1.120974 0.424046 0.213742 7 8 0 -1.260799 1.692500 -0.407442 8 1 0 -0.408372 2.137381 -0.314364 9 6 0 -2.399726 -0.349387 -0.025890 10 1 0 -2.553732 -0.493905 -1.096000 11 1 0 -2.355866 -1.324802 0.457447 12 1 0 -3.249543 0.200459 0.376216 13 6 0 2.595645 -0.512207 0.233303 14 1 0 2.428350 -1.067537 1.159264 15 1 0 2.686015 -1.248983 -0.565548 16 1 0 3.502495 0.078881 0.317828 17 1 0 -0.980905 0.562251 1.293006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214587 0.000000 3 C 2.380088 1.512543 0.000000 4 H 2.857836 2.114389 1.096091 0.000000 5 H 3.221481 2.140817 1.090565 1.758255 0.000000 6 C 2.843457 2.534390 1.527401 2.151730 2.167947 7 O 2.780836 3.003294 2.428821 2.637819 3.366663 8 H 2.003833 2.552554 2.509090 2.780371 3.540531 9 C 4.328065 3.870006 2.514804 2.797686 2.709425 10 H 4.678959 4.194402 2.763616 2.600841 3.026301 11 H 4.820381 4.147900 2.764791 3.178372 2.510004 12 H 4.929852 4.671392 3.459257 3.779504 3.721719 13 C 2.375239 1.499815 2.569491 3.062526 2.620311 14 H 3.011500 2.111556 2.866781 3.596219 2.581532 15 H 3.140314 2.137886 2.761129 2.930472 2.639122 16 H 2.531928 2.142888 3.490404 3.916757 3.681703 17 H 2.921933 2.721073 2.139552 3.044332 2.534056 6 7 8 9 10 6 C 0.000000 7 O 1.419294 0.000000 8 H 1.929305 0.966031 0.000000 9 C 1.513549 2.368974 3.198863 0.000000 10 H 2.147290 2.631759 3.483848 1.090751 0.000000 11 H 2.154720 3.324352 4.046620 1.089483 1.772777 12 H 2.146437 2.606800 3.507253 1.089132 1.770231 13 C 3.832780 4.488145 4.042817 5.004740 5.318219 14 H 3.964408 4.866435 4.526596 5.023012 5.498764 15 H 4.230778 4.924902 4.594103 5.192809 5.320382 16 H 4.637504 5.081216 4.464523 5.927712 6.245388 17 H 1.097056 2.060905 2.322169 2.140940 3.049033 11 12 13 14 15 11 H 0.000000 12 H 1.769655 0.000000 13 C 5.022749 5.890206 0.000000 14 H 4.842257 5.870216 1.092604 0.000000 15 H 5.145175 6.182123 1.090490 1.753366 0.000000 16 H 6.025796 6.753385 1.085775 1.782156 1.791708 17 H 2.479847 2.473482 3.881899 3.781152 4.492337 16 17 16 H 0.000000 17 H 4.613621 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1555466 1.6298437 1.3081041 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.3089945620 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.475001 1.576230 0.077249 2 C 2 1.9255 1.100 1.403435 0.366442 -0.003458 3 C 3 1.9255 1.100 0.096298 -0.320373 -0.331276 4 H 4 1.4430 1.100 0.023669 -0.375276 -1.423579 5 H 5 1.4430 1.100 0.119009 -1.345721 0.039503 6 C 6 1.9255 1.100 -1.120974 0.424046 0.213742 7 O 7 1.7500 1.100 -1.260799 1.692500 -0.407442 8 H 8 1.4430 1.100 -0.408372 2.137381 -0.314364 9 C 9 1.9255 1.100 -2.399726 -0.349387 -0.025890 10 H 10 1.4430 1.100 -2.553732 -0.493905 -1.096000 11 H 11 1.4430 1.100 -2.355866 -1.324802 0.457447 12 H 12 1.4430 1.100 -3.249543 0.200459 0.376216 13 C 13 1.9255 1.100 2.595645 -0.512207 0.233303 14 H 14 1.4430 1.100 2.428350 -1.067537 1.159264 15 H 15 1.4430 1.100 2.686015 -1.248983 -0.565548 16 H 16 1.4430 1.100 3.502495 0.078881 0.317828 17 H 17 1.4430 1.100 -0.980905 0.562251 1.293006 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.70D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001046 -0.000809 0.003085 Rot= 0.999999 -0.001029 0.001087 -0.000053 Ang= -0.17 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5386800. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1326. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1234 578. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1326. Iteration 1 A^-1*A deviation from orthogonality is 1.10D-15 for 1336 1320. Error on total polarization charges = 0.01152 SCF Done: E(RM062X) = -346.999531732 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10617686D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63498 -19.61871 -10.64424 -10.59342 -10.54589 Alpha occ. eigenvalues -- -10.54213 -10.52507 -1.18812 -1.14270 -0.89798 Alpha occ. eigenvalues -- -0.85162 -0.79912 -0.68410 -0.63113 -0.59970 Alpha occ. eigenvalues -- -0.55746 -0.55425 -0.52875 -0.50269 -0.48592 Alpha occ. eigenvalues -- -0.46240 -0.45592 -0.44910 -0.43694 -0.42761 Alpha occ. eigenvalues -- -0.40767 -0.35041 -0.33377 Alpha virt. eigenvalues -- 0.00836 0.01421 0.03123 0.03401 0.04288 Alpha virt. eigenvalues -- 0.05644 0.05989 0.06974 0.08058 0.08193 Alpha virt. eigenvalues -- 0.09231 0.09889 0.11089 0.11946 0.13049 Alpha virt. eigenvalues -- 0.13521 0.13972 0.14930 0.15357 0.16966 Alpha virt. eigenvalues -- 0.17054 0.17806 0.18894 0.19752 0.21224 Alpha virt. eigenvalues -- 0.21410 0.21812 0.22439 0.23212 0.23424 Alpha virt. eigenvalues -- 0.24569 0.24634 0.25387 0.26057 0.26717 Alpha virt. eigenvalues -- 0.26979 0.27318 0.28072 0.28582 0.28967 Alpha virt. eigenvalues -- 0.29735 0.30171 0.30678 0.31430 0.31632 Alpha virt. eigenvalues -- 0.31702 0.31965 0.32412 0.32935 0.34216 Alpha virt. eigenvalues -- 0.34858 0.35243 0.35510 0.36383 0.36601 Alpha virt. eigenvalues -- 0.37757 0.38353 0.38699 0.39495 0.39746 Alpha virt. eigenvalues -- 0.41028 0.41402 0.42181 0.42890 0.43083 Alpha virt. eigenvalues -- 0.43531 0.44008 0.45110 0.45537 0.45979 Alpha virt. eigenvalues -- 0.46331 0.47484 0.47746 0.48649 0.48904 Alpha virt. eigenvalues -- 0.50083 0.50370 0.51173 0.51392 0.52422 Alpha virt. eigenvalues -- 0.53855 0.54632 0.55452 0.56627 0.57649 Alpha virt. eigenvalues -- 0.58097 0.58905 0.59388 0.60126 0.61640 Alpha virt. eigenvalues -- 0.62314 0.62960 0.64424 0.65431 0.65696 Alpha virt. eigenvalues -- 0.67167 0.67757 0.69448 0.69673 0.69926 Alpha virt. eigenvalues -- 0.70907 0.71433 0.72170 0.72488 0.73639 Alpha virt. eigenvalues -- 0.73902 0.74450 0.75207 0.75423 0.76671 Alpha virt. eigenvalues -- 0.77055 0.77745 0.78198 0.79493 0.81080 Alpha virt. eigenvalues -- 0.81433 0.81818 0.83721 0.84537 0.87070 Alpha virt. eigenvalues -- 0.88099 0.88964 0.90285 0.91440 0.92851 Alpha virt. eigenvalues -- 0.94413 0.95294 0.96753 0.97780 0.99914 Alpha virt. eigenvalues -- 1.00951 1.03743 1.04269 1.06324 1.07494 Alpha virt. eigenvalues -- 1.08777 1.10545 1.11180 1.12928 1.13978 Alpha virt. eigenvalues -- 1.15185 1.17613 1.18704 1.20317 1.21604 Alpha virt. eigenvalues -- 1.23255 1.24109 1.24899 1.25665 1.26665 Alpha virt. eigenvalues -- 1.27412 1.29224 1.30215 1.31435 1.32123 Alpha virt. eigenvalues -- 1.34635 1.36400 1.37284 1.37771 1.39585 Alpha virt. eigenvalues -- 1.40283 1.41675 1.44249 1.45841 1.47187 Alpha virt. eigenvalues -- 1.48134 1.50230 1.52711 1.54120 1.55514 Alpha virt. eigenvalues -- 1.56719 1.59055 1.60889 1.62480 1.64853 Alpha virt. eigenvalues -- 1.65384 1.66574 1.66835 1.68462 1.69214 Alpha virt. eigenvalues -- 1.70179 1.70890 1.72591 1.74463 1.76403 Alpha virt. eigenvalues -- 1.77644 1.78899 1.83977 1.87697 1.89249 Alpha virt. eigenvalues -- 1.91691 1.93503 1.94986 1.97098 1.99216 Alpha virt. eigenvalues -- 2.05174 2.05649 2.09043 2.10740 2.13841 Alpha virt. eigenvalues -- 2.16595 2.17386 2.18925 2.21074 2.23655 Alpha virt. eigenvalues -- 2.27541 2.31602 2.34647 2.35504 2.40128 Alpha virt. eigenvalues -- 2.43263 2.46963 2.50495 2.55768 2.57965 Alpha virt. eigenvalues -- 2.62266 2.66145 2.69079 2.72125 2.73131 Alpha virt. eigenvalues -- 2.75646 2.76340 2.79933 2.80742 2.82985 Alpha virt. eigenvalues -- 2.85640 2.86280 2.88777 2.89750 2.92284 Alpha virt. eigenvalues -- 2.93443 2.94458 2.95987 2.97844 2.98089 Alpha virt. eigenvalues -- 2.99941 3.02954 3.04527 3.06577 3.07746 Alpha virt. eigenvalues -- 3.08723 3.09141 3.09528 3.11811 3.12889 Alpha virt. eigenvalues -- 3.13917 3.15733 3.18259 3.19516 3.21123 Alpha virt. eigenvalues -- 3.22699 3.23476 3.26088 3.27957 3.28591 Alpha virt. eigenvalues -- 3.28711 3.29810 3.32928 3.35141 3.35482 Alpha virt. eigenvalues -- 3.39003 3.40284 3.41066 3.43069 3.43983 Alpha virt. eigenvalues -- 3.45127 3.46864 3.47665 3.48371 3.51849 Alpha virt. eigenvalues -- 3.53108 3.53579 3.54781 3.55636 3.56595 Alpha virt. eigenvalues -- 3.58182 3.59064 3.60528 3.63022 3.63981 Alpha virt. eigenvalues -- 3.65469 3.66869 3.69317 3.70267 3.73208 Alpha virt. eigenvalues -- 3.76336 3.78674 3.82257 3.85238 3.86439 Alpha virt. eigenvalues -- 3.88770 3.90756 3.91598 3.94832 3.96235 Alpha virt. eigenvalues -- 3.96775 3.97746 3.99252 4.01606 4.02209 Alpha virt. eigenvalues -- 4.02720 4.05716 4.06412 4.09431 4.10385 Alpha virt. eigenvalues -- 4.10780 4.11188 4.12147 4.13197 4.15744 Alpha virt. eigenvalues -- 4.16481 4.16711 4.18128 4.21541 4.23288 Alpha virt. eigenvalues -- 4.25477 4.26313 4.29241 4.30319 4.31658 Alpha virt. eigenvalues -- 4.35181 4.35588 4.38031 4.40957 4.42799 Alpha virt. eigenvalues -- 4.43854 4.48750 4.50368 4.51890 4.57471 Alpha virt. eigenvalues -- 4.59393 4.61139 4.63247 4.67359 4.68987 Alpha virt. eigenvalues -- 4.69886 4.71738 4.76206 4.77220 4.78003 Alpha virt. eigenvalues -- 4.80356 4.83493 4.85417 4.87215 4.87931 Alpha virt. eigenvalues -- 4.92762 5.02030 5.03365 5.05058 5.06153 Alpha virt. eigenvalues -- 5.08241 5.12588 5.13668 5.17030 5.20278 Alpha virt. eigenvalues -- 5.23498 5.25163 5.25326 5.26070 5.29154 Alpha virt. eigenvalues -- 5.31657 5.32412 5.34887 5.35611 5.36827 Alpha virt. eigenvalues -- 5.41392 5.41976 5.45468 5.48173 5.49651 Alpha virt. eigenvalues -- 5.56100 5.59093 5.60204 5.61338 5.65864 Alpha virt. eigenvalues -- 5.66213 5.68213 5.71871 5.72463 5.74064 Alpha virt. eigenvalues -- 5.80235 5.86043 5.99508 6.15924 6.22411 Alpha virt. eigenvalues -- 6.41970 6.52583 6.56137 6.58984 6.66468 Alpha virt. eigenvalues -- 6.74705 6.82251 6.89100 6.93471 6.97445 Alpha virt. eigenvalues -- 7.14901 7.23640 7.27680 7.44369 7.63384 Alpha virt. eigenvalues -- 23.37127 23.43639 23.61292 23.89834 23.92221 Alpha virt. eigenvalues -- 44.51834 44.63588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.867156 -0.080844 0.007327 0.005255 -0.008104 0.030610 2 C -0.080844 5.549872 0.025310 -0.023636 0.016031 0.078551 3 C 0.007327 0.025310 6.722887 0.338357 0.280716 -0.285364 4 H 0.005255 -0.023636 0.338357 0.455295 -0.001367 -0.146928 5 H -0.008104 0.016031 0.280716 -0.001367 0.342804 0.028454 6 C 0.030610 0.078551 -0.285364 -0.146928 0.028454 6.027969 7 O -0.009380 -0.010110 0.020459 0.027842 -0.008346 -0.225753 8 H -0.072051 0.013766 0.006875 0.024171 -0.003915 -0.039116 9 C 0.003919 -0.001708 0.009952 -0.010621 -0.009394 -0.226270 10 H -0.000472 0.003356 -0.023227 -0.001076 -0.009608 -0.043799 11 H 0.000048 0.003385 -0.012674 -0.008292 0.005306 -0.032872 12 H -0.000016 -0.001456 0.006378 0.000975 -0.000567 -0.043188 13 C -0.010264 -0.391511 -0.178935 -0.002382 -0.037210 -0.020217 14 H -0.005337 -0.017108 -0.005402 -0.003364 0.002153 -0.001808 15 H -0.002012 -0.033422 -0.010764 -0.007266 0.000294 0.000742 16 H -0.013047 -0.046110 -0.002116 -0.002216 0.001642 -0.001320 17 H 0.001456 -0.010218 -0.066309 -0.007921 0.009530 0.359818 7 8 9 10 11 12 1 O -0.009380 -0.072051 0.003919 -0.000472 0.000048 -0.000016 2 C -0.010110 0.013766 -0.001708 0.003356 0.003385 -0.001456 3 C 0.020459 0.006875 0.009952 -0.023227 -0.012674 0.006378 4 H 0.027842 0.024171 -0.010621 -0.001076 -0.008292 0.000975 5 H -0.008346 -0.003915 -0.009394 -0.009608 0.005306 -0.000567 6 C -0.225753 -0.039116 -0.226270 -0.043799 -0.032872 -0.043188 7 O 8.761522 0.188998 0.041697 -0.007269 -0.002864 -0.010561 8 H 0.188998 0.524305 -0.022698 -0.000570 -0.001093 0.003219 9 C 0.041697 -0.022698 6.391724 0.405673 0.407462 0.410683 10 H -0.007269 -0.000570 0.405673 0.318360 0.021197 0.021741 11 H -0.002864 -0.001093 0.407462 0.021197 0.305264 0.023680 12 H -0.010561 0.003219 0.410683 0.021741 0.023680 0.301177 13 C -0.000461 0.013865 -0.005407 0.000784 -0.000099 -0.000051 14 H -0.000048 -0.000347 -0.000375 -0.000024 0.000110 -0.000012 15 H -0.000198 -0.000623 0.000298 0.000015 0.000023 0.000008 16 H 0.000104 0.000462 -0.000111 0.000014 0.000006 -0.000005 17 H -0.109632 0.026012 -0.030262 -0.001662 -0.005814 -0.005120 13 14 15 16 17 1 O -0.010264 -0.005337 -0.002012 -0.013047 0.001456 2 C -0.391511 -0.017108 -0.033422 -0.046110 -0.010218 3 C -0.178935 -0.005402 -0.010764 -0.002116 -0.066309 4 H -0.002382 -0.003364 -0.007266 -0.002216 -0.007921 5 H -0.037210 0.002153 0.000294 0.001642 0.009530 6 C -0.020217 -0.001808 0.000742 -0.001320 0.359818 7 O -0.000461 -0.000048 -0.000198 0.000104 -0.109632 8 H 0.013865 -0.000347 -0.000623 0.000462 0.026012 9 C -0.005407 -0.000375 0.000298 -0.000111 -0.030262 10 H 0.000784 -0.000024 0.000015 0.000014 -0.001662 11 H -0.000099 0.000110 0.000023 0.000006 -0.005814 12 H -0.000051 -0.000012 0.000008 -0.000005 -0.005120 13 C 6.604944 0.381548 0.393628 0.412402 -0.002097 14 H 0.381548 0.335958 0.012275 0.016394 -0.000253 15 H 0.393628 0.012275 0.321532 0.020248 0.000373 16 H 0.412402 0.016394 0.020248 0.324538 0.000596 17 H -0.002097 -0.000253 0.000373 0.000596 0.460444 Mulliken charges: 1 1 O -0.714244 2 C 0.925850 3 C -0.833470 4 H 0.363173 5 H 0.391579 6 C 0.540491 7 O -0.656001 8 H 0.338739 9 C -1.364561 10 H 0.316566 11 H 0.297227 12 H 0.293116 13 C -1.158536 14 H 0.285641 15 H 0.304848 16 H 0.288519 17 H 0.381060 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.714244 2 C 0.925850 3 C -0.078717 6 C 0.921551 7 O -0.317262 9 C -0.457651 13 C -0.279527 Electronic spatial extent (au): = 968.0332 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6642 Y= -4.6678 Z= 0.6828 Tot= 5.0025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.1884 YY= -49.6536 ZZ= -42.9359 XY= -0.9291 XZ= -1.7377 YZ= 0.7737 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4042 YY= -4.0609 ZZ= 2.6567 XY= -0.9291 XZ= -1.7377 YZ= 0.7737 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1928 YYY= -52.6727 ZZZ= 3.9002 XYY= -1.5322 XXY= -30.4642 XXZ= 4.4772 XZZ= -0.9435 YZZ= -16.4000 YYZ= 2.6734 XYZ= -3.4630 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.2085 YYYY= -305.4579 ZZZZ= -84.7092 XXXY= 6.2980 XXXZ= -25.3767 YYYX= 12.3515 YYYZ= 5.6386 ZZZX= -20.4245 ZZZY= 10.0983 XXYY= -224.8559 XXZZ= -159.3718 YYZZ= -65.7436 XXYZ= 6.8798 YYXZ= -13.7925 ZZXY= 3.9134 N-N= 3.173089945620D+02 E-N=-1.445199348892D+03 KE= 3.453259817289D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.430 0.269 86.225 1.574 -0.079 72.933 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000061767 -0.000360244 0.000386439 2 6 0.000061666 0.000193358 0.000184029 3 6 -0.000023740 -0.000013316 0.000118221 4 1 0.000093683 -0.000164945 0.000223198 5 1 -0.000024681 0.000043711 0.000265383 6 6 -0.000031798 0.000039788 -0.000009656 7 8 0.000161623 -0.000031058 -0.000120966 8 1 -0.000122820 -0.000012592 -0.000033691 9 6 -0.000044730 0.000009500 -0.000063638 10 1 0.000056883 -0.000068893 -0.000021079 11 1 -0.000069597 0.000076535 0.000017970 12 1 -0.000030449 0.000035547 -0.000177629 13 6 -0.000025036 0.000022368 -0.000102947 14 1 0.000233831 -0.000049190 -0.000231876 15 1 -0.000070424 0.000123556 -0.000155958 16 1 0.000032204 0.000012550 -0.000203774 17 1 -0.000134848 0.000143324 -0.000074026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386439 RMS 0.000133257 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 40 Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09989 NET REACTION COORDINATE UP TO THIS POINT = 7.38567 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.470908 1.574437 0.102416 2 6 0 1.402530 0.365571 0.007364 3 6 0 0.096137 -0.322102 -0.320909 4 1 0 0.029507 -0.386131 -1.413178 5 1 0 0.117566 -1.344916 0.057256 6 6 0 -1.123541 0.426056 0.212372 7 8 0 -1.259192 1.690657 -0.417764 8 1 0 -0.409531 2.138542 -0.315300 9 6 0 -2.401387 -0.348175 -0.029492 10 1 0 -2.550131 -0.498439 -1.099564 11 1 0 -2.360157 -1.321049 0.459187 12 1 0 -3.253094 0.203938 0.365431 13 6 0 2.598987 -0.512313 0.225472 14 1 0 2.442615 -1.073698 1.149687 15 1 0 2.682608 -1.243734 -0.578964 16 1 0 3.505476 0.080092 0.304581 17 1 0 -0.989302 0.571263 1.291405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214524 0.000000 3 C 2.380349 1.512388 0.000000 4 H 2.866791 2.113808 1.096170 0.000000 5 H 3.218104 2.139950 1.090696 1.757612 0.000000 6 C 2.839372 2.535097 1.527005 2.152110 2.168121 7 O 2.781644 3.003556 2.428476 2.639060 3.366869 8 H 2.007176 2.555603 2.512071 2.787842 3.542755 9 C 4.325333 3.870474 2.514603 2.797368 2.710377 10 H 4.680847 4.194679 2.764079 2.601057 3.028426 11 H 4.815412 4.148089 2.764024 3.176526 2.510225 12 H 4.925814 4.672170 3.459065 3.779828 3.722267 13 C 2.375338 1.499921 2.568846 3.050135 2.622780 14 H 3.008921 2.111438 2.869409 3.586658 2.583180 15 H 3.142385 2.138280 2.757867 2.910385 2.644703 16 H 2.532470 2.142947 3.489497 3.905179 3.683715 17 H 2.910788 2.722486 2.139120 3.044559 2.533776 6 7 8 9 10 6 C 0.000000 7 O 1.419396 0.000000 8 H 1.928952 0.965932 0.000000 9 C 1.513546 2.369007 3.198896 0.000000 10 H 2.147330 2.631257 3.485815 1.090761 0.000000 11 H 2.154650 3.324386 4.046424 1.089492 1.772705 12 H 2.146570 2.607560 3.505986 1.089127 1.770226 13 C 3.839000 4.489140 4.046067 5.009560 5.316891 14 H 3.980614 4.878723 4.538658 5.037976 5.506139 15 H 4.230979 4.916750 4.590277 5.191431 5.311125 16 H 4.642843 5.081119 4.466403 5.931783 6.243133 17 H 1.097004 2.060859 2.318189 2.141054 3.049127 11 12 13 14 15 11 H 0.000000 12 H 1.769664 0.000000 13 C 5.030089 5.897411 0.000000 14 H 4.858456 5.889696 1.092601 0.000000 15 H 5.149099 6.182249 1.090453 1.753495 0.000000 16 H 6.032641 6.759979 1.085783 1.781883 1.791725 17 H 2.480458 2.473279 3.896944 3.808417 4.502824 16 17 16 H 0.000000 17 H 4.627970 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1640196 1.6280764 1.3076341 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.2972624327 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.470908 1.574437 0.102416 2 C 2 1.9255 1.100 1.402530 0.365571 0.007364 3 C 3 1.9255 1.100 0.096137 -0.322102 -0.320909 4 H 4 1.4430 1.100 0.029507 -0.386131 -1.413178 5 H 5 1.4430 1.100 0.117566 -1.344916 0.057256 6 C 6 1.9255 1.100 -1.123541 0.426056 0.212372 7 O 7 1.7500 1.100 -1.259192 1.690657 -0.417764 8 H 8 1.4430 1.100 -0.409531 2.138542 -0.315300 9 C 9 1.9255 1.100 -2.401387 -0.348175 -0.029492 10 H 10 1.4430 1.100 -2.550131 -0.498439 -1.099564 11 H 11 1.4430 1.100 -2.360157 -1.321049 0.459187 12 H 12 1.4430 1.100 -3.253094 0.203938 0.365431 13 C 13 1.9255 1.100 2.598987 -0.512313 0.225472 14 H 14 1.4430 1.100 2.442615 -1.073698 1.149687 15 H 15 1.4430 1.100 2.682608 -1.243734 -0.578964 16 H 16 1.4430 1.100 3.505476 0.080092 0.304581 17 H 17 1.4430 1.100 -0.989302 0.571263 1.291405 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.69D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000988 -0.000916 0.003128 Rot= 0.999999 -0.001046 0.001071 -0.000044 Ang= -0.17 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5354688. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1336. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 1324 934. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1336. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 1139 497. Error on total polarization charges = 0.01152 SCF Done: E(RM062X) = -346.999613762 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10595827D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 9.46D-02 7.47D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 6.73D-03 1.29D-02. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 2.51D-04 2.61D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 2.88D-06 2.52D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 1.90D-08 2.15D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 9.30D-11 1.37D-06. 39 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 4.41D-13 5.55D-08. 2 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 1.77D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 329 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63492 -19.61874 -10.64417 -10.59324 -10.54587 Alpha occ. eigenvalues -- -10.54207 -10.52505 -1.18807 -1.14270 -0.89798 Alpha occ. eigenvalues -- -0.85164 -0.79906 -0.68407 -0.63097 -0.59974 Alpha occ. eigenvalues -- -0.55744 -0.55421 -0.52887 -0.50259 -0.48570 Alpha occ. eigenvalues -- -0.46250 -0.45585 -0.44908 -0.43682 -0.42770 Alpha occ. eigenvalues -- -0.40753 -0.35046 -0.33378 Alpha virt. eigenvalues -- 0.00851 0.01420 0.03118 0.03395 0.04307 Alpha virt. eigenvalues -- 0.05633 0.05986 0.06967 0.08078 0.08201 Alpha virt. eigenvalues -- 0.09231 0.09877 0.11108 0.11936 0.13054 Alpha virt. eigenvalues -- 0.13517 0.13976 0.14928 0.15318 0.16960 Alpha virt. eigenvalues -- 0.17083 0.17835 0.18845 0.19784 0.21239 Alpha virt. eigenvalues -- 0.21425 0.21837 0.22415 0.23239 0.23382 Alpha virt. eigenvalues -- 0.24541 0.24644 0.25368 0.26060 0.26705 Alpha virt. eigenvalues -- 0.26974 0.27315 0.28043 0.28582 0.28991 Alpha virt. eigenvalues -- 0.29697 0.30189 0.30659 0.31429 0.31664 Alpha virt. eigenvalues -- 0.31744 0.31958 0.32418 0.32958 0.34202 Alpha virt. eigenvalues -- 0.34830 0.35254 0.35506 0.36361 0.36592 Alpha virt. eigenvalues -- 0.37747 0.38376 0.38725 0.39526 0.39714 Alpha virt. eigenvalues -- 0.41000 0.41442 0.42123 0.42939 0.43094 Alpha virt. eigenvalues -- 0.43578 0.44058 0.45114 0.45512 0.45955 Alpha virt. eigenvalues -- 0.46336 0.47418 0.47731 0.48710 0.48890 Alpha virt. eigenvalues -- 0.50081 0.50389 0.51205 0.51404 0.52436 Alpha virt. eigenvalues -- 0.53824 0.54619 0.55384 0.56672 0.57726 Alpha virt. eigenvalues -- 0.58055 0.58793 0.59515 0.60123 0.61649 Alpha virt. eigenvalues -- 0.62271 0.62918 0.64449 0.65500 0.65761 Alpha virt. eigenvalues -- 0.67082 0.67705 0.69467 0.69731 0.69991 Alpha virt. eigenvalues -- 0.70865 0.71419 0.72141 0.72489 0.73607 Alpha virt. eigenvalues -- 0.73912 0.74434 0.75217 0.75411 0.76649 Alpha virt. eigenvalues -- 0.77145 0.77762 0.78297 0.79507 0.81068 Alpha virt. eigenvalues -- 0.81504 0.81820 0.83723 0.84592 0.86965 Alpha virt. eigenvalues -- 0.87952 0.88915 0.90512 0.91471 0.92852 Alpha virt. eigenvalues -- 0.94329 0.95339 0.96625 0.97814 0.99955 Alpha virt. eigenvalues -- 1.00844 1.03862 1.04234 1.06451 1.07441 Alpha virt. eigenvalues -- 1.08779 1.10307 1.11155 1.13175 1.13948 Alpha virt. eigenvalues -- 1.15134 1.17620 1.18648 1.20280 1.21584 Alpha virt. eigenvalues -- 1.23281 1.24157 1.24846 1.25574 1.26597 Alpha virt. eigenvalues -- 1.27430 1.29300 1.30117 1.31414 1.32081 Alpha virt. eigenvalues -- 1.34647 1.36384 1.37186 1.37733 1.39601 Alpha virt. eigenvalues -- 1.40278 1.41681 1.44150 1.45742 1.47202 Alpha virt. eigenvalues -- 1.48276 1.50347 1.52725 1.54047 1.55487 Alpha virt. eigenvalues -- 1.56921 1.59194 1.60847 1.62633 1.64833 Alpha virt. eigenvalues -- 1.65345 1.66487 1.66844 1.68512 1.69235 Alpha virt. eigenvalues -- 1.70198 1.70956 1.72597 1.74389 1.76348 Alpha virt. eigenvalues -- 1.77639 1.78914 1.83896 1.87619 1.89336 Alpha virt. eigenvalues -- 1.91672 1.93489 1.94945 1.97192 1.99197 Alpha virt. eigenvalues -- 2.05274 2.05642 2.09009 2.10598 2.13861 Alpha virt. eigenvalues -- 2.16791 2.17220 2.18899 2.21022 2.23648 Alpha virt. eigenvalues -- 2.27486 2.31549 2.34726 2.35631 2.40218 Alpha virt. eigenvalues -- 2.43231 2.47120 2.50591 2.55664 2.57711 Alpha virt. eigenvalues -- 2.62334 2.66152 2.68959 2.72131 2.73312 Alpha virt. eigenvalues -- 2.75672 2.76454 2.79931 2.80604 2.83020 Alpha virt. eigenvalues -- 2.85629 2.86301 2.88780 2.89703 2.92436 Alpha virt. eigenvalues -- 2.93375 2.94412 2.96048 2.97774 2.98139 Alpha virt. eigenvalues -- 2.99884 3.02758 3.04471 3.06593 3.07721 Alpha virt. eigenvalues -- 3.08682 3.09053 3.09597 3.11889 3.12890 Alpha virt. eigenvalues -- 3.14001 3.15650 3.18188 3.19532 3.21086 Alpha virt. eigenvalues -- 3.22654 3.23455 3.25971 3.27997 3.28500 Alpha virt. eigenvalues -- 3.28606 3.29896 3.32941 3.35204 3.35548 Alpha virt. eigenvalues -- 3.39010 3.40237 3.41258 3.43102 3.44068 Alpha virt. eigenvalues -- 3.45134 3.46827 3.47722 3.48426 3.51804 Alpha virt. eigenvalues -- 3.53159 3.53665 3.54734 3.55567 3.56553 Alpha virt. eigenvalues -- 3.58210 3.59025 3.60463 3.62911 3.63901 Alpha virt. eigenvalues -- 3.65613 3.66709 3.69312 3.69991 3.73194 Alpha virt. eigenvalues -- 3.76331 3.78641 3.82270 3.85237 3.86479 Alpha virt. eigenvalues -- 3.88867 3.90670 3.91581 3.94819 3.96389 Alpha virt. eigenvalues -- 3.96761 3.97792 3.99289 4.01643 4.02154 Alpha virt. eigenvalues -- 4.02596 4.05703 4.06490 4.09477 4.10483 Alpha virt. eigenvalues -- 4.10876 4.11256 4.12141 4.13248 4.15827 Alpha virt. eigenvalues -- 4.16524 4.16745 4.18048 4.21655 4.23303 Alpha virt. eigenvalues -- 4.25496 4.26347 4.29288 4.30398 4.31670 Alpha virt. eigenvalues -- 4.35109 4.35571 4.38125 4.41022 4.42695 Alpha virt. eigenvalues -- 4.43915 4.48707 4.50374 4.51960 4.57450 Alpha virt. eigenvalues -- 4.59433 4.61141 4.63178 4.67243 4.68944 Alpha virt. eigenvalues -- 4.69871 4.71798 4.76088 4.77197 4.78040 Alpha virt. eigenvalues -- 4.80390 4.83492 4.85371 4.87155 4.88101 Alpha virt. eigenvalues -- 4.92777 5.01975 5.03413 5.04956 5.06247 Alpha virt. eigenvalues -- 5.08286 5.12599 5.13766 5.17087 5.20261 Alpha virt. eigenvalues -- 5.23473 5.25073 5.25412 5.26161 5.29007 Alpha virt. eigenvalues -- 5.31684 5.32409 5.34841 5.35589 5.36831 Alpha virt. eigenvalues -- 5.41414 5.41923 5.45597 5.48128 5.49543 Alpha virt. eigenvalues -- 5.56196 5.59100 5.60182 5.61339 5.65805 Alpha virt. eigenvalues -- 5.66215 5.68316 5.71852 5.72581 5.74108 Alpha virt. eigenvalues -- 5.80256 5.86099 5.99472 6.15785 6.22740 Alpha virt. eigenvalues -- 6.41938 6.52617 6.56227 6.59017 6.66503 Alpha virt. eigenvalues -- 6.74799 6.82029 6.89228 6.93476 6.97442 Alpha virt. eigenvalues -- 7.14894 7.23589 7.27619 7.44341 7.63323 Alpha virt. eigenvalues -- 23.37222 23.43639 23.61395 23.89915 23.92217 Alpha virt. eigenvalues -- 44.51843 44.63655 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.868177 -0.084920 0.012947 0.005186 -0.007824 0.028376 2 C -0.084920 5.552700 0.022185 -0.022737 0.015431 0.074678 3 C 0.012947 0.022185 6.721976 0.340117 0.274349 -0.279105 4 H 0.005186 -0.022737 0.340117 0.454711 -0.001759 -0.146685 5 H -0.007824 0.015431 0.274349 -0.001759 0.344677 0.028207 6 C 0.028376 0.074678 -0.279105 -0.146685 0.028207 6.031396 7 O -0.009637 -0.010865 0.025769 0.027606 -0.008497 -0.230819 8 H -0.070168 0.013244 0.006610 0.023953 -0.003878 -0.037722 9 C 0.004158 -0.001453 0.009004 -0.010106 -0.008779 -0.230047 10 H -0.000513 0.003517 -0.023613 -0.001138 -0.009592 -0.043739 11 H 0.000043 0.003402 -0.012189 -0.008109 0.005439 -0.033415 12 H -0.000026 -0.001437 0.006188 0.000942 -0.000586 -0.042926 13 C -0.013611 -0.388655 -0.180732 -0.003067 -0.034518 -0.019359 14 H -0.005758 -0.015930 -0.005547 -0.003358 0.001820 -0.001564 15 H -0.001736 -0.034290 -0.010436 -0.007563 0.000857 0.000748 16 H -0.012325 -0.047336 -0.002321 -0.002223 0.001537 -0.001297 17 H 0.001451 -0.008837 -0.067767 -0.008043 0.009423 0.359857 7 8 9 10 11 12 1 O -0.009637 -0.070168 0.004158 -0.000513 0.000043 -0.000026 2 C -0.010865 0.013244 -0.001453 0.003517 0.003402 -0.001437 3 C 0.025769 0.006610 0.009004 -0.023613 -0.012189 0.006188 4 H 0.027606 0.023953 -0.010106 -0.001138 -0.008109 0.000942 5 H -0.008497 -0.003878 -0.008779 -0.009592 0.005439 -0.000586 6 C -0.230819 -0.037722 -0.230047 -0.043739 -0.033415 -0.042926 7 O 8.762117 0.190145 0.042131 -0.007387 -0.002863 -0.010547 8 H 0.190145 0.522228 -0.022804 -0.000538 -0.001096 0.003230 9 C 0.042131 -0.022804 6.396352 0.405450 0.407223 0.410672 10 H -0.007387 -0.000538 0.405450 0.318442 0.021164 0.021680 11 H -0.002863 -0.001096 0.407223 0.021164 0.305029 0.023791 12 H -0.010547 0.003230 0.410672 0.021680 0.023791 0.301280 13 C -0.000303 0.013553 -0.005564 0.000780 -0.000071 -0.000053 14 H -0.000032 -0.000361 -0.000364 -0.000025 0.000106 -0.000011 15 H -0.000219 -0.000613 0.000306 0.000018 0.000021 0.000008 16 H 0.000110 0.000448 -0.000113 0.000015 0.000005 -0.000005 17 H -0.109979 0.026433 -0.029806 -0.001588 -0.005797 -0.005255 13 14 15 16 17 1 O -0.013611 -0.005758 -0.001736 -0.012325 0.001451 2 C -0.388655 -0.015930 -0.034290 -0.047336 -0.008837 3 C -0.180732 -0.005547 -0.010436 -0.002321 -0.067767 4 H -0.003067 -0.003358 -0.007563 -0.002223 -0.008043 5 H -0.034518 0.001820 0.000857 0.001537 0.009423 6 C -0.019359 -0.001564 0.000748 -0.001297 0.359857 7 O -0.000303 -0.000032 -0.000219 0.000110 -0.109979 8 H 0.013553 -0.000361 -0.000613 0.000448 0.026433 9 C -0.005564 -0.000364 0.000306 -0.000113 -0.029806 10 H 0.000780 -0.000025 0.000018 0.000015 -0.001588 11 H -0.000071 0.000106 0.000021 0.000005 -0.005797 12 H -0.000053 -0.000011 0.000008 -0.000005 -0.005255 13 C 6.607771 0.380610 0.393235 0.414237 -0.002091 14 H 0.380610 0.336029 0.012237 0.015809 -0.000258 15 H 0.393235 0.012237 0.321844 0.020592 0.000372 16 H 0.414237 0.015809 0.020592 0.324905 0.000560 17 H -0.002091 -0.000258 0.000372 0.000560 0.458983 Mulliken charges: 1 1 O -0.713821 2 C 0.931300 3 C -0.837437 4 H 0.362271 5 H 0.393692 6 C 0.543416 7 O -0.656730 8 H 0.337336 9 C -1.366261 10 H 0.317067 11 H 0.297318 12 H 0.293055 13 C -1.162162 14 H 0.286596 15 H 0.304617 16 H 0.287401 17 H 0.382342 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.713821 2 C 0.931300 3 C -0.081474 6 C 0.925758 7 O -0.319393 9 C -0.458821 13 C -0.283549 APT charges: 1 1 O -0.546863 2 C 0.966742 3 C -0.877944 4 H 0.427995 5 H 0.425896 6 C 0.520840 7 O -0.926323 8 H 0.609737 9 C -2.261942 10 H 0.461507 11 H 0.372649 12 H 0.744249 13 C -2.057447 14 H 0.375290 15 H 0.420617 16 H 0.789709 17 H 0.555289 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.546863 2 C 0.966742 3 C -0.024052 6 C 1.076128 7 O -0.316586 9 C -0.683537 13 C -0.471831 Electronic spatial extent (au): = 968.2953 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6644 Y= -4.6569 Z= 0.6683 Tot= 4.9903 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.1446 YY= -49.6042 ZZ= -42.9821 XY= -0.9338 XZ= -1.8412 YZ= 0.7304 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4323 YY= -4.0273 ZZ= 2.5949 XY= -0.9338 XZ= -1.8412 YZ= 0.7304 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2876 YYY= -52.4743 ZZZ= 3.6235 XYY= -1.5328 XXY= -30.3419 XXZ= 4.2928 XZZ= -0.8996 YZZ= -16.4734 YYZ= 2.5098 XYZ= -3.6740 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.8239 YYYY= -304.9141 ZZZZ= -84.7490 XXXY= 6.6422 XXXZ= -26.3892 YYYX= 12.6095 YYYZ= 4.9454 ZZZX= -21.2680 ZZZY= 9.6756 XXYY= -224.7567 XXZZ= -159.5882 YYZZ= -65.7081 XXYZ= 6.4867 YYXZ= -14.3683 ZZXY= 3.9933 N-N= 3.172972624327D+02 E-N=-1.445178577872D+03 KE= 3.453261456793D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.383 0.260 86.228 1.575 0.080 72.953 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000057625 -0.000358032 0.000381260 2 6 0.000062903 0.000185625 0.000179599 3 6 -0.000025854 -0.000018773 0.000120263 4 1 0.000089632 -0.000166136 0.000220630 5 1 -0.000026533 0.000041542 0.000264105 6 6 -0.000030359 0.000037619 -0.000006104 7 8 0.000147901 -0.000036238 -0.000118114 8 1 -0.000104015 -0.000009401 -0.000032330 9 6 -0.000044431 0.000010686 -0.000062988 10 1 0.000057944 -0.000067407 -0.000019927 11 1 -0.000072204 0.000076611 0.000017331 12 1 -0.000027805 0.000036852 -0.000178129 13 6 -0.000027015 0.000021934 -0.000101900 14 1 0.000234461 -0.000043264 -0.000237244 15 1 -0.000070476 0.000129850 -0.000154428 16 1 0.000026054 0.000019980 -0.000202140 17 1 -0.000132578 0.000138553 -0.000069884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381260 RMS 0.000131699 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 40 Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09989 NET REACTION COORDINATE UP TO THIS POINT = 7.48556 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.466823 1.572137 0.127719 2 6 0 1.401573 0.364491 0.018101 3 6 0 0.095893 -0.323998 -0.310629 4 1 0 0.035086 -0.397125 -1.402699 5 1 0 0.115979 -1.344213 0.074898 6 6 0 -1.125948 0.427915 0.211075 7 8 0 -1.257201 1.688648 -0.427866 8 1 0 -0.410465 2.139579 -0.316211 9 6 0 -2.402996 -0.346920 -0.033033 10 1 0 -2.546481 -0.502925 -1.102986 11 1 0 -2.364616 -1.317214 0.460966 12 1 0 -3.256452 0.207565 0.354638 13 6 0 2.602166 -0.512162 0.217533 14 1 0 2.456908 -1.079579 1.139770 15 1 0 2.679179 -1.238120 -0.592350 16 1 0 3.508024 0.081883 0.291306 17 1 0 -0.997472 0.580038 1.289769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214365 0.000000 3 C 2.380529 1.512242 0.000000 4 H 2.875768 2.113295 1.096204 0.000000 5 H 3.214446 2.139076 1.090814 1.756932 0.000000 6 C 2.835252 2.535670 1.526579 2.152430 2.168264 7 O 2.782545 3.003558 2.428035 2.640219 3.366994 8 H 2.010789 2.558551 2.515082 2.795325 3.544985 9 C 4.322513 3.870847 2.514365 2.796917 2.711361 10 H 4.682640 4.194803 2.764414 2.601059 3.030490 11 H 4.810335 4.148306 2.763321 3.174646 2.510604 12 H 4.921674 4.672802 3.458809 3.779961 3.722844 13 C 2.375157 1.499905 2.568221 3.037809 2.625600 14 H 3.006012 2.111210 2.872098 3.577025 2.585329 15 H 3.144177 2.138525 2.754696 2.890531 2.650748 16 H 2.532611 2.142813 3.488510 3.893636 3.685994 17 H 2.899546 2.723787 2.138691 3.044734 2.533462 6 7 8 9 10 6 C 0.000000 7 O 1.419479 0.000000 8 H 1.928663 0.965799 0.000000 9 C 1.513542 2.369024 3.198913 0.000000 10 H 2.147355 2.630783 3.487751 1.090745 0.000000 11 H 2.154581 3.324395 4.046249 1.089486 1.772594 12 H 2.146675 2.608242 3.504620 1.089096 1.770176 13 C 3.844817 4.489412 4.048772 5.014153 5.315300 14 H 3.996482 4.890314 4.550239 5.052813 5.513291 15 H 4.230858 4.907965 4.585957 5.189949 5.301772 16 H 4.647567 5.079988 4.467409 5.935421 6.240439 17 H 1.096918 2.060763 2.314285 2.141157 3.049182 11 12 13 14 15 11 H 0.000000 12 H 1.769641 0.000000 13 C 5.037488 5.904253 0.000000 14 H 4.874868 5.908947 1.092512 0.000000 15 H 5.153212 6.182112 1.090347 1.753504 0.000000 16 H 6.039384 6.765940 1.085777 1.781497 1.791714 17 H 2.481041 2.473095 3.911519 3.835305 4.512852 16 17 16 H 0.000000 17 H 4.641615 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1726897 1.6263867 1.3073802 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.2968484971 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.466823 1.572137 0.127719 2 C 2 1.9255 1.100 1.401573 0.364491 0.018101 3 C 3 1.9255 1.100 0.095893 -0.323998 -0.310629 4 H 4 1.4430 1.100 0.035086 -0.397125 -1.402699 5 H 5 1.4430 1.100 0.115979 -1.344213 0.074898 6 C 6 1.9255 1.100 -1.125948 0.427915 0.211075 7 O 7 1.7500 1.100 -1.257201 1.688648 -0.427866 8 H 8 1.4430 1.100 -0.410465 2.139579 -0.316211 9 C 9 1.9255 1.100 -2.402996 -0.346920 -0.033033 10 H 10 1.4430 1.100 -2.546481 -0.502925 -1.102986 11 H 11 1.4430 1.100 -2.364616 -1.317214 0.460966 12 H 12 1.4430 1.100 -3.256452 0.207565 0.354638 13 C 13 1.9255 1.100 2.602166 -0.512162 0.217533 14 H 14 1.4430 1.100 2.456908 -1.079579 1.139770 15 H 15 1.4430 1.100 2.679179 -1.238120 -0.592350 16 H 16 1.4430 1.100 3.508024 0.081883 0.291306 17 H 17 1.4430 1.100 -0.997472 0.580038 1.289769 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.67D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000909 -0.001104 0.003147 Rot= 0.999999 -0.001080 0.001057 -0.000036 Ang= -0.17 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5386800. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 105. Iteration 1 A*A^-1 deviation from orthogonality is 1.24D-15 for 722 484. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1321. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-15 for 1265 619. Error on total polarization charges = 0.01152 SCF Done: E(RM062X) = -346.999695218 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10486838D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63485 -19.61877 -10.64406 -10.59306 -10.54584 Alpha occ. eigenvalues -- -10.54198 -10.52501 -1.18806 -1.14272 -0.89797 Alpha occ. eigenvalues -- -0.85166 -0.79901 -0.68404 -0.63080 -0.59980 Alpha occ. eigenvalues -- -0.55743 -0.55419 -0.52903 -0.50249 -0.48550 Alpha occ. eigenvalues -- -0.46261 -0.45577 -0.44908 -0.43670 -0.42780 Alpha occ. eigenvalues -- -0.40738 -0.35052 -0.33379 Alpha virt. eigenvalues -- 0.00869 0.01420 0.03114 0.03389 0.04326 Alpha virt. eigenvalues -- 0.05623 0.05984 0.06961 0.08091 0.08217 Alpha virt. eigenvalues -- 0.09232 0.09866 0.11129 0.11926 0.13055 Alpha virt. eigenvalues -- 0.13516 0.13981 0.14924 0.15283 0.16939 Alpha virt. eigenvalues -- 0.17120 0.17870 0.18799 0.19816 0.21250 Alpha virt. eigenvalues -- 0.21436 0.21858 0.22400 0.23270 0.23340 Alpha virt. eigenvalues -- 0.24511 0.24655 0.25355 0.26064 0.26694 Alpha virt. eigenvalues -- 0.26971 0.27311 0.28012 0.28584 0.29020 Alpha virt. eigenvalues -- 0.29660 0.30207 0.30638 0.31428 0.31695 Alpha virt. eigenvalues -- 0.31779 0.31958 0.32426 0.32982 0.34189 Alpha virt. eigenvalues -- 0.34790 0.35251 0.35512 0.36348 0.36593 Alpha virt. eigenvalues -- 0.37742 0.38391 0.38762 0.39558 0.39687 Alpha virt. eigenvalues -- 0.40973 0.41479 0.42073 0.42975 0.43112 Alpha virt. eigenvalues -- 0.43635 0.44111 0.45099 0.45496 0.45939 Alpha virt. eigenvalues -- 0.46339 0.47352 0.47715 0.48772 0.48872 Alpha virt. eigenvalues -- 0.50080 0.50411 0.51218 0.51435 0.52450 Alpha virt. eigenvalues -- 0.53798 0.54606 0.55336 0.56713 0.57804 Alpha virt. eigenvalues -- 0.58017 0.58684 0.59651 0.60119 0.61667 Alpha virt. eigenvalues -- 0.62230 0.62878 0.64444 0.65580 0.65844 Alpha virt. eigenvalues -- 0.66975 0.67675 0.69461 0.69800 0.70062 Alpha virt. eigenvalues -- 0.70826 0.71406 0.72113 0.72492 0.73545 Alpha virt. eigenvalues -- 0.73944 0.74416 0.75238 0.75390 0.76623 Alpha virt. eigenvalues -- 0.77234 0.77783 0.78405 0.79518 0.81045 Alpha virt. eigenvalues -- 0.81583 0.81833 0.83734 0.84645 0.86822 Alpha virt. eigenvalues -- 0.87841 0.88856 0.90741 0.91510 0.92840 Alpha virt. eigenvalues -- 0.94270 0.95402 0.96492 0.97844 0.99986 Alpha virt. eigenvalues -- 1.00752 1.03977 1.04186 1.06586 1.07386 Alpha virt. eigenvalues -- 1.08776 1.10082 1.11129 1.13411 1.13916 Alpha virt. eigenvalues -- 1.15088 1.17631 1.18582 1.20248 1.21573 Alpha virt. eigenvalues -- 1.23319 1.24211 1.24812 1.25446 1.26565 Alpha virt. eigenvalues -- 1.27466 1.29380 1.30026 1.31393 1.32040 Alpha virt. eigenvalues -- 1.34664 1.36354 1.37103 1.37683 1.39610 Alpha virt. eigenvalues -- 1.40268 1.41691 1.44056 1.45652 1.47218 Alpha virt. eigenvalues -- 1.48424 1.50460 1.52737 1.53958 1.55464 Alpha virt. eigenvalues -- 1.57124 1.59340 1.60814 1.62781 1.64811 Alpha virt. eigenvalues -- 1.65318 1.66406 1.66862 1.68552 1.69258 Alpha virt. eigenvalues -- 1.70207 1.71033 1.72600 1.74319 1.76299 Alpha virt. eigenvalues -- 1.77637 1.78934 1.83806 1.87545 1.89427 Alpha virt. eigenvalues -- 1.91651 1.93478 1.94913 1.97279 1.99182 Alpha virt. eigenvalues -- 2.05369 2.05640 2.08962 2.10467 2.13901 Alpha virt. eigenvalues -- 2.16985 2.17063 2.18874 2.20990 2.23642 Alpha virt. eigenvalues -- 2.27425 2.31506 2.34787 2.35757 2.40298 Alpha virt. eigenvalues -- 2.43209 2.47268 2.50697 2.55561 2.57461 Alpha virt. eigenvalues -- 2.62407 2.66155 2.68854 2.72141 2.73470 Alpha virt. eigenvalues -- 2.75728 2.76566 2.79928 2.80480 2.83058 Alpha virt. eigenvalues -- 2.85577 2.86373 2.88784 2.89668 2.92578 Alpha virt. eigenvalues -- 2.93313 2.94369 2.96113 2.97696 2.98204 Alpha virt. eigenvalues -- 2.99833 3.02557 3.04411 3.06613 3.07665 Alpha virt. eigenvalues -- 3.08628 3.08988 3.09705 3.11980 3.12876 Alpha virt. eigenvalues -- 3.14101 3.15579 3.18127 3.19537 3.21043 Alpha virt. eigenvalues -- 3.22617 3.23443 3.25843 3.27988 3.28374 Alpha virt. eigenvalues -- 3.28610 3.29983 3.32958 3.35275 3.35617 Alpha virt. eigenvalues -- 3.39025 3.40194 3.41444 3.43143 3.44155 Alpha virt. eigenvalues -- 3.45135 3.46834 3.47781 3.48486 3.51734 Alpha virt. eigenvalues -- 3.53199 3.53779 3.54686 3.55492 3.56523 Alpha virt. eigenvalues -- 3.58236 3.59019 3.60402 3.62808 3.63818 Alpha virt. eigenvalues -- 3.65755 3.66560 3.69222 3.69835 3.73198 Alpha virt. eigenvalues -- 3.76328 3.78620 3.82277 3.85243 3.86545 Alpha virt. eigenvalues -- 3.88975 3.90580 3.91565 3.94810 3.96450 Alpha virt. eigenvalues -- 3.96844 3.97859 3.99329 4.01668 4.02087 Alpha virt. eigenvalues -- 4.02505 4.05683 4.06586 4.09506 4.10560 Alpha virt. eigenvalues -- 4.10996 4.11328 4.12161 4.13316 4.15906 Alpha virt. eigenvalues -- 4.16556 4.16820 4.17987 4.21775 4.23314 Alpha virt. eigenvalues -- 4.25526 4.26382 4.29322 4.30500 4.31701 Alpha virt. eigenvalues -- 4.35041 4.35555 4.38233 4.41091 4.42593 Alpha virt. eigenvalues -- 4.43992 4.48670 4.50386 4.52036 4.57403 Alpha virt. eigenvalues -- 4.59489 4.61159 4.63105 4.67142 4.68901 Alpha virt. eigenvalues -- 4.69847 4.71885 4.75978 4.77185 4.78073 Alpha virt. eigenvalues -- 4.80440 4.83491 4.85347 4.87105 4.88272 Alpha virt. eigenvalues -- 4.92801 5.01895 5.03497 5.04855 5.06363 Alpha virt. eigenvalues -- 5.08348 5.12614 5.13877 5.17158 5.20239 Alpha virt. eigenvalues -- 5.23456 5.24956 5.25529 5.26277 5.28871 Alpha virt. eigenvalues -- 5.31723 5.32429 5.34804 5.35576 5.36832 Alpha virt. eigenvalues -- 5.41438 5.41892 5.45742 5.48093 5.49449 Alpha virt. eigenvalues -- 5.56297 5.59122 5.60170 5.61348 5.65759 Alpha virt. eigenvalues -- 5.66231 5.68435 5.71845 5.72708 5.74158 Alpha virt. eigenvalues -- 5.80284 5.86154 5.99442 6.15659 6.23105 Alpha virt. eigenvalues -- 6.41926 6.52663 6.56345 6.59081 6.66552 Alpha virt. eigenvalues -- 6.74888 6.81792 6.89366 6.93475 6.97445 Alpha virt. eigenvalues -- 7.14896 7.23551 7.27557 7.44316 7.63271 Alpha virt. eigenvalues -- 23.37338 23.43664 23.61532 23.90031 23.92241 Alpha virt. eigenvalues -- 44.51858 44.63727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.869073 -0.089465 0.018731 0.005069 -0.007536 0.026110 2 C -0.089465 5.556880 0.018092 -0.021941 0.014825 0.070948 3 C 0.018731 0.018092 6.722419 0.342006 0.267619 -0.272569 4 H 0.005069 -0.021941 0.342006 0.453847 -0.002196 -0.146048 5 H -0.007536 0.014825 0.267619 -0.002196 0.347089 0.027749 6 C 0.026110 0.070948 -0.272569 -0.146048 0.027749 6.033882 7 O -0.009858 -0.011582 0.031021 0.027299 -0.008660 -0.235769 8 H -0.068070 0.012674 0.006297 0.023720 -0.003851 -0.036275 9 C 0.004414 -0.001252 0.008094 -0.009729 -0.008143 -0.233785 10 H -0.000552 0.003670 -0.023977 -0.001189 -0.009570 -0.043705 11 H 0.000035 0.003440 -0.011731 -0.007933 0.005565 -0.033935 12 H -0.000034 -0.001419 0.005977 0.000907 -0.000606 -0.042615 13 C -0.016693 -0.385727 -0.183020 -0.003603 -0.031910 -0.018483 14 H -0.006164 -0.014867 -0.005604 -0.003359 0.001456 -0.001331 15 H -0.001469 -0.035134 -0.010095 -0.007879 0.001460 0.000747 16 H -0.011705 -0.048348 -0.002496 -0.002209 0.001421 -0.001272 17 H 0.001376 -0.007365 -0.069118 -0.008117 0.009278 0.359887 7 8 9 10 11 12 1 O -0.009858 -0.068070 0.004414 -0.000552 0.000035 -0.000034 2 C -0.011582 0.012674 -0.001252 0.003670 0.003440 -0.001419 3 C 0.031021 0.006297 0.008094 -0.023977 -0.011731 0.005977 4 H 0.027299 0.023720 -0.009729 -0.001189 -0.007933 0.000907 5 H -0.008660 -0.003851 -0.008143 -0.009570 0.005565 -0.000606 6 C -0.235769 -0.036275 -0.233785 -0.043705 -0.033935 -0.042615 7 O 8.762740 0.191286 0.042572 -0.007501 -0.002868 -0.010527 8 H 0.191286 0.520130 -0.022895 -0.000509 -0.001099 0.003237 9 C 0.042572 -0.022895 6.401101 0.405230 0.406950 0.410636 10 H -0.007501 -0.000509 0.405230 0.318509 0.021146 0.021626 11 H -0.002868 -0.001099 0.406950 0.021146 0.304808 0.023887 12 H -0.010527 0.003237 0.410636 0.021626 0.023887 0.301387 13 C -0.000139 0.013204 -0.005723 0.000775 -0.000042 -0.000054 14 H -0.000017 -0.000373 -0.000352 -0.000025 0.000102 -0.000010 15 H -0.000240 -0.000604 0.000314 0.000020 0.000018 0.000008 16 H 0.000116 0.000433 -0.000116 0.000017 0.000004 -0.000005 17 H -0.110403 0.026911 -0.029423 -0.001506 -0.005783 -0.005385 13 14 15 16 17 1 O -0.016693 -0.006164 -0.001469 -0.011705 0.001376 2 C -0.385727 -0.014867 -0.035134 -0.048348 -0.007365 3 C -0.183020 -0.005604 -0.010095 -0.002496 -0.069118 4 H -0.003603 -0.003359 -0.007879 -0.002209 -0.008117 5 H -0.031910 0.001456 0.001460 0.001421 0.009278 6 C -0.018483 -0.001331 0.000747 -0.001272 0.359887 7 O -0.000139 -0.000017 -0.000240 0.000116 -0.110403 8 H 0.013204 -0.000373 -0.000604 0.000433 0.026911 9 C -0.005723 -0.000352 0.000314 -0.000116 -0.029423 10 H 0.000775 -0.000025 0.000020 0.000017 -0.001506 11 H -0.000042 0.000102 0.000018 0.000004 -0.005783 12 H -0.000054 -0.000010 0.000008 -0.000005 -0.005385 13 C 6.610855 0.379662 0.392807 0.415904 -0.002069 14 H 0.379662 0.336075 0.012192 0.015241 -0.000263 15 H 0.392807 0.012192 0.322218 0.020928 0.000372 16 H 0.415904 0.015241 0.020928 0.325279 0.000523 17 H -0.002069 -0.000263 0.000372 0.000523 0.457466 Mulliken charges: 1 1 O -0.713262 2 C 0.936570 3 C -0.841646 4 H 0.361352 5 H 0.396008 6 C 0.546463 7 O -0.657470 8 H 0.335783 9 C -1.367895 10 H 0.317541 11 H 0.297434 12 H 0.292990 13 C -1.165744 14 H 0.287639 15 H 0.304335 16 H 0.286284 17 H 0.383620 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.713262 2 C 0.936570 3 C -0.084286 6 C 0.930082 7 O -0.321687 9 C -0.459930 13 C -0.287486 Electronic spatial extent (au): = 968.4596 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6635 Y= -4.6445 Z= 0.6529 Tot= 4.9765 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0996 YY= -49.5501 ZZ= -43.0308 XY= -0.9381 XZ= -1.9436 YZ= 0.6856 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4606 YY= -3.9899 ZZ= 2.5293 XY= -0.9381 XZ= -1.9436 YZ= 0.6856 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3678 YYY= -52.2523 ZZZ= 3.3430 XYY= -1.5335 XXY= -30.2070 XXZ= 4.1052 XZZ= -0.8619 YZZ= -16.5468 YYZ= 2.3424 XYZ= -3.8818 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -846.3603 YYYY= -304.2510 ZZZZ= -84.8555 XXXY= 6.9636 XXXZ= -27.3729 YYYX= 12.8539 YYYZ= 4.2383 ZZZX= -22.0930 ZZZY= 9.2402 XXYY= -224.6005 XXZZ= -159.8015 YYZZ= -65.6769 XXYZ= 6.0850 YYXZ= -14.9296 ZZXY= 4.0607 N-N= 3.172968484971D+02 E-N=-1.445181275212D+03 KE= 3.453274900485D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.333 0.253 86.220 1.574 0.239 72.970 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000059372 -0.000188818 0.000373343 2 6 0.000020131 0.000080799 0.000174573 3 6 -0.000013512 -0.000027396 0.000135838 4 1 0.000085361 -0.000166697 0.000192926 5 1 -0.000027589 0.000026158 0.000266261 6 6 -0.000032803 0.000032334 -0.000012688 7 8 0.000093737 -0.000035219 -0.000124436 8 1 -0.000059267 -0.000000638 -0.000024768 9 6 -0.000036245 0.000014857 -0.000057570 10 1 0.000057458 -0.000067191 -0.000034124 11 1 -0.000072530 0.000068801 0.000021499 12 1 -0.000039111 0.000046145 -0.000172017 13 6 0.000014388 0.000015068 -0.000113614 14 1 0.000225484 -0.000067661 -0.000191000 15 1 -0.000057851 0.000108658 -0.000183384 16 1 0.000030143 0.000027925 -0.000202768 17 1 -0.000128422 0.000132874 -0.000048069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373343 RMS 0.000117385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 40 Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 7.58545 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.462702 1.569869 0.152601 2 6 0 1.400580 0.363403 0.028751 3 6 0 0.095610 -0.325988 -0.300239 4 1 0 0.040540 -0.408263 -1.392093 5 1 0 0.114358 -1.343576 0.092710 6 6 0 -1.128372 0.429678 0.209938 7 8 0 -1.255151 1.686630 -0.437607 8 1 0 -0.411196 2.140400 -0.317077 9 6 0 -2.404662 -0.345645 -0.036574 10 1 0 -2.542751 -0.507378 -1.106423 11 1 0 -2.369314 -1.313355 0.462752 12 1 0 -3.259860 0.211309 0.343712 13 6 0 2.605405 -0.511886 0.209502 14 1 0 2.471345 -1.085472 1.129702 15 1 0 2.675944 -1.232257 -0.605942 16 1 0 3.510508 0.083977 0.277976 17 1 0 -1.005686 0.588554 1.288310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214396 0.000000 3 C 2.380815 1.512099 0.000000 4 H 2.884723 2.112813 1.096333 0.000000 5 H 3.210885 2.138279 1.090984 1.756389 0.000000 6 C 2.831429 2.536301 1.526252 2.152905 2.168537 7 O 2.783649 3.003553 2.427768 2.641673 3.367335 8 H 2.014347 2.561220 2.517977 2.802750 3.547143 9 C 4.319893 3.871289 2.514212 2.796491 2.712571 10 H 4.684416 4.194848 2.764740 2.600927 3.032718 11 H 4.805572 4.148732 2.762770 3.172859 2.511269 12 H 4.917804 4.673546 3.458691 3.780149 3.723711 13 C 2.375439 1.500135 2.567774 3.025620 2.628814 14 H 3.003818 2.111367 2.875007 3.567475 2.587925 15 H 3.146308 2.139047 2.751891 2.870950 2.657486 16 H 2.533200 2.142892 3.487683 3.882282 3.688640 17 H 2.888902 2.725307 2.138394 3.045126 2.533197 6 7 8 9 10 6 C 0.000000 7 O 1.419618 0.000000 8 H 1.928382 0.965762 0.000000 9 C 1.513541 2.369038 3.198907 0.000000 10 H 2.147405 2.630380 3.489603 1.090781 0.000000 11 H 2.154534 3.324442 4.046083 1.089513 1.772566 12 H 2.146816 2.608810 3.503273 1.089119 1.770212 13 C 3.850667 4.489556 4.051146 5.018860 5.313680 14 H 4.012432 4.901814 4.561629 5.067838 5.520472 15 H 4.230900 4.899158 4.581342 5.188720 5.292515 16 H 4.652241 5.078589 4.467966 5.939087 6.237645 17 H 1.096896 2.060775 2.310609 2.141303 3.049325 11 12 13 14 15 11 H 0.000000 12 H 1.769702 0.000000 13 C 5.045227 5.911206 0.000000 14 H 4.891700 5.928417 1.092585 0.000000 15 H 5.157840 6.182192 1.090349 1.753815 0.000000 16 H 6.046403 6.771885 1.085796 1.781266 1.791726 17 H 2.481589 2.473030 3.926165 3.862288 4.523047 16 17 16 H 0.000000 17 H 4.655254 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1801640 1.6245688 1.3070965 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.2777419660 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.462702 1.569869 0.152601 2 C 2 1.9255 1.100 1.400580 0.363403 0.028751 3 C 3 1.9255 1.100 0.095610 -0.325988 -0.300239 4 H 4 1.4430 1.100 0.040540 -0.408263 -1.392093 5 H 5 1.4430 1.100 0.114358 -1.343576 0.092710 6 C 6 1.9255 1.100 -1.128372 0.429678 0.209938 7 O 7 1.7500 1.100 -1.255151 1.686630 -0.437607 8 H 8 1.4430 1.100 -0.411196 2.140400 -0.317077 9 C 9 1.9255 1.100 -2.404662 -0.345645 -0.036574 10 H 10 1.4430 1.100 -2.542751 -0.507378 -1.106423 11 H 11 1.4430 1.100 -2.369314 -1.313355 0.462752 12 H 12 1.4430 1.100 -3.259860 0.211309 0.343712 13 C 13 1.9255 1.100 2.605405 -0.511886 0.209502 14 H 14 1.4430 1.100 2.471345 -1.085472 1.129702 15 H 15 1.4430 1.100 2.675944 -1.232257 -0.605942 16 H 16 1.4430 1.100 3.510508 0.083977 0.277976 17 H 17 1.4430 1.100 -1.005686 0.588554 1.288310 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.66D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000893 -0.001099 0.003162 Rot= 0.999999 -0.001080 0.001023 -0.000044 Ang= -0.17 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5386800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1339. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1197 708. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1339. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 730 491. Error on total polarization charges = 0.01153 SCF Done: E(RM062X) = -346.999774993 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11065898D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63481 -19.61883 -10.64402 -10.59291 -10.54585 Alpha occ. eigenvalues -- -10.54195 -10.52500 -1.18795 -1.14271 -0.89795 Alpha occ. eigenvalues -- -0.85165 -0.79894 -0.68401 -0.63064 -0.59981 Alpha occ. eigenvalues -- -0.55739 -0.55416 -0.52914 -0.50237 -0.48527 Alpha occ. eigenvalues -- -0.46271 -0.45568 -0.44906 -0.43657 -0.42788 Alpha occ. eigenvalues -- -0.40724 -0.35059 -0.33382 Alpha virt. eigenvalues -- 0.00881 0.01418 0.03109 0.03384 0.04345 Alpha virt. eigenvalues -- 0.05612 0.05982 0.06955 0.08098 0.08239 Alpha virt. eigenvalues -- 0.09233 0.09852 0.11150 0.11916 0.13052 Alpha virt. eigenvalues -- 0.13517 0.13986 0.14918 0.15249 0.16912 Alpha virt. eigenvalues -- 0.17154 0.17908 0.18754 0.19848 0.21256 Alpha virt. eigenvalues -- 0.21442 0.21873 0.22391 0.23291 0.23308 Alpha virt. eigenvalues -- 0.24482 0.24665 0.25346 0.26068 0.26680 Alpha virt. eigenvalues -- 0.26970 0.27303 0.27976 0.28587 0.29046 Alpha virt. eigenvalues -- 0.29625 0.30222 0.30614 0.31425 0.31724 Alpha virt. eigenvalues -- 0.31802 0.31967 0.32434 0.33003 0.34174 Alpha virt. eigenvalues -- 0.34739 0.35231 0.35524 0.36339 0.36602 Alpha virt. eigenvalues -- 0.37739 0.38396 0.38805 0.39574 0.39674 Alpha virt. eigenvalues -- 0.40944 0.41508 0.42029 0.42998 0.43134 Alpha virt. eigenvalues -- 0.43694 0.44170 0.45066 0.45486 0.45930 Alpha virt. eigenvalues -- 0.46334 0.47289 0.47696 0.48829 0.48849 Alpha virt. eigenvalues -- 0.50075 0.50429 0.51207 0.51480 0.52459 Alpha virt. eigenvalues -- 0.53771 0.54591 0.55304 0.56749 0.57873 Alpha virt. eigenvalues -- 0.57982 0.58576 0.59792 0.60114 0.61687 Alpha virt. eigenvalues -- 0.62191 0.62839 0.64405 0.65669 0.65940 Alpha virt. eigenvalues -- 0.66857 0.67661 0.69443 0.69859 0.70132 Alpha virt. eigenvalues -- 0.70794 0.71389 0.72085 0.72494 0.73457 Alpha virt. eigenvalues -- 0.73988 0.74395 0.75253 0.75361 0.76599 Alpha virt. eigenvalues -- 0.77319 0.77798 0.78516 0.79516 0.81018 Alpha virt. eigenvalues -- 0.81640 0.81868 0.83752 0.84688 0.86650 Alpha virt. eigenvalues -- 0.87764 0.88784 0.90955 0.91558 0.92815 Alpha virt. eigenvalues -- 0.94232 0.95481 0.96353 0.97870 0.99992 Alpha virt. eigenvalues -- 1.00683 1.04066 1.04136 1.06716 1.07321 Alpha virt. eigenvalues -- 1.08761 1.09869 1.11098 1.13617 1.13879 Alpha virt. eigenvalues -- 1.15038 1.17632 1.18500 1.20218 1.21563 Alpha virt. eigenvalues -- 1.23356 1.24255 1.24790 1.25284 1.26561 Alpha virt. eigenvalues -- 1.27505 1.29454 1.29939 1.31365 1.31996 Alpha virt. eigenvalues -- 1.34674 1.36298 1.37035 1.37615 1.39609 Alpha virt. eigenvalues -- 1.40242 1.41693 1.43963 1.45569 1.47227 Alpha virt. eigenvalues -- 1.48575 1.50560 1.52733 1.53852 1.55438 Alpha virt. eigenvalues -- 1.57315 1.59486 1.60784 1.62912 1.64772 Alpha virt. eigenvalues -- 1.65300 1.66327 1.66878 1.68580 1.69273 Alpha virt. eigenvalues -- 1.70202 1.71103 1.72594 1.74245 1.76249 Alpha virt. eigenvalues -- 1.77632 1.78950 1.83703 1.87469 1.89519 Alpha virt. eigenvalues -- 1.91622 1.93469 1.94888 1.97355 1.99166 Alpha virt. eigenvalues -- 2.05444 2.05656 2.08909 2.10336 2.13947 Alpha virt. eigenvalues -- 2.16864 2.17201 2.18834 2.20963 2.23627 Alpha virt. eigenvalues -- 2.27359 2.31461 2.34827 2.35870 2.40361 Alpha virt. eigenvalues -- 2.43185 2.47396 2.50799 2.55439 2.57209 Alpha virt. eigenvalues -- 2.62469 2.66145 2.68756 2.72147 2.73600 Alpha virt. eigenvalues -- 2.75820 2.76670 2.79909 2.80378 2.83095 Alpha virt. eigenvalues -- 2.85500 2.86457 2.88780 2.89634 2.92689 Alpha virt. eigenvalues -- 2.93260 2.94327 2.96161 2.97605 2.98273 Alpha virt. eigenvalues -- 2.99777 3.02348 3.04345 3.06627 3.07572 Alpha virt. eigenvalues -- 3.08551 3.08961 3.09813 3.12072 3.12844 Alpha virt. eigenvalues -- 3.14190 3.15509 3.18069 3.19521 3.20990 Alpha virt. eigenvalues -- 3.22582 3.23431 3.25694 3.27889 3.28281 Alpha virt. eigenvalues -- 3.28667 3.30058 3.32966 3.35339 3.35676 Alpha virt. eigenvalues -- 3.39026 3.40144 3.41607 3.43177 3.44233 Alpha virt. eigenvalues -- 3.45110 3.46856 3.47820 3.48542 3.51633 Alpha virt. eigenvalues -- 3.53214 3.53896 3.54630 3.55399 3.56487 Alpha virt. eigenvalues -- 3.58249 3.59027 3.60335 3.62697 3.63721 Alpha virt. eigenvalues -- 3.65859 3.66414 3.69029 3.69796 3.73202 Alpha virt. eigenvalues -- 3.76299 3.78590 3.82253 3.85245 3.86621 Alpha virt. eigenvalues -- 3.89067 3.90472 3.91530 3.94784 3.96410 Alpha virt. eigenvalues -- 3.96996 3.97921 3.99359 4.01645 4.02007 Alpha virt. eigenvalues -- 4.02419 4.05644 4.06673 4.09497 4.10596 Alpha virt. eigenvalues -- 4.11115 4.11380 4.12196 4.13382 4.15954 Alpha virt. eigenvalues -- 4.16567 4.16915 4.17923 4.21878 4.23307 Alpha virt. eigenvalues -- 4.25535 4.26404 4.29326 4.30581 4.31741 Alpha virt. eigenvalues -- 4.34946 4.35518 4.38330 4.41147 4.42473 Alpha virt. eigenvalues -- 4.44045 4.48623 4.50386 4.52088 4.57311 Alpha virt. eigenvalues -- 4.59541 4.61172 4.63007 4.67027 4.68826 Alpha virt. eigenvalues -- 4.69794 4.71965 4.75880 4.77157 4.78087 Alpha virt. eigenvalues -- 4.80479 4.83467 4.85320 4.87033 4.88423 Alpha virt. eigenvalues -- 4.92807 5.01767 5.03582 5.04745 5.06469 Alpha virt. eigenvalues -- 5.08393 5.12613 5.13965 5.17203 5.20182 Alpha virt. eigenvalues -- 5.23408 5.24818 5.25626 5.26369 5.28716 Alpha virt. eigenvalues -- 5.31752 5.32424 5.34749 5.35542 5.36803 Alpha virt. eigenvalues -- 5.41430 5.41853 5.45855 5.48033 5.49332 Alpha virt. eigenvalues -- 5.56376 5.59128 5.60145 5.61344 5.65686 Alpha virt. eigenvalues -- 5.66231 5.68536 5.71812 5.72805 5.74185 Alpha virt. eigenvalues -- 5.80272 5.86185 5.99393 6.15522 6.23420 Alpha virt. eigenvalues -- 6.41860 6.52670 6.56466 6.59076 6.66573 Alpha virt. eigenvalues -- 6.74972 6.81528 6.89492 6.93462 6.97435 Alpha virt. eigenvalues -- 7.14877 7.23499 7.27492 7.44276 7.63193 Alpha virt. eigenvalues -- 23.37425 23.43611 23.61628 23.90080 23.92216 Alpha virt. eigenvalues -- 44.51851 44.63777 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.869776 -0.094194 0.024656 0.004916 -0.007280 0.023901 2 C -0.094194 5.561341 0.013010 -0.021222 0.014266 0.067145 3 C 0.024656 0.013010 6.722768 0.343966 0.260636 -0.265070 4 H 0.004916 -0.021222 0.343966 0.452670 -0.002641 -0.144946 5 H -0.007280 0.014266 0.260636 -0.002641 0.350088 0.026978 6 C 0.023901 0.067145 -0.265070 -0.144946 0.026978 6.034899 7 O -0.010006 -0.012344 0.036173 0.026896 -0.008821 -0.240484 8 H -0.065842 0.012095 0.005936 0.023464 -0.003826 -0.034783 9 C 0.004673 -0.001072 0.007281 -0.009459 -0.007499 -0.237375 10 H -0.000588 0.003810 -0.024313 -0.001232 -0.009536 -0.043701 11 H 0.000023 0.003497 -0.011298 -0.007759 0.005679 -0.034450 12 H -0.000041 -0.001404 0.005744 0.000869 -0.000629 -0.042270 13 C -0.019463 -0.381352 -0.185452 -0.004046 -0.029361 -0.017524 14 H -0.006543 -0.014014 -0.005562 -0.003357 0.001041 -0.001116 15 H -0.001197 -0.036018 -0.009758 -0.008202 0.002087 0.000734 16 H -0.011186 -0.049063 -0.002641 -0.002178 0.001296 -0.001242 17 H 0.001203 -0.005753 -0.070327 -0.008134 0.009084 0.359944 7 8 9 10 11 12 1 O -0.010006 -0.065842 0.004673 -0.000588 0.000023 -0.000041 2 C -0.012344 0.012095 -0.001072 0.003810 0.003497 -0.001404 3 C 0.036173 0.005936 0.007281 -0.024313 -0.011298 0.005744 4 H 0.026896 0.023464 -0.009459 -0.001232 -0.007759 0.000869 5 H -0.008821 -0.003826 -0.007499 -0.009536 0.005679 -0.000629 6 C -0.240484 -0.034783 -0.237375 -0.043701 -0.034450 -0.042270 7 O 8.763330 0.192384 0.043055 -0.007611 -0.002876 -0.010492 8 H 0.192384 0.517970 -0.022977 -0.000485 -0.001100 0.003238 9 C 0.043055 -0.022977 6.405490 0.405046 0.406674 0.410590 10 H -0.007611 -0.000485 0.405046 0.318581 0.021148 0.021581 11 H -0.002876 -0.001100 0.406674 0.021148 0.304606 0.023970 12 H -0.010492 0.003238 0.410590 0.021581 0.023970 0.301511 13 C 0.000016 0.012818 -0.005875 0.000766 -0.000010 -0.000055 14 H -0.000001 -0.000384 -0.000338 -0.000026 0.000098 -0.000009 15 H -0.000261 -0.000595 0.000320 0.000023 0.000016 0.000007 16 H 0.000122 0.000417 -0.000118 0.000018 0.000003 -0.000005 17 H -0.110819 0.027407 -0.029135 -0.001414 -0.005766 -0.005506 13 14 15 16 17 1 O -0.019463 -0.006543 -0.001197 -0.011186 0.001203 2 C -0.381352 -0.014014 -0.036018 -0.049063 -0.005753 3 C -0.185452 -0.005562 -0.009758 -0.002641 -0.070327 4 H -0.004046 -0.003357 -0.008202 -0.002178 -0.008134 5 H -0.029361 0.001041 0.002087 0.001296 0.009084 6 C -0.017524 -0.001116 0.000734 -0.001242 0.359944 7 O 0.000016 -0.000001 -0.000261 0.000122 -0.110819 8 H 0.012818 -0.000384 -0.000595 0.000417 0.027407 9 C -0.005875 -0.000338 0.000320 -0.000118 -0.029135 10 H 0.000766 -0.000026 0.000023 0.000018 -0.001414 11 H -0.000010 0.000098 0.000016 0.000003 -0.005766 12 H -0.000055 -0.000009 0.000007 -0.000005 -0.005506 13 C 6.611420 0.378850 0.392477 0.417346 -0.002005 14 H 0.378850 0.336101 0.012121 0.014709 -0.000272 15 H 0.392477 0.012121 0.322700 0.021247 0.000370 16 H 0.417346 0.014709 0.021247 0.325648 0.000487 17 H -0.002005 -0.000272 0.000370 0.000487 0.455869 Mulliken charges: 1 1 O -0.712807 2 C 0.941270 3 C -0.845749 4 H 0.360395 5 H 0.398437 6 C 0.549361 7 O -0.658260 8 H 0.334263 9 C -1.369280 10 H 0.317934 11 H 0.297544 12 H 0.292902 13 C -1.168550 14 H 0.288701 15 H 0.303931 16 H 0.285142 17 H 0.384766 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.712807 2 C 0.941270 3 C -0.086917 6 C 0.934127 7 O -0.323998 9 C -0.460899 13 C -0.290777 Electronic spatial extent (au): = 968.6886 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6624 Y= -4.6334 Z= 0.6374 Tot= 4.9637 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0534 YY= -49.4985 ZZ= -43.0826 XY= -0.9437 XZ= -2.0437 YZ= 0.6407 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4914 YY= -3.9536 ZZ= 2.4622 XY= -0.9437 XZ= -2.0437 YZ= 0.6407 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4472 YYY= -52.0384 ZZZ= 3.0602 XYY= -1.5340 XXY= -30.0742 XXZ= 3.9175 XZZ= -0.8294 YZZ= -16.6255 YYZ= 2.1751 XYZ= -4.0825 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -846.9189 YYYY= -303.6080 ZZZZ= -85.0257 XXXY= 7.2557 XXXZ= -28.3181 YYYX= 13.0878 YYYZ= 3.5347 ZZZX= -22.8876 ZZZY= 8.8044 XXYY= -224.4454 XXZZ= -160.0351 YYZZ= -65.6641 XXYZ= 5.6855 YYXZ= -15.4671 ZZXY= 4.1164 N-N= 3.172777419660D+02 E-N=-1.445144544918D+03 KE= 3.453262779487D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.298 0.244 86.224 1.570 0.395 73.001 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000050785 -0.000339828 0.000343209 2 6 0.000055078 0.000170004 0.000185551 3 6 -0.000021185 -0.000026274 0.000106737 4 1 0.000079578 -0.000163606 0.000225815 5 1 -0.000034389 0.000042054 0.000260811 6 6 -0.000027236 0.000032732 -0.000001557 7 8 0.000152133 -0.000041319 -0.000092337 8 1 -0.000095601 -0.000014744 -0.000034063 9 6 -0.000046133 0.000008872 -0.000061832 10 1 0.000058987 -0.000063688 -0.000013786 11 1 -0.000077374 0.000079943 0.000013373 12 1 -0.000021544 0.000035757 -0.000177598 13 6 -0.000023912 0.000026556 -0.000098140 14 1 0.000226996 -0.000036439 -0.000238995 15 1 -0.000063679 0.000133933 -0.000151370 16 1 0.000015836 0.000030747 -0.000195629 17 1 -0.000126770 0.000125303 -0.000070188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343209 RMS 0.000126574 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 40 Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 7.68541 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.458740 1.567239 0.176868 2 6 0 1.399585 0.362187 0.039235 3 6 0 0.095255 -0.328130 -0.289741 4 1 0 0.045698 -0.419701 -1.381186 5 1 0 0.112555 -1.342935 0.110839 6 6 0 -1.130686 0.431285 0.208988 7 8 0 -1.252764 1.684494 -0.446876 8 1 0 -0.411679 2.141058 -0.317890 9 6 0 -2.406284 -0.344350 -0.040156 10 1 0 -2.538823 -0.511782 -1.109839 11 1 0 -2.374265 -1.309439 0.464453 12 1 0 -3.263149 0.215152 0.332555 13 6 0 2.608512 -0.511313 0.201398 14 1 0 2.485779 -1.091173 1.119236 15 1 0 2.672746 -1.225930 -0.619547 16 1 0 3.512631 0.086617 0.264707 17 1 0 -1.013851 0.596721 1.286956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214329 0.000000 3 C 2.381016 1.511965 0.000000 4 H 2.893467 2.112334 1.096400 0.000000 5 H 3.207130 2.137525 1.091143 1.755838 0.000000 6 C 2.827817 2.536900 1.525901 2.153301 2.168671 7 O 2.784791 3.003292 2.427448 2.643213 3.367561 8 H 2.018048 2.563708 2.520846 2.810210 3.549202 9 C 4.317370 3.871710 2.514012 2.795757 2.713765 10 H 4.685985 4.194670 2.764898 2.600357 3.034909 11 H 4.801032 4.149348 2.762301 3.170842 2.512058 12 H 4.914124 4.674265 3.458510 3.780002 3.724536 13 C 2.375491 1.500267 2.567340 3.013467 2.632413 14 H 3.001669 2.111509 2.877856 3.557665 2.590838 15 H 3.147996 2.139403 2.749232 2.851575 2.664908 16 H 2.533462 2.142835 3.486816 3.871040 3.691587 17 H 2.878872 2.726992 2.138092 3.045445 2.532648 6 7 8 9 10 6 C 0.000000 7 O 1.419716 0.000000 8 H 1.928184 0.965667 0.000000 9 C 1.513550 2.369016 3.198881 0.000000 10 H 2.147448 2.630038 3.491345 1.090790 0.000000 11 H 2.154501 3.324443 4.045953 1.089520 1.772494 12 H 2.146947 2.609239 3.501868 1.089116 1.770194 13 C 3.856183 4.489018 4.052935 5.023386 5.311723 14 H 4.028057 4.912610 4.572516 5.082737 5.527305 15 H 4.230712 4.889787 4.576164 5.187430 5.283072 16 H 4.656425 5.076274 4.467701 5.942410 6.234386 17 H 1.096830 2.060705 2.307188 2.141428 3.049418 11 12 13 14 15 11 H 0.000000 12 H 1.769715 0.000000 13 C 5.053145 5.917885 0.000000 14 H 4.908809 5.947733 1.092578 0.000000 15 H 5.162785 6.182076 1.090300 1.753991 0.000000 16 H 6.053464 6.777339 1.085799 1.780965 1.791673 17 H 2.482073 2.473018 3.940519 3.889026 4.532969 16 17 16 H 0.000000 17 H 4.668430 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1878011 1.6228117 1.3069619 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.2678801588 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.458740 1.567239 0.176868 2 C 2 1.9255 1.100 1.399585 0.362187 0.039235 3 C 3 1.9255 1.100 0.095255 -0.328130 -0.289741 4 H 4 1.4430 1.100 0.045698 -0.419701 -1.381186 5 H 5 1.4430 1.100 0.112555 -1.342935 0.110839 6 C 6 1.9255 1.100 -1.130686 0.431285 0.208988 7 O 7 1.7500 1.100 -1.252764 1.684494 -0.446876 8 H 8 1.4430 1.100 -0.411679 2.141058 -0.317890 9 C 9 1.9255 1.100 -2.406284 -0.344350 -0.040156 10 H 10 1.4430 1.100 -2.538823 -0.511782 -1.109839 11 H 11 1.4430 1.100 -2.374265 -1.309439 0.464453 12 H 12 1.4430 1.100 -3.263149 0.215152 0.332555 13 C 13 1.9255 1.100 2.608512 -0.511313 0.201398 14 H 14 1.4430 1.100 2.485779 -1.091173 1.119236 15 H 15 1.4430 1.100 2.672746 -1.225930 -0.619547 16 H 16 1.4430 1.100 3.512631 0.086617 0.264707 17 H 17 1.4430 1.100 -1.013851 0.596721 1.286956 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.64D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000779 -0.001219 0.003162 Rot= 0.999999 -0.001069 0.000984 -0.000039 Ang= -0.17 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5354688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1329. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 723 485. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1329. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 746 479. Error on total polarization charges = 0.01154 SCF Done: E(RM062X) = -346.999852853 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10909189D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63475 -19.61888 -10.64395 -10.59275 -10.54584 Alpha occ. eigenvalues -- -10.54189 -10.52498 -1.18790 -1.14272 -0.89794 Alpha occ. eigenvalues -- -0.85165 -0.79888 -0.68398 -0.63047 -0.59984 Alpha occ. eigenvalues -- -0.55737 -0.55414 -0.52927 -0.50227 -0.48504 Alpha occ. eigenvalues -- -0.46281 -0.45559 -0.44906 -0.43645 -0.42798 Alpha occ. eigenvalues -- -0.40708 -0.35066 -0.33385 Alpha virt. eigenvalues -- 0.00895 0.01417 0.03105 0.03379 0.04362 Alpha virt. eigenvalues -- 0.05602 0.05983 0.06950 0.08100 0.08265 Alpha virt. eigenvalues -- 0.09235 0.09839 0.11172 0.11907 0.13045 Alpha virt. eigenvalues -- 0.13521 0.13993 0.14910 0.15219 0.16883 Alpha virt. eigenvalues -- 0.17185 0.17951 0.18714 0.19881 0.21260 Alpha virt. eigenvalues -- 0.21443 0.21881 0.22394 0.23254 0.23337 Alpha virt. eigenvalues -- 0.24454 0.24676 0.25342 0.26073 0.26667 Alpha virt. eigenvalues -- 0.26970 0.27295 0.27939 0.28592 0.29076 Alpha virt. eigenvalues -- 0.29593 0.30236 0.30591 0.31421 0.31750 Alpha virt. eigenvalues -- 0.31816 0.31988 0.32443 0.33025 0.34160 Alpha virt. eigenvalues -- 0.34684 0.35198 0.35544 0.36335 0.36624 Alpha virt. eigenvalues -- 0.37740 0.38396 0.38855 0.39564 0.39695 Alpha virt. eigenvalues -- 0.40919 0.41526 0.41997 0.43014 0.43156 Alpha virt. eigenvalues -- 0.43756 0.44239 0.45022 0.45482 0.45932 Alpha virt. eigenvalues -- 0.46324 0.47233 0.47675 0.48811 0.48889 Alpha virt. eigenvalues -- 0.50073 0.50448 0.51184 0.51537 0.52467 Alpha virt. eigenvalues -- 0.53752 0.54576 0.55290 0.56783 0.57911 Alpha virt. eigenvalues -- 0.57976 0.58479 0.59934 0.60111 0.61713 Alpha virt. eigenvalues -- 0.62158 0.62805 0.64336 0.65763 0.66046 Alpha virt. eigenvalues -- 0.66745 0.67655 0.69427 0.69900 0.70198 Alpha virt. eigenvalues -- 0.70783 0.71371 0.72060 0.72497 0.73354 Alpha virt. eigenvalues -- 0.74039 0.74375 0.75239 0.75357 0.76582 Alpha virt. eigenvalues -- 0.77404 0.77816 0.78634 0.79508 0.80996 Alpha virt. eigenvalues -- 0.81664 0.81931 0.83781 0.84725 0.86461 Alpha virt. eigenvalues -- 0.87718 0.88703 0.91137 0.91625 0.92791 Alpha virt. eigenvalues -- 0.94214 0.95574 0.96215 0.97895 0.99969 Alpha virt. eigenvalues -- 1.00651 1.04024 1.04206 1.06840 1.07254 Alpha virt. eigenvalues -- 1.08735 1.09687 1.11066 1.13776 1.13866 Alpha virt. eigenvalues -- 1.14999 1.17635 1.18416 1.20192 1.21564 Alpha virt. eigenvalues -- 1.23399 1.24293 1.24792 1.25112 1.26583 Alpha virt. eigenvalues -- 1.27560 1.29526 1.29861 1.31336 1.31958 Alpha virt. eigenvalues -- 1.34681 1.36217 1.36993 1.37535 1.39603 Alpha virt. eigenvalues -- 1.40210 1.41699 1.43879 1.45501 1.47239 Alpha virt. eigenvalues -- 1.48733 1.50654 1.52721 1.53733 1.55420 Alpha virt. eigenvalues -- 1.57495 1.59636 1.60764 1.63033 1.64735 Alpha virt. eigenvalues -- 1.65304 1.66265 1.66898 1.68603 1.69286 Alpha virt. eigenvalues -- 1.70196 1.71175 1.72591 1.74178 1.76206 Alpha virt. eigenvalues -- 1.77632 1.78972 1.83592 1.87401 1.89614 Alpha virt. eigenvalues -- 1.91592 1.93459 1.94874 1.97423 1.99152 Alpha virt. eigenvalues -- 2.05478 2.05709 2.08850 2.10216 2.14006 Alpha virt. eigenvalues -- 2.16687 2.17394 2.18790 2.20947 2.23616 Alpha virt. eigenvalues -- 2.27289 2.31423 2.34852 2.35975 2.40422 Alpha virt. eigenvalues -- 2.43172 2.47511 2.50906 2.55321 2.56974 Alpha virt. eigenvalues -- 2.62526 2.66132 2.68685 2.72153 2.73701 Alpha virt. eigenvalues -- 2.75944 2.76776 2.79882 2.80310 2.83137 Alpha virt. eigenvalues -- 2.85415 2.86546 2.88777 2.89614 2.92762 Alpha virt. eigenvalues -- 2.93236 2.94290 2.96204 2.97518 2.98355 Alpha virt. eigenvalues -- 2.99726 3.02136 3.04277 3.06633 3.07473 Alpha virt. eigenvalues -- 3.08469 3.08967 3.09929 3.12168 3.12809 Alpha virt. eigenvalues -- 3.14279 3.15452 3.18022 3.19495 3.20937 Alpha virt. eigenvalues -- 3.22559 3.23430 3.25535 3.27735 3.28223 Alpha virt. eigenvalues -- 3.28768 3.30129 3.32974 3.35397 3.35743 Alpha virt. eigenvalues -- 3.39031 3.40103 3.41753 3.43223 3.44311 Alpha virt. eigenvalues -- 3.45082 3.46913 3.47854 3.48600 3.51527 Alpha virt. eigenvalues -- 3.53214 3.54023 3.54582 3.55317 3.56456 Alpha virt. eigenvalues -- 3.58264 3.59063 3.60277 3.62600 3.63625 Alpha virt. eigenvalues -- 3.65895 3.66333 3.68817 3.69828 3.73217 Alpha virt. eigenvalues -- 3.76274 3.78575 3.82219 3.85264 3.86720 Alpha virt. eigenvalues -- 3.89168 3.90364 3.91503 3.94759 3.96350 Alpha virt. eigenvalues -- 3.97172 3.97995 3.99397 4.01575 4.01957 Alpha virt. eigenvalues -- 4.02359 4.05616 4.06767 4.09471 4.10610 Alpha virt. eigenvalues -- 4.11229 4.11451 4.12262 4.13462 4.15993 Alpha virt. eigenvalues -- 4.16583 4.17046 4.17879 4.21987 4.23301 Alpha virt. eigenvalues -- 4.25552 4.26427 4.29331 4.30649 4.31815 Alpha virt. eigenvalues -- 4.34856 4.35494 4.38433 4.41199 4.42370 Alpha virt. eigenvalues -- 4.44106 4.48584 4.50395 4.52145 4.57200 Alpha virt. eigenvalues -- 4.59595 4.61204 4.62909 4.66926 4.68741 Alpha virt. eigenvalues -- 4.69747 4.72064 4.75799 4.77131 4.78103 Alpha virt. eigenvalues -- 4.80531 4.83445 4.85309 4.86979 4.88568 Alpha virt. eigenvalues -- 4.92826 5.01636 5.03680 5.04647 5.06587 Alpha virt. eigenvalues -- 5.08450 5.12622 5.14061 5.17258 5.20129 Alpha virt. eigenvalues -- 5.23375 5.24691 5.25724 5.26469 5.28584 Alpha virt. eigenvalues -- 5.31792 5.32437 5.34707 5.35512 5.36769 Alpha virt. eigenvalues -- 5.41427 5.41839 5.45980 5.47983 5.49234 Alpha virt. eigenvalues -- 5.56456 5.59151 5.60135 5.61346 5.65633 Alpha virt. eigenvalues -- 5.66243 5.68646 5.71789 5.72906 5.74220 Alpha virt. eigenvalues -- 5.80266 5.86213 5.99358 6.15409 6.23762 Alpha virt. eigenvalues -- 6.41815 6.52697 6.56604 6.59101 6.66614 Alpha virt. eigenvalues -- 6.75046 6.81264 6.89618 6.93439 6.97433 Alpha virt. eigenvalues -- 7.14868 7.23462 7.27431 7.44245 7.63132 Alpha virt. eigenvalues -- 23.37531 23.43583 23.61757 23.90163 23.92220 Alpha virt. eigenvalues -- 44.51851 44.63834 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.870317 -0.099237 0.030629 0.004728 -0.007029 0.021752 2 C -0.099237 5.567050 0.007101 -0.020635 0.013686 0.063547 3 C 0.030629 0.007101 6.724073 0.345970 0.253442 -0.257288 4 H 0.004728 -0.020635 0.345970 0.451335 -0.003156 -0.143458 5 H -0.007029 0.013686 0.253442 -0.003156 0.353733 0.025940 6 C 0.021752 0.063547 -0.257288 -0.143458 0.025940 6.034963 7 O -0.010094 -0.013124 0.041197 0.026417 -0.008987 -0.244943 8 H -0.063507 0.011483 0.005510 0.023195 -0.003810 -0.033265 9 C 0.004936 -0.000927 0.006633 -0.009343 -0.006857 -0.240874 10 H -0.000619 0.003938 -0.024638 -0.001263 -0.009505 -0.043707 11 H 0.000007 0.003574 -0.010898 -0.007597 0.005788 -0.034943 12 H -0.000048 -0.001392 0.005494 0.000829 -0.000655 -0.041882 13 C -0.021908 -0.376973 -0.188259 -0.004411 -0.026907 -0.016516 14 H -0.006904 -0.013293 -0.005407 -0.003356 0.000590 -0.000919 15 H -0.000938 -0.036844 -0.009426 -0.008543 0.002743 0.000717 16 H -0.010793 -0.049554 -0.002761 -0.002128 0.001160 -0.001209 17 H 0.000935 -0.004080 -0.071365 -0.008101 0.008851 0.359899 7 8 9 10 11 12 1 O -0.010094 -0.063507 0.004936 -0.000619 0.000007 -0.000048 2 C -0.013124 0.011483 -0.000927 0.003938 0.003574 -0.001392 3 C 0.041197 0.005510 0.006633 -0.024638 -0.010898 0.005494 4 H 0.026417 0.023195 -0.009343 -0.001263 -0.007597 0.000829 5 H -0.008987 -0.003810 -0.006857 -0.009505 0.005788 -0.000655 6 C -0.244943 -0.033265 -0.240874 -0.043707 -0.034943 -0.041882 7 O 8.763892 0.193465 0.043516 -0.007719 -0.002890 -0.010443 8 H 0.193465 0.515913 -0.023049 -0.000466 -0.001099 0.003233 9 C 0.043516 -0.023049 6.409776 0.404872 0.406380 0.410518 10 H -0.007719 -0.000466 0.404872 0.318640 0.021168 0.021541 11 H -0.002890 -0.001099 0.406380 0.021168 0.304409 0.024037 12 H -0.010443 0.003233 0.410518 0.021541 0.024037 0.301637 13 C 0.000168 0.012414 -0.006026 0.000756 0.000025 -0.000056 14 H 0.000013 -0.000393 -0.000321 -0.000026 0.000094 -0.000008 15 H -0.000281 -0.000588 0.000324 0.000025 0.000013 0.000007 16 H 0.000127 0.000400 -0.000121 0.000019 0.000002 -0.000005 17 H -0.111298 0.027930 -0.028925 -0.001310 -0.005748 -0.005621 13 14 15 16 17 1 O -0.021908 -0.006904 -0.000938 -0.010793 0.000935 2 C -0.376973 -0.013293 -0.036844 -0.049554 -0.004080 3 C -0.188259 -0.005407 -0.009426 -0.002761 -0.071365 4 H -0.004411 -0.003356 -0.008543 -0.002128 -0.008101 5 H -0.026907 0.000590 0.002743 0.001160 0.008851 6 C -0.016516 -0.000919 0.000717 -0.001209 0.359899 7 O 0.000168 0.000013 -0.000281 0.000127 -0.111298 8 H 0.012414 -0.000393 -0.000588 0.000400 0.027930 9 C -0.006026 -0.000321 0.000324 -0.000121 -0.028925 10 H 0.000756 -0.000026 0.000025 0.000019 -0.001310 11 H 0.000025 0.000094 0.000013 0.000002 -0.005748 12 H -0.000056 -0.000008 0.000007 -0.000005 -0.005621 13 C 6.612069 0.378067 0.392099 0.418622 -0.001921 14 H 0.378067 0.336076 0.012032 0.014219 -0.000282 15 H 0.392099 0.012032 0.323273 0.021527 0.000368 16 H 0.418622 0.014219 0.021527 0.326008 0.000453 17 H -0.001921 -0.000282 0.000368 0.000453 0.454337 Mulliken charges: 1 1 O -0.712226 2 C 0.945681 3 C -0.850006 4 H 0.359518 5 H 0.400976 6 C 0.552188 7 O -0.659014 8 H 0.332633 9 C -1.370512 10 H 0.318294 11 H 0.297678 12 H 0.292814 13 C -1.171245 14 H 0.289818 15 H 0.303490 16 H 0.284033 17 H 0.385879 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.712226 2 C 0.945681 3 C -0.089512 6 C 0.938067 7 O -0.326381 9 C -0.461725 13 C -0.293903 Electronic spatial extent (au): = 968.8501 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6601 Y= -4.6213 Z= 0.6222 Tot= 4.9497 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0063 YY= -49.4439 ZZ= -43.1357 XY= -0.9488 XZ= -2.1400 YZ= 0.5960 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5223 YY= -3.9152 ZZ= 2.3929 XY= -0.9488 XZ= -2.1400 YZ= 0.5960 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5103 YYY= -51.8095 ZZZ= 2.7776 XYY= -1.5359 XXY= -29.9335 XXZ= 3.7304 XZZ= -0.8036 YZZ= -16.7031 YYZ= 2.0094 XYZ= -4.2738 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -847.4270 YYYY= -302.8790 ZZZZ= -85.2415 XXXY= 7.5110 XXXZ= -29.2092 YYYX= 13.2969 YYYZ= 2.8363 ZZZX= -23.6443 ZZZY= 8.3696 XXYY= -224.2496 XXZZ= -160.2671 YYZZ= -65.6510 XXYZ= 5.2876 YYXZ= -15.9733 ZZXY= 4.1576 N-N= 3.172678801588D+02 E-N=-1.445127079008D+03 KE= 3.453262756948D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.260 0.238 86.218 1.561 0.545 73.028 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000049388 -0.000320681 0.000327239 2 6 0.000055306 0.000150986 0.000175962 3 6 -0.000019081 -0.000033255 0.000100402 4 1 0.000069725 -0.000162695 0.000223214 5 1 -0.000036665 0.000046747 0.000260129 6 6 -0.000025733 0.000028854 0.000000748 7 8 0.000145720 -0.000043245 -0.000089078 8 1 -0.000083451 -0.000013804 -0.000029266 9 6 -0.000045795 0.000009064 -0.000059701 10 1 0.000059764 -0.000061339 -0.000010746 11 1 -0.000078450 0.000079353 0.000011749 12 1 -0.000016323 0.000034736 -0.000175625 13 6 -0.000028334 0.000025300 -0.000092179 14 1 0.000221327 -0.000028310 -0.000249359 15 1 -0.000060171 0.000134284 -0.000142316 16 1 0.000012810 0.000036770 -0.000186517 17 1 -0.000121262 0.000117236 -0.000064658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327239 RMS 0.000122432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 40 Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 7.78531 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.454816 1.564403 0.200637 2 6 0 1.398573 0.360886 0.049483 3 6 0 0.094840 -0.330422 -0.279199 4 1 0 0.050499 -0.431517 -1.370087 5 1 0 0.110634 -1.342257 0.129333 6 6 0 -1.132903 0.432773 0.208171 7 8 0 -1.250111 1.682261 -0.455838 8 1 0 -0.411946 2.141591 -0.318547 9 6 0 -2.407867 -0.343036 -0.043733 10 1 0 -2.534753 -0.516147 -1.113205 11 1 0 -2.379395 -1.305480 0.466123 12 1 0 -3.266326 0.219086 0.321275 13 6 0 2.611537 -0.510490 0.193172 14 1 0 2.500120 -1.096736 1.108358 15 1 0 2.669713 -1.219255 -0.633204 16 1 0 3.514485 0.089710 0.251575 17 1 0 -1.021916 0.604629 1.285685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214275 0.000000 3 C 2.381206 1.511840 0.000000 4 H 2.902237 2.111962 1.096459 0.000000 5 H 3.203214 2.136787 1.091310 1.755370 0.000000 6 C 2.824346 2.537463 1.525565 2.153680 2.168716 7 O 2.785943 3.002817 2.427136 2.644900 3.367753 8 H 2.021757 2.565996 2.523733 2.817886 3.551181 9 C 4.314900 3.872103 2.513791 2.794747 2.715004 10 H 4.687380 4.194291 2.764926 2.599361 3.037175 11 H 4.796654 4.150109 2.761898 3.168574 2.512971 12 H 4.910562 4.674961 3.458318 3.779592 3.725385 13 C 2.375551 1.500409 2.566968 3.001488 2.636366 14 H 2.999713 2.111702 2.880612 3.547654 2.593918 15 H 3.149606 2.139791 2.746874 2.832633 2.673102 16 H 2.533683 2.142770 3.486001 3.860138 3.694816 17 H 2.869267 2.728804 2.137832 3.045783 2.531834 6 7 8 9 10 6 C 0.000000 7 O 1.419812 0.000000 8 H 1.928022 0.965584 0.000000 9 C 1.513562 2.368978 3.198843 0.000000 10 H 2.147480 2.629721 3.493044 1.090797 0.000000 11 H 2.154486 3.324439 4.045845 1.089525 1.772417 12 H 2.147080 2.609580 3.500412 1.089111 1.770170 13 C 3.861450 4.487950 4.054238 5.027782 5.309515 14 H 4.043339 4.922781 4.582898 5.097423 5.533748 15 H 4.230484 4.880090 4.570659 5.186237 5.273635 16 H 4.660234 5.073266 4.466779 5.945480 6.230807 17 H 1.096763 2.060647 2.303883 2.141561 3.049506 11 12 13 14 15 11 H 0.000000 12 H 1.769726 0.000000 13 C 5.061217 5.924354 0.000000 14 H 4.926023 5.966807 1.092549 0.000000 15 H 5.168118 6.181943 1.090243 1.754084 0.000000 16 H 6.060561 6.782403 1.085801 1.780636 1.791609 17 H 2.482529 2.473077 3.954624 3.915460 4.542776 16 17 16 H 0.000000 17 H 4.681181 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1950899 1.6210968 1.3069432 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.2591521532 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.454816 1.564403 0.200637 2 C 2 1.9255 1.100 1.398573 0.360886 0.049483 3 C 3 1.9255 1.100 0.094840 -0.330422 -0.279199 4 H 4 1.4430 1.100 0.050499 -0.431517 -1.370087 5 H 5 1.4430 1.100 0.110634 -1.342257 0.129333 6 C 6 1.9255 1.100 -1.132903 0.432773 0.208171 7 O 7 1.7500 1.100 -1.250111 1.682261 -0.455838 8 H 8 1.4430 1.100 -0.411946 2.141591 -0.318547 9 C 9 1.9255 1.100 -2.407867 -0.343036 -0.043733 10 H 10 1.4430 1.100 -2.534753 -0.516147 -1.113205 11 H 11 1.4430 1.100 -2.379395 -1.305480 0.466123 12 H 12 1.4430 1.100 -3.266326 0.219086 0.321275 13 C 13 1.9255 1.100 2.611537 -0.510490 0.193172 14 H 14 1.4430 1.100 2.500120 -1.096736 1.108358 15 H 15 1.4430 1.100 2.669713 -1.219255 -0.633204 16 H 16 1.4430 1.100 3.514485 0.089710 0.251575 17 H 17 1.4430 1.100 -1.021916 0.604629 1.285685 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.63D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000698 -0.001293 0.003123 Rot= 0.999999 -0.001054 0.000946 -0.000039 Ang= -0.16 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5322672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1318. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1058 413. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1318. Iteration 1 A^-1*A deviation from orthogonality is 1.41D-15 for 1055 378. Error on total polarization charges = 0.01157 SCF Done: E(RM062X) = -346.999928533 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10510672D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63469 -19.61894 -10.64388 -10.59260 -10.54583 Alpha occ. eigenvalues -- -10.54182 -10.52495 -1.18784 -1.14274 -0.89791 Alpha occ. eigenvalues -- -0.85165 -0.79882 -0.68396 -0.63031 -0.59987 Alpha occ. eigenvalues -- -0.55735 -0.55411 -0.52940 -0.50215 -0.48480 Alpha occ. eigenvalues -- -0.46291 -0.45550 -0.44906 -0.43633 -0.42809 Alpha occ. eigenvalues -- -0.40691 -0.35073 -0.33387 Alpha virt. eigenvalues -- 0.00909 0.01416 0.03100 0.03374 0.04379 Alpha virt. eigenvalues -- 0.05592 0.05984 0.06946 0.08100 0.08294 Alpha virt. eigenvalues -- 0.09237 0.09825 0.11195 0.11899 0.13037 Alpha virt. eigenvalues -- 0.13527 0.14002 0.14903 0.15192 0.16852 Alpha virt. eigenvalues -- 0.17211 0.17998 0.18678 0.19913 0.21262 Alpha virt. eigenvalues -- 0.21439 0.21884 0.22408 0.23213 0.23372 Alpha virt. eigenvalues -- 0.24429 0.24687 0.25341 0.26079 0.26653 Alpha virt. eigenvalues -- 0.26973 0.27286 0.27901 0.28600 0.29105 Alpha virt. eigenvalues -- 0.29564 0.30247 0.30569 0.31415 0.31772 Alpha virt. eigenvalues -- 0.31826 0.32015 0.32454 0.33046 0.34149 Alpha virt. eigenvalues -- 0.34624 0.35155 0.35565 0.36334 0.36655 Alpha virt. eigenvalues -- 0.37746 0.38391 0.38909 0.39538 0.39736 Alpha virt. eigenvalues -- 0.40896 0.41529 0.41977 0.43028 0.43172 Alpha virt. eigenvalues -- 0.43812 0.44324 0.44971 0.45484 0.45942 Alpha virt. eigenvalues -- 0.46309 0.47185 0.47650 0.48772 0.48942 Alpha virt. eigenvalues -- 0.50072 0.50466 0.51155 0.51596 0.52471 Alpha virt. eigenvalues -- 0.53739 0.54564 0.55294 0.56811 0.57884 Alpha virt. eigenvalues -- 0.58021 0.58406 0.60047 0.60135 0.61740 Alpha virt. eigenvalues -- 0.62134 0.62777 0.64240 0.65857 0.66151 Alpha virt. eigenvalues -- 0.66657 0.67653 0.69412 0.69915 0.70258 Alpha virt. eigenvalues -- 0.70795 0.71353 0.72039 0.72499 0.73242 Alpha virt. eigenvalues -- 0.74092 0.74355 0.75178 0.75394 0.76576 Alpha virt. eigenvalues -- 0.77485 0.77833 0.78753 0.79489 0.80979 Alpha virt. eigenvalues -- 0.81667 0.82007 0.83818 0.84753 0.86269 Alpha virt. eigenvalues -- 0.87693 0.88614 0.91263 0.91724 0.92774 Alpha virt. eigenvalues -- 0.94211 0.95680 0.96083 0.97919 0.99920 Alpha virt. eigenvalues -- 1.00653 1.03933 1.04307 1.06946 1.07192 Alpha virt. eigenvalues -- 1.08694 1.09539 1.11034 1.13777 1.13981 Alpha virt. eigenvalues -- 1.14974 1.17636 1.18329 1.20170 1.21574 Alpha virt. eigenvalues -- 1.23441 1.24319 1.24811 1.24944 1.26621 Alpha virt. eigenvalues -- 1.27625 1.29583 1.29802 1.31306 1.31927 Alpha virt. eigenvalues -- 1.34682 1.36111 1.36976 1.37442 1.39593 Alpha virt. eigenvalues -- 1.40168 1.41705 1.43804 1.45446 1.47252 Alpha virt. eigenvalues -- 1.48895 1.50741 1.52701 1.53602 1.55408 Alpha virt. eigenvalues -- 1.57665 1.59788 1.60753 1.63138 1.64699 Alpha virt. eigenvalues -- 1.65327 1.66221 1.66917 1.68618 1.69296 Alpha virt. eigenvalues -- 1.70187 1.71240 1.72592 1.74112 1.76168 Alpha virt. eigenvalues -- 1.77634 1.78995 1.83470 1.87338 1.89710 Alpha virt. eigenvalues -- 1.91560 1.93451 1.94869 1.97481 1.99139 Alpha virt. eigenvalues -- 2.05476 2.05800 2.08784 2.10105 2.14073 Alpha virt. eigenvalues -- 2.16508 2.17585 2.18738 2.20938 2.23605 Alpha virt. eigenvalues -- 2.27217 2.31391 2.34862 2.36062 2.40477 Alpha virt. eigenvalues -- 2.43165 2.47611 2.51012 2.55198 2.56759 Alpha virt. eigenvalues -- 2.62574 2.66114 2.68639 2.72154 2.73773 Alpha virt. eigenvalues -- 2.76097 2.76882 2.79840 2.80283 2.83184 Alpha virt. eigenvalues -- 2.85328 2.86628 2.88774 2.89604 2.92778 Alpha virt. eigenvalues -- 2.93251 2.94258 2.96233 2.97437 2.98448 Alpha virt. eigenvalues -- 2.99680 3.01922 3.04209 3.06615 3.07381 Alpha virt. eigenvalues -- 3.08386 3.08992 3.10046 3.12260 3.12771 Alpha virt. eigenvalues -- 3.14363 3.15405 3.17980 3.19457 3.20881 Alpha virt. eigenvalues -- 3.22542 3.23442 3.25364 3.27559 3.28175 Alpha virt. eigenvalues -- 3.28896 3.30192 3.32983 3.35441 3.35819 Alpha virt. eigenvalues -- 3.39031 3.40072 3.41882 3.43276 3.44386 Alpha virt. eigenvalues -- 3.45050 3.46992 3.47876 3.48658 3.51413 Alpha virt. eigenvalues -- 3.53200 3.54142 3.54538 3.55250 3.56430 Alpha virt. eigenvalues -- 3.58278 3.59114 3.60227 3.62508 3.63525 Alpha virt. eigenvalues -- 3.65814 3.66352 3.68618 3.69890 3.73237 Alpha virt. eigenvalues -- 3.76244 3.78568 3.82169 3.85292 3.86833 Alpha virt. eigenvalues -- 3.89271 3.90254 3.91475 3.94730 3.96286 Alpha virt. eigenvalues -- 3.97341 3.98069 3.99448 4.01459 4.01933 Alpha virt. eigenvalues -- 4.02307 4.05598 4.06858 4.09428 4.10603 Alpha virt. eigenvalues -- 4.11308 4.11557 4.12346 4.13550 4.16013 Alpha virt. eigenvalues -- 4.16602 4.17198 4.17842 4.22099 4.23288 Alpha virt. eigenvalues -- 4.25569 4.26443 4.29337 4.30685 4.31918 Alpha virt. eigenvalues -- 4.34764 4.35480 4.38537 4.41238 4.42279 Alpha virt. eigenvalues -- 4.44166 4.48551 4.50407 4.52199 4.57070 Alpha virt. eigenvalues -- 4.59643 4.61240 4.62802 4.66832 4.68631 Alpha virt. eigenvalues -- 4.69706 4.72168 4.75736 4.77102 4.78113 Alpha virt. eigenvalues -- 4.80591 4.83423 4.85311 4.86935 4.88699 Alpha virt. eigenvalues -- 4.92848 5.01499 5.03778 5.04555 5.06704 Alpha virt. eigenvalues -- 5.08507 5.12631 5.14158 5.17310 5.20072 Alpha virt. eigenvalues -- 5.23345 5.24567 5.25806 5.26564 5.28471 Alpha virt. eigenvalues -- 5.31834 5.32456 5.34669 5.35474 5.36724 Alpha virt. eigenvalues -- 5.41422 5.41839 5.46102 5.47931 5.49141 Alpha virt. eigenvalues -- 5.56531 5.59181 5.60137 5.61347 5.65587 Alpha virt. eigenvalues -- 5.66257 5.68755 5.71763 5.73000 5.74255 Alpha virt. eigenvalues -- 5.80250 5.86233 5.99325 6.15301 6.24101 Alpha virt. eigenvalues -- 6.41763 6.52718 6.56751 6.59121 6.66656 Alpha virt. eigenvalues -- 6.75117 6.80993 6.89739 6.93403 6.97430 Alpha virt. eigenvalues -- 7.14860 7.23432 7.27371 7.44213 7.63069 Alpha virt. eigenvalues -- 23.37637 23.43546 23.61895 23.90247 23.92229 Alpha virt. eigenvalues -- 44.51847 44.63887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.870769 -0.104540 0.036623 0.004497 -0.006785 0.019689 2 C -0.104540 5.573438 0.000522 -0.020212 0.013131 0.060200 3 C 0.036623 0.000522 6.726082 0.348036 0.245951 -0.249189 4 H 0.004497 -0.020212 0.348036 0.449873 -0.003752 -0.141639 5 H -0.006785 0.013131 0.245951 -0.003752 0.358015 0.024689 6 C 0.019689 0.060200 -0.249189 -0.141639 0.024689 6.034007 7 O -0.010132 -0.013935 0.046141 0.025874 -0.009161 -0.249171 8 H -0.061113 0.010864 0.004988 0.022914 -0.003804 -0.031700 9 C 0.005196 -0.000814 0.006106 -0.009378 -0.006230 -0.244234 10 H -0.000646 0.004053 -0.024946 -0.001288 -0.009469 -0.043744 11 H -0.000013 0.003668 -0.010533 -0.007442 0.005885 -0.035407 12 H -0.000053 -0.001383 0.005225 0.000785 -0.000685 -0.041459 13 C -0.024016 -0.372186 -0.191298 -0.004670 -0.024523 -0.015478 14 H -0.007243 -0.012746 -0.005158 -0.003357 0.000110 -0.000741 15 H -0.000698 -0.037600 -0.009091 -0.008895 0.003412 0.000700 16 H -0.010509 -0.049807 -0.002863 -0.002057 0.001011 -0.001171 17 H 0.000594 -0.002357 -0.072207 -0.008027 0.008577 0.359781 7 8 9 10 11 12 1 O -0.010132 -0.061113 0.005196 -0.000646 -0.000013 -0.000053 2 C -0.013935 0.010864 -0.000814 0.004053 0.003668 -0.001383 3 C 0.046141 0.004988 0.006106 -0.024946 -0.010533 0.005225 4 H 0.025874 0.022914 -0.009378 -0.001288 -0.007442 0.000785 5 H -0.009161 -0.003804 -0.006230 -0.009469 0.005885 -0.000685 6 C -0.249171 -0.031700 -0.244234 -0.043744 -0.035407 -0.041459 7 O 8.764422 0.194546 0.043952 -0.007822 -0.002906 -0.010382 8 H 0.194546 0.513882 -0.023103 -0.000452 -0.001097 0.003223 9 C 0.043952 -0.023103 6.413911 0.404728 0.406070 0.410433 10 H -0.007822 -0.000452 0.404728 0.318695 0.021201 0.021509 11 H -0.002906 -0.001097 0.406070 0.021201 0.304222 0.024090 12 H -0.010382 0.003223 0.410433 0.021509 0.024090 0.301769 13 C 0.000318 0.011997 -0.006168 0.000744 0.000062 -0.000057 14 H 0.000027 -0.000400 -0.000304 -0.000026 0.000089 -0.000008 15 H -0.000302 -0.000582 0.000327 0.000027 0.000010 0.000007 16 H 0.000131 0.000384 -0.000123 0.000020 0.000001 -0.000005 17 H -0.111824 0.028461 -0.028784 -0.001193 -0.005730 -0.005728 13 14 15 16 17 1 O -0.024016 -0.007243 -0.000698 -0.010509 0.000594 2 C -0.372186 -0.012746 -0.037600 -0.049807 -0.002357 3 C -0.191298 -0.005158 -0.009091 -0.002863 -0.072207 4 H -0.004670 -0.003357 -0.008895 -0.002057 -0.008027 5 H -0.024523 0.000110 0.003412 0.001011 0.008577 6 C -0.015478 -0.000741 0.000700 -0.001171 0.359781 7 O 0.000318 0.000027 -0.000302 0.000131 -0.111824 8 H 0.011997 -0.000400 -0.000582 0.000384 0.028461 9 C -0.006168 -0.000304 0.000327 -0.000123 -0.028784 10 H 0.000744 -0.000026 0.000027 0.000020 -0.001193 11 H 0.000062 0.000089 0.000010 0.000001 -0.005730 12 H -0.000057 -0.000008 0.000007 -0.000005 -0.005728 13 C 6.611899 0.377372 0.391700 0.419716 -0.001820 14 H 0.377372 0.336009 0.011917 0.013783 -0.000293 15 H 0.391700 0.011917 0.323971 0.021762 0.000366 16 H 0.419716 0.013783 0.021762 0.326346 0.000419 17 H -0.001820 -0.000293 0.000366 0.000419 0.452774 Mulliken charges: 1 1 O -0.711623 2 C 0.949704 3 C -0.854390 4 H 0.358737 5 H 0.403628 6 C 0.554867 7 O -0.659777 8 H 0.330992 9 C -1.371586 10 H 0.318609 11 H 0.297828 12 H 0.292719 13 C -1.173592 14 H 0.290966 15 H 0.302966 16 H 0.282962 17 H 0.386991 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.711623 2 C 0.949704 3 C -0.092025 6 C 0.941858 7 O -0.328785 9 C -0.462430 13 C -0.296698 Electronic spatial extent (au): = 968.9735 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6571 Y= -4.6090 Z= 0.6075 Tot= 4.9353 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9580 YY= -49.3877 ZZ= -43.1910 XY= -0.9544 XZ= -2.2333 YZ= 0.5520 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5542 YY= -3.8755 ZZ= 2.3212 XY= -0.9544 XZ= -2.2333 YZ= 0.5520 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5646 YYY= -51.5728 ZZZ= 2.4982 XYY= -1.5384 XXY= -29.7884 XXZ= 3.5454 XZZ= -0.7843 YZZ= -16.7822 YYZ= 1.8480 XYZ= -4.4577 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -847.8856 YYYY= -302.0988 ZZZZ= -85.5092 XXXY= 7.7321 XXXZ= -30.0494 YYYX= 13.4824 YYYZ= 2.1482 ZZZX= -24.3658 ZZZY= 7.9379 XXYY= -224.0217 XXZZ= -160.5020 YYZZ= -65.6449 XXYZ= 4.8931 YYXZ= -16.4527 ZZXY= 4.1869 N-N= 3.172591521532D+02 E-N=-1.445111755408D+03 KE= 3.453261968927D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.225 0.233 86.210 1.550 0.692 73.056 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000046684 -0.000318443 0.000308103 2 6 0.000054455 0.000145818 0.000170674 3 6 -0.000019515 -0.000040913 0.000096653 4 1 0.000061421 -0.000161723 0.000223297 5 1 -0.000031575 0.000056669 0.000250185 6 6 -0.000024855 0.000025509 0.000001504 7 8 0.000147490 -0.000040304 -0.000082519 8 1 -0.000081201 -0.000016373 -0.000027410 9 6 -0.000044987 0.000009321 -0.000057414 10 1 0.000059419 -0.000059032 -0.000008083 11 1 -0.000078362 0.000078414 0.000010557 12 1 -0.000011765 0.000033853 -0.000172212 13 6 -0.000033478 0.000026766 -0.000085578 14 1 0.000209979 -0.000027660 -0.000247674 15 1 -0.000056659 0.000134572 -0.000140191 16 1 0.000011674 0.000043006 -0.000179439 17 1 -0.000115358 0.000110517 -0.000060453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318443 RMS 0.000119184 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 40 Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 7.88521 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.450990 1.561373 0.223979 2 6 0 1.397555 0.359523 0.059569 3 6 0 0.094387 -0.332807 -0.268618 4 1 0 0.054996 -0.443586 -1.358796 5 1 0 0.108722 -1.341502 0.148056 6 6 0 -1.135027 0.434161 0.207479 7 8 0 -1.247223 1.679939 -0.464531 8 1 0 -0.412049 2.142028 -0.319121 9 6 0 -2.409403 -0.341709 -0.047288 10 1 0 -2.530548 -0.520510 -1.116498 11 1 0 -2.384671 -1.301471 0.467803 12 1 0 -3.269386 0.223101 0.309886 13 6 0 2.614441 -0.509484 0.184880 14 1 0 2.514259 -1.102368 1.097053 15 1 0 2.666777 -1.212165 -0.647007 16 1 0 3.516066 0.093140 0.238669 17 1 0 -1.029888 0.612338 1.284485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214220 0.000000 3 C 2.381374 1.511712 0.000000 4 H 2.910986 2.111684 1.096500 0.000000 5 H 3.199083 2.135979 1.091461 1.754919 0.000000 6 C 2.821057 2.537995 1.525243 2.154022 2.168737 7 O 2.787196 3.002171 2.426818 2.646666 3.367930 8 H 2.025595 2.568151 2.526625 2.825678 3.553088 9 C 4.312533 3.872476 2.513569 2.793509 2.716375 10 H 4.688685 4.193756 2.764854 2.598011 3.039551 11 H 4.792455 4.150998 2.761586 3.166134 2.514129 12 H 4.907169 4.675640 3.458131 3.778953 3.726363 13 C 2.375625 1.500562 2.566621 2.989654 2.640499 14 H 2.998052 2.111995 2.883238 3.537395 2.596996 15 H 3.151074 2.140181 2.744747 2.814028 2.681883 16 H 2.533863 2.142691 3.485205 3.849542 3.698162 17 H 2.860087 2.730717 2.137620 3.046125 2.530887 6 7 8 9 10 6 C 0.000000 7 O 1.419911 0.000000 8 H 1.927904 0.965498 0.000000 9 C 1.513577 2.368927 3.198791 0.000000 10 H 2.147509 2.629441 3.494704 1.090806 0.000000 11 H 2.154483 3.324431 4.045760 1.089530 1.772341 12 H 2.147213 2.609836 3.498901 1.089107 1.770145 13 C 3.866456 4.486396 4.055141 5.032003 5.307034 14 H 4.058269 4.932395 4.592922 5.111806 5.539715 15 H 4.230159 4.870006 4.564788 5.185070 5.264123 16 H 4.663682 5.069649 4.465328 5.948281 6.226924 17 H 1.096696 2.060598 2.300702 2.141702 3.049598 11 12 13 14 15 11 H 0.000000 12 H 1.769740 0.000000 13 C 5.069359 5.930575 0.000000 14 H 4.943188 5.985570 1.092524 0.000000 15 H 5.173770 6.181720 1.090200 1.754156 0.000000 16 H 6.067630 6.787070 1.085807 1.780359 1.791518 17 H 2.482956 2.473197 3.968469 3.941614 4.552450 16 17 16 H 0.000000 17 H 4.693505 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2019503 1.6194175 1.3070318 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.2511708432 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.450990 1.561373 0.223979 2 C 2 1.9255 1.100 1.397555 0.359523 0.059569 3 C 3 1.9255 1.100 0.094387 -0.332807 -0.268618 4 H 4 1.4430 1.100 0.054996 -0.443586 -1.358796 5 H 5 1.4430 1.100 0.108722 -1.341502 0.148056 6 C 6 1.9255 1.100 -1.135027 0.434161 0.207479 7 O 7 1.7500 1.100 -1.247223 1.679939 -0.464531 8 H 8 1.4430 1.100 -0.412049 2.142028 -0.319121 9 C 9 1.9255 1.100 -2.409403 -0.341709 -0.047288 10 H 10 1.4430 1.100 -2.530548 -0.520510 -1.116498 11 H 11 1.4430 1.100 -2.384671 -1.301471 0.467803 12 H 12 1.4430 1.100 -3.269386 0.223101 0.309886 13 C 13 1.9255 1.100 2.614441 -0.509484 0.184880 14 H 14 1.4430 1.100 2.514259 -1.102368 1.097053 15 H 15 1.4430 1.100 2.666777 -1.212165 -0.647007 16 H 16 1.4430 1.100 3.516066 0.093140 0.238669 17 H 17 1.4430 1.100 -1.029888 0.612338 1.284485 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.62D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000616 -0.001359 0.003104 Rot= 0.999999 -0.001045 0.000916 -0.000036 Ang= -0.16 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5378763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1336. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1228 675. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1336. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1070 43. Error on total polarization charges = 0.01161 SCF Done: E(RM062X) = -347.000001372 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11074577D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 9.61D-02 7.01D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 6.23D-03 1.12D-02. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 2.23D-04 2.25D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 2.62D-06 2.37D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 1.75D-08 1.88D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 8.44D-11 1.22D-06. 39 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 3.96D-13 5.28D-08. 2 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 1.58D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 329 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63463 -19.61900 -10.64381 -10.59245 -10.54581 Alpha occ. eigenvalues -- -10.54175 -10.52493 -1.18777 -1.14276 -0.89789 Alpha occ. eigenvalues -- -0.85164 -0.79875 -0.68394 -0.63015 -0.59989 Alpha occ. eigenvalues -- -0.55732 -0.55410 -0.52953 -0.50203 -0.48456 Alpha occ. eigenvalues -- -0.46301 -0.45540 -0.44906 -0.43620 -0.42819 Alpha occ. eigenvalues -- -0.40674 -0.35081 -0.33390 Alpha virt. eigenvalues -- 0.00922 0.01414 0.03097 0.03370 0.04396 Alpha virt. eigenvalues -- 0.05582 0.05987 0.06942 0.08098 0.08325 Alpha virt. eigenvalues -- 0.09239 0.09811 0.11217 0.11891 0.13026 Alpha virt. eigenvalues -- 0.13535 0.14011 0.14896 0.15168 0.16819 Alpha virt. eigenvalues -- 0.17232 0.18047 0.18644 0.19945 0.21262 Alpha virt. eigenvalues -- 0.21430 0.21882 0.22432 0.23174 0.23408 Alpha virt. eigenvalues -- 0.24406 0.24698 0.25344 0.26087 0.26639 Alpha virt. eigenvalues -- 0.26977 0.27276 0.27863 0.28610 0.29135 Alpha virt. eigenvalues -- 0.29537 0.30256 0.30547 0.31406 0.31784 Alpha virt. eigenvalues -- 0.31837 0.32047 0.32465 0.33067 0.34138 Alpha virt. eigenvalues -- 0.34563 0.35103 0.35585 0.36335 0.36695 Alpha virt. eigenvalues -- 0.37757 0.38383 0.38966 0.39508 0.39785 Alpha virt. eigenvalues -- 0.40876 0.41517 0.41968 0.43042 0.43179 Alpha virt. eigenvalues -- 0.43857 0.44426 0.44917 0.45490 0.45957 Alpha virt. eigenvalues -- 0.46293 0.47145 0.47621 0.48726 0.48992 Alpha virt. eigenvalues -- 0.50074 0.50485 0.51125 0.51655 0.52473 Alpha virt. eigenvalues -- 0.53733 0.54554 0.55309 0.56832 0.57843 Alpha virt. eigenvalues -- 0.58048 0.58378 0.60066 0.60251 0.61765 Alpha virt. eigenvalues -- 0.62123 0.62756 0.64122 0.65938 0.66242 Alpha virt. eigenvalues -- 0.66617 0.67651 0.69400 0.69904 0.70313 Alpha virt. eigenvalues -- 0.70831 0.71333 0.72018 0.72497 0.73129 Alpha virt. eigenvalues -- 0.74143 0.74335 0.75093 0.75451 0.76581 Alpha virt. eigenvalues -- 0.77561 0.77849 0.78870 0.79462 0.80968 Alpha virt. eigenvalues -- 0.81661 0.82078 0.83862 0.84771 0.86086 Alpha virt. eigenvalues -- 0.87683 0.88520 0.91326 0.91851 0.92771 Alpha virt. eigenvalues -- 0.94219 0.95786 0.95970 0.97942 0.99856 Alpha virt. eigenvalues -- 1.00683 1.03828 1.04409 1.06987 1.07178 Alpha virt. eigenvalues -- 1.08638 1.09426 1.11000 1.13735 1.14104 Alpha virt. eigenvalues -- 1.14967 1.17632 1.18241 1.20151 1.21591 Alpha virt. eigenvalues -- 1.23481 1.24331 1.24739 1.24894 1.26671 Alpha virt. eigenvalues -- 1.27701 1.29598 1.29787 1.31276 1.31903 Alpha virt. eigenvalues -- 1.34675 1.35989 1.36978 1.37338 1.39577 Alpha virt. eigenvalues -- 1.40117 1.41710 1.43739 1.45404 1.47264 Alpha virt. eigenvalues -- 1.49061 1.50822 1.52673 1.53461 1.55403 Alpha virt. eigenvalues -- 1.57824 1.59938 1.60753 1.63224 1.64667 Alpha virt. eigenvalues -- 1.65366 1.66198 1.66933 1.68626 1.69299 Alpha virt. eigenvalues -- 1.70174 1.71297 1.72598 1.74049 1.76134 Alpha virt. eigenvalues -- 1.77640 1.79020 1.83338 1.87280 1.89806 Alpha virt. eigenvalues -- 1.91526 1.93444 1.94871 1.97527 1.99127 Alpha virt. eigenvalues -- 2.05454 2.05908 2.08713 2.10002 2.14148 Alpha virt. eigenvalues -- 2.16332 2.17770 2.18681 2.20935 2.23593 Alpha virt. eigenvalues -- 2.27145 2.31364 2.34856 2.36134 2.40528 Alpha virt. eigenvalues -- 2.43162 2.47695 2.51113 2.55075 2.56568 Alpha virt. eigenvalues -- 2.62610 2.66091 2.68619 2.72147 2.73823 Alpha virt. eigenvalues -- 2.76262 2.76988 2.79788 2.80302 2.83236 Alpha virt. eigenvalues -- 2.85244 2.86697 2.88769 2.89603 2.92744 Alpha virt. eigenvalues -- 2.93298 2.94231 2.96240 2.97370 2.98555 Alpha virt. eigenvalues -- 2.99638 3.01712 3.04144 3.06559 3.07318 Alpha virt. eigenvalues -- 3.08300 3.09027 3.10166 3.12342 3.12738 Alpha virt. eigenvalues -- 3.14438 3.15366 3.17943 3.19408 3.20826 Alpha virt. eigenvalues -- 3.22529 3.23467 3.25182 3.27378 3.28132 Alpha virt. eigenvalues -- 3.29038 3.30246 3.32995 3.35465 3.35905 Alpha virt. eigenvalues -- 3.39023 3.40053 3.41992 3.43333 3.44456 Alpha virt. eigenvalues -- 3.45018 3.47086 3.47885 3.48716 3.51294 Alpha virt. eigenvalues -- 3.53175 3.54240 3.54501 3.55206 3.56407 Alpha virt. eigenvalues -- 3.58293 3.59175 3.60189 3.62426 3.63422 Alpha virt. eigenvalues -- 3.65664 3.66422 3.68448 3.69971 3.73263 Alpha virt. eigenvalues -- 3.76211 3.78570 3.82104 3.85331 3.86957 Alpha virt. eigenvalues -- 3.89372 3.90146 3.91447 3.94700 3.96222 Alpha virt. eigenvalues -- 3.97494 3.98140 3.99517 4.01320 4.01918 Alpha virt. eigenvalues -- 4.02265 4.05590 4.06946 4.09372 4.10581 Alpha virt. eigenvalues -- 4.11350 4.11690 4.12439 4.13647 4.16017 Alpha virt. eigenvalues -- 4.16630 4.17362 4.17814 4.22211 4.23271 Alpha virt. eigenvalues -- 4.25586 4.26450 4.29346 4.30688 4.32042 Alpha virt. eigenvalues -- 4.34673 4.35480 4.38640 4.41261 4.42205 Alpha virt. eigenvalues -- 4.44220 4.48521 4.50426 4.52250 4.56924 Alpha virt. eigenvalues -- 4.59681 4.61282 4.62689 4.66739 4.68498 Alpha virt. eigenvalues -- 4.69677 4.72276 4.75686 4.77067 4.78120 Alpha virt. eigenvalues -- 4.80659 4.83399 4.85323 4.86900 4.88820 Alpha virt. eigenvalues -- 4.92879 5.01361 5.03872 5.04469 5.06822 Alpha virt. eigenvalues -- 5.08559 5.12642 5.14253 5.17358 5.20015 Alpha virt. eigenvalues -- 5.23317 5.24449 5.25868 5.26648 5.28381 Alpha virt. eigenvalues -- 5.31875 5.32474 5.34633 5.35429 5.36668 Alpha virt. eigenvalues -- 5.41416 5.41849 5.46223 5.47877 5.49057 Alpha virt. eigenvalues -- 5.56598 5.59216 5.60148 5.61346 5.65548 Alpha virt. eigenvalues -- 5.66274 5.68864 5.71735 5.73085 5.74290 Alpha virt. eigenvalues -- 5.80223 5.86247 5.99292 6.15198 6.24437 Alpha virt. eigenvalues -- 6.41709 6.52738 6.56905 6.59143 6.66705 Alpha virt. eigenvalues -- 6.75183 6.80713 6.89853 6.93355 6.97427 Alpha virt. eigenvalues -- 7.14852 7.23409 7.27312 7.44181 7.63009 Alpha virt. eigenvalues -- 23.37743 23.43504 23.62048 23.90327 23.92239 Alpha virt. eigenvalues -- 44.51842 44.63938 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.871074 -0.109992 0.042518 0.004232 -0.006554 0.017733 2 C -0.109992 5.580505 -0.006674 -0.019934 0.012630 0.057071 3 C 0.042518 -0.006674 6.728954 0.350131 0.238196 -0.240880 4 H 0.004232 -0.019934 0.350131 0.448365 -0.004434 -0.139566 5 H -0.006554 0.012630 0.238196 -0.004434 0.362924 0.023224 6 C 0.017733 0.057071 -0.240880 -0.139566 0.023224 6.032211 7 O -0.010127 -0.014756 0.050966 0.025279 -0.009337 -0.253151 8 H -0.058656 0.010230 0.004409 0.022622 -0.003807 -0.030122 9 C 0.005456 -0.000739 0.005676 -0.009562 -0.005618 -0.247408 10 H -0.000669 0.004153 -0.025228 -0.001309 -0.009424 -0.043823 11 H -0.000035 0.003781 -0.010200 -0.007292 0.005973 -0.035844 12 H -0.000058 -0.001376 0.004936 0.000740 -0.000717 -0.041009 13 C -0.025763 -0.367173 -0.194501 -0.004835 -0.022254 -0.014416 14 H -0.007556 -0.012381 -0.004820 -0.003360 -0.000394 -0.000580 15 H -0.000476 -0.038292 -0.008753 -0.009257 0.004085 0.000686 16 H -0.010343 -0.049813 -0.002941 -0.001968 0.000851 -0.001130 17 H 0.000190 -0.000618 -0.072857 -0.007915 0.008263 0.359621 7 8 9 10 11 12 1 O -0.010127 -0.058656 0.005456 -0.000669 -0.000035 -0.000058 2 C -0.014756 0.010230 -0.000739 0.004153 0.003781 -0.001376 3 C 0.050966 0.004409 0.005676 -0.025228 -0.010200 0.004936 4 H 0.025279 0.022622 -0.009562 -0.001309 -0.007292 0.000740 5 H -0.009337 -0.003807 -0.005618 -0.009424 0.005973 -0.000717 6 C -0.253151 -0.030122 -0.247408 -0.043823 -0.035844 -0.041009 7 O 8.764873 0.195625 0.044363 -0.007915 -0.002922 -0.010310 8 H 0.195625 0.511883 -0.023137 -0.000441 -0.001095 0.003207 9 C 0.044363 -0.023137 6.417859 0.404621 0.405746 0.410337 10 H -0.007915 -0.000441 0.404621 0.318742 0.021246 0.021483 11 H -0.002922 -0.001095 0.405746 0.021246 0.304050 0.024130 12 H -0.010310 0.003207 0.410337 0.021483 0.024130 0.301904 13 C 0.000465 0.011569 -0.006299 0.000730 0.000100 -0.000057 14 H 0.000041 -0.000405 -0.000285 -0.000026 0.000084 -0.000007 15 H -0.000321 -0.000578 0.000329 0.000030 0.000008 0.000006 16 H 0.000134 0.000367 -0.000125 0.000021 0.000000 -0.000005 17 H -0.112391 0.028998 -0.028713 -0.001067 -0.005711 -0.005822 13 14 15 16 17 1 O -0.025763 -0.007556 -0.000476 -0.010343 0.000190 2 C -0.367173 -0.012381 -0.038292 -0.049813 -0.000618 3 C -0.194501 -0.004820 -0.008753 -0.002941 -0.072857 4 H -0.004835 -0.003360 -0.009257 -0.001968 -0.007915 5 H -0.022254 -0.000394 0.004085 0.000851 0.008263 6 C -0.014416 -0.000580 0.000686 -0.001130 0.359621 7 O 0.000465 0.000041 -0.000321 0.000134 -0.112391 8 H 0.011569 -0.000405 -0.000578 0.000367 0.028998 9 C -0.006299 -0.000285 0.000329 -0.000125 -0.028713 10 H 0.000730 -0.000026 0.000030 0.000021 -0.001067 11 H 0.000100 0.000084 0.000008 0.000000 -0.005711 12 H -0.000057 -0.000007 0.000006 -0.000005 -0.005822 13 C 6.611046 0.376787 0.391308 0.420604 -0.001709 14 H 0.376787 0.335906 0.011781 0.013408 -0.000304 15 H 0.391308 0.011781 0.324786 0.021945 0.000363 16 H 0.420604 0.013408 0.021945 0.326652 0.000386 17 H -0.001709 -0.000304 0.000363 0.000386 0.451197 Mulliken charges: 1 1 O -0.710975 2 C 0.953377 3 C -0.858933 4 H 0.358062 5 H 0.406394 6 C 0.557382 7 O -0.660518 8 H 0.329330 9 C -1.372500 10 H 0.318877 11 H 0.297981 12 H 0.292617 13 C -1.175603 14 H 0.292112 15 H 0.302351 16 H 0.281957 17 H 0.388088 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.710975 2 C 0.953377 3 C -0.094477 6 C 0.945471 7 O -0.331188 9 C -0.463025 13 C -0.299182 APT charges: 1 1 O -0.549044 2 C 0.984473 3 C -0.907430 4 H 0.423301 5 H 0.434758 6 C 0.532612 7 O -0.932389 8 H 0.602369 9 C -2.266378 10 H 0.453990 11 H 0.376598 12 H 0.748148 13 C -2.057035 14 H 0.398886 15 H 0.403602 16 H 0.785129 17 H 0.568410 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.549044 2 C 0.984473 3 C -0.049372 6 C 1.101022 7 O -0.330020 9 C -0.687641 13 C -0.469418 Electronic spatial extent (au): = 969.0632 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6533 Y= -4.5962 Z= 0.5933 Tot= 4.9205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9090 YY= -49.3297 ZZ= -43.2483 XY= -0.9607 XZ= -2.3242 YZ= 0.5085 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5866 YY= -3.8340 ZZ= 2.2474 XY= -0.9607 XZ= -2.3242 YZ= 0.5085 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6072 YYY= -51.3279 ZZZ= 2.2197 XYY= -1.5425 XXY= -29.6393 XXZ= 3.3608 XZZ= -0.7713 YZZ= -16.8627 YYZ= 1.6897 XYZ= -4.6349 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -848.2999 YYYY= -301.2710 ZZZZ= -85.8297 XXXY= 7.9236 XXXZ= -30.8478 YYYX= 13.6462 YYYZ= 1.4691 ZZZX= -25.0589 ZZZY= 7.5097 XXYY= -223.7655 XXZZ= -160.7399 YYZZ= -65.6456 XXYZ= 4.5022 YYXZ= -16.9076 ZZXY= 4.2056 N-N= 3.172511708432D+02 E-N=-1.445097813926D+03 KE= 3.453260944174D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.192 0.229 86.200 1.535 0.835 73.086 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000042926 -0.000311641 0.000291312 2 6 0.000052045 0.000137723 0.000159361 3 6 -0.000021701 -0.000043786 0.000092942 4 1 0.000053609 -0.000157090 0.000219903 5 1 -0.000024900 0.000059108 0.000231542 6 6 -0.000023548 0.000023403 0.000002700 7 8 0.000147413 -0.000039824 -0.000076190 8 1 -0.000077438 -0.000016635 -0.000024764 9 6 -0.000044096 0.000009100 -0.000054918 10 1 0.000058828 -0.000056559 -0.000004247 11 1 -0.000077267 0.000077927 0.000009156 12 1 -0.000006214 0.000032084 -0.000167947 13 6 -0.000037563 0.000022362 -0.000080084 14 1 0.000196080 -0.000024295 -0.000240053 15 1 -0.000053537 0.000137793 -0.000132818 16 1 0.000010416 0.000046390 -0.000167963 17 1 -0.000109201 0.000103941 -0.000057932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311641 RMS 0.000114347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 40 Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 7.98510 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.447173 1.557912 0.247601 2 6 0 1.396507 0.358009 0.069599 3 6 0 0.093915 -0.335291 -0.258223 4 1 0 0.059203 -0.455699 -1.347500 5 1 0 0.106864 -1.340756 0.166487 6 6 0 -1.136979 0.435426 0.206758 7 8 0 -1.243978 1.677419 -0.473239 8 1 0 -0.412121 2.142522 -0.319524 9 6 0 -2.410843 -0.340379 -0.050791 10 1 0 -2.526244 -0.525053 -1.119615 11 1 0 -2.390065 -1.297320 0.469660 12 1 0 -3.272200 0.227261 0.298375 13 6 0 2.617141 -0.508302 0.176588 14 1 0 2.528119 -1.107914 1.085406 15 1 0 2.663818 -1.204699 -0.660773 16 1 0 3.517304 0.096891 0.226056 17 1 0 -1.037612 0.619973 1.283137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214091 0.000000 3 C 2.381467 1.511582 0.000000 4 H 2.919834 2.111556 1.096460 0.000000 5 H 3.194570 2.135034 1.091561 1.754352 0.000000 6 C 2.817709 2.538377 1.524897 2.154221 2.168776 7 O 2.788581 3.001279 2.426353 2.648169 3.367996 8 H 2.029870 2.570416 2.529701 2.833660 3.555105 9 C 4.310084 3.872745 2.513337 2.792110 2.717869 10 H 4.689996 4.193090 2.764640 2.596397 3.041823 11 H 4.788115 4.151902 2.761425 3.163748 2.515641 12 H 4.903640 4.676137 3.457888 3.778039 3.727484 13 C 2.375523 1.500630 2.566255 2.978030 2.644726 14 H 2.996163 2.112189 2.885765 3.527033 2.600213 15 H 3.152362 2.140462 2.742685 2.795821 2.690889 16 H 2.533869 2.142532 3.484380 3.839258 3.701551 17 H 2.850652 2.732441 2.137446 3.046362 2.530057 6 7 8 9 10 6 C 0.000000 7 O 1.419997 0.000000 8 H 1.927840 0.965368 0.000000 9 C 1.513583 2.368869 3.198734 0.000000 10 H 2.147520 2.629237 3.496515 1.090782 0.000000 11 H 2.154472 3.324401 4.045687 1.089512 1.772212 12 H 2.147299 2.609986 3.497152 1.089067 1.770063 13 C 3.871041 4.484183 4.055789 5.035923 5.304228 14 H 4.072698 4.941272 4.602627 5.125758 5.545127 15 H 4.229501 4.859284 4.558699 5.183755 5.254446 16 H 4.666619 5.065263 4.463479 5.950696 6.222710 17 H 1.096596 2.060494 2.297371 2.141822 3.049644 11 12 13 14 15 11 H 0.000000 12 H 1.769703 0.000000 13 C 5.077455 5.936348 0.000000 14 H 4.960196 6.003816 1.092433 0.000000 15 H 5.179593 6.181163 1.090101 1.754116 0.000000 16 H 6.074551 6.791141 1.085817 1.780035 1.791379 17 H 2.483322 2.473330 3.981793 3.967257 4.561666 16 17 16 H 0.000000 17 H 4.705135 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2087166 1.6178350 1.3073347 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.2532506719 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.447173 1.557912 0.247601 2 C 2 1.9255 1.100 1.396507 0.358009 0.069599 3 C 3 1.9255 1.100 0.093915 -0.335291 -0.258223 4 H 4 1.4430 1.100 0.059203 -0.455699 -1.347500 5 H 5 1.4430 1.100 0.106864 -1.340756 0.166487 6 C 6 1.9255 1.100 -1.136979 0.435426 0.206758 7 O 7 1.7500 1.100 -1.243978 1.677419 -0.473239 8 H 8 1.4430 1.100 -0.412121 2.142522 -0.319524 9 C 9 1.9255 1.100 -2.410843 -0.340379 -0.050791 10 H 10 1.4430 1.100 -2.526244 -0.525053 -1.119615 11 H 11 1.4430 1.100 -2.390065 -1.297320 0.469660 12 H 12 1.4430 1.100 -3.272200 0.227261 0.298375 13 C 13 1.9255 1.100 2.617141 -0.508302 0.176588 14 H 14 1.4430 1.100 2.528119 -1.107914 1.085406 15 H 15 1.4430 1.100 2.663818 -1.204699 -0.660773 16 H 16 1.4430 1.100 3.517304 0.096891 0.226056 17 H 17 1.4430 1.100 -1.037612 0.619973 1.283137 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.60D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000528 -0.001530 0.003087 Rot= 0.999999 -0.001075 0.000925 -0.000030 Ang= -0.16 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5402892. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1333. Iteration 1 A*A^-1 deviation from orthogonality is 1.42D-15 for 727 502. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1333. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-15 for 849 475. Error on total polarization charges = 0.01164 SCF Done: E(RM062X) = -347.000070412 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11813928D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63454 -19.61907 -10.64371 -10.59230 -10.54576 Alpha occ. eigenvalues -- -10.54165 -10.52490 -1.18773 -1.14280 -0.89787 Alpha occ. eigenvalues -- -0.85164 -0.79870 -0.68394 -0.62998 -0.59995 Alpha occ. eigenvalues -- -0.55731 -0.55408 -0.52968 -0.50191 -0.48433 Alpha occ. eigenvalues -- -0.46311 -0.45530 -0.44907 -0.43609 -0.42830 Alpha occ. eigenvalues -- -0.40655 -0.35090 -0.33392 Alpha virt. eigenvalues -- 0.00938 0.01413 0.03093 0.03365 0.04411 Alpha virt. eigenvalues -- 0.05572 0.05991 0.06940 0.08095 0.08355 Alpha virt. eigenvalues -- 0.09241 0.09796 0.11240 0.11885 0.13012 Alpha virt. eigenvalues -- 0.13543 0.14021 0.14889 0.15147 0.16785 Alpha virt. eigenvalues -- 0.17249 0.18097 0.18614 0.19977 0.21263 Alpha virt. eigenvalues -- 0.21417 0.21880 0.22466 0.23137 0.23445 Alpha virt. eigenvalues -- 0.24385 0.24709 0.25350 0.26096 0.26623 Alpha virt. eigenvalues -- 0.26982 0.27266 0.27825 0.28622 0.29166 Alpha virt. eigenvalues -- 0.29512 0.30263 0.30527 0.31392 0.31787 Alpha virt. eigenvalues -- 0.31853 0.32080 0.32478 0.33091 0.34130 Alpha virt. eigenvalues -- 0.34501 0.35047 0.35603 0.36341 0.36742 Alpha virt. eigenvalues -- 0.37774 0.38374 0.39025 0.39480 0.39839 Alpha virt. eigenvalues -- 0.40859 0.41493 0.41965 0.43054 0.43183 Alpha virt. eigenvalues -- 0.43890 0.44538 0.44862 0.45502 0.45973 Alpha virt. eigenvalues -- 0.46283 0.47114 0.47586 0.48675 0.49038 Alpha virt. eigenvalues -- 0.50080 0.50505 0.51097 0.51710 0.52472 Alpha virt. eigenvalues -- 0.53733 0.54546 0.55337 0.56842 0.57799 Alpha virt. eigenvalues -- 0.58037 0.58412 0.60058 0.60392 0.61785 Alpha virt. eigenvalues -- 0.62127 0.62746 0.63985 0.65981 0.66314 Alpha virt. eigenvalues -- 0.66654 0.67650 0.69391 0.69871 0.70367 Alpha virt. eigenvalues -- 0.70884 0.71313 0.71995 0.72488 0.73025 Alpha virt. eigenvalues -- 0.74193 0.74314 0.74994 0.75524 0.76597 Alpha virt. eigenvalues -- 0.77631 0.77866 0.78978 0.79433 0.80962 Alpha virt. eigenvalues -- 0.81655 0.82137 0.83912 0.84777 0.85923 Alpha virt. eigenvalues -- 0.87680 0.88421 0.91344 0.91983 0.92787 Alpha virt. eigenvalues -- 0.94241 0.95793 0.95981 0.97965 0.99788 Alpha virt. eigenvalues -- 1.00734 1.03706 1.04507 1.06926 1.07258 Alpha virt. eigenvalues -- 1.08573 1.09343 1.10966 1.13688 1.14208 Alpha virt. eigenvalues -- 1.14988 1.17624 1.18155 1.20135 1.21620 Alpha virt. eigenvalues -- 1.23522 1.24324 1.24590 1.24959 1.26730 Alpha virt. eigenvalues -- 1.27790 1.29568 1.29822 1.31252 1.31889 Alpha virt. eigenvalues -- 1.34661 1.35864 1.36996 1.37223 1.39560 Alpha virt. eigenvalues -- 1.40057 1.41715 1.43683 1.45373 1.47274 Alpha virt. eigenvalues -- 1.49230 1.50898 1.52640 1.53316 1.55409 Alpha virt. eigenvalues -- 1.57982 1.60080 1.60772 1.63291 1.64644 Alpha virt. eigenvalues -- 1.65418 1.66197 1.66947 1.68629 1.69300 Alpha virt. eigenvalues -- 1.70163 1.71349 1.72609 1.73993 1.76109 Alpha virt. eigenvalues -- 1.77654 1.79049 1.83196 1.87228 1.89901 Alpha virt. eigenvalues -- 1.91494 1.93439 1.94880 1.97558 1.99112 Alpha virt. eigenvalues -- 2.05422 2.06028 2.08632 2.09910 2.14237 Alpha virt. eigenvalues -- 2.16161 2.17959 2.18625 2.20942 2.23580 Alpha virt. eigenvalues -- 2.27075 2.31348 2.34831 2.36191 2.40577 Alpha virt. eigenvalues -- 2.43164 2.47771 2.51211 2.54958 2.56409 Alpha virt. eigenvalues -- 2.62642 2.66063 2.68626 2.72133 2.73856 Alpha virt. eigenvalues -- 2.76420 2.77095 2.79737 2.80371 2.83296 Alpha virt. eigenvalues -- 2.85167 2.86760 2.88765 2.89611 2.92682 Alpha virt. eigenvalues -- 2.93357 2.94210 2.96221 2.97330 2.98680 Alpha virt. eigenvalues -- 2.99606 3.01512 3.04082 3.06464 3.07292 Alpha virt. eigenvalues -- 3.08209 3.09072 3.10288 3.12406 3.12719 Alpha virt. eigenvalues -- 3.14512 3.15341 3.17906 3.19355 3.20771 Alpha virt. eigenvalues -- 3.22521 3.23511 3.24996 3.27198 3.28099 Alpha virt. eigenvalues -- 3.29187 3.30292 3.33021 3.35470 3.36007 Alpha virt. eigenvalues -- 3.39005 3.40054 3.42090 3.43389 3.44523 Alpha virt. eigenvalues -- 3.44998 3.47202 3.47892 3.48775 3.51173 Alpha virt. eigenvalues -- 3.53146 3.54313 3.54469 3.55194 3.56393 Alpha virt. eigenvalues -- 3.58311 3.59248 3.60176 3.62359 3.63319 Alpha virt. eigenvalues -- 3.65494 3.66506 3.68312 3.70079 3.73298 Alpha virt. eigenvalues -- 3.76182 3.78584 3.82033 3.85383 3.87090 Alpha virt. eigenvalues -- 3.89476 3.90047 3.91423 3.94677 3.96167 Alpha virt. eigenvalues -- 3.97627 3.98205 3.99613 4.01182 4.01911 Alpha virt. eigenvalues -- 4.02240 4.05600 4.07039 4.09314 4.10558 Alpha virt. eigenvalues -- 4.11377 4.11836 4.12534 4.13763 4.16013 Alpha virt. eigenvalues -- 4.16675 4.17526 4.17816 4.22332 4.23258 Alpha virt. eigenvalues -- 4.25613 4.26447 4.29370 4.30668 4.32180 Alpha virt. eigenvalues -- 4.34593 4.35508 4.38751 4.41273 4.42159 Alpha virt. eigenvalues -- 4.44284 4.48498 4.50460 4.52309 4.56774 Alpha virt. eigenvalues -- 4.59715 4.61338 4.62579 4.66656 4.68355 Alpha virt. eigenvalues -- 4.69672 4.72395 4.75650 4.77038 4.78135 Alpha virt. eigenvalues -- 4.80742 4.83378 4.85354 4.86884 4.88937 Alpha virt. eigenvalues -- 4.92930 5.01236 5.03966 5.04395 5.06948 Alpha virt. eigenvalues -- 5.08620 5.12653 5.14362 5.17416 5.19975 Alpha virt. eigenvalues -- 5.23303 5.24339 5.25918 5.26734 5.28325 Alpha virt. eigenvalues -- 5.31921 5.32505 5.34607 5.35387 5.36615 Alpha virt. eigenvalues -- 5.41417 5.41875 5.46359 5.47838 5.48997 Alpha virt. eigenvalues -- 5.56665 5.59264 5.60177 5.61349 5.65524 Alpha virt. eigenvalues -- 5.66299 5.68986 5.71715 5.73175 5.74340 Alpha virt. eigenvalues -- 5.80203 5.86262 5.99264 6.15100 6.24790 Alpha virt. eigenvalues -- 6.41672 6.52774 6.57076 6.59195 6.66778 Alpha virt. eigenvalues -- 6.75248 6.80421 6.89964 6.93291 6.97430 Alpha virt. eigenvalues -- 7.14856 7.23399 7.27251 7.44154 7.62959 Alpha virt. eigenvalues -- 23.37864 23.43484 23.62242 23.90427 23.92277 Alpha virt. eigenvalues -- 44.51844 44.63995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.871186 -0.115569 0.048230 0.003922 -0.006316 0.015811 2 C -0.115569 5.588460 -0.014387 -0.019742 0.012184 0.054274 3 C 0.048230 -0.014387 6.733541 0.352208 0.230113 -0.232791 4 H 0.003922 -0.019742 0.352208 0.446858 -0.005207 -0.137367 5 H -0.006316 0.012184 0.230113 -0.005207 0.368406 0.021596 6 C 0.015811 0.054274 -0.232791 -0.137367 0.021596 6.030016 7 O -0.010122 -0.015507 0.055689 0.024665 -0.009512 -0.256979 8 H -0.056082 0.009558 0.003777 0.022325 -0.003827 -0.028536 9 C 0.005719 -0.000717 0.005205 -0.009898 -0.005009 -0.250437 10 H -0.000687 0.004241 -0.025480 -0.001332 -0.009364 -0.043975 11 H -0.000060 0.003910 -0.009895 -0.007142 0.006049 -0.036233 12 H -0.000062 -0.001369 0.004630 0.000693 -0.000750 -0.040535 13 C -0.027127 -0.362424 -0.197920 -0.004836 -0.020159 -0.013351 14 H -0.007851 -0.012189 -0.004420 -0.003373 -0.000902 -0.000432 15 H -0.000284 -0.038903 -0.008399 -0.009621 0.004748 0.000679 16 H -0.010287 -0.049580 -0.002992 -0.001860 0.000673 -0.001085 17 H -0.000229 0.001082 -0.073343 -0.007773 0.007917 0.359463 7 8 9 10 11 12 1 O -0.010122 -0.056082 0.005719 -0.000687 -0.000060 -0.000062 2 C -0.015507 0.009558 -0.000717 0.004241 0.003910 -0.001369 3 C 0.055689 0.003777 0.005205 -0.025480 -0.009895 0.004630 4 H 0.024665 0.022325 -0.009898 -0.001332 -0.007142 0.000693 5 H -0.009512 -0.003827 -0.005009 -0.009364 0.006049 -0.000750 6 C -0.256979 -0.028536 -0.250437 -0.043975 -0.036233 -0.040535 7 O 8.765258 0.196749 0.044742 -0.007988 -0.002940 -0.010237 8 H 0.196749 0.509865 -0.023137 -0.000431 -0.001093 0.003185 9 C 0.044742 -0.023137 6.421936 0.404560 0.405379 0.410234 10 H -0.007988 -0.000431 0.404560 0.318769 0.021299 0.021462 11 H -0.002940 -0.001093 0.405379 0.021299 0.303901 0.024157 12 H -0.010237 0.003185 0.410234 0.021462 0.024157 0.302037 13 C 0.000623 0.011127 -0.006418 0.000713 0.000138 -0.000057 14 H 0.000053 -0.000408 -0.000267 -0.000026 0.000080 -0.000006 15 H -0.000341 -0.000575 0.000329 0.000032 0.000005 0.000006 16 H 0.000138 0.000351 -0.000127 0.000022 -0.000001 -0.000005 17 H -0.113050 0.029556 -0.028708 -0.000940 -0.005696 -0.005901 13 14 15 16 17 1 O -0.027127 -0.007851 -0.000284 -0.010287 -0.000229 2 C -0.362424 -0.012189 -0.038903 -0.049580 0.001082 3 C -0.197920 -0.004420 -0.008399 -0.002992 -0.073343 4 H -0.004836 -0.003373 -0.009621 -0.001860 -0.007773 5 H -0.020159 -0.000902 0.004748 0.000673 0.007917 6 C -0.013351 -0.000432 0.000679 -0.001085 0.359463 7 O 0.000623 0.000053 -0.000341 0.000138 -0.113050 8 H 0.011127 -0.000408 -0.000575 0.000351 0.029556 9 C -0.006418 -0.000267 0.000329 -0.000127 -0.028708 10 H 0.000713 -0.000026 0.000032 0.000022 -0.000940 11 H 0.000138 0.000080 0.000005 -0.000001 -0.005696 12 H -0.000057 -0.000006 0.000006 -0.000005 -0.005901 13 C 6.610219 0.376289 0.390932 0.421267 -0.001606 14 H 0.376289 0.335755 0.011638 0.013103 -0.000314 15 H 0.390932 0.011638 0.325678 0.022078 0.000359 16 H 0.421267 0.013103 0.022078 0.326908 0.000354 17 H -0.001606 -0.000314 0.000359 0.000354 0.449571 Mulliken charges: 1 1 O -0.710192 2 C 0.956680 3 C -0.863766 4 H 0.357480 5 H 0.409360 6 C 0.559881 7 O -0.661241 8 H 0.327598 9 C -1.373384 10 H 0.319125 11 H 0.298141 12 H 0.292517 13 C -1.177409 14 H 0.293270 15 H 0.301638 16 H 0.281044 17 H 0.389259 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.710192 2 C 0.956680 3 C -0.096927 6 C 0.949140 7 O -0.333643 9 C -0.463600 13 C -0.301457 Electronic spatial extent (au): = 969.0574 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6480 Y= -4.5817 Z= 0.5791 Tot= 4.9034 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8586 YY= -49.2654 ZZ= -43.3087 XY= -0.9675 XZ= -2.4148 YZ= 0.4646 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6190 YY= -3.7878 ZZ= 2.1688 XY= -0.9675 XZ= -2.4148 YZ= 0.4646 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6360 YYY= -51.0551 ZZZ= 1.9393 XYY= -1.5505 XXY= -29.4789 XXZ= 3.1736 XZZ= -0.7655 YZZ= -16.9442 YYZ= 1.5314 XYZ= -4.8109 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -848.6074 YYYY= -300.3237 ZZZZ= -86.2216 XXXY= 8.0961 XXXZ= -31.6350 YYYX= 13.7886 YYYZ= 0.7882 ZZZX= -25.7536 ZZZY= 7.0738 XXYY= -223.4538 XXZZ= -160.9749 YYZZ= -65.6541 XXYZ= 4.1055 YYXZ= -17.3564 ZZXY= 4.2154 N-N= 3.172532506719D+02 E-N=-1.445104895289D+03 KE= 3.453271075077D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.156 0.226 86.179 1.519 0.980 73.113 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000042865 -0.000180418 0.000281558 2 6 0.000019693 0.000060806 0.000143604 3 6 -0.000011415 -0.000038016 0.000109883 4 1 0.000050276 -0.000147244 0.000175710 5 1 -0.000024729 0.000030096 0.000223448 6 6 -0.000022774 0.000020072 -0.000004424 7 8 0.000097417 -0.000036442 -0.000082385 8 1 -0.000039975 -0.000006877 -0.000016109 9 6 -0.000031095 0.000012086 -0.000049269 10 1 0.000056296 -0.000056291 -0.000021111 11 1 -0.000072258 0.000065356 0.000015208 12 1 -0.000019871 0.000041680 -0.000155415 13 6 -0.000003502 0.000022936 -0.000085868 14 1 0.000177603 -0.000044148 -0.000188835 15 1 -0.000041064 0.000112987 -0.000151809 16 1 0.000008810 0.000047936 -0.000155856 17 1 -0.000100546 0.000095480 -0.000038329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281558 RMS 0.000097745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 40 Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 8.08500 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.443317 1.554427 0.271130 2 6 0 1.395428 0.356456 0.079655 3 6 0 0.093430 -0.337842 -0.247803 4 1 0 0.063359 -0.467723 -1.336192 5 1 0 0.104968 -1.340129 0.184827 6 6 0 -1.138934 0.436620 0.206095 7 8 0 -1.240665 1.674886 -0.481759 8 1 0 -0.412044 2.142890 -0.319865 9 6 0 -2.412303 -0.339040 -0.054376 10 1 0 -2.521775 -0.529726 -1.122809 11 1 0 -2.395673 -1.293084 0.471575 12 1 0 -3.275044 0.231569 0.286533 13 6 0 2.619856 -0.507050 0.168351 14 1 0 2.541939 -1.113547 1.073698 15 1 0 2.661085 -1.197001 -0.674626 16 1 0 3.518435 0.100865 0.213701 17 1 0 -1.045380 0.627430 1.281864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214122 0.000000 3 C 2.381632 1.511449 0.000000 4 H 2.928628 2.111469 1.096524 0.000000 5 H 3.190154 2.134186 1.091733 1.753945 0.000000 6 C 2.814559 2.538781 1.524643 2.154530 2.169005 7 O 2.790181 3.000405 2.426030 2.649776 3.368291 8 H 2.034190 2.572532 2.532732 2.841520 3.557168 9 C 4.307781 3.873048 2.513188 2.790792 2.719568 10 H 4.691344 4.192340 2.764372 2.594667 3.044084 11 H 4.783967 4.152954 2.761453 3.161658 2.517468 12 H 4.900319 4.676720 3.457797 3.777193 3.728949 13 C 2.375815 1.500911 2.566057 2.966627 2.649331 14 H 2.994858 2.112703 2.888473 3.516819 2.603893 15 H 3.154009 2.141040 2.741019 2.778074 2.700533 16 H 2.534217 2.142534 3.483692 3.829231 3.705274 17 H 2.841570 2.734279 2.137409 3.046783 2.529443 6 7 8 9 10 6 C 0.000000 7 O 1.420140 0.000000 8 H 1.927787 0.965324 0.000000 9 C 1.513592 2.368817 3.198672 0.000000 10 H 2.147570 2.629164 3.498365 1.090823 0.000000 11 H 2.154471 3.324415 4.045625 1.089541 1.772195 12 H 2.147436 2.610007 3.495374 1.089098 1.770093 13 C 3.875622 4.481865 4.056225 5.039887 5.301319 14 H 4.087124 4.950040 4.612203 5.139740 5.550377 15 H 4.229011 4.848565 4.552456 5.182671 5.244822 16 H 4.669462 5.060656 4.461303 5.953069 6.218363 17 H 1.096558 2.060502 2.294182 2.141981 3.049788 11 12 13 14 15 11 H 0.000000 12 H 1.769774 0.000000 13 C 5.085797 5.942169 0.000000 14 H 4.977429 6.022147 1.092503 0.000000 15 H 5.185924 6.180798 1.090111 1.754365 0.000000 16 H 6.081633 6.795127 1.085845 1.779869 1.791264 17 H 2.483593 2.473619 3.995111 3.992892 4.571026 16 17 16 H 0.000000 17 H 4.716635 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2143079 1.6161520 1.3076288 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.2386923448 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.443317 1.554427 0.271130 2 C 2 1.9255 1.100 1.395428 0.356456 0.079655 3 C 3 1.9255 1.100 0.093430 -0.337842 -0.247803 4 H 4 1.4430 1.100 0.063359 -0.467723 -1.336192 5 H 5 1.4430 1.100 0.104968 -1.340129 0.184827 6 C 6 1.9255 1.100 -1.138934 0.436620 0.206095 7 O 7 1.7500 1.100 -1.240665 1.674886 -0.481759 8 H 8 1.4430 1.100 -0.412044 2.142890 -0.319865 9 C 9 1.9255 1.100 -2.412303 -0.339040 -0.054376 10 H 10 1.4430 1.100 -2.521775 -0.529726 -1.122809 11 H 11 1.4430 1.100 -2.395673 -1.293084 0.471575 12 H 12 1.4430 1.100 -3.275044 0.231569 0.286533 13 C 13 1.9255 1.100 2.619856 -0.507050 0.168351 14 H 14 1.4430 1.100 2.541939 -1.113547 1.073698 15 H 15 1.4430 1.100 2.661085 -1.197001 -0.674626 16 H 16 1.4430 1.100 3.518435 0.100865 0.213701 17 H 17 1.4430 1.100 -1.045380 0.627430 1.281864 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.59D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000514 -0.001546 0.003104 Rot= 0.999999 -0.001093 0.000928 -0.000034 Ang= -0.16 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5435148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1338. Iteration 1 A*A^-1 deviation from orthogonality is 1.36D-15 for 1234 678. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1338. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-15 for 1067 379. Error on total polarization charges = 0.01167 SCF Done: E(RM062X) = -347.000134607 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.12326466D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63449 -19.61916 -10.64366 -10.59218 -10.54576 Alpha occ. eigenvalues -- -10.54161 -10.52490 -1.18762 -1.14282 -0.89783 Alpha occ. eigenvalues -- -0.85160 -0.79863 -0.68391 -0.62980 -0.59998 Alpha occ. eigenvalues -- -0.55726 -0.55407 -0.52979 -0.50177 -0.48408 Alpha occ. eigenvalues -- -0.46320 -0.45520 -0.44908 -0.43596 -0.42839 Alpha occ. eigenvalues -- -0.40637 -0.35100 -0.33395 Alpha virt. eigenvalues -- 0.00950 0.01408 0.03089 0.03361 0.04425 Alpha virt. eigenvalues -- 0.05563 0.05995 0.06937 0.08091 0.08385 Alpha virt. eigenvalues -- 0.09244 0.09780 0.11262 0.11878 0.12997 Alpha virt. eigenvalues -- 0.13551 0.14030 0.14882 0.15127 0.16749 Alpha virt. eigenvalues -- 0.17260 0.18144 0.18586 0.20006 0.21260 Alpha virt. eigenvalues -- 0.21400 0.21877 0.22504 0.23101 0.23480 Alpha virt. eigenvalues -- 0.24364 0.24717 0.25358 0.26106 0.26606 Alpha virt. eigenvalues -- 0.26988 0.27253 0.27787 0.28633 0.29192 Alpha virt. eigenvalues -- 0.29488 0.30266 0.30507 0.31373 0.31783 Alpha virt. eigenvalues -- 0.31868 0.32110 0.32491 0.33113 0.34120 Alpha virt. eigenvalues -- 0.34436 0.34986 0.35616 0.36349 0.36791 Alpha virt. eigenvalues -- 0.37794 0.38363 0.39084 0.39452 0.39893 Alpha virt. eigenvalues -- 0.40844 0.41457 0.41961 0.43058 0.43188 Alpha virt. eigenvalues -- 0.43909 0.44651 0.44811 0.45518 0.45985 Alpha virt. eigenvalues -- 0.46284 0.47087 0.47544 0.48621 0.49081 Alpha virt. eigenvalues -- 0.50084 0.50521 0.51068 0.51757 0.52467 Alpha virt. eigenvalues -- 0.53735 0.54536 0.55370 0.56838 0.57755 Alpha virt. eigenvalues -- 0.58003 0.58482 0.60043 0.60530 0.61797 Alpha virt. eigenvalues -- 0.62145 0.62742 0.63836 0.65966 0.66391 Alpha virt. eigenvalues -- 0.66749 0.67646 0.69381 0.69818 0.70416 Alpha virt. eigenvalues -- 0.70944 0.71290 0.71963 0.72461 0.72943 Alpha virt. eigenvalues -- 0.74231 0.74293 0.74886 0.75600 0.76621 Alpha virt. eigenvalues -- 0.77690 0.77880 0.79062 0.79406 0.80958 Alpha virt. eigenvalues -- 0.81645 0.82173 0.83963 0.84764 0.85788 Alpha virt. eigenvalues -- 0.87679 0.88320 0.91333 0.92092 0.92822 Alpha virt. eigenvalues -- 0.94270 0.95694 0.96116 0.97984 0.99725 Alpha virt. eigenvalues -- 1.00792 1.03569 1.04595 1.06818 1.07364 Alpha virt. eigenvalues -- 1.08502 1.09281 1.10930 1.13636 1.14278 Alpha virt. eigenvalues -- 1.15027 1.17601 1.18066 1.20120 1.21654 Alpha virt. eigenvalues -- 1.23554 1.24256 1.24481 1.25039 1.26796 Alpha virt. eigenvalues -- 1.27882 1.29517 1.29869 1.31227 1.31879 Alpha virt. eigenvalues -- 1.34630 1.35732 1.37017 1.37096 1.39534 Alpha virt. eigenvalues -- 1.39984 1.41710 1.43629 1.45345 1.47275 Alpha virt. eigenvalues -- 1.49394 1.50963 1.52591 1.53165 1.55418 Alpha virt. eigenvalues -- 1.58123 1.60195 1.60811 1.63329 1.64617 Alpha virt. eigenvalues -- 1.65477 1.66210 1.66948 1.68620 1.69289 Alpha virt. eigenvalues -- 1.70145 1.71385 1.72617 1.73933 1.76083 Alpha virt. eigenvalues -- 1.77669 1.79070 1.83043 1.87175 1.89992 Alpha virt. eigenvalues -- 1.91457 1.93438 1.94894 1.97577 1.99093 Alpha virt. eigenvalues -- 2.05385 2.06146 2.08545 2.09818 2.14325 Alpha virt. eigenvalues -- 2.15994 2.18133 2.18558 2.20947 2.23559 Alpha virt. eigenvalues -- 2.27006 2.31332 2.34785 2.36226 2.40620 Alpha virt. eigenvalues -- 2.43160 2.47827 2.51291 2.54834 2.56275 Alpha virt. eigenvalues -- 2.62657 2.66023 2.68646 2.72104 2.73881 Alpha virt. eigenvalues -- 2.76563 2.77193 2.79680 2.80485 2.83356 Alpha virt. eigenvalues -- 2.85098 2.86800 2.88753 2.89616 2.92599 Alpha virt. eigenvalues -- 2.93406 2.94185 2.96159 2.97308 2.98809 Alpha virt. eigenvalues -- 2.99573 3.01326 3.04019 3.06329 3.07297 Alpha virt. eigenvalues -- 3.08108 3.09116 3.10399 3.12437 3.12715 Alpha virt. eigenvalues -- 3.14572 3.15314 3.17861 3.19292 3.20715 Alpha virt. eigenvalues -- 3.22510 3.23560 3.24794 3.27016 3.28073 Alpha virt. eigenvalues -- 3.29330 3.30325 3.33046 3.35450 3.36100 Alpha virt. eigenvalues -- 3.38965 3.40057 3.42171 3.43428 3.44568 Alpha virt. eigenvalues -- 3.44979 3.47301 3.47877 3.48828 3.51041 Alpha virt. eigenvalues -- 3.53102 3.54331 3.54440 3.55202 3.56378 Alpha virt. eigenvalues -- 3.58322 3.59310 3.60175 3.62290 3.63208 Alpha virt. eigenvalues -- 3.65309 3.66563 3.68200 3.70189 3.73323 Alpha virt. eigenvalues -- 3.76131 3.78589 3.81941 3.85428 3.87219 Alpha virt. eigenvalues -- 3.89553 3.89951 3.91385 3.94638 3.96102 Alpha virt. eigenvalues -- 3.97720 3.98242 3.99722 4.01038 4.01881 Alpha virt. eigenvalues -- 4.02211 4.05606 4.07114 4.09234 4.10516 Alpha virt. eigenvalues -- 4.11380 4.11964 4.12607 4.13876 4.15983 Alpha virt. eigenvalues -- 4.16721 4.17617 4.17869 4.22430 4.23237 Alpha virt. eigenvalues -- 4.25618 4.26420 4.29383 4.30615 4.32289 Alpha virt. eigenvalues -- 4.34512 4.35524 4.38842 4.41254 4.42122 Alpha virt. eigenvalues -- 4.44318 4.48461 4.50488 4.52343 4.56601 Alpha virt. eigenvalues -- 4.59726 4.61385 4.62449 4.66554 4.68184 Alpha virt. eigenvalues -- 4.69665 4.72493 4.75617 4.76990 4.78136 Alpha virt. eigenvalues -- 4.80809 4.83334 4.85376 4.86849 4.89032 Alpha virt. eigenvalues -- 4.92966 5.01092 5.04031 5.04318 5.07058 Alpha virt. eigenvalues -- 5.08658 5.12643 5.14443 5.17441 5.19918 Alpha virt. eigenvalues -- 5.23259 5.24221 5.25932 5.26774 5.28282 Alpha virt. eigenvalues -- 5.31945 5.32509 5.34558 5.35316 5.36540 Alpha virt. eigenvalues -- 5.41393 5.41887 5.46459 5.47773 5.48910 Alpha virt. eigenvalues -- 5.56702 5.59297 5.60196 5.61337 5.65474 Alpha virt. eigenvalues -- 5.66308 5.69082 5.71662 5.73232 5.74372 Alpha virt. eigenvalues -- 5.80146 5.86257 5.99214 6.14987 6.25086 Alpha virt. eigenvalues -- 6.41592 6.52777 6.57231 6.59193 6.66830 Alpha virt. eigenvalues -- 6.75308 6.80106 6.90059 6.93212 6.97421 Alpha virt. eigenvalues -- 7.14845 7.23381 7.27186 7.44111 7.62886 Alpha virt. eigenvalues -- 23.37952 23.43399 23.62384 23.90455 23.92257 Alpha virt. eigenvalues -- 44.51825 44.64034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.871100 -0.121049 0.053759 0.003576 -0.006110 0.013980 2 C -0.121049 5.596476 -0.022582 -0.019536 0.011772 0.051574 3 C 0.053759 -0.022582 6.738247 0.354209 0.221917 -0.224357 4 H 0.003576 -0.019536 0.354209 0.445227 -0.005986 -0.134967 5 H -0.006110 0.011772 0.221917 -0.005986 0.374418 0.019740 6 C 0.013980 0.051574 -0.224357 -0.134967 0.019740 6.026963 7 O -0.010072 -0.016265 0.060199 0.024003 -0.009673 -0.260495 8 H -0.053486 0.008887 0.003146 0.022015 -0.003849 -0.026975 9 C 0.005972 -0.000710 0.004773 -0.010345 -0.004408 -0.253199 10 H -0.000701 0.004317 -0.025699 -0.001363 -0.009284 -0.044193 11 H -0.000087 0.004050 -0.009611 -0.006988 0.006100 -0.036593 12 H -0.000065 -0.001362 0.004312 0.000647 -0.000783 -0.040055 13 C -0.028092 -0.356823 -0.201228 -0.004733 -0.018183 -0.012227 14 H -0.008128 -0.012242 -0.003943 -0.003386 -0.001431 -0.000300 15 H -0.000111 -0.039494 -0.008040 -0.009977 0.005385 0.000675 16 H -0.010309 -0.049101 -0.003015 -0.001738 0.000483 -0.001034 17 H -0.000694 0.002787 -0.073615 -0.007591 0.007535 0.359305 7 8 9 10 11 12 1 O -0.010072 -0.053486 0.005972 -0.000701 -0.000087 -0.000065 2 C -0.016265 0.008887 -0.000710 0.004317 0.004050 -0.001362 3 C 0.060199 0.003146 0.004773 -0.025699 -0.009611 0.004312 4 H 0.024003 0.022015 -0.010345 -0.001363 -0.006988 0.000647 5 H -0.009673 -0.003849 -0.004408 -0.009284 0.006100 -0.000783 6 C -0.260495 -0.026975 -0.253199 -0.044193 -0.036593 -0.040055 7 O 8.765551 0.197844 0.045138 -0.008048 -0.002957 -0.010160 8 H 0.197844 0.507803 -0.023112 -0.000423 -0.001092 0.003156 9 C 0.045138 -0.023112 6.425515 0.404579 0.405010 0.410139 10 H -0.008048 -0.000423 0.404579 0.318805 0.021363 0.021446 11 H -0.002957 -0.001092 0.405010 0.021363 0.303791 0.024170 12 H -0.010160 0.003156 0.410139 0.021446 0.024170 0.302186 13 C 0.000773 0.010672 -0.006513 0.000695 0.000175 -0.000057 14 H 0.000064 -0.000409 -0.000249 -0.000025 0.000074 -0.000005 15 H -0.000359 -0.000573 0.000326 0.000035 0.000003 0.000006 16 H 0.000141 0.000335 -0.000129 0.000023 -0.000002 -0.000004 17 H -0.113707 0.030107 -0.028794 -0.000814 -0.005677 -0.005961 13 14 15 16 17 1 O -0.028092 -0.008128 -0.000111 -0.010309 -0.000694 2 C -0.356823 -0.012242 -0.039494 -0.049101 0.002787 3 C -0.201228 -0.003943 -0.008040 -0.003015 -0.073615 4 H -0.004733 -0.003386 -0.009977 -0.001738 -0.007591 5 H -0.018183 -0.001431 0.005385 0.000483 0.007535 6 C -0.012227 -0.000300 0.000675 -0.001034 0.359305 7 O 0.000773 0.000064 -0.000359 0.000141 -0.113707 8 H 0.010672 -0.000409 -0.000573 0.000335 0.030107 9 C -0.006513 -0.000249 0.000326 -0.000129 -0.028794 10 H 0.000695 -0.000025 0.000035 0.000023 -0.000814 11 H 0.000175 0.000074 0.000003 -0.000002 -0.005677 12 H -0.000057 -0.000005 0.000006 -0.000004 -0.005961 13 C 6.607040 0.376006 0.390686 0.421699 -0.001493 14 H 0.376006 0.335568 0.011480 0.012877 -0.000322 15 H 0.390686 0.011480 0.326665 0.022159 0.000355 16 H 0.421699 0.012877 0.022159 0.327114 0.000322 17 H -0.001493 -0.000322 0.000355 0.000322 0.447912 Mulliken charges: 1 1 O -0.709484 2 C 0.959300 3 C -0.868472 4 H 0.356935 5 H 0.412357 6 C 0.562156 7 O -0.661978 8 H 0.325954 9 C -1.373993 10 H 0.319288 11 H 0.298270 12 H 0.292392 13 C -1.178399 14 H 0.294370 15 H 0.300778 16 H 0.280180 17 H 0.390346 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.709484 2 C 0.959300 3 C -0.099180 6 C 0.952502 7 O -0.336024 9 C -0.464043 13 C -0.303070 Electronic spatial extent (au): = 969.1015 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6423 Y= -4.5678 Z= 0.5647 Tot= 4.8868 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8070 YY= -49.2024 ZZ= -43.3721 XY= -0.9754 XZ= -2.5039 YZ= 0.4202 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6535 YY= -3.7419 ZZ= 2.0884 XY= -0.9754 XZ= -2.5039 YZ= 0.4202 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6640 YYY= -50.7846 ZZZ= 1.6541 XYY= -1.5582 XXY= -29.3184 XXZ= 2.9850 XZZ= -0.7642 YZZ= -17.0297 YYZ= 1.3727 XYZ= -4.9823 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -848.9174 YYYY= -299.3847 ZZZZ= -86.6812 XXXY= 8.2473 XXXZ= -32.4126 YYYX= 13.9244 YYYZ= 0.1103 ZZZX= -26.4487 ZZZY= 6.6341 XXYY= -223.1382 XXZZ= -161.2275 YYZZ= -65.6815 XXYZ= 3.7089 YYXZ= -17.7956 ZZXY= 4.2176 N-N= 3.172386923448D+02 E-N=-1.445076873724D+03 KE= 3.453257238377D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.132 0.222 86.171 1.501 1.123 73.155 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000031123 -0.000318773 0.000237031 2 6 0.000055012 0.000143590 0.000151461 3 6 -0.000017572 -0.000041619 0.000077121 4 1 0.000042083 -0.000131383 0.000201795 5 1 -0.000027702 0.000049472 0.000199226 6 6 -0.000019317 0.000020790 0.000003141 7 8 0.000149535 -0.000038768 -0.000047388 8 1 -0.000076173 -0.000019717 -0.000026327 9 6 -0.000043040 0.000003822 -0.000052539 10 1 0.000054798 -0.000051266 0.000004094 11 1 -0.000072176 0.000077628 0.000003423 12 1 0.000004446 0.000025139 -0.000156415 13 6 -0.000042250 0.000026519 -0.000056697 14 1 0.000164259 -0.000006271 -0.000228945 15 1 -0.000046141 0.000130118 -0.000110697 16 1 -0.000001963 0.000045705 -0.000137524 17 1 -0.000092677 0.000085013 -0.000060761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318773 RMS 0.000104170 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 40 Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 8.18496 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.439596 1.550607 0.294390 2 6 0 1.394359 0.354785 0.089652 3 6 0 0.092922 -0.340500 -0.237368 4 1 0 0.067272 -0.479810 -1.324690 5 1 0 0.102973 -1.339498 0.203191 6 6 0 -1.140773 0.437676 0.205504 7 8 0 -1.237020 1.672228 -0.490004 8 1 0 -0.411795 2.143190 -0.320095 9 6 0 -2.413675 -0.337718 -0.058094 10 1 0 -2.517036 -0.534511 -1.126040 11 1 0 -2.401486 -1.288759 0.473399 12 1 0 -3.277715 0.235952 0.274278 13 6 0 2.622394 -0.505568 0.160206 14 1 0 2.555496 -1.119018 1.061720 15 1 0 2.658346 -1.188895 -0.688347 16 1 0 3.519233 0.105216 0.201718 17 1 0 -1.053092 0.634624 1.280581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214066 0.000000 3 C 2.381719 1.511324 0.000000 4 H 2.937225 2.111415 1.096510 0.000000 5 H 3.185528 2.133345 1.091875 1.753499 0.000000 6 C 2.811551 2.539130 1.524368 2.154680 2.169160 7 O 2.791834 2.999302 2.425622 2.651254 3.368470 8 H 2.038724 2.574583 2.535803 2.849359 3.559203 9 C 4.305544 3.873307 2.513001 2.789185 2.721277 10 H 4.692577 4.191391 2.763921 2.592509 3.046195 11 H 4.779953 4.154146 2.761604 3.159476 2.519504 12 H 4.897117 4.677230 3.457640 3.775971 3.730435 13 C 2.375894 1.501085 2.565841 2.955373 2.654199 14 H 2.993480 2.113114 2.891019 3.506394 2.607787 15 H 3.155313 2.141470 2.739444 2.760688 2.710619 16 H 2.534292 2.142413 3.482968 3.819452 3.709182 17 H 2.832859 2.736171 2.137378 3.047067 2.528717 6 7 8 9 10 6 C 0.000000 7 O 1.420252 0.000000 8 H 1.927807 0.965230 0.000000 9 C 1.513605 2.368743 3.198604 0.000000 10 H 2.147617 2.629197 3.500238 1.090834 0.000000 11 H 2.154470 3.324390 4.045587 1.089547 1.772131 12 H 2.147544 2.609876 3.493470 1.089098 1.770067 13 C 3.879843 4.478911 4.056219 5.043592 5.298019 14 H 4.101073 4.958032 4.621280 5.153355 5.555045 15 H 4.228239 4.837276 4.545786 5.181420 5.234918 16 H 4.671851 5.055289 4.458544 5.955089 6.213593 17 H 1.096479 2.060443 2.291113 2.142122 3.049891 11 12 13 14 15 11 H 0.000000 12 H 1.769794 0.000000 13 C 5.094197 5.947618 0.000000 14 H 4.994657 6.040063 1.092485 0.000000 15 H 5.192449 6.180102 1.090079 1.754479 0.000000 16 H 6.088669 6.798593 1.085863 1.779646 1.791107 17 H 2.483769 2.473972 4.008051 4.018092 4.580029 16 17 16 H 0.000000 17 H 4.727618 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2199222 1.6145587 1.3080835 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.2337965826 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.439596 1.550607 0.294390 2 C 2 1.9255 1.100 1.394359 0.354785 0.089652 3 C 3 1.9255 1.100 0.092922 -0.340500 -0.237368 4 H 4 1.4430 1.100 0.067272 -0.479810 -1.324690 5 H 5 1.4430 1.100 0.102973 -1.339498 0.203191 6 C 6 1.9255 1.100 -1.140773 0.437676 0.205504 7 O 7 1.7500 1.100 -1.237020 1.672228 -0.490004 8 H 8 1.4430 1.100 -0.411795 2.143190 -0.320095 9 C 9 1.9255 1.100 -2.413675 -0.337718 -0.058094 10 H 10 1.4430 1.100 -2.517036 -0.534511 -1.126040 11 H 11 1.4430 1.100 -2.401486 -1.288759 0.473399 12 H 12 1.4430 1.100 -3.277715 0.235952 0.274278 13 C 13 1.9255 1.100 2.622394 -0.505568 0.160206 14 H 14 1.4430 1.100 2.555496 -1.119018 1.061720 15 H 15 1.4430 1.100 2.658346 -1.188895 -0.688347 16 H 16 1.4430 1.100 3.519233 0.105216 0.201718 17 H 17 1.4430 1.100 -1.053092 0.634624 1.280581 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.57D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000399 -0.001669 0.003095 Rot= 0.999999 -0.001101 0.000929 -0.000030 Ang= -0.17 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5419008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1339. Iteration 1 A*A^-1 deviation from orthogonality is 1.60D-15 for 1243 659. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1339. Iteration 1 A^-1*A deviation from orthogonality is 1.31D-15 for 1332 1328. Error on total polarization charges = 0.01168 SCF Done: E(RM062X) = -347.000193822 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11959360D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63442 -19.61926 -10.64358 -10.59206 -10.54574 Alpha occ. eigenvalues -- -10.54155 -10.52489 -1.18755 -1.14286 -0.89780 Alpha occ. eigenvalues -- -0.85159 -0.79857 -0.68391 -0.62963 -0.60003 Alpha occ. eigenvalues -- -0.55724 -0.55406 -0.52992 -0.50164 -0.48384 Alpha occ. eigenvalues -- -0.46330 -0.45510 -0.44910 -0.43584 -0.42849 Alpha occ. eigenvalues -- -0.40619 -0.35111 -0.33398 Alpha virt. eigenvalues -- 0.00963 0.01404 0.03085 0.03357 0.04439 Alpha virt. eigenvalues -- 0.05553 0.06001 0.06935 0.08086 0.08414 Alpha virt. eigenvalues -- 0.09246 0.09764 0.11284 0.11872 0.12982 Alpha virt. eigenvalues -- 0.13559 0.14039 0.14878 0.15110 0.16712 Alpha virt. eigenvalues -- 0.17267 0.18190 0.18564 0.20033 0.21258 Alpha virt. eigenvalues -- 0.21381 0.21875 0.22545 0.23068 0.23515 Alpha virt. eigenvalues -- 0.24347 0.24726 0.25368 0.26117 0.26590 Alpha virt. eigenvalues -- 0.26994 0.27240 0.27751 0.28646 0.29218 Alpha virt. eigenvalues -- 0.29468 0.30268 0.30489 0.31350 0.31775 Alpha virt. eigenvalues -- 0.31881 0.32141 0.32505 0.33136 0.34110 Alpha virt. eigenvalues -- 0.34371 0.34926 0.35625 0.36361 0.36843 Alpha virt. eigenvalues -- 0.37820 0.38354 0.39141 0.39429 0.39948 Alpha virt. eigenvalues -- 0.40834 0.41416 0.41953 0.43048 0.43204 Alpha virt. eigenvalues -- 0.43920 0.44731 0.44786 0.45542 0.45987 Alpha virt. eigenvalues -- 0.46310 0.47068 0.47497 0.48566 0.49123 Alpha virt. eigenvalues -- 0.50092 0.50540 0.51042 0.51796 0.52461 Alpha virt. eigenvalues -- 0.53744 0.54529 0.55411 0.56819 0.57717 Alpha virt. eigenvalues -- 0.57967 0.58575 0.60024 0.60663 0.61805 Alpha virt. eigenvalues -- 0.62175 0.62749 0.63680 0.65914 0.66486 Alpha virt. eigenvalues -- 0.66874 0.67642 0.69374 0.69756 0.70462 Alpha virt. eigenvalues -- 0.71005 0.71269 0.71920 0.72419 0.72893 Alpha virt. eigenvalues -- 0.74236 0.74301 0.74777 0.75685 0.76655 Alpha virt. eigenvalues -- 0.77739 0.77896 0.79103 0.79411 0.80958 Alpha virt. eigenvalues -- 0.81635 0.82188 0.84017 0.84735 0.85688 Alpha virt. eigenvalues -- 0.87679 0.88220 0.91303 0.92176 0.92870 Alpha virt. eigenvalues -- 0.94311 0.95596 0.96276 0.98003 0.99671 Alpha virt. eigenvalues -- 1.00858 1.03424 1.04680 1.06695 1.07470 Alpha virt. eigenvalues -- 1.08441 1.09233 1.10899 1.13588 1.14328 Alpha virt. eigenvalues -- 1.15085 1.17570 1.17984 1.20109 1.21699 Alpha virt. eigenvalues -- 1.23583 1.24121 1.24445 1.25134 1.26871 Alpha virt. eigenvalues -- 1.27984 1.29468 1.29914 1.31210 1.31880 Alpha virt. eigenvalues -- 1.34585 1.35603 1.36956 1.37054 1.39507 Alpha virt. eigenvalues -- 1.39909 1.41703 1.43583 1.45325 1.47275 Alpha virt. eigenvalues -- 1.49556 1.51025 1.52534 1.53021 1.55438 Alpha virt. eigenvalues -- 1.58256 1.60279 1.60882 1.63353 1.64604 Alpha virt. eigenvalues -- 1.65550 1.66245 1.66946 1.68607 1.69276 Alpha virt. eigenvalues -- 1.70128 1.71413 1.72635 1.73883 1.76065 Alpha virt. eigenvalues -- 1.77692 1.79092 1.82887 1.87127 1.90080 Alpha virt. eigenvalues -- 1.91423 1.93437 1.94912 1.97585 1.99074 Alpha virt. eigenvalues -- 2.05342 2.06263 2.08455 2.09738 2.14417 Alpha virt. eigenvalues -- 2.15839 2.18290 2.18507 2.20952 2.23541 Alpha virt. eigenvalues -- 2.26937 2.31324 2.34725 2.36248 2.40668 Alpha virt. eigenvalues -- 2.43156 2.47871 2.51360 2.54718 2.56181 Alpha virt. eigenvalues -- 2.62664 2.65979 2.68697 2.72065 2.73905 Alpha virt. eigenvalues -- 2.76680 2.77292 2.79625 2.80652 2.83417 Alpha virt. eigenvalues -- 2.85041 2.86826 2.88743 2.89628 2.92509 Alpha virt. eigenvalues -- 2.93449 2.94159 2.96070 2.97320 2.98951 Alpha virt. eigenvalues -- 2.99548 3.01157 3.03959 3.06179 3.07325 Alpha virt. eigenvalues -- 3.08001 3.09167 3.10512 3.12440 3.12739 Alpha virt. eigenvalues -- 3.14634 3.15294 3.17817 3.19234 3.20664 Alpha virt. eigenvalues -- 3.22504 3.23624 3.24591 3.26843 3.28056 Alpha virt. eigenvalues -- 3.29474 3.30350 3.33085 3.35415 3.36199 Alpha virt. eigenvalues -- 3.38915 3.40078 3.42247 3.43457 3.44601 Alpha virt. eigenvalues -- 3.44983 3.47385 3.47879 3.48882 3.50918 Alpha virt. eigenvalues -- 3.53059 3.54312 3.54433 3.55235 3.56373 Alpha virt. eigenvalues -- 3.58337 3.59372 3.60207 3.62238 3.63101 Alpha virt. eigenvalues -- 3.65135 3.66608 3.68120 3.70317 3.73350 Alpha virt. eigenvalues -- 3.76086 3.78608 3.81849 3.85479 3.87356 Alpha virt. eigenvalues -- 3.89602 3.89899 3.91358 3.94603 3.96047 Alpha virt. eigenvalues -- 3.97790 3.98267 3.99862 4.00917 4.01851 Alpha virt. eigenvalues -- 4.02203 4.05628 4.07190 4.09157 4.10481 Alpha virt. eigenvalues -- 4.11382 4.12080 4.12673 4.14010 4.15947 Alpha virt. eigenvalues -- 4.16785 4.17635 4.18016 4.22526 4.23228 Alpha virt. eigenvalues -- 4.25632 4.26388 4.29409 4.30550 4.32370 Alpha virt. eigenvalues -- 4.34470 4.35568 4.38934 4.41220 4.42126 Alpha virt. eigenvalues -- 4.44360 4.48430 4.50529 4.52380 4.56430 Alpha virt. eigenvalues -- 4.59726 4.61443 4.62326 4.66457 4.68017 Alpha virt. eigenvalues -- 4.69681 4.72593 4.75594 4.76947 4.78146 Alpha virt. eigenvalues -- 4.80885 4.83295 4.85411 4.86837 4.89122 Alpha virt. eigenvalues -- 4.93019 5.00966 5.04090 5.04261 5.07175 Alpha virt. eigenvalues -- 5.08705 5.12639 5.14531 5.17475 5.19882 Alpha virt. eigenvalues -- 5.23230 5.24120 5.25934 5.26805 5.28287 Alpha virt. eigenvalues -- 5.31972 5.32527 5.34521 5.35248 5.36470 Alpha virt. eigenvalues -- 5.41381 5.41915 5.46572 5.47720 5.48848 Alpha virt. eigenvalues -- 5.56737 5.59339 5.60239 5.61330 5.65445 Alpha virt. eigenvalues -- 5.66326 5.69181 5.71612 5.73292 5.74419 Alpha virt. eigenvalues -- 5.80098 5.86253 5.99176 6.14891 6.25395 Alpha virt. eigenvalues -- 6.41535 6.52798 6.57392 6.59224 6.66905 Alpha virt. eigenvalues -- 6.75361 6.79796 6.90149 6.93119 6.97419 Alpha virt. eigenvalues -- 7.14847 7.23380 7.27125 7.44076 7.62829 Alpha virt. eigenvalues -- 23.38056 23.43340 23.62561 23.90506 23.92265 Alpha virt. eigenvalues -- 44.51811 44.64079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.870891 -0.126559 0.059052 0.003203 -0.005904 0.012218 2 C -0.126559 5.605432 -0.031009 -0.019357 0.011318 0.049195 3 C 0.059052 -0.031009 6.744085 0.356083 0.213646 -0.216187 4 H 0.003203 -0.019357 0.356083 0.443664 -0.006862 -0.132458 5 H -0.005904 0.011318 0.213646 -0.006862 0.380967 0.017759 6 C 0.012218 0.049195 -0.216187 -0.132458 0.017759 6.023511 7 O -0.009998 -0.016997 0.064523 0.023319 -0.009823 -0.263750 8 H -0.050890 0.008210 0.002478 0.021702 -0.003880 -0.025442 9 C 0.006217 -0.000734 0.004440 -0.010944 -0.003821 -0.255770 10 H -0.000710 0.004382 -0.025907 -0.001395 -0.009197 -0.044452 11 H -0.000117 0.004203 -0.009351 -0.006837 0.006135 -0.036915 12 H -0.000067 -0.001358 0.003985 0.000601 -0.000820 -0.039565 13 C -0.028684 -0.351842 -0.204715 -0.004545 -0.016339 -0.011086 14 H -0.008401 -0.012420 -0.003396 -0.003403 -0.001966 -0.000184 15 H 0.000029 -0.039991 -0.007662 -0.010331 0.005995 0.000684 16 H -0.010417 -0.048459 -0.003016 -0.001601 0.000280 -0.000981 17 H -0.001190 0.004432 -0.073703 -0.007379 0.007115 0.359068 7 8 9 10 11 12 1 O -0.009998 -0.050890 0.006217 -0.000710 -0.000117 -0.000067 2 C -0.016997 0.008210 -0.000734 0.004382 0.004203 -0.001358 3 C 0.064523 0.002478 0.004440 -0.025907 -0.009351 0.003985 4 H 0.023319 0.021702 -0.010944 -0.001395 -0.006837 0.000601 5 H -0.009823 -0.003880 -0.003821 -0.009197 0.006135 -0.000820 6 C -0.263750 -0.025442 -0.255770 -0.044452 -0.036915 -0.039565 7 O 8.765768 0.198935 0.045487 -0.008094 -0.002974 -0.010076 8 H 0.198935 0.505836 -0.023065 -0.000418 -0.001090 0.003122 9 C 0.045487 -0.023065 6.428957 0.404646 0.404621 0.410034 10 H -0.008094 -0.000418 0.404646 0.318833 0.021430 0.021433 11 H -0.002974 -0.001090 0.404621 0.021430 0.303709 0.024169 12 H -0.010076 0.003122 0.410034 0.021433 0.024169 0.302331 13 C 0.000922 0.010224 -0.006596 0.000675 0.000212 -0.000056 14 H 0.000075 -0.000408 -0.000231 -0.000024 0.000069 -0.000005 15 H -0.000376 -0.000572 0.000323 0.000037 0.000001 0.000005 16 H 0.000144 0.000320 -0.000131 0.000024 -0.000003 -0.000004 17 H -0.114424 0.030663 -0.028948 -0.000687 -0.005660 -0.006004 13 14 15 16 17 1 O -0.028684 -0.008401 0.000029 -0.010417 -0.001190 2 C -0.351842 -0.012420 -0.039991 -0.048459 0.004432 3 C -0.204715 -0.003396 -0.007662 -0.003016 -0.073703 4 H -0.004545 -0.003403 -0.010331 -0.001601 -0.007379 5 H -0.016339 -0.001966 0.005995 0.000280 0.007115 6 C -0.011086 -0.000184 0.000684 -0.000981 0.359068 7 O 0.000922 0.000075 -0.000376 0.000144 -0.114424 8 H 0.010224 -0.000408 -0.000572 0.000320 0.030663 9 C -0.006596 -0.000231 0.000323 -0.000131 -0.028948 10 H 0.000675 -0.000024 0.000037 0.000024 -0.000687 11 H 0.000212 0.000069 0.000001 -0.000003 -0.005660 12 H -0.000056 -0.000005 0.000005 -0.000004 -0.006004 13 C 6.604207 0.375800 0.390454 0.421955 -0.001381 14 H 0.375800 0.335320 0.011319 0.012731 -0.000328 15 H 0.390454 0.011319 0.327712 0.022179 0.000349 16 H 0.421955 0.012731 0.022179 0.327285 0.000292 17 H -0.001381 -0.000328 0.000349 0.000292 0.446332 Mulliken charges: 1 1 O -0.708672 2 C 0.961556 3 C -0.873348 4 H 0.356540 5 H 0.415399 6 C 0.564354 7 O -0.662660 8 H 0.324275 9 C -1.374485 10 H 0.319424 11 H 0.298397 12 H 0.292274 13 C -1.179205 14 H 0.295453 15 H 0.299845 16 H 0.279401 17 H 0.391453 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.708672 2 C 0.961556 3 C -0.101409 6 C 0.955806 7 O -0.338384 9 C -0.464389 13 C -0.304507 Electronic spatial extent (au): = 969.0690 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6355 Y= -4.5525 Z= 0.5507 Tot= 4.8686 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7543 YY= -49.1358 ZZ= -43.4370 XY= -0.9833 XZ= -2.5903 YZ= 0.3759 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6881 YY= -3.6934 ZZ= 2.0054 XY= -0.9833 XZ= -2.5903 YZ= 0.3759 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6762 YYY= -50.4967 ZZZ= 1.3675 XYY= -1.5687 XXY= -29.1503 XXZ= 2.7961 XZZ= -0.7696 YZZ= -17.1139 YYZ= 1.2153 XYZ= -5.1474 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.1439 YYYY= -298.3607 ZZZZ= -87.1907 XXXY= 8.3658 XXXZ= -33.1671 YYYX= 14.0332 YYYZ= -0.5599 ZZZX= -27.1392 ZZZY= 6.1931 XXYY= -222.7801 XXZZ= -161.4759 YYZZ= -65.7115 XXYZ= 3.3123 YYXZ= -18.2194 ZZXY= 4.2085 N-N= 3.172337965826D+02 E-N=-1.445069057113D+03 KE= 3.453255653993D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.105 0.220 86.151 1.481 1.263 73.191 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000025901 -0.000310387 0.000211740 2 6 0.000056712 0.000137874 0.000135589 3 6 -0.000017818 -0.000041246 0.000068801 4 1 0.000037119 -0.000121946 0.000188941 5 1 -0.000027782 0.000049526 0.000182702 6 6 -0.000017697 0.000019184 0.000003567 7 8 0.000146630 -0.000037091 -0.000037831 8 1 -0.000072807 -0.000020770 -0.000024518 9 6 -0.000042658 0.000001304 -0.000049490 10 1 0.000052546 -0.000047831 0.000009912 11 1 -0.000068296 0.000076395 -0.000000360 12 1 0.000012511 0.000019453 -0.000148874 13 6 -0.000047427 0.000025615 -0.000048183 14 1 0.000148953 0.000001836 -0.000220068 15 1 -0.000045782 0.000128045 -0.000094679 16 1 -0.000005145 0.000044725 -0.000118900 17 1 -0.000083159 0.000075313 -0.000058349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310387 RMS 0.000097736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 40 Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 8.28484 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.435936 1.546615 0.317341 2 6 0 1.393279 0.353065 0.099544 3 6 0 0.092398 -0.343255 -0.226923 4 1 0 0.071011 -0.492102 -1.313049 5 1 0 0.100919 -1.338831 0.221702 6 6 0 -1.142525 0.438628 0.204950 7 8 0 -1.233131 1.669483 -0.498052 8 1 0 -0.411389 2.143409 -0.320225 9 6 0 -2.414969 -0.336421 -0.061918 10 1 0 -2.512079 -0.539403 -1.129302 11 1 0 -2.407429 -1.284376 0.475154 12 1 0 -3.280246 0.240374 0.261706 13 6 0 2.624789 -0.503879 0.152138 14 1 0 2.568771 -1.124409 1.049512 15 1 0 2.655634 -1.180379 -0.702033 16 1 0 3.519771 0.109877 0.190168 17 1 0 -1.060741 0.641604 1.279288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214008 0.000000 3 C 2.381790 1.511203 0.000000 4 H 2.945769 2.111426 1.096487 0.000000 5 H 3.180757 2.132517 1.092021 1.753085 0.000000 6 C 2.808688 2.539435 1.524103 2.154821 2.169284 7 O 2.793543 2.998017 2.425211 2.652821 3.368633 8 H 2.043346 2.576502 2.538898 2.857329 3.561199 9 C 4.303386 3.873527 2.512800 2.787412 2.723042 10 H 4.693726 4.190272 2.763342 2.590049 3.048287 11 H 4.776072 4.155439 2.761839 3.157220 2.521708 12 H 4.894051 4.677695 3.457472 3.774560 3.731992 13 C 2.375960 1.501245 2.565637 2.944264 2.659305 14 H 2.992282 2.113563 2.893426 3.495756 2.611808 15 H 3.156466 2.141849 2.738008 2.743600 2.721206 16 H 2.534315 2.142270 3.482266 3.809985 3.713260 17 H 2.824496 2.738113 2.137369 3.047354 2.527858 6 7 8 9 10 6 C 0.000000 7 O 1.420361 0.000000 8 H 1.927861 0.965136 0.000000 9 C 1.513616 2.368671 3.198532 0.000000 10 H 2.147662 2.629327 3.502140 1.090844 0.000000 11 H 2.154469 3.324363 4.045555 1.089551 1.772065 12 H 2.147645 2.609649 3.491494 1.089096 1.770038 13 C 3.883782 4.475466 4.055815 5.047080 5.294408 14 H 4.114618 4.965405 4.629921 5.166610 5.559181 15 H 4.227270 4.825538 4.538720 5.180061 5.224813 16 H 4.673895 5.049365 4.455308 5.956833 6.208524 17 H 1.096398 2.060386 2.288125 2.142265 3.049994 11 12 13 14 15 11 H 0.000000 12 H 1.769811 0.000000 13 C 5.102620 5.952761 0.000000 14 H 5.011791 6.057580 1.092463 0.000000 15 H 5.199153 6.179159 1.090051 1.754590 0.000000 16 H 6.095642 6.801645 1.085880 1.779419 1.790954 17 H 2.483868 2.474402 4.020662 4.042889 4.588758 16 17 16 H 0.000000 17 H 4.738143 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2250884 1.6130318 1.3086565 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.2308729081 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.435936 1.546615 0.317341 2 C 2 1.9255 1.100 1.393279 0.353065 0.099544 3 C 3 1.9255 1.100 0.092398 -0.343255 -0.226923 4 H 4 1.4430 1.100 0.071011 -0.492102 -1.313049 5 H 5 1.4430 1.100 0.100919 -1.338831 0.221702 6 C 6 1.9255 1.100 -1.142525 0.438628 0.204950 7 O 7 1.7500 1.100 -1.233131 1.669483 -0.498052 8 H 8 1.4430 1.100 -0.411389 2.143409 -0.320225 9 C 9 1.9255 1.100 -2.414969 -0.336421 -0.061918 10 H 10 1.4430 1.100 -2.512079 -0.539403 -1.129302 11 H 11 1.4430 1.100 -2.407429 -1.284376 0.475154 12 H 12 1.4430 1.100 -3.280246 0.240374 0.261706 13 C 13 1.9255 1.100 2.624789 -0.503879 0.152138 14 H 14 1.4430 1.100 2.568771 -1.124409 1.049512 15 H 15 1.4430 1.100 2.655634 -1.180379 -0.702033 16 H 16 1.4430 1.100 3.519771 0.109877 0.190168 17 H 17 1.4430 1.100 -1.060741 0.641604 1.279288 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.55D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000316 -0.001731 0.003066 Rot= 0.999999 -0.001095 0.000928 -0.000032 Ang= -0.16 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5410947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1330. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1324 428. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1330. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 1343 553. Error on total polarization charges = 0.01169 SCF Done: E(RM062X) = -347.000247950 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10654036D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63435 -19.61936 -10.64350 -10.59195 -10.54571 Alpha occ. eigenvalues -- -10.54148 -10.52488 -1.18748 -1.14291 -0.89778 Alpha occ. eigenvalues -- -0.85157 -0.79851 -0.68391 -0.62947 -0.60009 Alpha occ. eigenvalues -- -0.55722 -0.55406 -0.53006 -0.50151 -0.48361 Alpha occ. eigenvalues -- -0.46339 -0.45500 -0.44912 -0.43573 -0.42859 Alpha occ. eigenvalues -- -0.40601 -0.35123 -0.33401 Alpha virt. eigenvalues -- 0.00975 0.01400 0.03082 0.03352 0.04451 Alpha virt. eigenvalues -- 0.05544 0.06007 0.06934 0.08082 0.08441 Alpha virt. eigenvalues -- 0.09249 0.09748 0.11304 0.11868 0.12967 Alpha virt. eigenvalues -- 0.13566 0.14049 0.14876 0.15094 0.16674 Alpha virt. eigenvalues -- 0.17269 0.18232 0.18548 0.20057 0.21255 Alpha virt. eigenvalues -- 0.21361 0.21876 0.22587 0.23038 0.23548 Alpha virt. eigenvalues -- 0.24331 0.24734 0.25380 0.26130 0.26572 Alpha virt. eigenvalues -- 0.27000 0.27226 0.27718 0.28660 0.29242 Alpha virt. eigenvalues -- 0.29450 0.30267 0.30473 0.31323 0.31765 Alpha virt. eigenvalues -- 0.31889 0.32171 0.32520 0.33159 0.34101 Alpha virt. eigenvalues -- 0.34307 0.34867 0.35629 0.36376 0.36894 Alpha virt. eigenvalues -- 0.37850 0.38345 0.39198 0.39410 0.40003 Alpha virt. eigenvalues -- 0.40828 0.41371 0.41940 0.43023 0.43229 Alpha virt. eigenvalues -- 0.43925 0.44706 0.44851 0.45574 0.45976 Alpha virt. eigenvalues -- 0.46369 0.47051 0.47448 0.48513 0.49162 Alpha virt. eigenvalues -- 0.50103 0.50561 0.51017 0.51829 0.52455 Alpha virt. eigenvalues -- 0.53759 0.54521 0.55455 0.56784 0.57685 Alpha virt. eigenvalues -- 0.57939 0.58678 0.60004 0.60789 0.61811 Alpha virt. eigenvalues -- 0.62213 0.62766 0.63523 0.65848 0.66584 Alpha virt. eigenvalues -- 0.67008 0.67640 0.69365 0.69690 0.70502 Alpha virt. eigenvalues -- 0.71059 0.71250 0.71861 0.72367 0.72874 Alpha virt. eigenvalues -- 0.74212 0.74330 0.74673 0.75777 0.76698 Alpha virt. eigenvalues -- 0.77775 0.77915 0.79088 0.79459 0.80960 Alpha virt. eigenvalues -- 0.81625 0.82180 0.84069 0.84691 0.85623 Alpha virt. eigenvalues -- 0.87678 0.88125 0.91259 0.92236 0.92914 Alpha virt. eigenvalues -- 0.94364 0.95512 0.96448 0.98022 0.99631 Alpha virt. eigenvalues -- 1.00929 1.03271 1.04758 1.06564 1.07572 Alpha virt. eigenvalues -- 1.08393 1.09190 1.10872 1.13546 1.14363 Alpha virt. eigenvalues -- 1.15154 1.17527 1.17906 1.20103 1.21750 Alpha virt. eigenvalues -- 1.23604 1.23965 1.24437 1.25238 1.26952 Alpha virt. eigenvalues -- 1.28089 1.29425 1.29951 1.31202 1.31891 Alpha virt. eigenvalues -- 1.34523 1.35478 1.36821 1.37088 1.39475 Alpha virt. eigenvalues -- 1.39832 1.41690 1.43545 1.45307 1.47275 Alpha virt. eigenvalues -- 1.49715 1.51083 1.52463 1.52888 1.55464 Alpha virt. eigenvalues -- 1.58379 1.60331 1.60986 1.63362 1.64601 Alpha virt. eigenvalues -- 1.65631 1.66299 1.66939 1.68588 1.69257 Alpha virt. eigenvalues -- 1.70110 1.71433 1.72660 1.73839 1.76052 Alpha virt. eigenvalues -- 1.77718 1.79111 1.82725 1.87084 1.90164 Alpha virt. eigenvalues -- 1.91390 1.93439 1.94933 1.97584 1.99054 Alpha virt. eigenvalues -- 2.05293 2.06380 2.08362 2.09668 2.14503 Alpha virt. eigenvalues -- 2.15700 2.18344 2.18549 2.20955 2.23523 Alpha virt. eigenvalues -- 2.26868 2.31321 2.34649 2.36256 2.40717 Alpha virt. eigenvalues -- 2.43150 2.47905 2.51415 2.54608 2.56126 Alpha virt. eigenvalues -- 2.62660 2.65931 2.68774 2.72012 2.73933 Alpha virt. eigenvalues -- 2.76772 2.77388 2.79568 2.80868 2.83472 Alpha virt. eigenvalues -- 2.84998 2.86833 2.88734 2.89643 2.92413 Alpha virt. eigenvalues -- 2.93483 2.94127 2.95957 2.97358 2.99095 Alpha virt. eigenvalues -- 2.99530 3.01006 3.03901 3.06021 3.07364 Alpha virt. eigenvalues -- 3.07888 3.09222 3.10625 3.12426 3.12773 Alpha virt. eigenvalues -- 3.14693 3.15277 3.17771 3.19179 3.20616 Alpha virt. eigenvalues -- 3.22501 3.23698 3.24384 3.26676 3.28046 Alpha virt. eigenvalues -- 3.29616 3.30365 3.33138 3.35362 3.36297 Alpha virt. eigenvalues -- 3.38854 3.40107 3.42321 3.43467 3.44622 Alpha virt. eigenvalues -- 3.45007 3.47427 3.47909 3.48937 3.50800 Alpha virt. eigenvalues -- 3.53013 3.54264 3.54436 3.55275 3.56377 Alpha virt. eigenvalues -- 3.58352 3.59426 3.60266 3.62197 3.62993 Alpha virt. eigenvalues -- 3.64971 3.66637 3.68061 3.70461 3.73375 Alpha virt. eigenvalues -- 3.76039 3.78633 3.81757 3.85529 3.87497 Alpha virt. eigenvalues -- 3.89576 3.89926 3.91334 3.94566 3.95994 Alpha virt. eigenvalues -- 3.97832 3.98271 4.00028 4.00819 4.01814 Alpha virt. eigenvalues -- 4.02208 4.05656 4.07260 4.09079 4.10447 Alpha virt. eigenvalues -- 4.11377 4.12177 4.12724 4.14158 4.15902 Alpha virt. eigenvalues -- 4.16861 4.17623 4.18198 4.22610 4.23230 Alpha virt. eigenvalues -- 4.25645 4.26345 4.29438 4.30474 4.32401 Alpha virt. eigenvalues -- 4.34475 4.35627 4.39019 4.41169 4.42159 Alpha virt. eigenvalues -- 4.44395 4.48404 4.50576 4.52414 4.56255 Alpha virt. eigenvalues -- 4.59710 4.61501 4.62202 4.66353 4.67857 Alpha virt. eigenvalues -- 4.69707 4.72682 4.75575 4.76902 4.78153 Alpha virt. eigenvalues -- 4.80963 4.83254 4.85452 4.86834 4.89202 Alpha virt. eigenvalues -- 4.93078 5.00847 5.04121 5.04231 5.07291 Alpha virt. eigenvalues -- 5.08749 5.12633 5.14615 5.17502 5.19857 Alpha virt. eigenvalues -- 5.23202 5.24030 5.25916 5.26818 5.28331 Alpha virt. eigenvalues -- 5.31991 5.32545 5.34484 5.35171 5.36399 Alpha virt. eigenvalues -- 5.41371 5.41949 5.46680 5.47666 5.48795 Alpha virt. eigenvalues -- 5.56762 5.59379 5.60300 5.61325 5.65421 Alpha virt. eigenvalues -- 5.66345 5.69273 5.71552 5.73343 5.74471 Alpha virt. eigenvalues -- 5.80044 5.86245 5.99137 6.14800 6.25692 Alpha virt. eigenvalues -- 6.41478 6.52818 6.57546 6.59261 6.66986 Alpha virt. eigenvalues -- 6.75410 6.79488 6.90228 6.93013 6.97416 Alpha virt. eigenvalues -- 7.14853 7.23386 7.27065 7.44043 7.62773 Alpha virt. eigenvalues -- 23.38158 23.43277 23.62745 23.90550 23.92271 Alpha virt. eigenvalues -- 44.51795 44.64124 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.870619 -0.132052 0.064103 0.002809 -0.005705 0.010532 2 C -0.132052 5.614976 -0.039577 -0.019217 0.010832 0.047132 3 C 0.064103 -0.039577 6.750649 0.357828 0.205328 -0.208221 4 H 0.002809 -0.019217 0.357828 0.442214 -0.007822 -0.129886 5 H -0.005705 0.010832 0.205328 -0.007822 0.387951 0.015733 6 C 0.010532 0.047132 -0.208221 -0.129886 0.015733 6.019607 7 O -0.009903 -0.017726 0.068694 0.022611 -0.009959 -0.266748 8 H -0.048328 0.007554 0.001760 0.021389 -0.003917 -0.023936 9 C 0.006446 -0.000793 0.004194 -0.011684 -0.003255 -0.258092 10 H -0.000714 0.004436 -0.026104 -0.001429 -0.009097 -0.044761 11 H -0.000148 0.004366 -0.009110 -0.006687 0.006147 -0.037202 12 H -0.000069 -0.001354 0.003649 0.000556 -0.000860 -0.039076 13 C -0.028914 -0.347203 -0.208264 -0.004283 -0.014585 -0.009941 14 H -0.008666 -0.012737 -0.002799 -0.003422 -0.002506 -0.000083 15 H 0.000133 -0.040401 -0.007256 -0.010679 0.006562 0.000707 16 H -0.010591 -0.047662 -0.003000 -0.001452 0.000066 -0.000926 17 H -0.001709 0.006029 -0.073618 -0.007141 0.006657 0.358789 7 8 9 10 11 12 1 O -0.009903 -0.048328 0.006446 -0.000714 -0.000148 -0.000069 2 C -0.017726 0.007554 -0.000793 0.004436 0.004366 -0.001354 3 C 0.068694 0.001760 0.004194 -0.026104 -0.009110 0.003649 4 H 0.022611 0.021389 -0.011684 -0.001429 -0.006687 0.000556 5 H -0.009959 -0.003917 -0.003255 -0.009097 0.006147 -0.000860 6 C -0.266748 -0.023936 -0.258092 -0.044761 -0.037202 -0.039076 7 O 8.765897 0.200022 0.045783 -0.008128 -0.002988 -0.009984 8 H 0.200022 0.503919 -0.022994 -0.000415 -0.001089 0.003083 9 C 0.045783 -0.022994 6.432118 0.404777 0.404221 0.409934 10 H -0.008128 -0.000415 0.404777 0.318865 0.021496 0.021424 11 H -0.002988 -0.001089 0.404221 0.021496 0.303661 0.024156 12 H -0.009984 0.003083 0.409934 0.021424 0.024156 0.302473 13 C 0.001069 0.009786 -0.006662 0.000653 0.000249 -0.000056 14 H 0.000084 -0.000407 -0.000212 -0.000023 0.000064 -0.000004 15 H -0.000392 -0.000573 0.000318 0.000040 -0.000002 0.000005 16 H 0.000146 0.000306 -0.000132 0.000025 -0.000004 -0.000004 17 H -0.115170 0.031207 -0.029158 -0.000559 -0.005641 -0.006031 13 14 15 16 17 1 O -0.028914 -0.008666 0.000133 -0.010591 -0.001709 2 C -0.347203 -0.012737 -0.040401 -0.047662 0.006029 3 C -0.208264 -0.002799 -0.007256 -0.003000 -0.073618 4 H -0.004283 -0.003422 -0.010679 -0.001452 -0.007141 5 H -0.014585 -0.002506 0.006562 0.000066 0.006657 6 C -0.009941 -0.000083 0.000707 -0.000926 0.358789 7 O 0.001069 0.000084 -0.000392 0.000146 -0.115170 8 H 0.009786 -0.000407 -0.000573 0.000306 0.031207 9 C -0.006662 -0.000212 0.000318 -0.000132 -0.029158 10 H 0.000653 -0.000023 0.000040 0.000025 -0.000559 11 H 0.000249 0.000064 -0.000002 -0.000004 -0.005641 12 H -0.000056 -0.000004 0.000005 -0.000004 -0.006031 13 C 6.601040 0.375717 0.390265 0.422044 -0.001269 14 H 0.375717 0.335030 0.011153 0.012669 -0.000333 15 H 0.390265 0.011153 0.328808 0.022138 0.000343 16 H 0.422044 0.012669 0.022138 0.327420 0.000263 17 H -0.001269 -0.000333 0.000343 0.000263 0.444795 Mulliken charges: 1 1 O -0.707842 2 C 0.963397 3 C -0.878256 4 H 0.356295 5 H 0.418433 6 C 0.566371 7 O -0.663309 8 H 0.322633 9 C -1.374808 10 H 0.319516 11 H 0.298511 12 H 0.292158 13 C -1.179647 14 H 0.296476 15 H 0.298831 16 H 0.278695 17 H 0.392546 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.707842 2 C 0.963397 3 C -0.103529 6 C 0.958918 7 O -0.340676 9 C -0.464624 13 C -0.305644 Electronic spatial extent (au): = 968.9933 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6279 Y= -4.5367 Z= 0.5371 Tot= 4.8497 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7007 YY= -49.0676 ZZ= -43.5035 XY= -0.9916 XZ= -2.6742 YZ= 0.3323 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7232 YY= -3.6436 ZZ= 1.9204 XY= -0.9916 XZ= -2.6742 YZ= 0.3323 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6780 YYY= -50.2005 ZZZ= 1.0814 XYY= -1.5814 XXY= -28.9778 XXZ= 2.6086 XZZ= -0.7803 YZZ= -17.1992 YYZ= 1.0610 XYZ= -5.3064 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.3014 YYYY= -297.2931 ZZZZ= -87.7530 XXXY= 8.4521 XXXZ= -33.8973 YYYX= 14.1157 YYYZ= -1.2177 ZZZX= -27.8245 ZZZY= 5.7551 XXYY= -222.3928 XXZZ= -161.7233 YYZZ= -65.7494 XXYZ= 2.9189 YYXZ= -18.6282 ZZXY= 4.1886 N-N= 3.172308729081D+02 E-N=-1.445065184830D+03 KE= 3.453254574110D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.079 0.219 86.129 1.458 1.399 73.230 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000020375 -0.000299824 0.000184302 2 6 0.000056148 0.000132404 0.000123847 3 6 -0.000018243 -0.000042768 0.000058479 4 1 0.000032795 -0.000112749 0.000180366 5 1 -0.000027411 0.000051904 0.000165976 6 6 -0.000015728 0.000017101 0.000002900 7 8 0.000141704 -0.000034444 -0.000027328 8 1 -0.000069183 -0.000022133 -0.000024506 9 6 -0.000041851 -0.000000933 -0.000046114 10 1 0.000049276 -0.000044005 0.000014877 11 1 -0.000063396 0.000074034 -0.000003600 12 1 0.000019021 0.000013938 -0.000139447 13 6 -0.000050494 0.000021134 -0.000042521 14 1 0.000133043 0.000008553 -0.000210163 15 1 -0.000045041 0.000127673 -0.000079400 16 1 -0.000006664 0.000043678 -0.000102182 17 1 -0.000073599 0.000066438 -0.000055486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299824 RMS 0.000091426 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 40 Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09987 NET REACTION COORDINATE UP TO THIS POINT = 8.38471 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.432374 1.542510 0.339773 2 6 0 1.392197 0.351327 0.109294 3 6 0 0.091852 -0.346097 -0.216416 4 1 0 0.074578 -0.504669 -1.301201 5 1 0 0.098805 -1.338082 0.240481 6 6 0 -1.144200 0.439487 0.204470 7 8 0 -1.229037 1.666666 -0.505852 8 1 0 -0.410797 2.143499 -0.320364 9 6 0 -2.416185 -0.335160 -0.065805 10 1 0 -2.506940 -0.544353 -1.132558 11 1 0 -2.413451 -1.279977 0.476819 12 1 0 -3.282638 0.244771 0.248926 13 6 0 2.627040 -0.501979 0.144120 14 1 0 2.581724 -1.129799 1.036990 15 1 0 2.652943 -1.171349 -0.715787 16 1 0 3.520063 0.114831 0.179089 17 1 0 -1.068328 0.648375 1.278023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213940 0.000000 3 C 2.381844 1.511087 0.000000 4 H 2.954209 2.111479 1.096450 0.000000 5 H 3.175858 2.131707 1.092171 1.752698 0.000000 6 C 2.806012 2.539713 1.523848 2.154970 2.169357 7 O 2.795283 2.996563 2.424817 2.654560 3.368782 8 H 2.047987 2.578230 2.541957 2.865383 3.563095 9 C 4.301342 3.873718 2.512579 2.785468 2.724855 10 H 4.694779 4.188998 2.762670 2.587325 3.050434 11 H 4.772377 4.156823 2.762110 3.154796 2.524016 12 H 4.891188 4.678133 3.457290 3.772990 3.733584 13 C 2.376014 1.501393 2.565436 2.933261 2.664644 14 H 2.991379 2.114078 2.895630 3.484782 2.615854 15 H 3.157376 2.142144 2.736713 2.726745 2.732375 16 H 2.534271 2.142105 3.481595 3.800843 3.717489 17 H 2.816612 2.740136 2.137368 3.047645 2.526797 6 7 8 9 10 6 C 0.000000 7 O 1.420466 0.000000 8 H 1.927949 0.965035 0.000000 9 C 1.513629 2.368601 3.198458 0.000000 10 H 2.147707 2.629525 3.504001 1.090853 0.000000 11 H 2.154467 3.324332 4.045530 1.089554 1.771998 12 H 2.147745 2.609358 3.489517 1.089090 1.770006 13 C 3.887448 4.471557 4.054966 5.050348 5.290506 14 H 4.127742 4.972171 4.638110 5.179450 5.562750 15 H 4.226105 4.813333 4.531123 5.178586 5.214520 16 H 4.675617 5.042944 4.451584 5.958313 6.203201 17 H 1.096315 2.060329 2.285298 2.142413 3.050099 11 12 13 14 15 11 H 0.000000 12 H 1.769825 0.000000 13 C 5.111019 5.957593 0.000000 14 H 5.028729 6.074638 1.092441 0.000000 15 H 5.206002 6.177960 1.090031 1.754716 0.000000 16 H 6.102517 6.804300 1.085894 1.779206 1.790798 17 H 2.483913 2.474895 4.032963 4.067293 4.597231 16 17 16 H 0.000000 17 H 4.748226 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2297989 1.6115763 1.3093329 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.2298678038 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.432374 1.542510 0.339773 2 C 2 1.9255 1.100 1.392197 0.351327 0.109294 3 C 3 1.9255 1.100 0.091852 -0.346097 -0.216416 4 H 4 1.4430 1.100 0.074578 -0.504669 -1.301201 5 H 5 1.4430 1.100 0.098805 -1.338082 0.240481 6 C 6 1.9255 1.100 -1.144200 0.439487 0.204470 7 O 7 1.7500 1.100 -1.229037 1.666666 -0.505852 8 H 8 1.4430 1.100 -0.410797 2.143499 -0.320364 9 C 9 1.9255 1.100 -2.416185 -0.335160 -0.065805 10 H 10 1.4430 1.100 -2.506940 -0.544353 -1.132558 11 H 11 1.4430 1.100 -2.413451 -1.279977 0.476819 12 H 12 1.4430 1.100 -3.282638 0.244771 0.248926 13 C 13 1.9255 1.100 2.627040 -0.501979 0.144120 14 H 14 1.4430 1.100 2.581724 -1.129799 1.036990 15 H 15 1.4430 1.100 2.652943 -1.171349 -0.715787 16 H 16 1.4430 1.100 3.520063 0.114831 0.179089 17 H 17 1.4430 1.100 -1.068328 0.648375 1.278023 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.54D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000232 -0.001769 0.003039 Rot= 0.999999 -0.001073 0.000911 -0.000036 Ang= -0.16 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5378763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1325. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 1239 692. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1325. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1327 1165. Error on total polarization charges = 0.01169 SCF Done: E(RM062X) = -347.000297166 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10395014D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 9.72D-02 6.53D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 5.74D-03 9.91D-03. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 1.95D-04 1.86D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 2.32D-06 2.09D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 1.57D-08 1.58D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 7.61D-11 1.08D-06. 39 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 3.55D-13 5.63D-08. 1 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 1.44D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 328 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63428 -19.61947 -10.64343 -10.59184 -10.54569 Alpha occ. eigenvalues -- -10.54141 -10.52488 -1.18742 -1.14297 -0.89775 Alpha occ. eigenvalues -- -0.85156 -0.79846 -0.68391 -0.62930 -0.60015 Alpha occ. eigenvalues -- -0.55720 -0.55407 -0.53020 -0.50139 -0.48338 Alpha occ. eigenvalues -- -0.46349 -0.45491 -0.44915 -0.43562 -0.42870 Alpha occ. eigenvalues -- -0.40582 -0.35135 -0.33404 Alpha virt. eigenvalues -- 0.00988 0.01394 0.03078 0.03348 0.04463 Alpha virt. eigenvalues -- 0.05536 0.06014 0.06933 0.08077 0.08466 Alpha virt. eigenvalues -- 0.09251 0.09733 0.11323 0.11865 0.12952 Alpha virt. eigenvalues -- 0.13571 0.14059 0.14877 0.15080 0.16636 Alpha virt. eigenvalues -- 0.17267 0.18266 0.18540 0.20075 0.21251 Alpha virt. eigenvalues -- 0.21344 0.21879 0.22628 0.23011 0.23580 Alpha virt. eigenvalues -- 0.24319 0.24741 0.25393 0.26145 0.26555 Alpha virt. eigenvalues -- 0.27006 0.27212 0.27686 0.28674 0.29261 Alpha virt. eigenvalues -- 0.29436 0.30265 0.30460 0.31293 0.31754 Alpha virt. eigenvalues -- 0.31892 0.32202 0.32537 0.33180 0.34091 Alpha virt. eigenvalues -- 0.34244 0.34812 0.35629 0.36395 0.36944 Alpha virt. eigenvalues -- 0.37884 0.38337 0.39250 0.39396 0.40057 Alpha virt. eigenvalues -- 0.40828 0.41323 0.41922 0.42987 0.43259 Alpha virt. eigenvalues -- 0.43926 0.44667 0.44905 0.45609 0.45955 Alpha virt. eigenvalues -- 0.46463 0.47036 0.47402 0.48466 0.49202 Alpha virt. eigenvalues -- 0.50117 0.50585 0.50992 0.51854 0.52449 Alpha virt. eigenvalues -- 0.53779 0.54514 0.55501 0.56734 0.57655 Alpha virt. eigenvalues -- 0.57925 0.58786 0.59982 0.60907 0.61817 Alpha virt. eigenvalues -- 0.62249 0.62788 0.63375 0.65781 0.66675 Alpha virt. eigenvalues -- 0.67141 0.67642 0.69349 0.69630 0.70537 Alpha virt. eigenvalues -- 0.71094 0.71237 0.71788 0.72320 0.72879 Alpha virt. eigenvalues -- 0.74184 0.74344 0.74588 0.75873 0.76748 Alpha virt. eigenvalues -- 0.77797 0.77935 0.79038 0.79532 0.80962 Alpha virt. eigenvalues -- 0.81614 0.82150 0.84116 0.84639 0.85588 Alpha virt. eigenvalues -- 0.87671 0.88040 0.91205 0.92282 0.92944 Alpha virt. eigenvalues -- 0.94427 0.95445 0.96628 0.98041 0.99609 Alpha virt. eigenvalues -- 1.01001 1.03112 1.04828 1.06436 1.07667 Alpha virt. eigenvalues -- 1.08358 1.09149 1.10851 1.13512 1.14388 Alpha virt. eigenvalues -- 1.15225 1.17473 1.17834 1.20102 1.21806 Alpha virt. eigenvalues -- 1.23605 1.23822 1.24436 1.25349 1.27040 Alpha virt. eigenvalues -- 1.28192 1.29393 1.29978 1.31203 1.31909 Alpha virt. eigenvalues -- 1.34444 1.35354 1.36689 1.37126 1.39439 Alpha virt. eigenvalues -- 1.39756 1.41671 1.43511 1.45288 1.47275 Alpha virt. eigenvalues -- 1.49867 1.51140 1.52373 1.52774 1.55495 Alpha virt. eigenvalues -- 1.58491 1.60358 1.61112 1.63361 1.64609 Alpha virt. eigenvalues -- 1.65722 1.66369 1.66928 1.68565 1.69233 Alpha virt. eigenvalues -- 1.70090 1.71444 1.72694 1.73801 1.76041 Alpha virt. eigenvalues -- 1.77749 1.79126 1.82560 1.87045 1.90244 Alpha virt. eigenvalues -- 1.91359 1.93443 1.94954 1.97576 1.99034 Alpha virt. eigenvalues -- 2.05237 2.06493 2.08267 2.09612 2.14572 Alpha virt. eigenvalues -- 2.15587 2.18290 2.18690 2.20952 2.23507 Alpha virt. eigenvalues -- 2.26800 2.31323 2.34564 2.36251 2.40766 Alpha virt. eigenvalues -- 2.43139 2.47929 2.51455 2.54507 2.56111 Alpha virt. eigenvalues -- 2.62643 2.65881 2.68876 2.71945 2.73966 Alpha virt. eigenvalues -- 2.76843 2.77486 2.79508 2.81126 2.83516 Alpha virt. eigenvalues -- 2.84972 2.86820 2.88726 2.89659 2.92315 Alpha virt. eigenvalues -- 2.93506 2.94084 2.95830 2.97417 2.99230 Alpha virt. eigenvalues -- 2.99523 3.00879 3.03846 3.05862 3.07408 Alpha virt. eigenvalues -- 3.07772 3.09280 3.10737 3.12407 3.12807 Alpha virt. eigenvalues -- 3.14747 3.15265 3.17723 3.19130 3.20573 Alpha virt. eigenvalues -- 3.22501 3.23778 3.24176 3.26517 3.28041 Alpha virt. eigenvalues -- 3.29754 3.30374 3.33206 3.35295 3.36389 Alpha virt. eigenvalues -- 3.38785 3.40139 3.42397 3.43456 3.44636 Alpha virt. eigenvalues -- 3.45045 3.47420 3.47972 3.48991 3.50690 Alpha virt. eigenvalues -- 3.52965 3.54205 3.54442 3.55312 3.56391 Alpha virt. eigenvalues -- 3.58363 3.59477 3.60350 3.62167 3.62885 Alpha virt. eigenvalues -- 3.64823 3.66651 3.68019 3.70616 3.73396 Alpha virt. eigenvalues -- 3.75994 3.78666 3.81665 3.85576 3.87643 Alpha virt. eigenvalues -- 3.89499 3.90010 3.91316 3.94526 3.95943 Alpha virt. eigenvalues -- 3.97849 3.98254 4.00211 4.00749 4.01774 Alpha virt. eigenvalues -- 4.02228 4.05689 4.07323 4.09001 4.10416 Alpha virt. eigenvalues -- 4.11364 4.12254 4.12763 4.14315 4.15849 Alpha virt. eigenvalues -- 4.16943 4.17603 4.18388 4.22676 4.23247 Alpha virt. eigenvalues -- 4.25658 4.26295 4.29468 4.30390 4.32374 Alpha virt. eigenvalues -- 4.34534 4.35698 4.39096 4.41110 4.42217 Alpha virt. eigenvalues -- 4.44421 4.48385 4.50630 4.52443 4.56081 Alpha virt. eigenvalues -- 4.59676 4.61552 4.62084 4.66238 4.67715 Alpha virt. eigenvalues -- 4.69743 4.72757 4.75557 4.76855 4.78158 Alpha virt. eigenvalues -- 4.81039 4.83212 4.85498 4.86841 4.89273 Alpha virt. eigenvalues -- 4.93144 5.00738 5.04104 5.04248 5.07406 Alpha virt. eigenvalues -- 5.08790 5.12630 5.14690 5.17522 5.19843 Alpha virt. eigenvalues -- 5.23172 5.23952 5.25880 5.26818 5.28409 Alpha virt. eigenvalues -- 5.32003 5.32562 5.34445 5.35090 5.36328 Alpha virt. eigenvalues -- 5.41363 5.41992 5.46780 5.47611 5.48753 Alpha virt. eigenvalues -- 5.56780 5.59411 5.60380 5.61324 5.65402 Alpha virt. eigenvalues -- 5.66367 5.69356 5.71480 5.73385 5.74530 Alpha virt. eigenvalues -- 5.79985 5.86234 5.99099 6.14715 6.25977 Alpha virt. eigenvalues -- 6.41425 6.52838 6.57691 6.59307 6.67073 Alpha virt. eigenvalues -- 6.75454 6.79188 6.90298 6.92896 6.97413 Alpha virt. eigenvalues -- 7.14863 7.23401 7.27007 7.44011 7.62723 Alpha virt. eigenvalues -- 23.38258 23.43214 23.62936 23.90587 23.92276 Alpha virt. eigenvalues -- 44.51777 44.64169 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.870315 -0.137487 0.068875 0.002406 -0.005519 0.008938 2 C -0.137487 5.625046 -0.048166 -0.019121 0.010302 0.045410 3 C 0.068875 -0.048166 6.757878 0.359445 0.197035 -0.200596 4 H 0.002406 -0.019121 0.359445 0.440928 -0.008871 -0.127297 5 H -0.005519 0.010302 0.197035 -0.008871 0.395267 0.013743 6 C 0.008938 0.045410 -0.200596 -0.127297 0.013743 6.015291 7 O -0.009783 -0.018467 0.072707 0.021886 -0.010076 -0.269477 8 H -0.045838 0.006934 0.001011 0.021079 -0.003959 -0.022482 9 C 0.006658 -0.000887 0.004055 -0.012564 -0.002720 -0.260115 10 H -0.000715 0.004479 -0.026294 -0.001465 -0.008985 -0.045112 11 H -0.000181 0.004539 -0.008889 -0.006539 0.006135 -0.037456 12 H -0.000070 -0.001350 0.003307 0.000511 -0.000903 -0.038596 13 C -0.028802 -0.343031 -0.211878 -0.003975 -0.012885 -0.008810 14 H -0.008924 -0.013157 -0.002161 -0.003440 -0.003051 0.000002 15 H 0.000199 -0.040718 -0.006817 -0.011023 0.007077 0.000748 16 H -0.010820 -0.046748 -0.002972 -0.001293 -0.000157 -0.000872 17 H -0.002247 0.007574 -0.073395 -0.006884 0.006162 0.358482 7 8 9 10 11 12 1 O -0.009783 -0.045838 0.006658 -0.000715 -0.000181 -0.000070 2 C -0.018467 0.006934 -0.000887 0.004479 0.004539 -0.001350 3 C 0.072707 0.001011 0.004055 -0.026294 -0.008889 0.003307 4 H 0.021886 0.021079 -0.012564 -0.001465 -0.006539 0.000511 5 H -0.010076 -0.003959 -0.002720 -0.008985 0.006135 -0.000903 6 C -0.269477 -0.022482 -0.260115 -0.045112 -0.037456 -0.038596 7 O 8.765923 0.201093 0.046013 -0.008152 -0.002999 -0.009883 8 H 0.201093 0.502086 -0.022907 -0.000414 -0.001087 0.003039 9 C 0.046013 -0.022907 6.434929 0.404975 0.403814 0.409839 10 H -0.008152 -0.000414 0.404975 0.318905 0.021557 0.021418 11 H -0.002999 -0.001087 0.403814 0.021557 0.303649 0.024132 12 H -0.009883 0.003039 0.409839 0.021418 0.024132 0.302609 13 C 0.001210 0.009364 -0.006714 0.000630 0.000286 -0.000055 14 H 0.000092 -0.000405 -0.000194 -0.000022 0.000058 -0.000004 15 H -0.000406 -0.000574 0.000311 0.000042 -0.000004 0.000005 16 H 0.000148 0.000294 -0.000133 0.000026 -0.000004 -0.000004 17 H -0.115924 0.031730 -0.029415 -0.000433 -0.005620 -0.006041 13 14 15 16 17 1 O -0.028802 -0.008924 0.000199 -0.010820 -0.002247 2 C -0.343031 -0.013157 -0.040718 -0.046748 0.007574 3 C -0.211878 -0.002161 -0.006817 -0.002972 -0.073395 4 H -0.003975 -0.003440 -0.011023 -0.001293 -0.006884 5 H -0.012885 -0.003051 0.007077 -0.000157 0.006162 6 C -0.008810 0.000002 0.000748 -0.000872 0.358482 7 O 0.001210 0.000092 -0.000406 0.000148 -0.115924 8 H 0.009364 -0.000405 -0.000574 0.000294 0.031730 9 C -0.006714 -0.000194 0.000311 -0.000133 -0.029415 10 H 0.000630 -0.000022 0.000042 0.000026 -0.000433 11 H 0.000286 0.000058 -0.000004 -0.000004 -0.005620 12 H -0.000055 -0.000004 0.000005 -0.000004 -0.006041 13 C 6.597727 0.375729 0.390113 0.421996 -0.001160 14 H 0.375729 0.334707 0.010983 0.012689 -0.000336 15 H 0.390113 0.010983 0.329934 0.022033 0.000336 16 H 0.421996 0.012689 0.022033 0.327536 0.000236 17 H -0.001160 -0.000336 0.000336 0.000236 0.443344 Mulliken charges: 1 1 O -0.707005 2 C 0.964848 3 C -0.883147 4 H 0.356217 5 H 0.421406 6 C 0.568199 7 O -0.663903 8 H 0.321035 9 C -1.374946 10 H 0.319560 11 H 0.298609 12 H 0.292046 13 C -1.179746 14 H 0.297433 15 H 0.297761 16 H 0.278044 17 H 0.393590 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.707005 2 C 0.964848 3 C -0.105524 6 C 0.961789 7 O -0.342869 9 C -0.464731 13 C -0.306508 APT charges: 1 1 O -0.552432 2 C 1.006083 3 C -0.939071 4 H 0.422742 5 H 0.448453 6 C 0.530580 7 O -0.936615 8 H 0.594421 9 C -2.264261 10 H 0.443767 11 H 0.383078 12 H 0.751296 13 C -2.061820 14 H 0.421091 15 H 0.389263 16 H 0.782602 17 H 0.580825 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.552432 2 C 1.006083 3 C -0.067877 6 C 1.111404 7 O -0.342194 9 C -0.686120 13 C -0.468864 Electronic spatial extent (au): = 968.8795 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6196 Y= -4.5206 Z= 0.5240 Tot= 4.8305 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.6470 YY= -48.9988 ZZ= -43.5709 XY= -1.0002 XZ= -2.7552 YZ= 0.2894 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7586 YY= -3.5933 ZZ= 1.8347 XY= -1.0002 XZ= -2.7552 YZ= 0.2894 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6686 YYY= -49.9007 ZZZ= 0.7968 XYY= -1.5961 XXY= -28.8029 XXZ= 2.4234 XZZ= -0.7955 YZZ= -17.2848 YYZ= 0.9102 XYZ= -5.4579 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.4009 YYYY= -296.1987 ZZZZ= -88.3585 XXXY= 8.5041 XXXZ= -34.5920 YYYX= 14.1705 YYYZ= -1.8596 ZZZX= -28.4941 ZZZY= 5.3250 XXYY= -221.9832 XXZZ= -161.9675 YYZZ= -65.7922 XXYZ= 2.5326 YYXZ= -19.0158 ZZXY= 4.1578 N-N= 3.172298678038D+02 E-N=-1.445065128164D+03 KE= 3.453254425085D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.054 0.219 86.104 1.433 1.531 73.269 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000014992 -0.000273677 0.000161824 2 6 0.000054262 0.000115000 0.000107867 3 6 -0.000019400 -0.000045945 0.000048342 4 1 0.000028240 -0.000104561 0.000173374 5 1 -0.000026171 0.000055944 0.000148496 6 6 -0.000013150 0.000015272 0.000002105 7 8 0.000127941 -0.000035596 -0.000020038 8 1 -0.000058503 -0.000020161 -0.000022913 9 6 -0.000040045 -0.000002283 -0.000041756 10 1 0.000045549 -0.000039895 0.000018798 11 1 -0.000057773 0.000070203 -0.000005712 12 1 0.000023994 0.000009263 -0.000128270 13 6 -0.000053249 0.000011718 -0.000038375 14 1 0.000118431 0.000014735 -0.000203002 15 1 -0.000043745 0.000129165 -0.000062301 16 1 -0.000006656 0.000042293 -0.000086712 17 1 -0.000064732 0.000058526 -0.000051726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273677 RMS 0.000083924 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 40 Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09986 NET REACTION COORDINATE UP TO THIS POINT = 8.48458 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.428876 1.538166 0.361955 2 6 0 1.391104 0.349537 0.118868 3 6 0 0.091290 -0.349034 -0.206001 4 1 0 0.077959 -0.517570 -1.289222 5 1 0 0.096598 -1.337189 0.259390 6 6 0 -1.145724 0.440253 0.203963 7 8 0 -1.224702 1.663709 -0.513570 8 1 0 -0.410107 2.143538 -0.320572 9 6 0 -2.417272 -0.333958 -0.069616 10 1 0 -2.501769 -0.549423 -1.135608 11 1 0 -2.419396 -1.275548 0.478540 12 1 0 -3.284749 0.249102 0.236211 13 6 0 2.629071 -0.499833 0.136104 14 1 0 2.594206 -1.135207 1.023955 15 1 0 2.650185 -1.161635 -0.729654 16 1 0 3.520061 0.120063 0.168622 17 1 0 -1.075632 0.655030 1.276636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213820 0.000000 3 C 2.381856 1.510979 0.000000 4 H 2.962670 2.111621 1.096335 0.000000 5 H 3.170671 2.130854 1.092277 1.752234 0.000000 6 C 2.803380 2.539876 1.523563 2.155093 2.169271 7 O 2.797102 2.994907 2.424369 2.656415 3.368782 8 H 2.052846 2.579905 2.545081 2.873671 3.564908 9 C 4.299297 3.873812 2.512311 2.783403 2.726584 10 H 4.695817 4.187636 2.761933 2.584494 3.052557 11 H 4.768624 4.158145 2.762348 3.152188 2.526272 12 H 4.888329 4.678404 3.457015 3.771278 3.735019 13 C 2.375904 1.501429 2.565173 2.922335 2.670166 14 H 2.990512 2.114498 2.897491 3.473293 2.619809 15 H 3.157869 2.142175 2.735412 2.710034 2.744054 16 H 2.534058 2.141866 3.480929 3.792091 3.721817 17 H 2.808760 2.741996 2.137303 3.047850 2.525441 6 7 8 9 10 6 C 0.000000 7 O 1.420541 0.000000 8 H 1.928069 0.964909 0.000000 9 C 1.513632 2.368542 3.198386 0.000000 10 H 2.147735 2.629788 3.505905 1.090827 0.000000 11 H 2.154438 3.324275 4.045487 1.089527 1.771867 12 H 2.147792 2.609038 3.487472 1.089039 1.769911 13 C 3.890687 4.467053 4.053711 5.053258 5.286325 14 H 4.140234 4.978150 4.645839 5.191609 5.565592 15 H 4.224525 4.800418 4.522931 5.176854 5.204059 16 H 4.676892 5.035971 4.447469 5.959431 6.197714 17 H 1.096207 2.060216 2.282466 2.142542 3.050162 11 12 13 14 15 11 H 0.000000 12 H 1.769779 0.000000 13 C 5.119181 5.961896 0.000000 14 H 5.045134 6.090892 1.092335 0.000000 15 H 5.212807 6.176287 1.089938 1.754702 0.000000 16 H 6.109085 6.806369 1.085906 1.778906 1.790625 17 H 2.483905 2.475370 4.044669 4.091028 4.605126 16 17 16 H 0.000000 17 H 4.757550 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2342765 1.6102550 1.3101927 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.2387173172 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.428876 1.538166 0.361955 2 C 2 1.9255 1.100 1.391104 0.349537 0.118868 3 C 3 1.9255 1.100 0.091290 -0.349034 -0.206001 4 H 4 1.4430 1.100 0.077959 -0.517570 -1.289222 5 H 5 1.4430 1.100 0.096598 -1.337189 0.259390 6 C 6 1.9255 1.100 -1.145724 0.440253 0.203963 7 O 7 1.7500 1.100 -1.224702 1.663709 -0.513570 8 H 8 1.4430 1.100 -0.410107 2.143538 -0.320572 9 C 9 1.9255 1.100 -2.417272 -0.333958 -0.069616 10 H 10 1.4430 1.100 -2.501769 -0.549423 -1.135608 11 H 11 1.4430 1.100 -2.419396 -1.275548 0.478540 12 H 12 1.4430 1.100 -3.284749 0.249102 0.236211 13 C 13 1.9255 1.100 2.629071 -0.499833 0.136104 14 H 14 1.4430 1.100 2.594206 -1.135207 1.023955 15 H 15 1.4430 1.100 2.650185 -1.161635 -0.729654 16 H 16 1.4430 1.100 3.520061 0.120063 0.168622 17 H 17 1.4430 1.100 -1.075632 0.655030 1.276636 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.52D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000140 -0.001858 0.002989 Rot= 0.999999 -0.001060 0.000895 -0.000040 Ang= -0.16 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5330667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1333. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1159 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1333. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1314 863. Error on total polarization charges = 0.01168 SCF Done: E(RM062X) = -347.000341652 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10720856D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63420 -19.61958 -10.64332 -10.59173 -10.54564 Alpha occ. eigenvalues -- -10.54132 -10.52486 -1.18738 -1.14304 -0.89775 Alpha occ. eigenvalues -- -0.85158 -0.79842 -0.68393 -0.62915 -0.60023 Alpha occ. eigenvalues -- -0.55720 -0.55408 -0.53037 -0.50127 -0.48318 Alpha occ. eigenvalues -- -0.46359 -0.45483 -0.44919 -0.43551 -0.42882 Alpha occ. eigenvalues -- -0.40563 -0.35147 -0.33407 Alpha virt. eigenvalues -- 0.01001 0.01388 0.03075 0.03344 0.04474 Alpha virt. eigenvalues -- 0.05528 0.06022 0.06933 0.08072 0.08489 Alpha virt. eigenvalues -- 0.09253 0.09718 0.11340 0.11864 0.12937 Alpha virt. eigenvalues -- 0.13575 0.14070 0.14882 0.15068 0.16598 Alpha virt. eigenvalues -- 0.17262 0.18291 0.18543 0.20089 0.21245 Alpha virt. eigenvalues -- 0.21333 0.21886 0.22668 0.22989 0.23610 Alpha virt. eigenvalues -- 0.24310 0.24749 0.25407 0.26161 0.26537 Alpha virt. eigenvalues -- 0.27011 0.27196 0.27659 0.28688 0.29277 Alpha virt. eigenvalues -- 0.29429 0.30262 0.30449 0.31261 0.31742 Alpha virt. eigenvalues -- 0.31891 0.32233 0.32555 0.33199 0.34081 Alpha virt. eigenvalues -- 0.34183 0.34762 0.35624 0.36417 0.36992 Alpha virt. eigenvalues -- 0.37924 0.38331 0.39295 0.39393 0.40111 Alpha virt. eigenvalues -- 0.40834 0.41273 0.41897 0.42944 0.43290 Alpha virt. eigenvalues -- 0.43928 0.44629 0.44936 0.45645 0.45929 Alpha virt. eigenvalues -- 0.46583 0.47024 0.47363 0.48427 0.49242 Alpha virt. eigenvalues -- 0.50136 0.50615 0.50969 0.51874 0.52445 Alpha virt. eigenvalues -- 0.53806 0.54508 0.55547 0.56672 0.57622 Alpha virt. eigenvalues -- 0.57931 0.58898 0.59960 0.61018 0.61827 Alpha virt. eigenvalues -- 0.62276 0.62813 0.63250 0.65717 0.66748 Alpha virt. eigenvalues -- 0.67269 0.67657 0.69321 0.69586 0.70566 Alpha virt. eigenvalues -- 0.71101 0.71235 0.71708 0.72284 0.72900 Alpha virt. eigenvalues -- 0.74155 0.74318 0.74552 0.75977 0.76806 Alpha virt. eigenvalues -- 0.77809 0.77951 0.78974 0.79613 0.80964 Alpha virt. eigenvalues -- 0.81603 0.82101 0.84157 0.84588 0.85581 Alpha virt. eigenvalues -- 0.87655 0.87970 0.91143 0.92321 0.92952 Alpha virt. eigenvalues -- 0.94496 0.95398 0.96813 0.98065 0.99608 Alpha virt. eigenvalues -- 1.01077 1.02948 1.04890 1.06322 1.07759 Alpha virt. eigenvalues -- 1.08339 1.09104 1.10836 1.13493 1.14411 Alpha virt. eigenvalues -- 1.15297 1.17411 1.17768 1.20107 1.21866 Alpha virt. eigenvalues -- 1.23547 1.23743 1.24441 1.25470 1.27134 Alpha virt. eigenvalues -- 1.28291 1.29381 1.29997 1.31215 1.31938 Alpha virt. eigenvalues -- 1.34354 1.35232 1.36566 1.37167 1.39401 Alpha virt. eigenvalues -- 1.39684 1.41647 1.43486 1.45267 1.47280 Alpha virt. eigenvalues -- 1.50012 1.51197 1.52266 1.52689 1.55532 Alpha virt. eigenvalues -- 1.58600 1.60373 1.61252 1.63357 1.64633 Alpha virt. eigenvalues -- 1.65821 1.66459 1.66919 1.68540 1.69206 Alpha virt. eigenvalues -- 1.70071 1.71453 1.72738 1.73772 1.76038 Alpha virt. eigenvalues -- 1.77784 1.79137 1.82395 1.87010 1.90319 Alpha virt. eigenvalues -- 1.91331 1.93452 1.94975 1.97564 1.99015 Alpha virt. eigenvalues -- 2.05175 2.06602 2.08169 2.09573 2.14615 Alpha virt. eigenvalues -- 2.15512 2.18218 2.18845 2.20949 2.23494 Alpha virt. eigenvalues -- 2.26733 2.31332 2.34467 2.36237 2.40816 Alpha virt. eigenvalues -- 2.43125 2.47949 2.51487 2.54419 2.56139 Alpha virt. eigenvalues -- 2.62616 2.65830 2.69007 2.71867 2.74005 Alpha virt. eigenvalues -- 2.76894 2.77588 2.79446 2.81422 2.83547 Alpha virt. eigenvalues -- 2.84968 2.86792 2.88726 2.89678 2.92216 Alpha virt. eigenvalues -- 2.93517 2.94034 2.95705 2.97497 2.99343 Alpha virt. eigenvalues -- 2.99544 3.00781 3.03797 3.05712 3.07453 Alpha virt. eigenvalues -- 3.07655 3.09343 3.10852 3.12391 3.12839 Alpha virt. eigenvalues -- 3.14793 3.15270 3.17673 3.19091 3.20538 Alpha virt. eigenvalues -- 3.22503 3.23848 3.23993 3.26367 3.28042 Alpha virt. eigenvalues -- 3.29891 3.30380 3.33297 3.35219 3.36481 Alpha virt. eigenvalues -- 3.38713 3.40176 3.42479 3.43424 3.44657 Alpha virt. eigenvalues -- 3.45092 3.47391 3.48058 3.49045 3.50596 Alpha virt. eigenvalues -- 3.52917 3.54144 3.54452 3.55342 3.56420 Alpha virt. eigenvalues -- 3.58370 3.59535 3.60460 3.62157 3.62778 Alpha virt. eigenvalues -- 3.64695 3.66658 3.67995 3.70791 3.73420 Alpha virt. eigenvalues -- 3.75959 3.78713 3.81583 3.85626 3.87798 Alpha virt. eigenvalues -- 3.89410 3.90123 3.91308 3.94491 3.95899 Alpha virt. eigenvalues -- 3.97851 3.98218 4.00403 4.00725 4.01742 Alpha virt. eigenvalues -- 4.02275 4.05731 4.07384 4.08938 4.10395 Alpha virt. eigenvalues -- 4.11348 4.12316 4.12800 4.14487 4.15799 Alpha virt. eigenvalues -- 4.17031 4.17589 4.18589 4.22724 4.23293 Alpha virt. eigenvalues -- 4.25681 4.26245 4.29505 4.30307 4.32300 Alpha virt. eigenvalues -- 4.34650 4.35793 4.39174 4.41051 4.42308 Alpha virt. eigenvalues -- 4.44449 4.48379 4.50697 4.52476 4.55918 Alpha virt. eigenvalues -- 4.59628 4.61590 4.61991 4.66118 4.67606 Alpha virt. eigenvalues -- 4.69794 4.72826 4.75544 4.76820 4.78168 Alpha virt. eigenvalues -- 4.81123 4.83178 4.85561 4.86871 4.89342 Alpha virt. eigenvalues -- 4.93229 5.00651 5.04070 5.04294 5.07529 Alpha virt. eigenvalues -- 5.08843 5.12637 5.14775 5.17548 5.19851 Alpha virt. eigenvalues -- 5.23157 5.23892 5.25835 5.26826 5.28523 Alpha virt. eigenvalues -- 5.32015 5.32592 5.34415 5.35016 5.36271 Alpha virt. eigenvalues -- 5.41367 5.42055 5.46889 5.47574 5.48740 Alpha virt. eigenvalues -- 5.56803 5.59438 5.60492 5.61340 5.65404 Alpha virt. eigenvalues -- 5.66398 5.69439 5.71409 5.73429 5.74608 Alpha virt. eigenvalues -- 5.79933 5.86229 5.99069 6.14642 6.26268 Alpha virt. eigenvalues -- 6.41387 6.52867 6.57835 6.59378 6.67176 Alpha virt. eigenvalues -- 6.75496 6.78894 6.90360 6.92768 6.97413 Alpha virt. eigenvalues -- 7.14883 7.23429 7.26951 7.43986 7.62681 Alpha virt. eigenvalues -- 23.38373 23.43170 23.63167 23.90650 23.92308 Alpha virt. eigenvalues -- 44.51765 44.64219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.870018 -0.142900 0.073324 0.001998 -0.005336 0.007396 2 C -0.142900 5.635703 -0.056573 -0.019075 0.009713 0.044165 3 C 0.073324 -0.056573 6.766492 0.360887 0.188731 -0.193757 4 H 0.001998 -0.019075 0.360887 0.439910 -0.010041 -0.124784 5 H -0.005336 0.009713 0.188731 -0.010041 0.402776 0.011936 6 C 0.007396 0.044165 -0.193757 -0.124784 0.011936 6.010820 7 O -0.009661 -0.019187 0.076609 0.021155 -0.010176 -0.272010 8 H -0.043385 0.006350 0.000211 0.020774 -0.004006 -0.021073 9 C 0.006854 -0.001036 0.003949 -0.013586 -0.002226 -0.261821 10 H -0.000711 0.004511 -0.026479 -0.001497 -0.008859 -0.045514 11 H -0.000215 0.004718 -0.008684 -0.006395 0.006096 -0.037663 12 H -0.000070 -0.001346 0.002958 0.000465 -0.000947 -0.038130 13 C -0.028346 -0.339821 -0.215730 -0.003607 -0.011201 -0.007730 14 H -0.009181 -0.013617 -0.001502 -0.003462 -0.003589 0.000075 15 H 0.000214 -0.040907 -0.006326 -0.011360 0.007528 0.000813 16 H -0.011094 -0.045750 -0.002933 -0.001125 -0.000385 -0.000823 17 H -0.002776 0.009060 -0.073099 -0.006619 0.005641 0.358185 7 8 9 10 11 12 1 O -0.009661 -0.043385 0.006854 -0.000711 -0.000215 -0.000070 2 C -0.019187 0.006350 -0.001036 0.004511 0.004718 -0.001346 3 C 0.076609 0.000211 0.003949 -0.026479 -0.008684 0.002958 4 H 0.021155 0.020774 -0.013586 -0.001497 -0.006395 0.000465 5 H -0.010176 -0.004006 -0.002226 -0.008859 0.006096 -0.000947 6 C -0.272010 -0.021073 -0.261821 -0.045514 -0.037663 -0.038130 7 O 8.765879 0.202173 0.046143 -0.008167 -0.003004 -0.009779 8 H 0.202173 0.500292 -0.022792 -0.000413 -0.001085 0.002991 9 C 0.046143 -0.022792 6.437609 0.405239 0.403380 0.409753 10 H -0.008167 -0.000413 0.405239 0.318951 0.021606 0.021415 11 H -0.003004 -0.001085 0.403380 0.021606 0.303671 0.024100 12 H -0.009779 0.002991 0.409753 0.021415 0.024100 0.302723 13 C 0.001352 0.008958 -0.006753 0.000606 0.000322 -0.000053 14 H 0.000099 -0.000402 -0.000176 -0.000020 0.000052 -0.000003 15 H -0.000419 -0.000578 0.000304 0.000044 -0.000006 0.000004 16 H 0.000150 0.000284 -0.000134 0.000027 -0.000005 -0.000004 17 H -0.116709 0.032235 -0.029709 -0.000311 -0.005598 -0.006035 13 14 15 16 17 1 O -0.028346 -0.009181 0.000214 -0.011094 -0.002776 2 C -0.339821 -0.013617 -0.040907 -0.045750 0.009060 3 C -0.215730 -0.001502 -0.006326 -0.002933 -0.073099 4 H -0.003607 -0.003462 -0.011360 -0.001125 -0.006619 5 H -0.011201 -0.003589 0.007528 -0.000385 0.005641 6 C -0.007730 0.000075 0.000813 -0.000823 0.358185 7 O 0.001352 0.000099 -0.000419 0.000150 -0.116709 8 H 0.008958 -0.000402 -0.000578 0.000284 0.032235 9 C -0.006753 -0.000176 0.000304 -0.000134 -0.029709 10 H 0.000606 -0.000020 0.000044 0.000027 -0.000311 11 H 0.000322 0.000052 -0.000006 -0.000005 -0.005598 12 H -0.000053 -0.000003 0.000004 -0.000004 -0.006035 13 C 6.595220 0.375764 0.389948 0.421837 -0.001058 14 H 0.375764 0.334353 0.010816 0.012788 -0.000336 15 H 0.389948 0.010816 0.331053 0.021868 0.000328 16 H 0.421837 0.012788 0.021868 0.327650 0.000209 17 H -0.001058 -0.000336 0.000328 0.000209 0.442011 Mulliken charges: 1 1 O -0.706128 2 C 0.965992 3 C -0.888080 4 H 0.356361 5 H 0.424346 6 C 0.569913 7 O -0.664447 8 H 0.319466 9 C -1.374997 10 H 0.319572 11 H 0.298710 12 H 0.291959 13 C -1.179707 14 H 0.298343 15 H 0.296675 16 H 0.277439 17 H 0.394583 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.706128 2 C 0.965992 3 C -0.107373 6 C 0.964496 7 O -0.344981 9 C -0.464756 13 C -0.307250 Electronic spatial extent (au): = 968.6793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6104 Y= -4.5037 Z= 0.5110 Tot= 4.8102 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.5930 YY= -48.9269 ZZ= -43.6397 XY= -1.0090 XZ= -2.8343 YZ= 0.2469 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7936 YY= -3.5404 ZZ= 1.7469 XY= -1.0090 XZ= -2.8343 YZ= 0.2469 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6478 YYY= -49.5876 ZZZ= 0.5141 XYY= -1.6139 XXY= -28.6227 XXZ= 2.2404 XZZ= -0.8157 YZZ= -17.3706 YYZ= 0.7621 XYZ= -5.6042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.3944 YYYY= -295.0361 ZZZZ= -89.0133 XXXY= 8.5246 XXXZ= -35.2493 YYYX= 14.1923 YYYZ= -2.4893 ZZZX= -29.1499 ZZZY= 4.9014 XXYY= -221.5344 XXZZ= -162.2016 YYZZ= -65.8379 XXYZ= 2.1525 YYXZ= -19.3848 ZZXY= 4.1162 N-N= 3.172387173172D+02 E-N=-1.445085615053D+03 KE= 3.453265869816D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.024 0.222 86.070 1.406 1.661 73.304 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000018269 -0.000152857 0.000151672 2 6 0.000023543 0.000050524 0.000089394 3 6 -0.000012252 -0.000033654 0.000062275 4 1 0.000023983 -0.000098642 0.000128721 5 1 -0.000019740 0.000031293 0.000142719 6 6 -0.000010310 0.000010712 -0.000001496 7 8 0.000081590 -0.000027387 -0.000030149 8 1 -0.000026644 -0.000012944 -0.000016254 9 6 -0.000023576 0.000002396 -0.000034379 10 1 0.000041351 -0.000038094 -0.000001008 11 1 -0.000050205 0.000050420 0.000003795 12 1 0.000003847 0.000019756 -0.000108618 13 6 -0.000019237 0.000016001 -0.000043823 14 1 0.000099636 -0.000012147 -0.000148853 15 1 -0.000029384 0.000101276 -0.000084726 16 1 -0.000005741 0.000041660 -0.000078740 17 1 -0.000058591 0.000051687 -0.000030531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152857 RMS 0.000064401 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 40 Point Number: 86 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09986 NET REACTION COORDINATE UP TO THIS POINT = 8.58443 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.425414 1.533999 0.383412 2 6 0 1.390005 0.347819 0.128241 3 6 0 0.090699 -0.352022 -0.195444 4 1 0 0.081152 -0.530715 -1.277072 5 1 0 0.094462 -1.336257 0.278630 6 6 0 -1.147268 0.440965 0.203620 7 8 0 -1.220387 1.660741 -0.521023 8 1 0 -0.409185 2.143305 -0.320966 9 6 0 -2.418367 -0.332799 -0.073366 10 1 0 -2.496490 -0.554553 -1.138603 11 1 0 -2.425432 -1.271148 0.480342 12 1 0 -3.286894 0.253416 0.223443 13 6 0 2.631112 -0.497549 0.128049 14 1 0 2.606437 -1.140873 1.010580 15 1 0 2.647753 -1.151389 -0.743878 16 1 0 3.519981 0.125523 0.158601 17 1 0 -1.082993 0.661537 1.275434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213832 0.000000 3 C 2.381935 1.510876 0.000000 4 H 2.971076 2.111830 1.096330 0.000000 5 H 3.165561 2.130061 1.092465 1.751937 0.000000 6 C 2.801025 2.540101 1.523365 2.155371 2.169340 7 O 2.798987 2.993235 2.424079 2.658588 3.369016 8 H 2.057463 2.581209 2.547998 2.881831 3.566584 9 C 4.297468 3.873963 2.512107 2.781307 2.728578 10 H 4.696798 4.186169 2.761179 2.581468 3.054938 11 H 4.765214 4.159639 2.762679 3.149557 2.528793 12 H 4.885830 4.678821 3.456899 3.769633 3.736800 13 C 2.376153 1.501663 2.565059 2.911660 2.675948 14 H 2.990500 2.115285 2.899262 3.461606 2.623727 15 H 3.158512 2.142462 2.734646 2.693877 2.756627 16 H 2.534079 2.141760 3.480428 3.783828 3.726310 17 H 2.801607 2.744120 2.137367 3.048275 2.524123 6 7 8 9 10 6 C 0.000000 7 O 1.420671 0.000000 8 H 1.928190 0.964852 0.000000 9 C 1.513646 2.368492 3.198313 0.000000 10 H 2.147793 2.630089 3.507678 1.090874 0.000000 11 H 2.154440 3.324281 4.045471 1.089561 1.771875 12 H 2.147921 2.608686 3.485580 1.089074 1.769949 13 C 3.893928 4.462460 4.052052 5.056179 5.282041 14 H 4.152553 4.983917 4.653258 5.203516 5.568000 15 H 4.223213 4.787509 4.514280 5.175446 5.193770 16 H 4.678114 5.028904 4.442946 5.960524 6.192186 17 H 1.096161 2.060228 2.279944 2.142706 3.050315 11 12 13 14 15 11 H 0.000000 12 H 1.769861 0.000000 13 C 5.127495 5.966225 0.000000 14 H 5.061407 6.106961 1.092399 0.000000 15 H 5.220178 6.174886 1.089973 1.754976 0.000000 16 H 6.115730 6.808385 1.085929 1.778817 1.790462 17 H 2.483865 2.475970 4.056421 4.114696 4.613327 16 17 16 H 0.000000 17 H 4.766760 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2376108 1.6088741 1.3110207 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.2319947002 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.425414 1.533999 0.383412 2 C 2 1.9255 1.100 1.390005 0.347819 0.128241 3 C 3 1.9255 1.100 0.090699 -0.352022 -0.195444 4 H 4 1.4430 1.100 0.081152 -0.530715 -1.277072 5 H 5 1.4430 1.100 0.094462 -1.336257 0.278630 6 C 6 1.9255 1.100 -1.147268 0.440965 0.203620 7 O 7 1.7500 1.100 -1.220387 1.660741 -0.521023 8 H 8 1.4430 1.100 -0.409185 2.143305 -0.320966 9 C 9 1.9255 1.100 -2.418367 -0.332799 -0.073366 10 H 10 1.4430 1.100 -2.496490 -0.554553 -1.138603 11 H 11 1.4430 1.100 -2.425432 -1.271148 0.480342 12 H 12 1.4430 1.100 -3.286894 0.253416 0.223443 13 C 13 1.9255 1.100 2.631112 -0.497549 0.128049 14 H 14 1.4430 1.100 2.606437 -1.140873 1.010580 15 H 15 1.4430 1.100 2.647753 -1.151389 -0.743878 16 H 16 1.4430 1.100 3.519981 0.125523 0.158601 17 H 17 1.4430 1.100 -1.082993 0.661537 1.275434 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.50D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000117 -0.001802 0.002980 Rot= 0.999999 -0.001015 0.000852 -0.000054 Ang= -0.15 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5322672. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1325. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1229 695. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1325. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1304 421. Error on total polarization charges = 0.01166 SCF Done: E(RM062X) = -347.000380902 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11145223D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63415 -19.61971 -10.64328 -10.59166 -10.54564 Alpha occ. eigenvalues -- -10.54129 -10.52488 -1.18729 -1.14310 -0.89772 Alpha occ. eigenvalues -- -0.85155 -0.79836 -0.68393 -0.62899 -0.60027 Alpha occ. eigenvalues -- -0.55717 -0.55410 -0.53049 -0.50114 -0.48296 Alpha occ. eigenvalues -- -0.46367 -0.45474 -0.44922 -0.43540 -0.42893 Alpha occ. eigenvalues -- -0.40546 -0.35160 -0.33411 Alpha virt. eigenvalues -- 0.01010 0.01380 0.03072 0.03341 0.04484 Alpha virt. eigenvalues -- 0.05519 0.06029 0.06933 0.08067 0.08509 Alpha virt. eigenvalues -- 0.09255 0.09703 0.11353 0.11865 0.12924 Alpha virt. eigenvalues -- 0.13576 0.14080 0.14888 0.15057 0.16558 Alpha virt. eigenvalues -- 0.17251 0.18302 0.18559 0.20096 0.21235 Alpha virt. eigenvalues -- 0.21328 0.21894 0.22700 0.22971 0.23636 Alpha virt. eigenvalues -- 0.24303 0.24754 0.25422 0.26178 0.26518 Alpha virt. eigenvalues -- 0.27015 0.27179 0.27634 0.28699 0.29283 Alpha virt. eigenvalues -- 0.29428 0.30257 0.30439 0.31226 0.31728 Alpha virt. eigenvalues -- 0.31882 0.32262 0.32573 0.33214 0.34066 Alpha virt. eigenvalues -- 0.34122 0.34718 0.35615 0.36440 0.37034 Alpha virt. eigenvalues -- 0.37965 0.38327 0.39318 0.39408 0.40161 Alpha virt. eigenvalues -- 0.40843 0.41220 0.41866 0.42895 0.43316 Alpha virt. eigenvalues -- 0.43929 0.44591 0.44944 0.45671 0.45900 Alpha virt. eigenvalues -- 0.46693 0.47036 0.47335 0.48395 0.49281 Alpha virt. eigenvalues -- 0.50154 0.50645 0.50942 0.51885 0.52442 Alpha virt. eigenvalues -- 0.53835 0.54498 0.55587 0.56600 0.57581 Alpha virt. eigenvalues -- 0.57954 0.59006 0.59937 0.61119 0.61836 Alpha virt. eigenvalues -- 0.62278 0.62825 0.63172 0.65656 0.66796 Alpha virt. eigenvalues -- 0.67378 0.67690 0.69271 0.69562 0.70585 Alpha virt. eigenvalues -- 0.71075 0.71231 0.71632 0.72256 0.72932 Alpha virt. eigenvalues -- 0.74122 0.74247 0.74564 0.76079 0.76866 Alpha virt. eigenvalues -- 0.77814 0.77955 0.78904 0.79692 0.80961 Alpha virt. eigenvalues -- 0.81586 0.82035 0.84188 0.84541 0.85587 Alpha virt. eigenvalues -- 0.87626 0.87917 0.91076 0.92355 0.92937 Alpha virt. eigenvalues -- 0.94557 0.95373 0.96994 0.98086 0.99630 Alpha virt. eigenvalues -- 1.01147 1.02783 1.04933 1.06227 1.07842 Alpha virt. eigenvalues -- 1.08324 1.09054 1.10825 1.13483 1.14420 Alpha virt. eigenvalues -- 1.15359 1.17334 1.17700 1.20114 1.21924 Alpha virt. eigenvalues -- 1.23418 1.23732 1.24437 1.25587 1.27230 Alpha virt. eigenvalues -- 1.28365 1.29387 1.30002 1.31228 1.31967 Alpha virt. eigenvalues -- 1.34247 1.35099 1.36451 1.37206 1.39353 Alpha virt. eigenvalues -- 1.39612 1.41609 1.43458 1.45233 1.47282 Alpha virt. eigenvalues -- 1.50141 1.51246 1.52145 1.52624 1.55564 Alpha virt. eigenvalues -- 1.58691 1.60376 1.61392 1.63339 1.64652 Alpha virt. eigenvalues -- 1.65918 1.66552 1.66903 1.68503 1.69169 Alpha virt. eigenvalues -- 1.70046 1.71449 1.72777 1.73743 1.76031 Alpha virt. eigenvalues -- 1.77821 1.79135 1.82231 1.86975 1.90386 Alpha virt. eigenvalues -- 1.91299 1.93463 1.94996 1.97550 1.98995 Alpha virt. eigenvalues -- 2.05109 2.06700 2.08070 2.09538 2.14603 Alpha virt. eigenvalues -- 2.15491 2.18131 2.18991 2.20929 2.23475 Alpha virt. eigenvalues -- 2.26663 2.31337 2.34367 2.36213 2.40856 Alpha virt. eigenvalues -- 2.43099 2.47957 2.51499 2.54334 2.56193 Alpha virt. eigenvalues -- 2.62568 2.65772 2.69152 2.71774 2.74045 Alpha virt. eigenvalues -- 2.76931 2.77694 2.79383 2.81731 2.83558 Alpha virt. eigenvalues -- 2.84984 2.86738 2.88720 2.89691 2.92111 Alpha virt. eigenvalues -- 2.93496 2.93975 2.95578 2.97577 2.99382 Alpha virt. eigenvalues -- 2.99610 3.00717 3.03753 3.05564 3.07474 Alpha virt. eigenvalues -- 3.07556 3.09404 3.10957 3.12373 3.12859 Alpha virt. eigenvalues -- 3.14802 3.15288 3.17618 3.19057 3.20502 Alpha virt. eigenvalues -- 3.22503 3.23732 3.23987 3.26222 3.28046 Alpha virt. eigenvalues -- 3.30009 3.30382 3.33396 3.35124 3.36554 Alpha virt. eigenvalues -- 3.38634 3.40193 3.42559 3.43361 3.44680 Alpha virt. eigenvalues -- 3.45129 3.47333 3.48132 3.49084 3.50509 Alpha virt. eigenvalues -- 3.52858 3.54066 3.54456 3.55351 3.56445 Alpha virt. eigenvalues -- 3.58359 3.59593 3.60567 3.62148 3.62667 Alpha virt. eigenvalues -- 3.64571 3.66643 3.67968 3.70959 3.73426 Alpha virt. eigenvalues -- 3.75908 3.78753 3.81493 3.85656 3.87941 Alpha virt. eigenvalues -- 3.89309 3.90231 3.91287 3.94441 3.95840 Alpha virt. eigenvalues -- 3.97824 3.98153 4.00539 4.00753 4.01694 Alpha virt. eigenvalues -- 4.02333 4.05754 4.07424 4.08866 4.10363 Alpha virt. eigenvalues -- 4.11308 4.12352 4.12820 4.14638 4.15734 Alpha virt. eigenvalues -- 4.17097 4.17567 4.18768 4.22730 4.23345 Alpha virt. eigenvalues -- 4.25678 4.26183 4.29516 4.30215 4.32170 Alpha virt. eigenvalues -- 4.34784 4.35875 4.39229 4.40986 4.42397 Alpha virt. eigenvalues -- 4.44439 4.48371 4.50755 4.52479 4.55744 Alpha virt. eigenvalues -- 4.59548 4.61565 4.61924 4.65968 4.67512 Alpha virt. eigenvalues -- 4.69834 4.72853 4.75516 4.76770 4.78159 Alpha virt. eigenvalues -- 4.81185 4.83127 4.85610 4.86884 4.89388 Alpha virt. eigenvalues -- 4.93298 5.00549 5.04021 5.04324 5.07631 Alpha virt. eigenvalues -- 5.08870 5.12629 5.14822 5.17540 5.19846 Alpha virt. eigenvalues -- 5.23105 5.23830 5.25763 5.26805 5.28637 Alpha virt. eigenvalues -- 5.31996 5.32594 5.34354 5.34922 5.36195 Alpha virt. eigenvalues -- 5.41349 5.42107 5.46938 5.47518 5.48708 Alpha virt. eigenvalues -- 5.56797 5.59439 5.60591 5.61356 5.65383 Alpha virt. eigenvalues -- 5.66413 5.69487 5.71303 5.73439 5.74672 Alpha virt. eigenvalues -- 5.79848 5.86208 5.99021 6.14560 6.26499 Alpha virt. eigenvalues -- 6.41315 6.52868 6.57940 6.59415 6.67257 Alpha virt. eigenvalues -- 6.75530 6.78602 6.90406 6.92633 6.97400 Alpha virt. eigenvalues -- 7.14890 7.23449 7.26895 7.43949 7.62621 Alpha virt. eigenvalues -- 23.38451 23.43068 23.63344 23.90633 23.92275 Alpha virt. eigenvalues -- 44.51734 44.64253 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.869687 -0.148057 0.077449 0.001590 -0.005189 0.005959 2 C -0.148057 5.646040 -0.064738 -0.019050 0.009064 0.043211 3 C 0.077449 -0.064738 6.774807 0.362217 0.180699 -0.187138 4 H 0.001590 -0.019050 0.362217 0.438998 -0.011213 -0.122313 5 H -0.005189 0.009064 0.180699 -0.011213 0.410295 0.010289 6 C 0.005959 0.043211 -0.187138 -0.122313 0.010289 6.005650 7 O -0.009503 -0.019931 0.080280 0.020417 -0.010245 -0.274220 8 H -0.041064 0.005831 -0.000553 0.020479 -0.004045 -0.019783 9 C 0.007024 -0.001213 0.003937 -0.014712 -0.001769 -0.263087 10 H -0.000704 0.004536 -0.026657 -0.001536 -0.008713 -0.045961 11 H -0.000249 0.004898 -0.008495 -0.006253 0.006028 -0.037840 12 H -0.000070 -0.001343 0.002614 0.000421 -0.000993 -0.037693 13 C -0.027581 -0.336377 -0.219497 -0.003218 -0.009505 -0.006688 14 H -0.009428 -0.014172 -0.000826 -0.003477 -0.004134 0.000132 15 H 0.000184 -0.041033 -0.005796 -0.011678 0.007894 0.000898 16 H -0.011365 -0.044687 -0.002894 -0.000950 -0.000610 -0.000778 17 H -0.003313 0.010497 -0.072700 -0.006342 0.005086 0.357947 7 8 9 10 11 12 1 O -0.009503 -0.041064 0.007024 -0.000704 -0.000249 -0.000070 2 C -0.019931 0.005831 -0.001213 0.004536 0.004898 -0.001343 3 C 0.080280 -0.000553 0.003937 -0.026657 -0.008495 0.002614 4 H 0.020417 0.020479 -0.014712 -0.001536 -0.006253 0.000421 5 H -0.010245 -0.004045 -0.001769 -0.008713 0.006028 -0.000993 6 C -0.274220 -0.019783 -0.263087 -0.045961 -0.037840 -0.037693 7 O 8.765694 0.203193 0.046235 -0.008169 -0.003007 -0.009669 8 H 0.203193 0.498562 -0.022675 -0.000414 -0.001083 0.002941 9 C 0.046235 -0.022675 6.439542 0.405597 0.402964 0.409693 10 H -0.008169 -0.000414 0.405597 0.319023 0.021647 0.021414 11 H -0.003007 -0.001083 0.402964 0.021647 0.303744 0.024063 12 H -0.009669 0.002941 0.409693 0.021414 0.024063 0.302851 13 C 0.001478 0.008571 -0.006768 0.000581 0.000357 -0.000052 14 H 0.000105 -0.000400 -0.000159 -0.000018 0.000046 -0.000003 15 H -0.000430 -0.000582 0.000295 0.000046 -0.000008 0.000004 16 H 0.000152 0.000277 -0.000134 0.000027 -0.000006 -0.000004 17 H -0.117433 0.032701 -0.030047 -0.000200 -0.005570 -0.006015 13 14 15 16 17 1 O -0.027581 -0.009428 0.000184 -0.011365 -0.003313 2 C -0.336377 -0.014172 -0.041033 -0.044687 0.010497 3 C -0.219497 -0.000826 -0.005796 -0.002894 -0.072700 4 H -0.003218 -0.003477 -0.011678 -0.000950 -0.006342 5 H -0.009505 -0.004134 0.007894 -0.000610 0.005086 6 C -0.006688 0.000132 0.000898 -0.000778 0.357947 7 O 0.001478 0.000105 -0.000430 0.000152 -0.117433 8 H 0.008571 -0.000400 -0.000582 0.000277 0.032701 9 C -0.006768 -0.000159 0.000295 -0.000134 -0.030047 10 H 0.000581 -0.000018 0.000046 0.000027 -0.000200 11 H 0.000357 0.000046 -0.000008 -0.000006 -0.005570 12 H -0.000052 -0.000003 0.000004 -0.000004 -0.006015 13 C 6.591198 0.375902 0.389897 0.421588 -0.000957 14 H 0.375902 0.334001 0.010646 0.012967 -0.000333 15 H 0.389897 0.010646 0.332175 0.021647 0.000320 16 H 0.421588 0.012967 0.021647 0.327764 0.000184 17 H -0.000957 -0.000333 0.000320 0.000184 0.440757 Mulliken charges: 1 1 O -0.705370 2 C 0.966525 3 C -0.892710 4 H 0.356619 5 H 0.427059 6 C 0.571416 7 O -0.664946 8 H 0.318043 9 C -1.374725 10 H 0.319502 11 H 0.298763 12 H 0.291841 13 C -1.178929 14 H 0.299151 15 H 0.295520 16 H 0.276822 17 H 0.395418 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.705370 2 C 0.966525 3 C -0.109032 6 C 0.966834 7 O -0.346903 9 C -0.464618 13 C -0.307435 Electronic spatial extent (au): = 968.5336 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6015 Y= -4.4880 Z= 0.4981 Tot= 4.7911 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.5393 YY= -48.8592 ZZ= -43.7090 XY= -1.0186 XZ= -2.9114 YZ= 0.2051 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8298 YY= -3.4900 ZZ= 1.6602 XY= -1.0186 XZ= -2.9114 YZ= 0.2051 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6259 YYY= -49.2898 ZZZ= 0.2322 XYY= -1.6305 XXY= -28.4472 XXZ= 2.0593 XZZ= -0.8381 YZZ= -17.4580 YYZ= 0.6169 XYZ= -5.7419 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.4146 YYYY= -293.9264 ZZZZ= -89.7063 XXXY= 8.5112 XXXZ= -35.8639 YYYX= 14.1936 YYYZ= -3.1015 ZZZX= -29.7736 ZZZY= 4.4905 XXYY= -221.0968 XXZZ= -162.4467 YYZZ= -65.8924 XXYZ= 1.7859 YYXZ= -19.7259 ZZXY= 4.0661 N-N= 3.172319947002D+02 E-N=-1.445073113656D+03 KE= 3.453254106054D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.007 0.223 86.050 1.376 1.784 73.350 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000004910 -0.000254120 0.000102568 2 6 0.000056311 0.000106355 0.000090026 3 6 -0.000019778 -0.000045917 0.000029856 4 1 0.000016559 -0.000083743 0.000156317 5 1 -0.000021136 0.000057845 0.000116021 6 6 -0.000008324 0.000012911 0.000002492 7 8 0.000114366 -0.000031880 0.000004161 8 1 -0.000049524 -0.000022619 -0.000026843 9 6 -0.000038183 -0.000005902 -0.000034903 10 1 0.000036618 -0.000030116 0.000027411 11 1 -0.000046790 0.000062569 -0.000009601 12 1 0.000030568 -0.000000253 -0.000103739 13 6 -0.000051340 0.000004594 -0.000019521 14 1 0.000080027 0.000029021 -0.000186994 15 1 -0.000034597 0.000122605 -0.000036328 16 1 -0.000010298 0.000036083 -0.000061025 17 1 -0.000049570 0.000042567 -0.000049897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254120 RMS 0.000072275 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 40 Point Number: 87 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 8.68438 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.422151 1.529804 0.403712 2 6 0 1.388945 0.346124 0.137188 3 6 0 0.090070 -0.355143 -0.184777 4 1 0 0.083955 -0.544451 -1.264551 5 1 0 0.092323 -1.335111 0.298421 6 6 0 -1.148706 0.441554 0.203425 7 8 0 -1.215839 1.657659 -0.528107 8 1 0 -0.407914 2.142776 -0.321525 9 6 0 -2.419368 -0.331692 -0.077074 10 1 0 -2.491072 -0.559701 -1.141452 11 1 0 -2.431543 -1.266748 0.482097 12 1 0 -3.288821 0.257673 0.210623 13 6 0 2.632972 -0.494960 0.119993 14 1 0 2.617964 -1.146534 0.996635 15 1 0 2.645475 -1.140350 -0.758258 16 1 0 3.519645 0.131308 0.149341 17 1 0 -1.090236 0.667791 1.274311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213770 0.000000 3 C 2.381971 1.510798 0.000000 4 H 2.979330 2.112106 1.096260 0.000000 5 H 3.160264 2.129266 1.092622 1.751597 0.000000 6 C 2.798877 2.540309 1.523153 2.155601 2.169266 7 O 2.800648 2.991261 2.423767 2.661034 3.369140 8 H 2.061757 2.582069 2.550743 2.890056 3.567950 9 C 4.295765 3.874092 2.511858 2.778848 2.730648 10 H 4.697540 4.184491 2.760320 2.578013 3.057519 11 H 4.762123 4.161304 2.763020 3.146462 2.531464 12 H 4.883530 4.679179 3.456703 3.767647 3.738557 13 C 2.376184 1.501772 2.564913 2.901189 2.681900 14 H 2.990704 2.115931 2.900393 3.449154 2.627152 15 H 3.158547 2.142497 2.734140 2.678210 2.770034 16 H 2.533767 2.141535 3.479978 3.776202 3.730837 17 H 2.795192 2.746426 2.137395 3.048619 2.522384 6 7 8 9 10 6 C 0.000000 7 O 1.420760 0.000000 8 H 1.928342 0.964758 0.000000 9 C 1.513661 2.368423 3.198233 0.000000 10 H 2.147825 2.630417 3.509303 1.090885 0.000000 11 H 2.154443 3.324245 4.045459 1.089564 1.771827 12 H 2.148012 2.608244 3.483737 1.089069 1.769919 13 C 3.896807 4.457258 4.049639 5.058817 5.277429 14 H 4.164014 4.988625 4.659726 5.214550 5.569384 15 H 4.221737 4.774051 4.504757 5.174028 5.183445 16 H 4.678961 5.021303 4.437729 5.961334 6.186465 17 H 1.096083 2.060176 2.277682 2.142849 3.050408 11 12 13 14 15 11 H 0.000000 12 H 1.769883 0.000000 13 C 5.135766 5.970117 0.000000 14 H 5.077078 6.122069 1.092371 0.000000 15 H 5.227865 6.173254 1.089959 1.755120 0.000000 16 H 6.122248 6.809914 1.085938 1.778712 1.790258 17 H 2.483778 2.476572 4.067765 4.137587 4.621282 16 17 16 H 0.000000 17 H 4.775392 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2409966 1.6076549 1.3119811 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.2362154962 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.422151 1.529804 0.403712 2 C 2 1.9255 1.100 1.388945 0.346124 0.137188 3 C 3 1.9255 1.100 0.090070 -0.355143 -0.184777 4 H 4 1.4430 1.100 0.083955 -0.544451 -1.264551 5 H 5 1.4430 1.100 0.092323 -1.335111 0.298421 6 C 6 1.9255 1.100 -1.148706 0.441554 0.203425 7 O 7 1.7500 1.100 -1.215839 1.657659 -0.528107 8 H 8 1.4430 1.100 -0.407914 2.142776 -0.321525 9 C 9 1.9255 1.100 -2.419368 -0.331692 -0.077074 10 H 10 1.4430 1.100 -2.491072 -0.559701 -1.141452 11 H 11 1.4430 1.100 -2.431543 -1.266748 0.482097 12 H 12 1.4430 1.100 -3.288821 0.257673 0.210623 13 C 13 1.9255 1.100 2.632972 -0.494960 0.119993 14 H 14 1.4430 1.100 2.617964 -1.146534 0.996635 15 H 15 1.4430 1.100 2.645475 -1.140350 -0.758258 16 H 16 1.4430 1.100 3.519645 0.131308 0.149341 17 H 17 1.4430 1.100 -1.090236 0.667791 1.274311 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.49D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000003 -0.001824 0.002902 Rot= 0.999999 -0.000936 0.000795 -0.000059 Ang= -0.14 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5274828. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1314. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 845 473. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1314. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-15 for 1323 1314. Error on total polarization charges = 0.01163 SCF Done: E(RM062X) = -347.000414649 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11643242D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63410 -19.61983 -10.64321 -10.59158 -10.54562 Alpha occ. eigenvalues -- -10.54123 -10.52488 -1.18726 -1.14317 -0.89771 Alpha occ. eigenvalues -- -0.85155 -0.79831 -0.68395 -0.62886 -0.60032 Alpha occ. eigenvalues -- -0.55717 -0.55413 -0.53065 -0.50103 -0.48275 Alpha occ. eigenvalues -- -0.46376 -0.45466 -0.44926 -0.43530 -0.42906 Alpha occ. eigenvalues -- -0.40529 -0.35172 -0.33416 Alpha virt. eigenvalues -- 0.01021 0.01371 0.03069 0.03337 0.04492 Alpha virt. eigenvalues -- 0.05512 0.06037 0.06933 0.08063 0.08526 Alpha virt. eigenvalues -- 0.09257 0.09690 0.11364 0.11868 0.12912 Alpha virt. eigenvalues -- 0.13575 0.14092 0.14898 0.15050 0.16520 Alpha virt. eigenvalues -- 0.17238 0.18302 0.18586 0.20095 0.21224 Alpha virt. eigenvalues -- 0.21331 0.21904 0.22727 0.22959 0.23660 Alpha virt. eigenvalues -- 0.24300 0.24760 0.25437 0.26196 0.26500 Alpha virt. eigenvalues -- 0.27018 0.27162 0.27613 0.28709 0.29283 Alpha virt. eigenvalues -- 0.29435 0.30252 0.30433 0.31190 0.31714 Alpha virt. eigenvalues -- 0.31871 0.32292 0.32592 0.33226 0.34039 Alpha virt. eigenvalues -- 0.34075 0.34683 0.35603 0.36464 0.37073 Alpha virt. eigenvalues -- 0.38009 0.38328 0.39323 0.39444 0.40208 Alpha virt. eigenvalues -- 0.40861 0.41168 0.41833 0.42845 0.43337 Alpha virt. eigenvalues -- 0.43932 0.44553 0.44940 0.45688 0.45876 Alpha virt. eigenvalues -- 0.46736 0.47121 0.47320 0.48375 0.49322 Alpha virt. eigenvalues -- 0.50176 0.50685 0.50916 0.51893 0.52443 Alpha virt. eigenvalues -- 0.53873 0.54488 0.55624 0.56525 0.57535 Alpha virt. eigenvalues -- 0.57995 0.59113 0.59916 0.61213 0.61845 Alpha virt. eigenvalues -- 0.62247 0.62822 0.63157 0.65603 0.66814 Alpha virt. eigenvalues -- 0.67465 0.67749 0.69211 0.69557 0.70595 Alpha virt. eigenvalues -- 0.71025 0.71217 0.71574 0.72236 0.72973 Alpha virt. eigenvalues -- 0.74084 0.74172 0.74599 0.76185 0.76929 Alpha virt. eigenvalues -- 0.77818 0.77947 0.78843 0.79769 0.80958 Alpha virt. eigenvalues -- 0.81562 0.81963 0.84208 0.84501 0.85608 Alpha virt. eigenvalues -- 0.87590 0.87880 0.91008 0.92390 0.92898 Alpha virt. eigenvalues -- 0.94606 0.95375 0.97167 0.98110 0.99677 Alpha virt. eigenvalues -- 1.01215 1.02624 1.04964 1.06167 1.07916 Alpha virt. eigenvalues -- 1.08316 1.09004 1.10823 1.13494 1.14426 Alpha virt. eigenvalues -- 1.15415 1.17255 1.17635 1.20128 1.21980 Alpha virt. eigenvalues -- 1.23280 1.23748 1.24435 1.25708 1.27327 Alpha virt. eigenvalues -- 1.28419 1.29420 1.30002 1.31245 1.32003 Alpha virt. eigenvalues -- 1.34135 1.34959 1.36356 1.37246 1.39302 Alpha virt. eigenvalues -- 1.39551 1.41567 1.43437 1.45192 1.47293 Alpha virt. eigenvalues -- 1.50259 1.51289 1.52029 1.52583 1.55596 Alpha virt. eigenvalues -- 1.58773 1.60385 1.61528 1.63326 1.64684 Alpha virt. eigenvalues -- 1.66020 1.66648 1.66905 1.68464 1.69130 Alpha virt. eigenvalues -- 1.70023 1.71442 1.72827 1.73722 1.76032 Alpha virt. eigenvalues -- 1.77865 1.79129 1.82073 1.86941 1.90448 Alpha virt. eigenvalues -- 1.91269 1.93472 1.95013 1.97538 1.98978 Alpha virt. eigenvalues -- 2.05035 2.06792 2.07972 2.09520 2.14550 Alpha virt. eigenvalues -- 2.15524 2.18044 2.19130 2.20897 2.23464 Alpha virt. eigenvalues -- 2.26591 2.31344 2.34269 2.36188 2.40891 Alpha virt. eigenvalues -- 2.43068 2.47959 2.51509 2.54267 2.56281 Alpha virt. eigenvalues -- 2.62506 2.65720 2.69325 2.71675 2.74085 Alpha virt. eigenvalues -- 2.76955 2.77811 2.79322 2.82045 2.83549 Alpha virt. eigenvalues -- 2.85019 2.86669 2.88721 2.89709 2.92008 Alpha virt. eigenvalues -- 2.93437 2.93930 2.95472 2.97668 2.99382 Alpha virt. eigenvalues -- 2.99700 3.00688 3.03718 3.05433 3.07395 Alpha virt. eigenvalues -- 3.07558 3.09469 3.11063 3.12365 3.12882 Alpha virt. eigenvalues -- 3.14780 3.15333 3.17564 3.19040 3.20474 Alpha virt. eigenvalues -- 3.22505 3.23542 3.24071 3.26089 3.28053 Alpha virt. eigenvalues -- 3.30113 3.30395 3.33517 3.35025 3.36619 Alpha virt. eigenvalues -- 3.38556 3.40205 3.42649 3.43287 3.44716 Alpha virt. eigenvalues -- 3.45166 3.47283 3.48208 3.49109 3.50449 Alpha virt. eigenvalues -- 3.52801 3.53988 3.54468 3.55350 3.56480 Alpha virt. eigenvalues -- 3.58341 3.59663 3.60683 3.62163 3.62562 Alpha virt. eigenvalues -- 3.64471 3.66630 3.67954 3.71131 3.73430 Alpha virt. eigenvalues -- 3.75869 3.78811 3.81417 3.85683 3.88084 Alpha virt. eigenvalues -- 3.89221 3.90351 3.91277 3.94395 3.95788 Alpha virt. eigenvalues -- 3.97787 3.98084 4.00604 4.00885 4.01661 Alpha virt. eigenvalues -- 4.02432 4.05776 4.07460 4.08813 4.10341 Alpha virt. eigenvalues -- 4.11258 4.12375 4.12848 4.14786 4.15675 Alpha virt. eigenvalues -- 4.17147 4.17567 4.18948 4.22723 4.23414 Alpha virt. eigenvalues -- 4.25675 4.26135 4.29521 4.30137 4.32023 Alpha virt. eigenvalues -- 4.34948 4.35980 4.39284 4.40937 4.42514 Alpha virt. eigenvalues -- 4.44426 4.48382 4.50824 4.52478 4.55588 Alpha virt. eigenvalues -- 4.59453 4.61487 4.61914 4.65816 4.67458 Alpha virt. eigenvalues -- 4.69885 4.72868 4.75483 4.76728 4.78151 Alpha virt. eigenvalues -- 4.81254 4.83086 4.85673 4.86922 4.89431 Alpha virt. eigenvalues -- 4.93382 5.00470 5.03980 5.04365 5.07743 Alpha virt. eigenvalues -- 5.08904 5.12637 5.14873 5.17539 5.19856 Alpha virt. eigenvalues -- 5.23069 5.23794 5.25692 5.26795 5.28777 Alpha virt. eigenvalues -- 5.31976 5.32611 5.34300 5.34841 5.36133 Alpha virt. eigenvalues -- 5.41344 5.42184 5.46973 5.47495 5.48704 Alpha virt. eigenvalues -- 5.56798 5.59434 5.60702 5.61409 5.65386 Alpha virt. eigenvalues -- 5.66439 5.69527 5.71200 5.73450 5.74754 Alpha virt. eigenvalues -- 5.79774 5.86192 5.98985 6.14498 6.26735 Alpha virt. eigenvalues -- 6.41265 6.52878 6.58041 6.59476 6.67346 Alpha virt. eigenvalues -- 6.75558 6.78344 6.90445 6.92495 6.97392 Alpha virt. eigenvalues -- 7.14908 7.23483 7.26847 7.43923 7.62576 Alpha virt. eigenvalues -- 23.38540 23.42989 23.63552 23.90642 23.92270 Alpha virt. eigenvalues -- 44.51708 44.64298 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.869529 -0.153146 0.081238 0.001191 -0.005046 0.004620 2 C -0.153146 5.656745 -0.072302 -0.019127 0.008272 0.042803 3 C 0.081238 -0.072302 6.783958 0.363328 0.172975 -0.181332 4 H 0.001191 -0.019127 0.363328 0.438380 -0.012511 -0.119908 5 H -0.005046 0.008272 0.172975 -0.012511 0.417779 0.008975 6 C 0.004620 0.042803 -0.181332 -0.119908 0.008975 6.000080 7 O -0.009326 -0.020700 0.083782 0.019675 -0.010292 -0.276167 8 H -0.038943 0.005397 -0.001348 0.020208 -0.004081 -0.018611 9 C 0.007171 -0.001449 0.004076 -0.015973 -0.001367 -0.263990 10 H -0.000692 0.004553 -0.026856 -0.001572 -0.008562 -0.046418 11 H -0.000285 0.005080 -0.008324 -0.006120 0.005941 -0.037984 12 H -0.000068 -0.001341 0.002279 0.000379 -0.001046 -0.037272 13 C -0.026583 -0.334159 -0.223664 -0.002815 -0.007766 -0.005726 14 H -0.009677 -0.014667 -0.000144 -0.003490 -0.004672 0.000175 15 H 0.000090 -0.040992 -0.005208 -0.011984 0.008174 0.001010 16 H -0.011621 -0.043673 -0.002872 -0.000772 -0.000827 -0.000745 17 H -0.003841 0.011856 -0.072256 -0.006057 0.004498 0.357686 7 8 9 10 11 12 1 O -0.009326 -0.038943 0.007171 -0.000692 -0.000285 -0.000068 2 C -0.020700 0.005397 -0.001449 0.004553 0.005080 -0.001341 3 C 0.083782 -0.001348 0.004076 -0.026856 -0.008324 0.002279 4 H 0.019675 0.020208 -0.015973 -0.001572 -0.006120 0.000379 5 H -0.010292 -0.004081 -0.001367 -0.008562 0.005941 -0.001046 6 C -0.276167 -0.018611 -0.263990 -0.046418 -0.037984 -0.037272 7 O 8.765447 0.204178 0.046227 -0.008166 -0.003006 -0.009556 8 H 0.204178 0.497043 -0.022565 -0.000419 -0.001078 0.002891 9 C 0.046227 -0.022565 6.441174 0.406007 0.402544 0.409631 10 H -0.008166 -0.000419 0.406007 0.319109 0.021670 0.021410 11 H -0.003006 -0.001078 0.402544 0.021670 0.303844 0.024020 12 H -0.009556 0.002891 0.409631 0.021410 0.024020 0.302967 13 C 0.001598 0.008228 -0.006773 0.000555 0.000391 -0.000050 14 H 0.000109 -0.000398 -0.000141 -0.000016 0.000041 -0.000003 15 H -0.000440 -0.000588 0.000285 0.000047 -0.000010 0.000004 16 H 0.000153 0.000272 -0.000134 0.000028 -0.000007 -0.000004 17 H -0.118147 0.033136 -0.030391 -0.000093 -0.005540 -0.005985 13 14 15 16 17 1 O -0.026583 -0.009677 0.000090 -0.011621 -0.003841 2 C -0.334159 -0.014667 -0.040992 -0.043673 0.011856 3 C -0.223664 -0.000144 -0.005208 -0.002872 -0.072256 4 H -0.002815 -0.003490 -0.011984 -0.000772 -0.006057 5 H -0.007766 -0.004672 0.008174 -0.000827 0.004498 6 C -0.005726 0.000175 0.001010 -0.000745 0.357686 7 O 0.001598 0.000109 -0.000440 0.000153 -0.118147 8 H 0.008228 -0.000398 -0.000588 0.000272 0.033136 9 C -0.006773 -0.000141 0.000285 -0.000134 -0.030391 10 H 0.000555 -0.000016 0.000047 0.000028 -0.000093 11 H 0.000391 0.000041 -0.000010 -0.000007 -0.005540 12 H -0.000050 -0.000003 0.000004 -0.000004 -0.005985 13 C 6.588545 0.375964 0.389800 0.421354 -0.000869 14 H 0.375964 0.333651 0.010484 0.013208 -0.000328 15 H 0.389800 0.010484 0.333240 0.021371 0.000311 16 H 0.421354 0.013208 0.021371 0.327930 0.000162 17 H -0.000869 -0.000328 0.000311 0.000162 0.439705 Mulliken charges: 1 1 O -0.704612 2 C 0.966850 3 C -0.897330 4 H 0.357167 5 H 0.429557 6 C 0.572801 7 O -0.665368 8 H 0.316679 9 C -1.374332 10 H 0.319415 11 H 0.298822 12 H 0.291744 13 C -1.178031 14 H 0.299905 15 H 0.294406 16 H 0.276176 17 H 0.396152 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.704612 2 C 0.966850 3 C -0.110607 6 C 0.968953 7 O -0.348690 9 C -0.464351 13 C -0.307544 Electronic spatial extent (au): = 968.3128 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5923 Y= -4.4723 Z= 0.4862 Tot= 4.7721 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4856 YY= -48.7924 ZZ= -43.7765 XY= -1.0276 XZ= -2.9841 YZ= 0.1653 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8659 YY= -3.4409 ZZ= 1.5750 XY= -1.0276 XZ= -2.9841 YZ= 0.1653 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5906 YYY= -48.9947 ZZZ= -0.0398 XYY= -1.6493 XXY= -28.2701 XXZ= 1.8841 XZZ= -0.8637 YZZ= -17.5416 YYZ= 0.4791 XYZ= -5.8676 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.3589 YYYY= -292.8021 ZZZZ= -90.4056 XXXY= 8.4507 XXXZ= -36.4091 YYYX= 14.1519 YYYZ= -3.6826 ZZZX= -30.3495 ZZZY= 4.1029 XXYY= -220.6372 XXZZ= -162.6758 YYZZ= -65.9375 XXYZ= 1.4394 YYXZ= -20.0291 ZZXY= 4.0048 N-N= 3.172362154962D+02 E-N=-1.445083319654D+03 KE= 3.453254802583D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 77.987 0.227 86.021 1.343 1.899 73.390 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000581 -0.000219577 0.000078417 2 6 0.000052203 0.000086631 0.000070418 3 6 -0.000019379 -0.000052689 0.000018373 4 1 0.000009072 -0.000071291 0.000146301 5 1 -0.000018561 0.000064563 0.000095188 6 6 -0.000006187 0.000011865 0.000001978 7 8 0.000096784 -0.000034314 0.000007346 8 1 -0.000037583 -0.000019086 -0.000024430 9 6 -0.000036890 -0.000006884 -0.000029190 10 1 0.000031145 -0.000025304 0.000031536 11 1 -0.000040193 0.000058364 -0.000011801 12 1 0.000035434 -0.000005094 -0.000089886 13 6 -0.000051462 -0.000007304 -0.000017000 14 1 0.000062860 0.000035393 -0.000176902 15 1 -0.000028539 0.000118403 -0.000011526 16 1 -0.000007234 0.000030766 -0.000043829 17 1 -0.000040890 0.000035560 -0.000044993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219577 RMS 0.000063872 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 40 Point Number: 88 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09983 NET REACTION COORDINATE UP TO THIS POINT = 8.78420 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.419024 1.525760 0.422717 2 6 0 1.387912 0.344501 0.145654 3 6 0 0.089407 -0.358394 -0.173994 4 1 0 0.086354 -0.558850 -1.251690 5 1 0 0.090223 -1.333726 0.318850 6 6 0 -1.150075 0.442080 0.203305 7 8 0 -1.211161 1.654413 -0.535146 8 1 0 -0.406367 2.141943 -0.322502 9 6 0 -2.420307 -0.330639 -0.080662 10 1 0 -2.485563 -0.565008 -1.144084 11 1 0 -2.437713 -1.262300 0.484016 12 1 0 -3.290592 0.261923 0.197784 13 6 0 2.634725 -0.492127 0.112011 14 1 0 2.628729 -1.152372 0.982211 15 1 0 2.643637 -1.128567 -0.772780 16 1 0 3.519156 0.137327 0.141115 17 1 0 -1.097386 0.674036 1.273196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213716 0.000000 3 C 2.382013 1.510746 0.000000 4 H 2.987516 2.112503 1.096185 0.000000 5 H 3.154863 2.128483 1.092780 1.751298 0.000000 6 C 2.796922 2.540516 1.522967 2.155836 2.169141 7 O 2.802128 2.989069 2.423488 2.663740 3.369255 8 H 2.065692 2.582519 2.553337 2.898353 3.569063 9 C 4.294190 3.874218 2.511602 2.776101 2.732865 10 H 4.698083 4.182636 2.759390 2.574175 3.060356 11 H 4.759355 4.163137 2.763397 3.142998 2.534333 12 H 4.881431 4.679523 3.456502 3.765423 3.740409 13 C 2.376202 1.501873 2.564826 2.891078 2.688041 14 H 2.991457 2.116621 2.900925 3.436023 2.630009 15 H 3.158219 2.142498 2.734192 2.663387 2.784541 16 H 2.533299 2.141295 3.479686 3.769443 3.735394 17 H 2.789457 2.748937 2.137463 3.048984 2.520377 6 7 8 9 10 6 C 0.000000 7 O 1.420842 0.000000 8 H 1.928499 0.964674 0.000000 9 C 1.513678 2.368337 3.198140 0.000000 10 H 2.147839 2.630729 3.510789 1.090896 0.000000 11 H 2.154466 3.324205 4.045456 1.089568 1.771784 12 H 2.148093 2.607729 3.481943 1.089063 1.769886 13 C 3.899460 4.451661 4.046649 5.061280 5.272613 14 H 4.174725 4.992511 4.665468 5.224721 5.569750 15 H 4.220417 4.760348 4.494610 5.172934 5.173409 16 H 4.679579 5.013459 4.432060 5.961996 6.180750 17 H 1.096014 2.060142 2.275635 2.142994 3.050493 11 12 13 14 15 11 H 0.000000 12 H 1.769912 0.000000 13 C 5.144044 5.973720 0.000000 14 H 5.092064 6.136279 1.092340 0.000000 15 H 5.236176 6.171753 1.089950 1.755216 0.000000 16 H 6.128689 6.811124 1.085945 1.778659 1.790036 17 H 2.483683 2.477196 4.078841 4.159852 4.629325 16 17 16 H 0.000000 17 H 4.783527 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2440427 1.6065287 1.3130125 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.2420388461 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.419024 1.525760 0.422717 2 C 2 1.9255 1.100 1.387912 0.344501 0.145654 3 C 3 1.9255 1.100 0.089407 -0.358394 -0.173994 4 H 4 1.4430 1.100 0.086354 -0.558850 -1.251690 5 H 5 1.4430 1.100 0.090223 -1.333726 0.318850 6 C 6 1.9255 1.100 -1.150075 0.442080 0.203305 7 O 7 1.7500 1.100 -1.211161 1.654413 -0.535146 8 H 8 1.4430 1.100 -0.406367 2.141943 -0.322502 9 C 9 1.9255 1.100 -2.420307 -0.330639 -0.080662 10 H 10 1.4430 1.100 -2.485563 -0.565008 -1.144084 11 H 11 1.4430 1.100 -2.437713 -1.262300 0.484016 12 H 12 1.4430 1.100 -3.290592 0.261923 0.197784 13 C 13 1.9255 1.100 2.634725 -0.492127 0.112011 14 H 14 1.4430 1.100 2.628729 -1.152372 0.982211 15 H 15 1.4430 1.100 2.643637 -1.128567 -0.772780 16 H 16 1.4430 1.100 3.519156 0.137327 0.141115 17 H 17 1.4430 1.100 -1.097386 0.674036 1.273196 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.47D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000085 -0.001811 0.002806 Rot= 0.999999 -0.000793 0.000741 -0.000067 Ang= -0.12 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5298723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1324. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1310 208. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1324. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1318 938. Error on total polarization charges = 0.01159 SCF Done: E(RM062X) = -347.000442470 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.12105892D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63406 -19.61994 -10.64316 -10.59151 -10.54561 Alpha occ. eigenvalues -- -10.54118 -10.52489 -1.18722 -1.14324 -0.89769 Alpha occ. eigenvalues -- -0.85156 -0.79827 -0.68397 -0.62873 -0.60036 Alpha occ. eigenvalues -- -0.55717 -0.55417 -0.53080 -0.50092 -0.48256 Alpha occ. eigenvalues -- -0.46385 -0.45457 -0.44930 -0.43520 -0.42920 Alpha occ. eigenvalues -- -0.40513 -0.35184 -0.33420 Alpha virt. eigenvalues -- 0.01030 0.01362 0.03066 0.03333 0.04500 Alpha virt. eigenvalues -- 0.05504 0.06046 0.06935 0.08059 0.08540 Alpha virt. eigenvalues -- 0.09259 0.09679 0.11372 0.11873 0.12903 Alpha virt. eigenvalues -- 0.13573 0.14105 0.14907 0.15048 0.16482 Alpha virt. eigenvalues -- 0.17222 0.18294 0.18621 0.20088 0.21213 Alpha virt. eigenvalues -- 0.21339 0.21916 0.22747 0.22952 0.23681 Alpha virt. eigenvalues -- 0.24301 0.24766 0.25453 0.26214 0.26482 Alpha virt. eigenvalues -- 0.27020 0.27145 0.27596 0.28717 0.29275 Alpha virt. eigenvalues -- 0.29449 0.30246 0.30429 0.31155 0.31698 Alpha virt. eigenvalues -- 0.31856 0.32321 0.32611 0.33232 0.33989 Alpha virt. eigenvalues -- 0.34052 0.34656 0.35588 0.36488 0.37106 Alpha virt. eigenvalues -- 0.38054 0.38332 0.39321 0.39487 0.40249 Alpha virt. eigenvalues -- 0.40885 0.41116 0.41796 0.42793 0.43351 Alpha virt. eigenvalues -- 0.43934 0.44512 0.44929 0.45693 0.45859 Alpha virt. eigenvalues -- 0.46710 0.47263 0.47327 0.48368 0.49365 Alpha virt. eigenvalues -- 0.50201 0.50730 0.50893 0.51897 0.52447 Alpha virt. eigenvalues -- 0.53918 0.54478 0.55654 0.56448 0.57484 Alpha virt. eigenvalues -- 0.58050 0.59216 0.59899 0.61299 0.61841 Alpha virt. eigenvalues -- 0.62190 0.62822 0.63191 0.65552 0.66800 Alpha virt. eigenvalues -- 0.67529 0.67828 0.69148 0.69561 0.70595 Alpha virt. eigenvalues -- 0.70949 0.71192 0.71534 0.72223 0.73020 Alpha virt. eigenvalues -- 0.74021 0.74128 0.74642 0.76289 0.76990 Alpha virt. eigenvalues -- 0.77820 0.77928 0.78791 0.79843 0.80956 Alpha virt. eigenvalues -- 0.81528 0.81894 0.84216 0.84467 0.85639 Alpha virt. eigenvalues -- 0.87554 0.87851 0.90939 0.92427 0.92840 Alpha virt. eigenvalues -- 0.94642 0.95401 0.97323 0.98135 0.99747 Alpha virt. eigenvalues -- 1.01277 1.02474 1.04979 1.06147 1.07984 Alpha virt. eigenvalues -- 1.08309 1.08955 1.10825 1.13525 1.14428 Alpha virt. eigenvalues -- 1.15463 1.17171 1.17568 1.20146 1.22031 Alpha virt. eigenvalues -- 1.23151 1.23772 1.24430 1.25829 1.27423 Alpha virt. eigenvalues -- 1.28446 1.29472 1.30000 1.31259 1.32044 Alpha virt. eigenvalues -- 1.34015 1.34811 1.36277 1.37286 1.39249 Alpha virt. eigenvalues -- 1.39496 1.41516 1.43421 1.45139 1.47313 Alpha virt. eigenvalues -- 1.50362 1.51313 1.51935 1.52562 1.55622 Alpha virt. eigenvalues -- 1.58847 1.60401 1.61658 1.63314 1.64719 Alpha virt. eigenvalues -- 1.66120 1.66711 1.66953 1.68420 1.69087 Alpha virt. eigenvalues -- 1.70001 1.71429 1.72880 1.73703 1.76039 Alpha virt. eigenvalues -- 1.77913 1.79115 1.81923 1.86907 1.90504 Alpha virt. eigenvalues -- 1.91239 1.93480 1.95026 1.97532 1.98964 Alpha virt. eigenvalues -- 2.04958 2.06877 2.07874 2.09513 2.14463 Alpha virt. eigenvalues -- 2.15595 2.17955 2.19261 2.20852 2.23454 Alpha virt. eigenvalues -- 2.26516 2.31345 2.34175 2.36162 2.40916 Alpha virt. eigenvalues -- 2.43030 2.47956 2.51515 2.54214 2.56392 Alpha virt. eigenvalues -- 2.62427 2.65671 2.69519 2.71570 2.74124 Alpha virt. eigenvalues -- 2.76968 2.77938 2.79266 2.82344 2.83527 Alpha virt. eigenvalues -- 2.85069 2.86586 2.88728 2.89730 2.91900 Alpha virt. eigenvalues -- 2.93326 2.93909 2.95395 2.97763 2.99366 Alpha virt. eigenvalues -- 2.99782 3.00695 3.03693 3.05318 3.07289 Alpha virt. eigenvalues -- 3.07589 3.09535 3.11166 3.12363 3.12906 Alpha virt. eigenvalues -- 3.14727 3.15398 3.17509 3.19037 3.20449 Alpha virt. eigenvalues -- 3.22504 3.23363 3.24160 3.25966 3.28063 Alpha virt. eigenvalues -- 3.30187 3.30429 3.33652 3.34924 3.36675 Alpha virt. eigenvalues -- 3.38480 3.40204 3.42745 3.43202 3.44761 Alpha virt. eigenvalues -- 3.45194 3.47243 3.48277 3.49112 3.50411 Alpha virt. eigenvalues -- 3.52738 3.53900 3.54484 3.55338 3.56518 Alpha virt. eigenvalues -- 3.58310 3.59738 3.60796 3.62194 3.62457 Alpha virt. eigenvalues -- 3.64385 3.66614 3.67943 3.71301 3.73428 Alpha virt. eigenvalues -- 3.75833 3.78880 3.81350 3.85701 3.88209 Alpha virt. eigenvalues -- 3.89153 3.90476 3.91268 3.94349 3.95735 Alpha virt. eigenvalues -- 3.97737 3.98010 4.00639 4.01042 4.01634 Alpha virt. eigenvalues -- 4.02572 4.05786 4.07485 4.08775 4.10320 Alpha virt. eigenvalues -- 4.11190 4.12385 4.12880 4.14911 4.15625 Alpha virt. eigenvalues -- 4.17160 4.17588 4.19117 4.22700 4.23485 Alpha virt. eigenvalues -- 4.25653 4.26102 4.29501 4.30074 4.31869 Alpha virt. eigenvalues -- 4.35117 4.36094 4.39337 4.40900 4.42647 Alpha virt. eigenvalues -- 4.44397 4.48404 4.50897 4.52458 4.55444 Alpha virt. eigenvalues -- 4.59337 4.61373 4.61929 4.65656 4.67438 Alpha virt. eigenvalues -- 4.69935 4.72858 4.75438 4.76686 4.78139 Alpha virt. eigenvalues -- 4.81321 4.83048 4.85745 4.86969 4.89465 Alpha virt. eigenvalues -- 4.93468 5.00401 5.03937 5.04411 5.07851 Alpha virt. eigenvalues -- 5.08931 5.12650 5.14916 5.17528 5.19869 Alpha virt. eigenvalues -- 5.23034 5.23769 5.25619 5.26788 5.28929 Alpha virt. eigenvalues -- 5.31942 5.32629 5.34236 5.34765 5.36077 Alpha virt. eigenvalues -- 5.41343 5.42277 5.46955 5.47511 5.48713 Alpha virt. eigenvalues -- 5.56796 5.59414 5.60797 5.61508 5.65401 Alpha virt. eigenvalues -- 5.66468 5.69547 5.71092 5.73451 5.74842 Alpha virt. eigenvalues -- 5.79693 5.86176 5.98950 6.14443 6.26950 Alpha virt. eigenvalues -- 6.41214 6.52880 6.58124 6.59537 6.67431 Alpha virt. eigenvalues -- 6.75584 6.78109 6.90471 6.92356 6.97382 Alpha virt. eigenvalues -- 7.14929 7.23523 7.26803 7.43899 7.62532 Alpha virt. eigenvalues -- 23.38620 23.42901 23.63764 23.90639 23.92263 Alpha virt. eigenvalues -- 44.51680 44.64342 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.869470 -0.158015 0.084644 0.000796 -0.004915 0.003380 2 C -0.158015 5.667119 -0.079035 -0.019293 0.007321 0.042930 3 C 0.084644 -0.079035 6.793417 0.364187 0.165699 -0.176221 4 H 0.000796 -0.019293 0.364187 0.438019 -0.013895 -0.117586 5 H -0.004915 0.007321 0.165699 -0.013895 0.425060 0.008061 6 C 0.003380 0.042930 -0.176221 -0.117586 0.008061 5.993919 7 O -0.009144 -0.021465 0.087063 0.018942 -0.010316 -0.277839 8 H -0.037009 0.005060 -0.002167 0.019959 -0.004109 -0.017557 9 C 0.007296 -0.001758 0.004343 -0.017348 -0.001036 -0.264495 10 H -0.000678 0.004562 -0.027068 -0.001609 -0.008404 -0.046887 11 H -0.000320 0.005259 -0.008174 -0.005996 0.005833 -0.038086 12 H -0.000067 -0.001339 0.001955 0.000339 -0.001105 -0.036874 13 C -0.025383 -0.332671 -0.228174 -0.002380 -0.005969 -0.004849 14 H -0.009924 -0.015115 0.000527 -0.003500 -0.005203 0.000206 15 H -0.000073 -0.040781 -0.004558 -0.012269 0.008347 0.001147 16 H -0.011822 -0.042742 -0.002876 -0.000591 -0.001026 -0.000725 17 H -0.004344 0.013133 -0.071756 -0.005766 0.003881 0.357420 7 8 9 10 11 12 1 O -0.009144 -0.037009 0.007296 -0.000678 -0.000320 -0.000067 2 C -0.021465 0.005060 -0.001758 0.004562 0.005259 -0.001339 3 C 0.087063 -0.002167 0.004343 -0.027068 -0.008174 0.001955 4 H 0.018942 0.019959 -0.017348 -0.001609 -0.005996 0.000339 5 H -0.010316 -0.004109 -0.001036 -0.008404 0.005833 -0.001105 6 C -0.277839 -0.017557 -0.264495 -0.046887 -0.038086 -0.036874 7 O 8.765133 0.205128 0.046134 -0.008156 -0.003002 -0.009443 8 H 0.205128 0.495668 -0.022465 -0.000425 -0.001073 0.002842 9 C 0.046134 -0.022465 6.442433 0.406472 0.402122 0.409581 10 H -0.008156 -0.000425 0.406472 0.319211 0.021676 0.021406 11 H -0.003002 -0.001073 0.402122 0.021676 0.303975 0.023974 12 H -0.009443 0.002842 0.409581 0.021406 0.023974 0.303078 13 C 0.001716 0.007923 -0.006765 0.000528 0.000425 -0.000048 14 H 0.000112 -0.000398 -0.000124 -0.000014 0.000035 -0.000003 15 H -0.000449 -0.000595 0.000274 0.000049 -0.000011 0.000003 16 H 0.000154 0.000270 -0.000133 0.000028 -0.000007 -0.000004 17 H -0.118831 0.033533 -0.030731 0.000007 -0.005505 -0.005945 13 14 15 16 17 1 O -0.025383 -0.009924 -0.000073 -0.011822 -0.004344 2 C -0.332671 -0.015115 -0.040781 -0.042742 0.013133 3 C -0.228174 0.000527 -0.004558 -0.002876 -0.071756 4 H -0.002380 -0.003500 -0.012269 -0.000591 -0.005766 5 H -0.005969 -0.005203 0.008347 -0.001026 0.003881 6 C -0.004849 0.000206 0.001147 -0.000725 0.357420 7 O 0.001716 0.000112 -0.000449 0.000154 -0.118831 8 H 0.007923 -0.000398 -0.000595 0.000270 0.033533 9 C -0.006765 -0.000124 0.000274 -0.000133 -0.030731 10 H 0.000528 -0.000014 0.000049 0.000028 0.000007 11 H 0.000425 0.000035 -0.000011 -0.000007 -0.005505 12 H -0.000048 -0.000003 0.000003 -0.000004 -0.005945 13 C 6.586467 0.375973 0.389670 0.421161 -0.000796 14 H 0.375973 0.333334 0.010332 0.013499 -0.000321 15 H 0.389670 0.010332 0.334236 0.021049 0.000303 16 H 0.421161 0.013499 0.021049 0.328164 0.000141 17 H -0.000796 -0.000321 0.000303 0.000141 0.438779 Mulliken charges: 1 1 O -0.703893 2 C 0.966832 3 C -0.901805 4 H 0.357991 5 H 0.431775 6 C 0.574058 7 O -0.665739 8 H 0.315416 9 C -1.373801 10 H 0.319302 11 H 0.298878 12 H 0.291649 13 C -1.176830 14 H 0.300584 15 H 0.293327 16 H 0.275460 17 H 0.396797 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.703893 2 C 0.966832 3 C -0.112039 6 C 0.970855 7 O -0.350323 9 C -0.463973 13 C -0.307459 Electronic spatial extent (au): = 968.0624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5830 Y= -4.4569 Z= 0.4759 Tot= 4.7535 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.4320 YY= -48.7274 ZZ= -43.8428 XY= -1.0373 XZ= -3.0532 YZ= 0.1286 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9021 YY= -3.3933 ZZ= 1.4913 XY= -1.0373 XZ= -3.0532 YZ= 0.1286 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5484 YYY= -48.7076 ZZZ= -0.2944 XYY= -1.6710 XXY= -28.0946 XXZ= 1.7189 XZZ= -0.8900 YZZ= -17.6229 YYZ= 0.3516 XYZ= -5.9819 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.2632 YYYY= -291.6935 ZZZZ= -91.1172 XXXY= 8.3423 XXXZ= -36.8929 YYYX= 14.0649 YYYZ= -4.2194 ZZZX= -30.8854 ZZZY= 3.7544 XXYY= -220.1678 XXZZ= -162.8975 YYZZ= -65.9764 XXYZ= 1.1237 YYXZ= -20.2987 ZZXY= 3.9370 N-N= 3.172420388461D+02 E-N=-1.445096620728D+03 KE= 3.453254941333D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 77.969 0.232 85.993 1.307 2.005 73.428 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000004204 -0.000189286 0.000049807 2 6 0.000045901 0.000068901 0.000057216 3 6 -0.000018791 -0.000057961 0.000007476 4 1 0.000006854 -0.000055405 0.000138329 5 1 -0.000015451 0.000070282 0.000071927 6 6 -0.000004138 0.000011082 0.000001466 7 8 0.000082099 -0.000034859 0.000012875 8 1 -0.000029689 -0.000017250 -0.000025047 9 6 -0.000035684 -0.000007985 -0.000023564 10 1 0.000024521 -0.000020385 0.000035741 11 1 -0.000032656 0.000054231 -0.000013880 12 1 0.000040006 -0.000010364 -0.000074760 13 6 -0.000050650 -0.000023606 -0.000013007 14 1 0.000044918 0.000044815 -0.000167041 15 1 -0.000027489 0.000115008 0.000011309 16 1 -0.000002525 0.000023771 -0.000026585 17 1 -0.000031430 0.000029011 -0.000042263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189286 RMS 0.000056846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 40 Point Number: 89 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09981 NET REACTION COORDINATE UP TO THIS POINT = 8.88401 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.416159 1.522077 0.439892 2 6 0 1.386941 0.343040 0.153585 3 6 0 0.088731 -0.361714 -0.162981 4 1 0 0.088438 -0.573886 -1.238349 5 1 0 0.088192 -1.331993 0.340068 6 6 0 -1.151371 0.442611 0.203263 7 8 0 -1.206412 1.650955 -0.542307 8 1 0 -0.404504 2.140720 -0.324349 9 6 0 -2.421158 -0.329663 -0.084003 10 1 0 -2.479998 -0.570552 -1.146350 11 1 0 -2.443821 -1.257795 0.486268 12 1 0 -3.292195 0.266090 0.185080 13 6 0 2.636314 -0.489128 0.104179 14 1 0 2.638403 -1.158664 0.967232 15 1 0 2.642143 -1.115914 -0.787541 16 1 0 3.518573 0.143323 0.134256 17 1 0 -1.104436 0.680493 1.272058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213653 0.000000 3 C 2.382056 1.510709 0.000000 4 H 2.995396 2.112899 1.096099 0.000000 5 H 3.149473 2.127736 1.092932 1.751037 0.000000 6 C 2.795256 2.540750 1.522803 2.156070 2.168975 7 O 2.803427 2.986702 2.423245 2.666651 3.369357 8 H 2.069202 2.582508 2.555679 2.906453 3.569865 9 C 4.292832 3.874350 2.511336 2.773127 2.735204 10 H 4.698436 4.180633 2.758441 2.570086 3.063468 11 H 4.757025 4.165103 2.763748 3.139168 2.537315 12 H 4.879655 4.679875 3.456291 3.763030 3.742313 13 C 2.376221 1.501958 2.564719 2.881186 2.694251 14 H 2.993049 2.117379 2.900575 3.421823 2.631910 15 H 3.157313 2.142381 2.734740 2.649231 2.800153 16 H 2.532690 2.141055 3.479544 3.763543 3.739843 17 H 2.784630 2.751693 2.137564 3.049354 2.518147 6 7 8 9 10 6 C 0.000000 7 O 1.420915 0.000000 8 H 1.928668 0.964589 0.000000 9 C 1.513699 2.368226 3.198038 0.000000 10 H 2.147836 2.630965 3.512030 1.090904 0.000000 11 H 2.154506 3.324150 4.045468 1.089565 1.771738 12 H 2.148166 2.607188 3.480304 1.089052 1.769842 13 C 3.901860 4.445722 4.043057 5.063483 5.267551 14 H 4.184510 4.995525 4.670482 5.233688 5.568764 15 H 4.219175 4.746270 4.483555 5.172056 5.163573 16 H 4.680034 5.005614 4.426110 5.962529 6.175145 17 H 1.095953 2.060125 2.273913 2.143145 3.050570 11 12 13 14 15 11 H 0.000000 12 H 1.769938 0.000000 13 C 5.152146 5.976965 0.000000 14 H 5.105894 6.149283 1.092311 0.000000 15 H 5.244973 6.170275 1.089982 1.755298 0.000000 16 H 6.134915 6.812064 1.085947 1.778685 1.789837 17 H 2.483621 2.477809 4.089640 4.181418 4.637443 16 17 16 H 0.000000 17 H 4.791174 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2466603 1.6055261 1.3140966 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.2500824904 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.416159 1.522077 0.439892 2 C 2 1.9255 1.100 1.386941 0.343040 0.153585 3 C 3 1.9255 1.100 0.088731 -0.361714 -0.162981 4 H 4 1.4430 1.100 0.088438 -0.573886 -1.238349 5 H 5 1.4430 1.100 0.088192 -1.331993 0.340068 6 C 6 1.9255 1.100 -1.151371 0.442611 0.203263 7 O 7 1.7500 1.100 -1.206412 1.650955 -0.542307 8 H 8 1.4430 1.100 -0.404504 2.140720 -0.324349 9 C 9 1.9255 1.100 -2.421158 -0.329663 -0.084003 10 H 10 1.4430 1.100 -2.479998 -0.570552 -1.146350 11 H 11 1.4430 1.100 -2.443821 -1.257795 0.486268 12 H 12 1.4430 1.100 -3.292195 0.266090 0.185080 13 C 13 1.9255 1.100 2.636314 -0.489128 0.104179 14 H 14 1.4430 1.100 2.638403 -1.158664 0.967232 15 H 15 1.4430 1.100 2.642143 -1.115914 -0.787541 16 H 16 1.4430 1.100 3.518573 0.143323 0.134256 17 H 17 1.4430 1.100 -1.104436 0.680493 1.272058 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.45D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000179 -0.001743 0.002716 Rot= 1.000000 -0.000559 0.000669 -0.000069 Ang= -0.10 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5274828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1318. Iteration 1 A*A^-1 deviation from orthogonality is 1.53D-15 for 988 467. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1318. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1304 855. Error on total polarization charges = 0.01156 SCF Done: E(RM062X) = -347.000464303 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.12346891D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 9.82D-02 6.10D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 5.34D-03 9.58D-03. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 1.74D-04 1.75D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 2.05D-06 1.81D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 1.42D-08 1.37D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 6.96D-11 9.65D-07. 40 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 3.25D-13 5.71D-08. 1 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 1.33D-15 4.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 329 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63403 -19.62005 -10.64311 -10.59145 -10.54560 Alpha occ. eigenvalues -- -10.54113 -10.52490 -1.18721 -1.14331 -0.89768 Alpha occ. eigenvalues -- -0.85156 -0.79823 -0.68399 -0.62863 -0.60039 Alpha occ. eigenvalues -- -0.55719 -0.55422 -0.53096 -0.50082 -0.48239 Alpha occ. eigenvalues -- -0.46393 -0.45449 -0.44934 -0.43510 -0.42935 Alpha occ. eigenvalues -- -0.40498 -0.35195 -0.33425 Alpha virt. eigenvalues -- 0.01038 0.01352 0.03064 0.03330 0.04508 Alpha virt. eigenvalues -- 0.05497 0.06054 0.06936 0.08055 0.08551 Alpha virt. eigenvalues -- 0.09261 0.09670 0.11376 0.11879 0.12897 Alpha virt. eigenvalues -- 0.13569 0.14118 0.14915 0.15053 0.16445 Alpha virt. eigenvalues -- 0.17205 0.18278 0.18662 0.20073 0.21203 Alpha virt. eigenvalues -- 0.21351 0.21931 0.22758 0.22951 0.23698 Alpha virt. eigenvalues -- 0.24307 0.24772 0.25470 0.26230 0.26465 Alpha virt. eigenvalues -- 0.27021 0.27129 0.27583 0.28722 0.29265 Alpha virt. eigenvalues -- 0.29466 0.30242 0.30427 0.31120 0.31682 Alpha virt. eigenvalues -- 0.31838 0.32349 0.32631 0.33233 0.33934 Alpha virt. eigenvalues -- 0.34035 0.34638 0.35572 0.36512 0.37133 Alpha virt. eigenvalues -- 0.38101 0.38343 0.39316 0.39530 0.40284 Alpha virt. eigenvalues -- 0.40917 0.41066 0.41758 0.42742 0.43358 Alpha virt. eigenvalues -- 0.43934 0.44467 0.44915 0.45689 0.45847 Alpha virt. eigenvalues -- 0.46658 0.47310 0.47457 0.48375 0.49410 Alpha virt. eigenvalues -- 0.50228 0.50768 0.50891 0.51898 0.52457 Alpha virt. eigenvalues -- 0.53970 0.54468 0.55675 0.56369 0.57430 Alpha virt. eigenvalues -- 0.58118 0.59311 0.59888 0.61377 0.61806 Alpha virt. eigenvalues -- 0.62140 0.62836 0.63250 0.65501 0.66764 Alpha virt. eigenvalues -- 0.67573 0.67913 0.69088 0.69568 0.70585 Alpha virt. eigenvalues -- 0.70849 0.71162 0.71508 0.72215 0.73073 Alpha virt. eigenvalues -- 0.73940 0.74116 0.74688 0.76387 0.77048 Alpha virt. eigenvalues -- 0.77807 0.77919 0.78751 0.79909 0.80957 Alpha virt. eigenvalues -- 0.81479 0.81837 0.84213 0.84438 0.85679 Alpha virt. eigenvalues -- 0.87525 0.87825 0.90873 0.92471 0.92769 Alpha virt. eigenvalues -- 0.94665 0.95441 0.97457 0.98163 0.99841 Alpha virt. eigenvalues -- 1.01333 1.02337 1.04987 1.06168 1.08047 Alpha virt. eigenvalues -- 1.08297 1.08909 1.10830 1.13577 1.14425 Alpha virt. eigenvalues -- 1.15501 1.17088 1.17496 1.20166 1.22071 Alpha virt. eigenvalues -- 1.23041 1.23805 1.24424 1.25949 1.27516 Alpha virt. eigenvalues -- 1.28452 1.29528 1.30005 1.31261 1.32088 Alpha virt. eigenvalues -- 1.33891 1.34660 1.36214 1.37324 1.39196 Alpha virt. eigenvalues -- 1.39447 1.41460 1.43408 1.45076 1.47344 Alpha virt. eigenvalues -- 1.50450 1.51305 1.51886 1.52558 1.55638 Alpha virt. eigenvalues -- 1.58911 1.60432 1.61776 1.63309 1.64754 Alpha virt. eigenvalues -- 1.66219 1.66720 1.67062 1.68369 1.69042 Alpha virt. eigenvalues -- 1.69986 1.71409 1.72934 1.73687 1.76055 Alpha virt. eigenvalues -- 1.77963 1.79094 1.81786 1.86868 1.90556 Alpha virt. eigenvalues -- 1.91204 1.93485 1.95033 1.97535 1.98956 Alpha virt. eigenvalues -- 2.04877 2.06947 2.07780 2.09521 2.14359 Alpha virt. eigenvalues -- 2.15690 2.17866 2.19377 2.20793 2.23446 Alpha virt. eigenvalues -- 2.26436 2.31337 2.34093 2.36142 2.40926 Alpha virt. eigenvalues -- 2.42986 2.47947 2.51521 2.54181 2.56518 Alpha virt. eigenvalues -- 2.62331 2.65629 2.69726 2.71461 2.74155 Alpha virt. eigenvalues -- 2.76971 2.78077 2.79223 2.82600 2.83506 Alpha virt. eigenvalues -- 2.85127 2.86496 2.88741 2.89760 2.91786 Alpha virt. eigenvalues -- 2.93174 2.93911 2.95352 2.97854 2.99343 Alpha virt. eigenvalues -- 2.99847 3.00735 3.03684 3.05223 3.07191 Alpha virt. eigenvalues -- 3.07619 3.09600 3.11267 3.12372 3.12934 Alpha virt. eigenvalues -- 3.14650 3.15468 3.17455 3.19050 3.20430 Alpha virt. eigenvalues -- 3.22491 3.23207 3.24246 3.25854 3.28076 Alpha virt. eigenvalues -- 3.30226 3.30497 3.33790 3.34829 3.36720 Alpha virt. eigenvalues -- 3.38410 3.40190 3.42838 3.43116 3.44813 Alpha virt. eigenvalues -- 3.45213 3.47221 3.48338 3.49092 3.50392 Alpha virt. eigenvalues -- 3.52671 3.53805 3.54508 3.55316 3.56557 Alpha virt. eigenvalues -- 3.58270 3.59810 3.60901 3.62242 3.62357 Alpha virt. eigenvalues -- 3.64314 3.66599 3.67936 3.71464 3.73419 Alpha virt. eigenvalues -- 3.75802 3.78962 3.81294 3.85711 3.88299 Alpha virt. eigenvalues -- 3.89126 3.90602 3.91259 3.94303 3.95685 Alpha virt. eigenvalues -- 3.97672 3.97947 4.00670 4.01179 4.01617 Alpha virt. eigenvalues -- 4.02760 4.05781 4.07499 4.08756 4.10297 Alpha virt. eigenvalues -- 4.11104 4.12384 4.12921 4.14992 4.15599 Alpha virt. eigenvalues -- 4.17136 4.17632 4.19277 4.22664 4.23549 Alpha virt. eigenvalues -- 4.25609 4.26092 4.29452 4.30034 4.31721 Alpha virt. eigenvalues -- 4.35282 4.36216 4.39390 4.40885 4.42794 Alpha virt. eigenvalues -- 4.44352 4.48438 4.50972 4.52416 4.55322 Alpha virt. eigenvalues -- 4.59203 4.61244 4.61944 4.65493 4.67452 Alpha virt. eigenvalues -- 4.69983 4.72829 4.75381 4.76636 4.78122 Alpha virt. eigenvalues -- 4.81387 4.83015 4.85828 4.87026 4.89490 Alpha virt. eigenvalues -- 4.93555 5.00342 5.03891 5.04466 5.07959 Alpha virt. eigenvalues -- 5.08951 5.12676 5.14947 5.17505 5.19883 Alpha virt. eigenvalues -- 5.23000 5.23758 5.25550 5.26783 5.29091 Alpha virt. eigenvalues -- 5.31896 5.32649 5.34159 5.34699 5.36029 Alpha virt. eigenvalues -- 5.41347 5.42392 5.46884 5.47570 5.48735 Alpha virt. eigenvalues -- 5.56792 5.59379 5.60860 5.61668 5.65429 Alpha virt. eigenvalues -- 5.66500 5.69541 5.70985 5.73443 5.74935 Alpha virt. eigenvalues -- 5.79610 5.86159 5.98919 6.14399 6.27150 Alpha virt. eigenvalues -- 6.41168 6.52878 6.58194 6.59598 6.67511 Alpha virt. eigenvalues -- 6.75603 6.77902 6.90483 6.92220 6.97371 Alpha virt. eigenvalues -- 7.14955 7.23568 7.26765 7.43879 7.62493 Alpha virt. eigenvalues -- 23.38690 23.42809 23.63982 23.90624 23.92258 Alpha virt. eigenvalues -- 44.51652 44.64389 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.869429 -0.162516 0.087582 0.000410 -0.004803 0.002293 2 C -0.162516 5.677056 -0.084762 -0.019543 0.006199 0.043510 3 C 0.087582 -0.084762 6.802986 0.364810 0.159037 -0.171842 4 H 0.000410 -0.019543 0.364810 0.437957 -0.015383 -0.115408 5 H -0.004803 0.006199 0.159037 -0.015383 0.432061 0.007587 6 C 0.002293 0.043510 -0.171842 -0.115408 0.007587 5.987270 7 O -0.008952 -0.022222 0.090053 0.018235 -0.010314 -0.279212 8 H -0.035276 0.004814 -0.002962 0.019741 -0.004125 -0.016668 9 C 0.007403 -0.002155 0.004776 -0.018809 -0.000802 -0.264601 10 H -0.000659 0.004562 -0.027285 -0.001644 -0.008244 -0.047353 11 H -0.000356 0.005434 -0.008049 -0.005884 0.005708 -0.038145 12 H -0.000065 -0.001335 0.001648 0.000302 -0.001169 -0.036505 13 C -0.024044 -0.332141 -0.233051 -0.001946 -0.004140 -0.004069 14 H -0.010168 -0.015478 0.001178 -0.003506 -0.005730 0.000226 15 H -0.000306 -0.040390 -0.003840 -0.012541 0.008414 0.001309 16 H -0.011950 -0.041934 -0.002917 -0.000415 -0.001199 -0.000721 17 H -0.004819 0.014325 -0.071230 -0.005475 0.003241 0.357138 7 8 9 10 11 12 1 O -0.008952 -0.035276 0.007403 -0.000659 -0.000356 -0.000065 2 C -0.022222 0.004814 -0.002155 0.004562 0.005434 -0.001335 3 C 0.090053 -0.002962 0.004776 -0.027285 -0.008049 0.001648 4 H 0.018235 0.019741 -0.018809 -0.001644 -0.005884 0.000302 5 H -0.010314 -0.004125 -0.000802 -0.008244 0.005708 -0.001169 6 C -0.279212 -0.016668 -0.264601 -0.047353 -0.038145 -0.036505 7 O 8.764752 0.206014 0.045977 -0.008141 -0.002995 -0.009337 8 H 0.206014 0.494493 -0.022390 -0.000435 -0.001067 0.002797 9 C 0.045977 -0.022390 6.443341 0.406973 0.401703 0.409529 10 H -0.008141 -0.000435 0.406973 0.319322 0.021663 0.021403 11 H -0.002995 -0.001067 0.401703 0.021663 0.304135 0.023927 12 H -0.009337 0.002797 0.409529 0.021403 0.023927 0.303186 13 C 0.001832 0.007662 -0.006749 0.000502 0.000457 -0.000045 14 H 0.000114 -0.000400 -0.000107 -0.000012 0.000030 -0.000003 15 H -0.000458 -0.000604 0.000261 0.000050 -0.000013 0.000003 16 H 0.000156 0.000270 -0.000131 0.000028 -0.000008 -0.000004 17 H -0.119463 0.033894 -0.031061 0.000101 -0.005467 -0.005899 13 14 15 16 17 1 O -0.024044 -0.010168 -0.000306 -0.011950 -0.004819 2 C -0.332141 -0.015478 -0.040390 -0.041934 0.014325 3 C -0.233051 0.001178 -0.003840 -0.002917 -0.071230 4 H -0.001946 -0.003506 -0.012541 -0.000415 -0.005475 5 H -0.004140 -0.005730 0.008414 -0.001199 0.003241 6 C -0.004069 0.000226 0.001309 -0.000721 0.357138 7 O 0.001832 0.000114 -0.000458 0.000156 -0.119463 8 H 0.007662 -0.000400 -0.000604 0.000270 0.033894 9 C -0.006749 -0.000107 0.000261 -0.000131 -0.031061 10 H 0.000502 -0.000012 0.000050 0.000028 0.000101 11 H 0.000457 0.000030 -0.000013 -0.000008 -0.005467 12 H -0.000045 -0.000003 0.000003 -0.000004 -0.005899 13 C 6.585450 0.375896 0.389467 0.421049 -0.000740 14 H 0.375896 0.333072 0.010189 0.013830 -0.000310 15 H 0.389467 0.010189 0.335157 0.020684 0.000296 16 H 0.421049 0.013830 0.020684 0.328490 0.000123 17 H -0.000740 -0.000310 0.000296 0.000123 0.438012 Mulliken charges: 1 1 O -0.703202 2 C 0.966577 3 C -0.906132 4 H 0.359098 5 H 0.433663 6 C 0.575192 7 O -0.666039 8 H 0.314241 9 C -1.373159 10 H 0.319171 11 H 0.298927 12 H 0.291565 13 C -1.175388 14 H 0.301178 15 H 0.292323 16 H 0.274650 17 H 0.397336 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.703202 2 C 0.966577 3 C -0.113371 6 C 0.972528 7 O -0.351798 9 C -0.463496 13 C -0.307238 APT charges: 1 1 O -0.555790 2 C 1.027625 3 C -0.967513 4 H 0.426355 5 H 0.463137 6 C 0.517067 7 O -0.937606 8 H 0.587286 9 C -2.255394 10 H 0.432112 11 H 0.390916 12 H 0.753547 13 C -2.070652 14 H 0.438654 15 H 0.379842 16 H 0.779987 17 H 0.590428 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.555790 2 C 1.027625 3 C -0.078022 6 C 1.107495 7 O -0.350320 9 C -0.678819 13 C -0.472169 Electronic spatial extent (au): = 967.7858 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5736 Y= -4.4421 Z= 0.4680 Tot= 4.7358 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3802 YY= -48.6661 ZZ= -43.9064 XY= -1.0483 XZ= -3.1179 YZ= 0.0959 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9373 YY= -3.3485 ZZ= 1.4112 XY= -1.0483 XZ= -3.1179 YZ= 0.0959 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4951 YYY= -48.4368 ZZZ= -0.5235 XYY= -1.6988 XXY= -27.9243 XXZ= 1.5692 XZZ= -0.9142 YZZ= -17.7000 YYZ= 0.2365 XYZ= -6.0830 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.1325 YYYY= -290.6368 ZZZZ= -91.8241 XXXY= 8.1812 XXXZ= -37.3000 YYYX= 13.9227 YYYZ= -4.6954 ZZZX= -31.3706 ZZZY= 3.4680 XXYY= -219.7015 XXZZ= -163.1063 YYZZ= -66.0037 XXYZ= 0.8538 YYXZ= -20.5276 ZZXY= 3.8662 N-N= 3.172500824904D+02 E-N=-1.445114223029D+03 KE= 3.453255656834D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 77.952 0.240 85.968 1.269 2.098 73.462 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000008550 -0.000142888 0.000029635 2 6 0.000038767 0.000034364 0.000037693 3 6 -0.000019592 -0.000061561 -0.000002132 4 1 0.000003264 -0.000038478 0.000126369 5 1 -0.000011494 0.000073897 0.000047655 6 6 -0.000001730 0.000010230 0.000001932 7 8 0.000060404 -0.000038031 0.000013393 8 1 -0.000016965 -0.000011139 -0.000022388 9 6 -0.000032179 -0.000007229 -0.000017505 10 1 0.000017861 -0.000015709 0.000037767 11 1 -0.000024597 0.000047180 -0.000013421 12 1 0.000041765 -0.000013676 -0.000057811 13 6 -0.000049730 -0.000055744 -0.000015301 14 1 0.000027415 0.000059325 -0.000161789 15 1 -0.000024617 0.000120902 0.000047990 16 1 0.000004576 0.000015119 -0.000011658 17 1 -0.000021698 0.000023439 -0.000040429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161789 RMS 0.000050444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 40 Point Number: 90 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09977 NET REACTION COORDINATE UP TO THIS POINT = 8.98379 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.413590 1.518810 0.454834 2 6 0 1.386053 0.341721 0.160781 3 6 0 0.088058 -0.365091 -0.151957 4 1 0 0.090139 -0.589474 -1.224687 5 1 0 0.086216 -1.329835 0.361817 6 6 0 -1.152484 0.443236 0.203114 7 8 0 -1.201660 1.647084 -0.550193 8 1 0 -0.402475 2.139135 -0.327774 9 6 0 -2.421860 -0.328793 -0.086644 10 1 0 -2.474654 -0.576705 -1.147678 11 1 0 -2.449612 -1.253076 0.489580 12 1 0 -3.293456 0.270212 0.173051 13 6 0 2.637654 -0.486054 0.096659 14 1 0 2.646161 -1.166023 0.951265 15 1 0 2.641289 -1.101726 -0.802671 16 1 0 3.518013 0.148906 0.129927 17 1 0 -1.110972 0.687673 1.270575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213575 0.000000 3 C 2.382082 1.510689 0.000000 4 H 3.002861 2.113301 1.095949 0.000000 5 H 3.144098 2.126991 1.093022 1.750756 0.000000 6 C 2.793736 2.540920 1.522633 2.156205 2.168720 7 O 2.804650 2.984245 2.422976 2.669434 3.369337 8 H 2.072527 2.582289 2.557867 2.914177 3.570449 9 C 4.291563 3.874405 2.511030 2.770061 2.737452 10 H 4.698688 4.178592 2.757487 2.565981 3.066567 11 H 4.754881 4.166991 2.764029 3.135190 2.540205 12 H 4.877979 4.680072 3.455991 3.760511 3.744057 13 C 2.376153 1.501941 2.564544 2.871670 2.700391 14 H 2.995665 2.118025 2.898704 3.405940 2.632034 15 H 3.155277 2.141821 2.735882 2.636070 2.817173 16 H 2.531956 2.140884 3.479691 3.759057 3.744019 17 H 2.780223 2.754354 2.137658 3.049608 2.515838 6 7 8 9 10 6 C 0.000000 7 O 1.420964 0.000000 8 H 1.928842 0.964511 0.000000 9 C 1.513705 2.368091 3.197926 0.000000 10 H 2.147801 2.631109 3.513112 1.090890 0.000000 11 H 2.154548 3.324070 4.045484 1.089543 1.771643 12 H 2.148162 2.606620 3.478717 1.089003 1.769754 13 C 3.903852 4.439485 4.039077 5.065276 5.262347 14 H 4.192750 4.997366 4.674847 5.240520 5.565573 15 H 4.217965 4.731591 4.471376 5.171614 5.154372 16 H 4.680335 4.998241 4.420490 5.962985 6.170158 17 H 1.095876 2.060070 2.272319 2.143286 3.050611 11 12 13 14 15 11 H 0.000000 12 H 1.769935 0.000000 13 C 5.159747 5.979619 0.000000 14 H 5.117386 6.160149 1.092146 0.000000 15 H 5.254531 6.168909 1.089890 1.755121 0.000000 16 H 6.140640 6.812686 1.085961 1.778697 1.789543 17 H 2.483630 2.478319 4.099746 4.201690 4.645402 16 17 16 H 0.000000 17 H 4.797797 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2489612 1.6046986 1.3152890 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.2664212629 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.413590 1.518810 0.454834 2 C 2 1.9255 1.100 1.386053 0.341721 0.160781 3 C 3 1.9255 1.100 0.088058 -0.365091 -0.151957 4 H 4 1.4430 1.100 0.090139 -0.589474 -1.224687 5 H 5 1.4430 1.100 0.086216 -1.329835 0.361817 6 C 6 1.9255 1.100 -1.152484 0.443236 0.203114 7 O 7 1.7500 1.100 -1.201660 1.647084 -0.550193 8 H 8 1.4430 1.100 -0.402475 2.139135 -0.327774 9 C 9 1.9255 1.100 -2.421860 -0.328793 -0.086644 10 H 10 1.4430 1.100 -2.474654 -0.576705 -1.147678 11 H 11 1.4430 1.100 -2.449612 -1.253076 0.489580 12 H 12 1.4430 1.100 -3.293456 0.270212 0.173051 13 C 13 1.9255 1.100 2.637654 -0.486054 0.096659 14 H 14 1.4430 1.100 2.646161 -1.166023 0.951265 15 H 15 1.4430 1.100 2.641289 -1.101726 -0.802671 16 H 16 1.4430 1.100 3.518013 0.148906 0.129927 17 H 17 1.4430 1.100 -1.110972 0.687673 1.270575 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.44D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000270 -0.001720 0.002567 Rot= 1.000000 -0.000199 0.000577 -0.000061 Ang= -0.07 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5306700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1316. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1152 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1316. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1319 932. Error on total polarization charges = 0.01152 SCF Done: E(RM062X) = -347.000480262 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.12295797D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63400 -19.62016 -10.64305 -10.59140 -10.54557 Alpha occ. eigenvalues -- -10.54106 -10.52490 -1.18720 -1.14338 -0.89769 Alpha occ. eigenvalues -- -0.85160 -0.79820 -0.68401 -0.62853 -0.60042 Alpha occ. eigenvalues -- -0.55721 -0.55428 -0.53112 -0.50073 -0.48224 Alpha occ. eigenvalues -- -0.46400 -0.45441 -0.44938 -0.43501 -0.42951 Alpha occ. eigenvalues -- -0.40483 -0.35205 -0.33430 Alpha virt. eigenvalues -- 0.01046 0.01343 0.03062 0.03327 0.04514 Alpha virt. eigenvalues -- 0.05491 0.06062 0.06939 0.08052 0.08559 Alpha virt. eigenvalues -- 0.09262 0.09663 0.11376 0.11889 0.12895 Alpha virt. eigenvalues -- 0.13565 0.14134 0.14919 0.15065 0.16411 Alpha virt. eigenvalues -- 0.17186 0.18257 0.18704 0.20053 0.21195 Alpha virt. eigenvalues -- 0.21367 0.21948 0.22763 0.22953 0.23714 Alpha virt. eigenvalues -- 0.24317 0.24780 0.25489 0.26244 0.26450 Alpha virt. eigenvalues -- 0.27022 0.27116 0.27573 0.28724 0.29255 Alpha virt. eigenvalues -- 0.29486 0.30242 0.30429 0.31087 0.31666 Alpha virt. eigenvalues -- 0.31819 0.32378 0.32649 0.33229 0.33886 Alpha virt. eigenvalues -- 0.34017 0.34628 0.35555 0.36537 0.37156 Alpha virt. eigenvalues -- 0.38148 0.38360 0.39311 0.39573 0.40311 Alpha virt. eigenvalues -- 0.40961 0.41021 0.41719 0.42689 0.43361 Alpha virt. eigenvalues -- 0.43927 0.44417 0.44901 0.45686 0.45838 Alpha virt. eigenvalues -- 0.46603 0.47324 0.47622 0.48401 0.49462 Alpha virt. eigenvalues -- 0.50257 0.50774 0.50946 0.51897 0.52473 Alpha virt. eigenvalues -- 0.54028 0.54459 0.55684 0.56289 0.57372 Alpha virt. eigenvalues -- 0.58197 0.59398 0.59888 0.61442 0.61734 Alpha virt. eigenvalues -- 0.62125 0.62862 0.63321 0.65444 0.66716 Alpha virt. eigenvalues -- 0.67595 0.67992 0.69034 0.69576 0.70569 Alpha virt. eigenvalues -- 0.70728 0.71128 0.71492 0.72215 0.73128 Alpha virt. eigenvalues -- 0.73862 0.74127 0.74734 0.76470 0.77107 Alpha virt. eigenvalues -- 0.77765 0.77943 0.78717 0.79965 0.80966 Alpha virt. eigenvalues -- 0.81422 0.81800 0.84202 0.84406 0.85732 Alpha virt. eigenvalues -- 0.87511 0.87795 0.90806 0.92527 0.92692 Alpha virt. eigenvalues -- 0.94689 0.95488 0.97568 0.98195 0.99950 Alpha virt. eigenvalues -- 1.01380 1.02216 1.05004 1.06234 1.08115 Alpha virt. eigenvalues -- 1.08277 1.08871 1.10836 1.13656 1.14424 Alpha virt. eigenvalues -- 1.15528 1.17010 1.17416 1.20184 1.22098 Alpha virt. eigenvalues -- 1.22955 1.23852 1.24422 1.26070 1.27603 Alpha virt. eigenvalues -- 1.28447 1.29567 1.30027 1.31244 1.32133 Alpha virt. eigenvalues -- 1.33766 1.34513 1.36163 1.37361 1.39156 Alpha virt. eigenvalues -- 1.39400 1.41402 1.43400 1.45009 1.47391 Alpha virt. eigenvalues -- 1.50519 1.51267 1.51901 1.52574 1.55642 Alpha virt. eigenvalues -- 1.58974 1.60486 1.61881 1.63319 1.64798 Alpha virt. eigenvalues -- 1.66320 1.66706 1.67202 1.68319 1.68998 Alpha virt. eigenvalues -- 1.69981 1.71387 1.72986 1.73674 1.76083 Alpha virt. eigenvalues -- 1.78012 1.79068 1.81665 1.86825 1.90606 Alpha virt. eigenvalues -- 1.91167 1.93490 1.95033 1.97552 1.98953 Alpha virt. eigenvalues -- 2.04798 2.06998 2.07693 2.09548 2.14244 Alpha virt. eigenvalues -- 2.15794 2.17792 2.19480 2.20731 2.23437 Alpha virt. eigenvalues -- 2.26353 2.31314 2.34024 2.36128 2.40916 Alpha virt. eigenvalues -- 2.42940 2.47937 2.51528 2.54180 2.56660 Alpha virt. eigenvalues -- 2.62216 2.65600 2.69945 2.71354 2.74174 Alpha virt. eigenvalues -- 2.76962 2.78224 2.79207 2.82774 2.83516 Alpha virt. eigenvalues -- 2.85188 2.86417 2.88767 2.89813 2.91660 Alpha virt. eigenvalues -- 2.93004 2.93927 2.95355 2.97943 2.99320 Alpha virt. eigenvalues -- 2.99897 3.00814 3.03697 3.05154 3.07114 Alpha virt. eigenvalues -- 3.07640 3.09661 3.11374 3.12397 3.12972 Alpha virt. eigenvalues -- 3.14564 3.15537 3.17406 3.19075 3.20418 Alpha virt. eigenvalues -- 3.22456 3.23090 3.24329 3.25756 3.28096 Alpha virt. eigenvalues -- 3.30247 3.30590 3.33907 3.34763 3.36765 Alpha virt. eigenvalues -- 3.38354 3.40168 3.42913 3.43049 3.44869 Alpha virt. eigenvalues -- 3.45222 3.47232 3.48391 3.49065 3.50388 Alpha virt. eigenvalues -- 3.52597 3.53707 3.54546 3.55291 3.56597 Alpha virt. eigenvalues -- 3.58227 3.59871 3.61004 3.62253 3.62323 Alpha virt. eigenvalues -- 3.64261 3.66594 3.67941 3.71624 3.73410 Alpha virt. eigenvalues -- 3.75787 3.79064 3.81254 3.85724 3.88345 Alpha virt. eigenvalues -- 3.89174 3.90735 3.91266 3.94263 3.95647 Alpha virt. eigenvalues -- 3.97601 3.97907 4.00702 4.01291 4.01626 Alpha virt. eigenvalues -- 4.02994 4.05765 4.07504 4.08770 4.10277 Alpha virt. eigenvalues -- 4.11007 4.12381 4.12980 4.15022 4.15616 Alpha virt. eigenvalues -- 4.17091 4.17685 4.19439 4.22622 4.23607 Alpha virt. eigenvalues -- 4.25554 4.26107 4.29388 4.30020 4.31603 Alpha virt. eigenvalues -- 4.35448 4.36347 4.39453 4.40904 4.42972 Alpha virt. eigenvalues -- 4.44301 4.48482 4.51051 4.52355 4.55241 Alpha virt. eigenvalues -- 4.59056 4.61117 4.61954 4.65338 4.67519 Alpha virt. eigenvalues -- 4.70034 4.72798 4.75318 4.76578 4.78112 Alpha virt. eigenvalues -- 4.81459 4.82995 4.85942 4.87112 4.89512 Alpha virt. eigenvalues -- 4.93650 5.00308 5.03848 5.04541 5.08086 Alpha virt. eigenvalues -- 5.08983 5.12723 5.14987 5.17480 5.19905 Alpha virt. eigenvalues -- 5.23003 5.23757 5.25496 5.26793 5.29270 Alpha virt. eigenvalues -- 5.31851 5.32687 5.34076 5.34654 5.36000 Alpha virt. eigenvalues -- 5.41371 5.42542 5.46798 5.47684 5.48788 Alpha virt. eigenvalues -- 5.56799 5.59326 5.60902 5.61892 5.65500 Alpha virt. eigenvalues -- 5.66539 5.69520 5.70897 5.73438 5.75041 Alpha virt. eigenvalues -- 5.79535 5.86151 5.98896 6.14366 6.27346 Alpha virt. eigenvalues -- 6.41129 6.52873 6.58265 6.59663 6.67591 Alpha virt. eigenvalues -- 6.75619 6.77713 6.90480 6.92092 6.97362 Alpha virt. eigenvalues -- 7.14995 7.23621 7.26731 7.43862 7.62457 Alpha virt. eigenvalues -- 23.38763 23.42724 23.64245 23.90647 23.92281 Alpha virt. eigenvalues -- 44.51630 44.64440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.869357 -0.166504 0.089854 0.000023 -0.004705 0.001404 2 C -0.166504 5.686053 -0.088849 -0.019863 0.004855 0.044644 3 C 0.089854 -0.088849 6.813190 0.365110 0.153111 -0.168557 4 H 0.000023 -0.019863 0.365110 0.438273 -0.017006 -0.113437 5 H -0.004705 0.004855 0.153111 -0.017006 0.438641 0.007653 6 C 0.001404 0.044644 -0.168557 -0.113437 0.007653 5.980178 7 O -0.008779 -0.022865 0.092621 0.017575 -0.010292 -0.280251 8 H -0.033703 0.004672 -0.003751 0.019557 -0.004130 -0.015956 9 C 0.007503 -0.002692 0.005320 -0.020331 -0.000725 -0.264277 10 H -0.000638 0.004549 -0.027492 -0.001672 -0.008089 -0.047809 11 H -0.000392 0.005598 -0.007954 -0.005786 0.005570 -0.038134 12 H -0.000064 -0.001325 0.001354 0.000267 -0.001231 -0.036166 13 C -0.022578 -0.333099 -0.238730 -0.001482 -0.002304 -0.003406 14 H -0.010402 -0.015668 0.001788 -0.003514 -0.006245 0.000240 15 H -0.000628 -0.039694 -0.003040 -0.012791 0.008356 0.001491 16 H -0.011980 -0.041322 -0.003016 -0.000250 -0.001331 -0.000738 17 H -0.005247 0.015407 -0.070717 -0.005192 0.002600 0.356835 7 8 9 10 11 12 1 O -0.008779 -0.033703 0.007503 -0.000638 -0.000392 -0.000064 2 C -0.022865 0.004672 -0.002692 0.004549 0.005598 -0.001325 3 C 0.092621 -0.003751 0.005320 -0.027492 -0.007954 0.001354 4 H 0.017575 0.019557 -0.020331 -0.001672 -0.005786 0.000267 5 H -0.010292 -0.004130 -0.000725 -0.008089 0.005570 -0.001231 6 C -0.280251 -0.015956 -0.264277 -0.047809 -0.038134 -0.036166 7 O 8.764376 0.206828 0.045747 -0.008121 -0.002984 -0.009251 8 H 0.206828 0.493454 -0.022332 -0.000444 -0.001060 0.002758 9 C 0.045747 -0.022332 6.444198 0.407482 0.401263 0.409476 10 H -0.008121 -0.000444 0.407482 0.319416 0.021628 0.021406 11 H -0.002984 -0.001060 0.401263 0.021628 0.304326 0.023882 12 H -0.009251 0.002758 0.409476 0.021406 0.023882 0.303274 13 C 0.001954 0.007446 -0.006733 0.000476 0.000488 -0.000041 14 H 0.000113 -0.000405 -0.000089 -0.000010 0.000026 -0.000003 15 H -0.000467 -0.000615 0.000248 0.000050 -0.000014 0.000002 16 H 0.000159 0.000272 -0.000129 0.000028 -0.000008 -0.000004 17 H -0.120063 0.034236 -0.031378 0.000184 -0.005425 -0.005847 13 14 15 16 17 1 O -0.022578 -0.010402 -0.000628 -0.011980 -0.005247 2 C -0.333099 -0.015668 -0.039694 -0.041322 0.015407 3 C -0.238730 0.001788 -0.003040 -0.003016 -0.070717 4 H -0.001482 -0.003514 -0.012791 -0.000250 -0.005192 5 H -0.002304 -0.006245 0.008356 -0.001331 0.002600 6 C -0.003406 0.000240 0.001491 -0.000738 0.356835 7 O 0.001954 0.000113 -0.000467 0.000159 -0.120063 8 H 0.007446 -0.000405 -0.000615 0.000272 0.034236 9 C -0.006733 -0.000089 0.000248 -0.000129 -0.031378 10 H 0.000476 -0.000010 0.000050 0.000028 0.000184 11 H 0.000488 0.000026 -0.000014 -0.000008 -0.005425 12 H -0.000041 -0.000003 0.000002 -0.000004 -0.005847 13 C 6.586943 0.375620 0.389028 0.421106 -0.000705 14 H 0.375620 0.332906 0.010046 0.014177 -0.000296 15 H 0.389028 0.010046 0.335929 0.020278 0.000290 16 H 0.421106 0.014177 0.020278 0.328999 0.000106 17 H -0.000705 -0.000296 0.000290 0.000106 0.437402 Mulliken charges: 1 1 O -0.702521 2 C 0.966102 3 C -0.910242 4 H 0.360519 5 H 0.435272 6 C 0.576286 7 O -0.666300 8 H 0.313173 9 C -1.372550 10 H 0.319054 11 H 0.298976 12 H 0.291510 13 C -1.173985 14 H 0.301715 15 H 0.291530 16 H 0.273652 17 H 0.397810 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.702521 2 C 0.966102 3 C -0.114451 6 C 0.974096 7 O -0.353128 9 C -0.463010 13 C -0.307087 Electronic spatial extent (au): = 967.4445 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5641 Y= -4.4273 Z= 0.4635 Tot= 4.7183 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3312 YY= -48.6062 ZZ= -43.9668 XY= -1.0619 XZ= -3.1792 YZ= 0.0686 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9702 YY= -3.3048 ZZ= 1.3346 XY= -1.0619 XZ= -3.1792 YZ= 0.0686 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4343 YYY= -48.1746 ZZZ= -0.7117 XYY= -1.7385 XXY= -27.7592 XXZ= 1.4439 XZZ= -0.9327 YZZ= -17.7709 YYZ= 0.1394 XYZ= -6.1709 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -848.9187 YYYY= -289.6078 ZZZZ= -92.5247 XXXY= 7.9667 XXXZ= -37.6143 YYYX= 13.7113 YYYZ= -5.0857 ZZZX= -31.8010 ZZZY= 3.2806 XXYY= -219.2323 XXZZ= -163.2940 YYZZ= -66.0127 XXYZ= 0.6563 YYXZ= -20.7105 ZZXY= 3.8019 N-N= 3.172664212629D+02 E-N=-1.445149009875D+03 KE= 3.453266210402D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 77.932 0.250 85.941 1.227 2.177 73.486 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000001665 -0.000057520 0.000020180 2 6 0.000017258 0.000007974 0.000020093 3 6 -0.000010752 -0.000036935 0.000005993 4 1 0.000000347 -0.000027957 0.000077222 5 1 -0.000006665 0.000044648 0.000037464 6 6 0.000002124 0.000007818 0.000001708 7 8 0.000034921 -0.000025908 0.000004943 8 1 -0.000005035 -0.000007118 -0.000019017 9 6 -0.000020300 -0.000006582 -0.000011671 10 1 0.000011400 -0.000012102 0.000024464 11 1 -0.000015841 0.000031975 -0.000003556 12 1 0.000020415 -0.000006439 -0.000035654 13 6 -0.000016630 -0.000026302 -0.000006529 14 1 0.000014824 0.000022902 -0.000092852 15 1 -0.000008659 0.000068004 0.000007319 16 1 -0.000005255 0.000006639 -0.000003804 17 1 -0.000013819 0.000016900 -0.000026301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092852 RMS 0.000027821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 40 Point Number: 91 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09970 NET REACTION COORDINATE UP TO THIS POINT = 9.08348 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.411417 1.516404 0.466277 2 6 0 1.385300 0.340665 0.166811 3 6 0 0.087370 -0.368438 -0.141003 4 1 0 0.091331 -0.605715 -1.210927 5 1 0 0.084344 -1.327233 0.384171 6 6 0 -1.153453 0.444177 0.202783 7 8 0 -1.197213 1.642803 -0.559330 8 1 0 -0.400341 2.137101 -0.333827 9 6 0 -2.422543 -0.327955 -0.088065 10 1 0 -2.469851 -0.583876 -1.147504 11 1 0 -2.455016 -1.247829 0.494990 12 1 0 -3.294606 0.274454 0.162157 13 6 0 2.638899 -0.483190 0.089648 14 1 0 2.651883 -1.174784 0.934897 15 1 0 2.641768 -1.086623 -0.818161 16 1 0 3.517517 0.153906 0.128432 17 1 0 -1.116806 0.696133 1.268651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213558 0.000000 3 C 2.382125 1.510695 0.000000 4 H 3.009822 2.113801 1.095926 0.000000 5 H 3.139130 2.126409 1.093208 1.750707 0.000000 6 C 2.792429 2.541117 1.522555 2.156464 2.168625 7 O 2.805850 2.981981 2.422858 2.672220 3.369524 8 H 2.075547 2.581924 2.559838 2.921316 3.571001 9 C 4.290479 3.874492 2.510798 2.767225 2.739717 10 H 4.698905 4.176648 2.756599 2.562061 3.069612 11 H 4.753011 4.168818 2.764334 3.131509 2.543017 12 H 4.876636 4.680376 3.455861 3.758274 3.745930 13 C 2.376329 1.502066 2.564502 2.862973 2.706456 14 H 3.000142 2.119145 2.895597 3.388927 2.630360 15 H 3.152665 2.141504 2.738482 2.624932 2.836179 16 H 2.531047 2.140725 3.480136 3.756282 3.747779 17 H 2.776430 2.756981 2.137867 3.050035 2.513778 6 7 8 9 10 6 C 0.000000 7 O 1.421068 0.000000 8 H 1.929021 0.964463 0.000000 9 C 1.513727 2.367997 3.197844 0.000000 10 H 2.147806 2.631284 3.514067 1.090938 0.000000 11 H 2.154608 3.324065 4.045538 1.089575 1.771677 12 H 2.148253 2.606142 3.477388 1.089037 1.769792 13 C 3.905733 4.433596 4.035125 5.066940 5.257377 14 H 4.199715 4.998704 4.679136 5.245319 5.560371 15 H 4.217746 4.717471 4.458857 5.172608 5.146831 16 H 4.680571 4.991844 4.415468 5.963504 6.166110 17 H 1.095856 2.060136 2.271045 2.143451 3.050731 11 12 13 14 15 11 H 0.000000 12 H 1.770038 0.000000 13 C 5.166909 5.982120 0.000000 14 H 5.126331 6.169128 1.092208 0.000000 15 H 5.265697 6.168800 1.090073 1.755303 0.000000 16 H 6.145761 6.813273 1.085985 1.779080 1.789381 17 H 2.483615 2.478901 4.109279 4.220751 4.654019 16 17 16 H 0.000000 17 H 4.803235 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2501476 1.6038803 1.3163935 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.2689684512 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.411417 1.516404 0.466277 2 C 2 1.9255 1.100 1.385300 0.340665 0.166811 3 C 3 1.9255 1.100 0.087370 -0.368438 -0.141003 4 H 4 1.4430 1.100 0.091331 -0.605715 -1.210927 5 H 5 1.4430 1.100 0.084344 -1.327233 0.384171 6 C 6 1.9255 1.100 -1.153453 0.444177 0.202783 7 O 7 1.7500 1.100 -1.197213 1.642803 -0.559330 8 H 8 1.4430 1.100 -0.400341 2.137101 -0.333827 9 C 9 1.9255 1.100 -2.422543 -0.327955 -0.088065 10 H 10 1.4430 1.100 -2.469851 -0.583876 -1.147504 11 H 11 1.4430 1.100 -2.455016 -1.247829 0.494990 12 H 12 1.4430 1.100 -3.294606 0.274454 0.162157 13 C 13 1.9255 1.100 2.638899 -0.483190 0.089648 14 H 14 1.4430 1.100 2.651883 -1.174784 0.934897 15 H 15 1.4430 1.100 2.641768 -1.086623 -0.818161 16 H 16 1.4430 1.100 3.517517 0.153906 0.128432 17 H 17 1.4430 1.100 -1.116806 0.696133 1.268651 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.42D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000282 -0.001560 0.002366 Rot= 1.000000 0.000406 0.000423 -0.000032 Ang= 0.07 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5266875. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1324 390. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 120. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1318 883. Error on total polarization charges = 0.01149 SCF Done: E(RM062X) = -347.000490195 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.12091281D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63399 -19.62026 -10.64303 -10.59137 -10.54557 Alpha occ. eigenvalues -- -10.54105 -10.52492 -1.18718 -1.14343 -0.89766 Alpha occ. eigenvalues -- -0.85159 -0.79815 -0.68402 -0.62844 -0.60043 Alpha occ. eigenvalues -- -0.55722 -0.55433 -0.53124 -0.50063 -0.48210 Alpha occ. eigenvalues -- -0.46404 -0.45432 -0.44941 -0.43492 -0.42967 Alpha occ. eigenvalues -- -0.40470 -0.35215 -0.33436 Alpha virt. eigenvalues -- 0.01050 0.01334 0.03061 0.03325 0.04520 Alpha virt. eigenvalues -- 0.05485 0.06070 0.06942 0.08050 0.08564 Alpha virt. eigenvalues -- 0.09263 0.09658 0.11370 0.11900 0.12897 Alpha virt. eigenvalues -- 0.13559 0.14150 0.14916 0.15084 0.16378 Alpha virt. eigenvalues -- 0.17167 0.18230 0.18746 0.20026 0.21187 Alpha virt. eigenvalues -- 0.21382 0.21966 0.22763 0.22954 0.23726 Alpha virt. eigenvalues -- 0.24331 0.24786 0.25509 0.26250 0.26438 Alpha virt. eigenvalues -- 0.27021 0.27104 0.27565 0.28721 0.29244 Alpha virt. eigenvalues -- 0.29504 0.30244 0.30433 0.31055 0.31649 Alpha virt. eigenvalues -- 0.31798 0.32405 0.32662 0.33221 0.33841 Alpha virt. eigenvalues -- 0.33994 0.34622 0.35536 0.36560 0.37169 Alpha virt. eigenvalues -- 0.38192 0.38385 0.39302 0.39613 0.40324 Alpha virt. eigenvalues -- 0.40981 0.41013 0.41680 0.42634 0.43363 Alpha virt. eigenvalues -- 0.43907 0.44363 0.44887 0.45684 0.45825 Alpha virt. eigenvalues -- 0.46554 0.47343 0.47762 0.48445 0.49519 Alpha virt. eigenvalues -- 0.50279 0.50759 0.51049 0.51892 0.52493 Alpha virt. eigenvalues -- 0.54087 0.54447 0.55674 0.56208 0.57308 Alpha virt. eigenvalues -- 0.58284 0.59469 0.59903 0.61466 0.61666 Alpha virt. eigenvalues -- 0.62139 0.62898 0.63393 0.65377 0.66667 Alpha virt. eigenvalues -- 0.67587 0.68054 0.68983 0.69578 0.70547 Alpha virt. eigenvalues -- 0.70587 0.71087 0.71482 0.72219 0.73180 Alpha virt. eigenvalues -- 0.73793 0.74151 0.74772 0.76519 0.77168 Alpha virt. eigenvalues -- 0.77709 0.77990 0.78681 0.80004 0.80980 Alpha virt. eigenvalues -- 0.81366 0.81777 0.84180 0.84368 0.85791 Alpha virt. eigenvalues -- 0.87512 0.87756 0.90743 0.92544 0.92661 Alpha virt. eigenvalues -- 0.94717 0.95531 0.97657 0.98228 1.00058 Alpha virt. eigenvalues -- 1.01407 1.02117 1.05032 1.06335 1.08164 Alpha virt. eigenvalues -- 1.08261 1.08840 1.10835 1.13755 1.14418 Alpha virt. eigenvalues -- 1.15541 1.16932 1.17323 1.20192 1.22105 Alpha virt. eigenvalues -- 1.22895 1.23909 1.24415 1.26177 1.27674 Alpha virt. eigenvalues -- 1.28433 1.29567 1.30053 1.31193 1.32171 Alpha virt. eigenvalues -- 1.33637 1.34370 1.36115 1.37391 1.39129 Alpha virt. eigenvalues -- 1.39351 1.41339 1.43391 1.44929 1.47448 Alpha virt. eigenvalues -- 1.50552 1.51212 1.51970 1.52603 1.55623 Alpha virt. eigenvalues -- 1.59024 1.60560 1.61964 1.63331 1.64819 Alpha virt. eigenvalues -- 1.66407 1.66674 1.67334 1.68253 1.68947 Alpha virt. eigenvalues -- 1.69984 1.71351 1.73022 1.73653 1.76120 Alpha virt. eigenvalues -- 1.78046 1.79031 1.81560 1.86774 1.90650 Alpha virt. eigenvalues -- 1.91117 1.93492 1.95031 1.97586 1.98952 Alpha virt. eigenvalues -- 2.04721 2.07018 2.07619 2.09588 2.14121 Alpha virt. eigenvalues -- 2.15892 2.17723 2.19564 2.20661 2.23417 Alpha virt. eigenvalues -- 2.26264 2.31265 2.33978 2.36125 2.40876 Alpha virt. eigenvalues -- 2.42887 2.47921 2.51531 2.54202 2.56788 Alpha virt. eigenvalues -- 2.62080 2.65578 2.70148 2.71245 2.74174 Alpha virt. eigenvalues -- 2.76943 2.78368 2.79222 2.82821 2.83586 Alpha virt. eigenvalues -- 2.85231 2.86355 2.88795 2.89887 2.91504 Alpha virt. eigenvalues -- 2.92838 2.93940 2.95404 2.98011 2.99293 Alpha virt. eigenvalues -- 2.99930 3.00920 3.03737 3.05105 3.07057 Alpha virt. eigenvalues -- 3.07653 3.09706 3.11477 3.12429 3.13013 Alpha virt. eigenvalues -- 3.14466 3.15584 3.17361 3.19104 3.20405 Alpha virt. eigenvalues -- 3.22385 3.23014 3.24397 3.25668 3.28120 Alpha virt. eigenvalues -- 3.30257 3.30688 3.33953 3.34741 3.36798 Alpha virt. eigenvalues -- 3.38313 3.40122 3.42901 3.43051 3.44917 Alpha virt. eigenvalues -- 3.45211 3.47256 3.48412 3.49031 3.50376 Alpha virt. eigenvalues -- 3.52505 3.53594 3.54589 3.55257 3.56620 Alpha virt. eigenvalues -- 3.58174 3.59896 3.61082 3.62158 3.62394 Alpha virt. eigenvalues -- 3.64205 3.66589 3.67933 3.71757 3.73383 Alpha virt. eigenvalues -- 3.75768 3.79161 3.81212 3.85726 3.88318 Alpha virt. eigenvalues -- 3.89289 3.90857 3.91253 3.94210 3.95605 Alpha virt. eigenvalues -- 3.97509 3.97879 4.00707 4.01351 4.01631 Alpha virt. eigenvalues -- 4.03240 4.05713 4.07489 4.08796 4.10235 Alpha virt. eigenvalues -- 4.10883 4.12364 4.13024 4.14981 4.15645 Alpha virt. eigenvalues -- 4.17021 4.17701 4.19569 4.22558 4.23622 Alpha virt. eigenvalues -- 4.25476 4.26112 4.29298 4.30004 4.31505 Alpha virt. eigenvalues -- 4.35574 4.36448 4.39507 4.40944 4.43139 Alpha virt. eigenvalues -- 4.44206 4.48514 4.51107 4.52251 4.55177 Alpha virt. eigenvalues -- 4.58881 4.60979 4.61930 4.65169 4.67607 Alpha virt. eigenvalues -- 4.70057 4.72736 4.75229 4.76480 4.78086 Alpha virt. eigenvalues -- 4.81507 4.82966 4.86055 4.87188 4.89503 Alpha virt. eigenvalues -- 4.93719 5.00263 5.03791 5.04609 5.08190 Alpha virt. eigenvalues -- 5.08977 5.12762 5.14967 5.17403 5.19908 Alpha virt. eigenvalues -- 5.22970 5.23745 5.25438 5.26776 5.29439 Alpha virt. eigenvalues -- 5.31771 5.32695 5.33947 5.34589 5.35958 Alpha virt. eigenvalues -- 5.41376 5.42692 5.46647 5.47798 5.48822 Alpha virt. eigenvalues -- 5.56783 5.59231 5.60904 5.62137 5.65564 Alpha virt. eigenvalues -- 5.66564 5.69450 5.70798 5.73412 5.75132 Alpha virt. eigenvalues -- 5.79439 5.86131 5.98856 6.14328 6.27498 Alpha virt. eigenvalues -- 6.41072 6.52854 6.58302 6.59702 6.67652 Alpha virt. eigenvalues -- 6.75627 6.77535 6.90447 6.91977 6.97339 Alpha virt. eigenvalues -- 7.15037 7.23670 7.26696 7.43838 7.62415 Alpha virt. eigenvalues -- 23.38794 23.42600 23.64447 23.90571 23.92253 Alpha virt. eigenvalues -- 44.51597 44.64481 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.869043 -0.169622 0.091228 -0.000367 -0.004631 0.000844 2 C -0.169622 5.692933 -0.090846 -0.020298 0.003331 0.046079 3 C 0.091228 -0.090846 6.821764 0.365158 0.148320 -0.165902 4 H -0.000367 -0.020298 0.365158 0.438782 -0.018585 -0.111677 5 H -0.004631 0.003331 0.148320 -0.018585 0.444502 0.008199 6 C 0.000844 0.046079 -0.165902 -0.111677 0.008199 5.972495 7 O -0.008624 -0.023344 0.094552 0.016968 -0.010245 -0.280827 8 H -0.032306 0.004635 -0.004434 0.019407 -0.004112 -0.015488 9 C 0.007599 -0.003365 0.005951 -0.021828 -0.000830 -0.263395 10 H -0.000614 0.004525 -0.027674 -0.001702 -0.007941 -0.048230 11 H -0.000426 0.005740 -0.007884 -0.005701 0.005410 -0.038049 12 H -0.000065 -0.001303 0.001084 0.000235 -0.001287 -0.035868 13 C -0.021107 -0.334235 -0.244652 -0.000953 -0.000539 -0.002913 14 H -0.010594 -0.015814 0.002326 -0.003513 -0.006749 0.000248 15 H -0.001032 -0.038780 -0.002208 -0.012996 0.008153 0.001684 16 H -0.011856 -0.040996 -0.003188 -0.000100 -0.001411 -0.000776 17 H -0.005620 0.016354 -0.070146 -0.004922 0.002001 0.356505 7 8 9 10 11 12 1 O -0.008624 -0.032306 0.007599 -0.000614 -0.000426 -0.000065 2 C -0.023344 0.004635 -0.003365 0.004525 0.005740 -0.001303 3 C 0.094552 -0.004434 0.005951 -0.027674 -0.007884 0.001084 4 H 0.016968 0.019407 -0.021828 -0.001702 -0.005701 0.000235 5 H -0.010245 -0.004112 -0.000830 -0.007941 0.005410 -0.001287 6 C -0.280827 -0.015488 -0.263395 -0.048230 -0.038049 -0.035868 7 O 8.763936 0.207548 0.045518 -0.008090 -0.002969 -0.009200 8 H 0.207548 0.492549 -0.022302 -0.000453 -0.001053 0.002729 9 C 0.045518 -0.022302 6.444540 0.407989 0.400831 0.409433 10 H -0.008090 -0.000453 0.407989 0.319511 0.021577 0.021419 11 H -0.002969 -0.001053 0.400831 0.021577 0.304559 0.023840 12 H -0.009200 0.002729 0.409433 0.021419 0.023840 0.303374 13 C 0.002076 0.007266 -0.006705 0.000453 0.000514 -0.000035 14 H 0.000109 -0.000411 -0.000073 -0.000008 0.000022 -0.000003 15 H -0.000477 -0.000626 0.000233 0.000051 -0.000016 0.000002 16 H 0.000163 0.000275 -0.000126 0.000028 -0.000008 -0.000004 17 H -0.120584 0.034541 -0.031696 0.000252 -0.005374 -0.005792 13 14 15 16 17 1 O -0.021107 -0.010594 -0.001032 -0.011856 -0.005620 2 C -0.334235 -0.015814 -0.038780 -0.040996 0.016354 3 C -0.244652 0.002326 -0.002208 -0.003188 -0.070146 4 H -0.000953 -0.003513 -0.012996 -0.000100 -0.004922 5 H -0.000539 -0.006749 0.008153 -0.001411 0.002001 6 C -0.002913 0.000248 0.001684 -0.000776 0.356505 7 O 0.002076 0.000109 -0.000477 0.000163 -0.120584 8 H 0.007266 -0.000411 -0.000626 0.000275 0.034541 9 C -0.006705 -0.000073 0.000233 -0.000126 -0.031696 10 H 0.000453 -0.000008 0.000051 0.000028 0.000252 11 H 0.000514 0.000022 -0.000016 -0.000008 -0.005374 12 H -0.000035 -0.000003 0.000002 -0.000004 -0.005792 13 C 6.588442 0.375303 0.388504 0.421425 -0.000691 14 H 0.375303 0.332908 0.009925 0.014530 -0.000278 15 H 0.388504 0.009925 0.336603 0.019836 0.000285 16 H 0.421425 0.014530 0.019836 0.329646 0.000093 17 H -0.000691 -0.000278 0.000285 0.000093 0.436901 Mulliken charges: 1 1 O -0.701849 2 C 0.965007 3 C -0.913449 4 H 0.362093 5 H 0.436415 6 C 0.577071 7 O -0.666511 8 H 0.312238 9 C -1.371772 10 H 0.318908 11 H 0.298989 12 H 0.291441 13 C -1.172153 14 H 0.302071 15 H 0.290860 16 H 0.272471 17 H 0.398172 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.701849 2 C 0.965007 3 C -0.114940 6 C 0.975242 7 O -0.354273 9 C -0.462435 13 C -0.306752 Electronic spatial extent (au): = 967.1657 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5550 Y= -4.4133 Z= 0.4643 Tot= 4.7022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.2888 YY= -48.5521 ZZ= -44.0224 XY= -1.0795 XZ= -3.2363 YZ= 0.0495 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9990 YY= -3.2644 ZZ= 1.2654 XY= -1.0795 XZ= -3.2363 YZ= 0.0495 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3642 YYY= -47.9387 ZZZ= -0.8304 XYY= -1.7901 XXY= -27.6086 XXZ= 1.3572 XZZ= -0.9374 YZZ= -17.8348 YYZ= 0.0691 XYZ= -6.2414 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -848.7965 YYYY= -288.7135 ZZZZ= -93.2009 XXXY= 7.7153 XXXZ= -37.8070 YYYX= 13.4434 YYYZ= -5.3402 ZZZX= -32.1378 ZZZY= 3.2520 XXYY= -218.8099 XXZZ= -163.4749 YYZZ= -65.9989 XXYZ= 0.5691 YYXZ= -20.8309 ZZXY= 3.7624 N-N= 3.172689684512D+02 E-N=-1.445154482654D+03 KE= 3.453255053483D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 77.923 0.260 85.936 1.183 2.236 73.516 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000011100 -0.000083996 -0.000009455 2 6 0.000027270 0.000003876 0.000009482 3 6 -0.000015859 -0.000062314 -0.000024579 4 1 -0.000006326 0.000001403 0.000107381 5 1 -0.000005283 0.000080723 -0.000006061 6 6 0.000004962 0.000012244 0.000004457 7 8 0.000044308 -0.000042504 0.000028136 8 1 -0.000012245 -0.000006071 -0.000020957 9 6 -0.000036841 -0.000015027 -0.000011447 10 1 0.000003424 -0.000001482 0.000052897 11 1 -0.000009870 0.000045993 -0.000017765 12 1 0.000043728 -0.000026243 -0.000026784 13 6 -0.000023385 -0.000095752 -0.000000166 14 1 0.000001411 0.000091413 -0.000147292 15 1 -0.000010804 0.000108840 0.000103724 16 1 -0.000012459 -0.000019534 0.000006757 17 1 -0.000003131 0.000008431 -0.000048328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147292 RMS 0.000046915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 40 Point Number: 92 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09977 NET REACTION COORDINATE UP TO THIS POINT = 9.18326 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.410371 1.515629 0.469368 2 6 0 1.384904 0.339956 0.169776 3 6 0 0.086653 -0.371661 -0.130986 4 1 0 0.091286 -0.622733 -1.197638 5 1 0 0.082589 -1.323679 0.406511 6 6 0 -1.153853 0.445914 0.201654 7 8 0 -1.193328 1.637494 -0.571786 8 1 0 -0.398054 2.134228 -0.346224 9 6 0 -2.423157 -0.326960 -0.086364 10 1 0 -2.466946 -0.593144 -1.143426 11 1 0 -2.459338 -1.241074 0.505469 12 1 0 -3.295122 0.279288 0.154660 13 6 0 2.639693 -0.481223 0.084236 14 1 0 2.653819 -1.183587 0.920503 15 1 0 2.643518 -1.073155 -0.831305 16 1 0 3.517236 0.156930 0.130369 17 1 0 -1.120270 0.707778 1.265184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213512 0.000000 3 C 2.382124 1.510732 0.000000 4 H 3.015209 2.114246 1.095812 0.000000 5 H 3.135064 2.125970 1.093279 1.750627 0.000000 6 C 2.791273 2.541167 1.522476 2.156477 2.168459 7 O 2.806796 2.980067 2.422676 2.674052 3.369507 8 H 2.078041 2.581590 2.561396 2.926636 3.571380 9 C 4.289512 3.874495 2.510605 2.764930 2.741375 10 H 4.699108 4.175155 2.755895 2.558977 3.071826 11 H 4.751354 4.170197 2.764603 3.128674 2.545194 12 H 4.875371 4.680444 3.455681 3.756343 3.747248 13 C 2.376337 1.502048 2.564437 2.856152 2.711526 14 H 3.005903 2.120123 2.890535 3.371595 2.625840 15 H 3.148683 2.140830 2.742280 2.617436 2.855400 16 H 2.529795 2.140535 3.480892 3.756143 3.750367 17 H 2.773102 2.758824 2.138023 3.050184 2.512172 6 7 8 9 10 6 C 0.000000 7 O 1.421137 0.000000 8 H 1.929199 0.964409 0.000000 9 C 1.513744 2.367952 3.197815 0.000000 10 H 2.147811 2.631468 3.514884 1.090941 0.000000 11 H 2.154652 3.324066 4.045608 1.089578 1.771645 12 H 2.148256 2.605760 3.476304 1.089014 1.769757 13 C 3.906963 4.428473 4.031599 5.068072 5.253326 14 H 4.203616 4.998597 4.682566 5.246263 5.552536 15 H 4.218365 4.704929 4.446771 5.175224 5.142439 16 H 4.680562 4.987435 4.412068 5.964008 6.164057 17 H 1.095809 2.060139 2.270021 2.143567 3.050793 11 12 13 14 15 11 H 0.000000 12 H 1.770058 0.000000 13 C 5.172517 5.983758 0.000000 14 H 5.130296 6.173850 1.092181 0.000000 15 H 5.277718 6.169982 1.090235 1.755316 0.000000 16 H 6.149354 6.813500 1.086025 1.779547 1.789219 17 H 2.483605 2.479284 4.116514 4.235542 4.661876 16 17 16 H 0.000000 17 H 4.806007 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2510791 1.6033215 1.3174274 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.2796136165 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.410371 1.515629 0.469368 2 C 2 1.9255 1.100 1.384904 0.339956 0.169776 3 C 3 1.9255 1.100 0.086653 -0.371661 -0.130986 4 H 4 1.4430 1.100 0.091286 -0.622733 -1.197638 5 H 5 1.4430 1.100 0.082589 -1.323679 0.406511 6 C 6 1.9255 1.100 -1.153853 0.445914 0.201654 7 O 7 1.7500 1.100 -1.193328 1.637494 -0.571786 8 H 8 1.4430 1.100 -0.398054 2.134228 -0.346224 9 C 9 1.9255 1.100 -2.423157 -0.326960 -0.086364 10 H 10 1.4430 1.100 -2.466946 -0.593144 -1.143426 11 H 11 1.4430 1.100 -2.459338 -1.241074 0.505469 12 H 12 1.4430 1.100 -3.295122 0.279288 0.154660 13 C 13 1.9255 1.100 2.639693 -0.481223 0.084236 14 H 14 1.4430 1.100 2.653819 -1.183587 0.920503 15 H 15 1.4430 1.100 2.643518 -1.073155 -0.831305 16 H 16 1.4430 1.100 3.517236 0.156930 0.130369 17 H 17 1.4430 1.100 -1.120270 0.707778 1.265184 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.40D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000302 -0.001339 0.001818 Rot= 0.999998 0.001967 0.000060 0.000107 Ang= 0.23 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5266875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1306. Iteration 1 A*A^-1 deviation from orthogonality is 4.43D-15 for 1306 204. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1306. Iteration 1 A^-1*A deviation from orthogonality is 6.05D-15 for 1304 845. Error on total polarization charges = 0.01146 SCF Done: E(RM062X) = -347.000495018 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11813250D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63398 -19.62035 -10.64299 -10.59134 -10.54555 Alpha occ. eigenvalues -- -10.54104 -10.52493 -1.18718 -1.14348 -0.89766 Alpha occ. eigenvalues -- -0.85160 -0.79811 -0.68403 -0.62836 -0.60045 Alpha occ. eigenvalues -- -0.55724 -0.55438 -0.53135 -0.50054 -0.48202 Alpha occ. eigenvalues -- -0.46405 -0.45424 -0.44944 -0.43486 -0.42981 Alpha occ. eigenvalues -- -0.40459 -0.35223 -0.33440 Alpha virt. eigenvalues -- 0.01053 0.01328 0.03060 0.03323 0.04524 Alpha virt. eigenvalues -- 0.05480 0.06076 0.06944 0.08050 0.08567 Alpha virt. eigenvalues -- 0.09264 0.09655 0.11358 0.11911 0.12905 Alpha virt. eigenvalues -- 0.13556 0.14166 0.14910 0.15105 0.16353 Alpha virt. eigenvalues -- 0.17151 0.18200 0.18782 0.19999 0.21182 Alpha virt. eigenvalues -- 0.21394 0.21987 0.22759 0.22955 0.23735 Alpha virt. eigenvalues -- 0.24347 0.24794 0.25530 0.26247 0.26432 Alpha virt. eigenvalues -- 0.27015 0.27102 0.27560 0.28717 0.29239 Alpha virt. eigenvalues -- 0.29520 0.30252 0.30439 0.31028 0.31635 Alpha virt. eigenvalues -- 0.31777 0.32430 0.32669 0.33215 0.33811 Alpha virt. eigenvalues -- 0.33970 0.34621 0.35519 0.36579 0.37173 Alpha virt. eigenvalues -- 0.38230 0.38414 0.39290 0.39646 0.40326 Alpha virt. eigenvalues -- 0.40952 0.41073 0.41649 0.42582 0.43369 Alpha virt. eigenvalues -- 0.43873 0.44315 0.44878 0.45689 0.45812 Alpha virt. eigenvalues -- 0.46518 0.47371 0.47860 0.48501 0.49582 Alpha virt. eigenvalues -- 0.50294 0.50750 0.51177 0.51888 0.52515 Alpha virt. eigenvalues -- 0.54137 0.54439 0.55650 0.56135 0.57243 Alpha virt. eigenvalues -- 0.58371 0.59518 0.59938 0.61424 0.61668 Alpha virt. eigenvalues -- 0.62158 0.62938 0.63455 0.65307 0.66630 Alpha virt. eigenvalues -- 0.67542 0.68091 0.68944 0.69575 0.70447 Alpha virt. eigenvalues -- 0.70531 0.71046 0.71478 0.72236 0.73221 Alpha virt. eigenvalues -- 0.73746 0.74194 0.74800 0.76526 0.77236 Alpha virt. eigenvalues -- 0.77662 0.78050 0.78640 0.80020 0.81000 Alpha virt. eigenvalues -- 0.81341 0.81769 0.84151 0.84324 0.85853 Alpha virt. eigenvalues -- 0.87530 0.87714 0.90688 0.92468 0.92743 Alpha virt. eigenvalues -- 0.94764 0.95566 0.97727 0.98264 1.00145 Alpha virt. eigenvalues -- 1.01414 1.02039 1.05092 1.06457 1.08138 Alpha virt. eigenvalues -- 1.08323 1.08823 1.10831 1.13868 1.14419 Alpha virt. eigenvalues -- 1.15540 1.16871 1.17232 1.20194 1.22101 Alpha virt. eigenvalues -- 1.22870 1.23985 1.24413 1.26268 1.27717 Alpha virt. eigenvalues -- 1.28432 1.29535 1.30068 1.31115 1.32203 Alpha virt. eigenvalues -- 1.33528 1.34253 1.36071 1.37419 1.39137 Alpha virt. eigenvalues -- 1.39306 1.41291 1.43386 1.44856 1.47517 Alpha virt. eigenvalues -- 1.50553 1.51178 1.52073 1.52647 1.55586 Alpha virt. eigenvalues -- 1.59069 1.60659 1.62020 1.63361 1.64839 Alpha virt. eigenvalues -- 1.66483 1.66648 1.67436 1.68196 1.68907 Alpha virt. eigenvalues -- 1.70001 1.71319 1.73054 1.73625 1.76167 Alpha virt. eigenvalues -- 1.78059 1.78999 1.81491 1.86719 1.90691 Alpha virt. eigenvalues -- 1.91069 1.93494 1.95024 1.97636 1.98955 Alpha virt. eigenvalues -- 2.04657 2.07006 2.07567 2.09651 2.14001 Alpha virt. eigenvalues -- 2.15965 2.17688 2.19628 2.20610 2.23393 Alpha virt. eigenvalues -- 2.26187 2.31194 2.33964 2.36135 2.40807 Alpha virt. eigenvalues -- 2.42842 2.47907 2.51532 2.54262 2.56899 Alpha virt. eigenvalues -- 2.61946 2.65577 2.70317 2.71158 2.74149 Alpha virt. eigenvalues -- 2.76916 2.78489 2.79277 2.82770 2.83671 Alpha virt. eigenvalues -- 2.85255 2.86338 2.88832 2.89997 2.91335 Alpha virt. eigenvalues -- 2.92720 2.93958 2.95503 2.98056 2.99279 Alpha virt. eigenvalues -- 2.99954 3.01058 3.03806 3.05090 3.07037 Alpha virt. eigenvalues -- 3.07656 3.09733 3.11589 3.12473 3.13068 Alpha virt. eigenvalues -- 3.14380 3.15613 3.17334 3.19131 3.20401 Alpha virt. eigenvalues -- 3.22297 3.22989 3.24453 3.25608 3.28151 Alpha virt. eigenvalues -- 3.30269 3.30789 3.33908 3.34787 3.36839 Alpha virt. eigenvalues -- 3.38305 3.40080 3.42850 3.43092 3.44954 Alpha virt. eigenvalues -- 3.45190 3.47316 3.48395 3.49036 3.50359 Alpha virt. eigenvalues -- 3.52411 3.53495 3.54645 3.55236 3.56637 Alpha virt. eigenvalues -- 3.58131 3.59881 3.61150 3.62083 3.62465 Alpha virt. eigenvalues -- 3.64163 3.66608 3.67935 3.71858 3.73360 Alpha virt. eigenvalues -- 3.75773 3.79259 3.81189 3.85742 3.88271 Alpha virt. eigenvalues -- 3.89458 3.90974 3.91265 3.94167 3.95588 Alpha virt. eigenvalues -- 3.97428 3.97885 4.00699 4.01383 4.01661 Alpha virt. eigenvalues -- 4.03469 4.05658 4.07467 4.08852 4.10190 Alpha virt. eigenvalues -- 4.10770 4.12346 4.13074 4.14928 4.15673 Alpha virt. eigenvalues -- 4.16962 4.17680 4.19684 4.22499 4.23613 Alpha virt. eigenvalues -- 4.25418 4.26112 4.29230 4.29999 4.31476 Alpha virt. eigenvalues -- 4.35683 4.36526 4.39569 4.41024 4.43310 Alpha virt. eigenvalues -- 4.44113 4.48541 4.51144 4.52144 4.55174 Alpha virt. eigenvalues -- 4.58721 4.60866 4.61894 4.65032 4.67741 Alpha virt. eigenvalues -- 4.70068 4.72697 4.75147 4.76367 4.78075 Alpha virt. eigenvalues -- 4.81551 4.82957 4.86196 4.87292 4.89492 Alpha virt. eigenvalues -- 4.93782 5.00250 5.03753 5.04691 5.08296 Alpha virt. eigenvalues -- 5.08986 5.12817 5.14941 5.17314 5.19919 Alpha virt. eigenvalues -- 5.22972 5.23741 5.25408 5.26771 5.29610 Alpha virt. eigenvalues -- 5.31709 5.32717 5.33821 5.34552 5.35940 Alpha virt. eigenvalues -- 5.41402 5.42865 5.46521 5.47947 5.48900 Alpha virt. eigenvalues -- 5.56786 5.59117 5.60904 5.62396 5.65673 Alpha virt. eigenvalues -- 5.66592 5.69379 5.70737 5.73400 5.75220 Alpha virt. eigenvalues -- 5.79369 5.86123 5.98830 6.14309 6.27632 Alpha virt. eigenvalues -- 6.41030 6.52843 6.58342 6.59734 6.67705 Alpha virt. eigenvalues -- 6.75631 6.77398 6.90393 6.91892 6.97321 Alpha virt. eigenvalues -- 7.15099 7.23724 7.26669 7.43820 7.62387 Alpha virt. eigenvalues -- 23.38828 23.42500 23.64678 23.90538 23.92262 Alpha virt. eigenvalues -- 44.51575 44.64525 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.868665 -0.171635 0.091450 -0.000742 -0.004570 0.000754 2 C -0.171635 5.696978 -0.089945 -0.020800 0.001852 0.047707 3 C 0.091450 -0.089945 6.829589 0.364831 0.144903 -0.164717 4 H -0.000742 -0.020800 0.364831 0.439538 -0.020082 -0.110329 5 H -0.004570 0.001852 0.144903 -0.020082 0.449202 0.009150 6 C 0.000754 0.047707 -0.164717 -0.110329 0.009150 5.965316 7 O -0.008528 -0.023482 0.095544 0.016492 -0.010201 -0.280899 8 H -0.031233 0.004723 -0.004982 0.019315 -0.004080 -0.015338 9 C 0.007693 -0.004147 0.006513 -0.023107 -0.001181 -0.262042 10 H -0.000591 0.004485 -0.027808 -0.001716 -0.007833 -0.048531 11 H -0.000454 0.005838 -0.007852 -0.005642 0.005260 -0.037874 12 H -0.000069 -0.001269 0.000860 0.000205 -0.001324 -0.035626 13 C -0.019828 -0.336504 -0.250987 -0.000345 0.000902 -0.002670 14 H -0.010724 -0.015769 0.002740 -0.003512 -0.007190 0.000257 15 H -0.001493 -0.037550 -0.001442 -0.013126 0.007833 0.001862 16 H -0.011585 -0.041115 -0.003439 0.000013 -0.001421 -0.000835 17 H -0.005887 0.017026 -0.069683 -0.004698 0.001540 0.356159 7 8 9 10 11 12 1 O -0.008528 -0.031233 0.007693 -0.000591 -0.000454 -0.000069 2 C -0.023482 0.004723 -0.004147 0.004485 0.005838 -0.001269 3 C 0.095544 -0.004982 0.006513 -0.027808 -0.007852 0.000860 4 H 0.016492 0.019315 -0.023107 -0.001716 -0.005642 0.000205 5 H -0.010201 -0.004080 -0.001181 -0.007833 0.005260 -0.001324 6 C -0.280899 -0.015338 -0.262042 -0.048531 -0.037874 -0.035626 7 O 8.763663 0.208076 0.045291 -0.008053 -0.002952 -0.009200 8 H 0.208076 0.491898 -0.022304 -0.000459 -0.001049 0.002715 9 C 0.045291 -0.022304 6.444965 0.408365 0.400414 0.409376 10 H -0.008053 -0.000459 0.408365 0.319540 0.021514 0.021444 11 H -0.002952 -0.001049 0.400414 0.021514 0.304786 0.023802 12 H -0.009200 0.002715 0.409376 0.021444 0.023802 0.303444 13 C 0.002196 0.007153 -0.006683 0.000436 0.000533 -0.000027 14 H 0.000102 -0.000421 -0.000059 -0.000006 0.000020 -0.000003 15 H -0.000488 -0.000639 0.000219 0.000050 -0.000016 0.000001 16 H 0.000169 0.000279 -0.000122 0.000028 -0.000008 -0.000004 17 H -0.121028 0.034820 -0.031977 0.000297 -0.005319 -0.005747 13 14 15 16 17 1 O -0.019828 -0.010724 -0.001493 -0.011585 -0.005887 2 C -0.336504 -0.015769 -0.037550 -0.041115 0.017026 3 C -0.250987 0.002740 -0.001442 -0.003439 -0.069683 4 H -0.000345 -0.003512 -0.013126 0.000013 -0.004698 5 H 0.000902 -0.007190 0.007833 -0.001421 0.001540 6 C -0.002670 0.000257 0.001862 -0.000835 0.356159 7 O 0.002196 0.000102 -0.000488 0.000169 -0.121028 8 H 0.007153 -0.000421 -0.000639 0.000279 0.034820 9 C -0.006683 -0.000059 0.000219 -0.000122 -0.031977 10 H 0.000436 -0.000006 0.000050 0.000028 0.000297 11 H 0.000533 0.000020 -0.000016 -0.000008 -0.005319 12 H -0.000027 -0.000003 0.000001 -0.000004 -0.005747 13 C 6.592629 0.374802 0.387670 0.422114 -0.000704 14 H 0.374802 0.333127 0.009818 0.014813 -0.000258 15 H 0.387670 0.009818 0.337041 0.019401 0.000282 16 H 0.422114 0.014813 0.019401 0.330494 0.000082 17 H -0.000704 -0.000258 0.000282 0.000082 0.436651 Mulliken charges: 1 1 O -0.701221 2 C 0.963607 3 C -0.915577 4 H 0.363704 5 H 0.437242 6 C 0.577656 7 O -0.666702 8 H 0.311522 9 C -1.371215 10 H 0.318837 11 H 0.298998 12 H 0.291419 13 C -1.170688 14 H 0.302261 15 H 0.290575 16 H 0.271135 17 H 0.398444 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.701221 2 C 0.963607 3 C -0.114630 6 C 0.976100 7 O -0.355179 9 C -0.461960 13 C -0.306717 Electronic spatial extent (au): = 966.8677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5466 Y= -4.4000 Z= 0.4785 Tot= 4.6884 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.2592 YY= -48.5053 ZZ= -44.0637 XY= -1.1064 XZ= -3.2812 YZ= 0.0511 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0169 YY= -3.2293 ZZ= 1.2124 XY= -1.1064 XZ= -3.2812 YZ= 0.0511 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2777 YYY= -47.7406 ZZZ= -0.7550 XYY= -1.8761 XXY= -27.4881 XXZ= 1.3732 XZZ= -0.9061 YZZ= -17.8764 YYZ= 0.0630 XYZ= -6.2810 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -848.7097 YYYY= -288.0304 ZZZZ= -93.7436 XXXY= 7.4187 XXXZ= -37.7390 YYYX= 13.0821 YYYZ= -5.2396 ZZZX= -32.2438 ZZZY= 3.6094 XXYY= -218.4622 XXZZ= -163.6034 YYZZ= -65.9038 XXYZ= 0.7281 YYXZ= -20.8335 ZZXY= 3.7961 N-N= 3.172796136165D+02 E-N=-1.445176811026D+03 KE= 3.453255093027D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 77.911 0.277 85.943 1.140 2.244 73.519 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000005605 -0.000046014 -0.000016421 2 6 0.000007387 -0.000015904 -0.000004204 3 6 -0.000015288 -0.000044075 -0.000022392 4 1 -0.000006166 0.000010709 0.000079024 5 1 -0.000003106 0.000073012 -0.000025399 6 6 0.000006355 0.000014919 0.000003345 7 8 0.000026544 -0.000047489 0.000027769 8 1 -0.000002631 -0.000001084 -0.000010885 9 6 -0.000032894 -0.000017847 -0.000008877 10 1 -0.000002552 0.000004941 0.000052901 11 1 -0.000001673 0.000045607 -0.000019208 12 1 0.000033813 -0.000025540 -0.000013024 13 6 0.000014699 -0.000152562 -0.000005487 14 1 0.000003565 0.000125759 -0.000162701 15 1 -0.000005298 0.000129623 0.000170943 16 1 -0.000032418 -0.000054700 0.000003668 17 1 0.000004057 0.000000648 -0.000049052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170943 RMS 0.000054054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 40 Point Number: 93 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09827 NET REACTION COORDINATE UP TO THIS POINT = 9.28153 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.280652 1.553031 -0.450717 2 6 0 1.280439 0.244214 -0.340499 3 6 0 0.243245 -0.480740 -0.863939 4 1 0 -0.325142 -0.067630 -1.684047 5 1 0 0.214793 -1.549760 -0.721270 6 6 0 -1.135961 0.409637 0.445130 7 8 0 -1.036860 1.645378 0.194582 8 1 0 0.272609 1.827756 -0.256405 9 6 0 -2.353023 -0.340962 -0.023406 10 1 0 -2.617685 -0.053753 -1.038385 11 1 0 -2.229775 -1.418645 0.046778 12 1 0 -3.166503 -0.042160 0.642251 13 6 0 2.355667 -0.342065 0.509999 14 1 0 2.295006 0.077184 1.515707 15 1 0 2.286926 -1.425221 0.553469 16 1 0 3.326172 -0.058923 0.100242 17 1 0 -0.690559 0.022659 1.370510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.313449 0.000000 3 C 2.320170 1.369423 0.000000 4 H 2.593496 2.116662 1.079954 0.000000 5 H 3.291894 2.121069 1.078874 1.848020 0.000000 6 C 2.819558 2.546285 2.099677 2.327790 2.650332 7 O 2.407446 2.760334 2.698057 2.640111 3.551665 8 H 1.062723 1.878935 2.387282 2.447031 3.409847 9 C 4.119878 3.693917 2.732515 2.635287 2.922650 10 H 4.257245 3.971297 2.897873 2.381769 3.218933 11 H 4.626170 3.903419 2.797302 2.906651 2.565735 12 H 4.849371 4.563233 3.753311 3.672280 3.945277 13 C 2.381180 1.491035 2.523740 3.475038 2.749163 14 H 2.659673 2.121968 3.191194 4.138185 3.460968 15 H 3.300146 2.144578 2.660399 3.697625 2.436023 16 H 2.661973 2.114514 3.257608 4.063970 3.546570 17 H 3.089430 2.619441 2.473492 3.077662 2.769062 6 7 8 9 10 6 C 0.000000 7 O 1.264773 0.000000 8 H 2.118321 1.396911 0.000000 9 C 1.504714 2.392770 3.413439 0.000000 10 H 2.147337 2.627977 3.536293 1.087528 0.000000 11 H 2.167424 3.291372 4.110105 1.086976 1.786332 12 H 2.089516 2.753829 4.016424 1.092764 1.768014 13 C 3.572216 3.944446 3.103970 4.738806 5.216785 14 H 3.609459 3.912280 3.208578 4.914050 5.538508 15 H 3.885177 4.539266 3.910912 4.799743 5.335742 16 H 4.499903 4.685038 3.607076 5.687538 6.051936 17 H 1.097481 2.033703 2.613986 2.199775 3.085844 11 12 13 14 15 11 H 0.000000 12 H 1.768265 0.000000 13 C 4.732850 5.531889 0.000000 14 H 4.986872 5.532201 1.091283 0.000000 15 H 4.545037 5.626778 1.086206 1.784150 0.000000 16 H 5.720161 6.515281 1.090848 1.756522 1.775448 17 H 2.489741 2.581640 3.186376 2.989591 3.410180 16 17 16 H 0.000000 17 H 4.213592 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5494565 1.7738798 1.4915216 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 320.6256373199 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.280652 1.553031 -0.450717 2 C 2 1.9255 1.100 1.280439 0.244214 -0.340499 3 C 3 1.9255 1.100 0.243245 -0.480740 -0.863939 4 H 4 1.4430 1.100 -0.325142 -0.067630 -1.684047 5 H 5 1.4430 1.100 0.214793 -1.549760 -0.721270 6 C 6 1.9255 1.100 -1.135961 0.409637 0.445130 7 O 7 1.7500 1.100 -1.036860 1.645378 0.194582 8 H 8 1.4430 1.100 0.272609 1.827756 -0.256405 9 C 9 1.9255 1.100 -2.353023 -0.340962 -0.023406 10 H 10 1.4430 1.100 -2.617685 -0.053753 -1.038385 11 H 11 1.4430 1.100 -2.229775 -1.418645 0.046778 12 H 12 1.4430 1.100 -3.166503 -0.042160 0.642251 13 C 13 1.9255 1.100 2.355667 -0.342065 0.509999 14 H 14 1.4430 1.100 2.295006 0.077184 1.515707 15 H 15 1.4430 1.100 2.286926 -1.425221 0.553469 16 H 16 1.4430 1.100 3.326172 -0.058923 0.100242 17 H 17 1.4430 1.100 -0.690559 0.022659 1.370510 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.55D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.013736 -0.009632 -0.126307 Rot= 0.999132 -0.010977 -0.039957 -0.004160 Ang= -4.77 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5187675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1310. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1294 1138. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1310. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 760 478. Error on total polarization charges = 0.01173 SCF Done: E(RM062X) = -346.940417062 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.14900758D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64072 -19.61090 -10.63919 -10.62965 -10.54137 Alpha occ. eigenvalues -- -10.53861 -10.53756 -1.19572 -1.14600 -0.89118 Alpha occ. eigenvalues -- -0.84545 -0.80276 -0.68035 -0.66445 -0.60051 Alpha occ. eigenvalues -- -0.56301 -0.54701 -0.53306 -0.50613 -0.49735 Alpha occ. eigenvalues -- -0.48001 -0.46189 -0.45729 -0.44815 -0.41438 Alpha occ. eigenvalues -- -0.39813 -0.34004 -0.29841 Alpha virt. eigenvalues -- -0.01083 0.01554 0.03115 0.03446 0.03885 Alpha virt. eigenvalues -- 0.05982 0.06361 0.06712 0.07387 0.08095 Alpha virt. eigenvalues -- 0.09195 0.10125 0.10633 0.10812 0.12530 Alpha virt. eigenvalues -- 0.13090 0.13886 0.14703 0.14954 0.15376 Alpha virt. eigenvalues -- 0.16769 0.17522 0.18506 0.19872 0.20421 Alpha virt. eigenvalues -- 0.20492 0.21654 0.21999 0.22809 0.24612 Alpha virt. eigenvalues -- 0.25411 0.25654 0.25752 0.25856 0.26451 Alpha virt. eigenvalues -- 0.26821 0.27822 0.28081 0.28819 0.29213 Alpha virt. eigenvalues -- 0.29902 0.30210 0.30474 0.30853 0.31538 Alpha virt. eigenvalues -- 0.31837 0.32227 0.32714 0.33139 0.33819 Alpha virt. eigenvalues -- 0.34585 0.34917 0.36461 0.36532 0.37494 Alpha virt. eigenvalues -- 0.38089 0.38257 0.39314 0.39945 0.40231 Alpha virt. eigenvalues -- 0.40903 0.41239 0.41955 0.42248 0.42771 Alpha virt. eigenvalues -- 0.43071 0.43577 0.44155 0.45232 0.46143 Alpha virt. eigenvalues -- 0.46737 0.48065 0.48490 0.49720 0.50030 Alpha virt. eigenvalues -- 0.50375 0.50978 0.51918 0.52342 0.53809 Alpha virt. eigenvalues -- 0.54434 0.54609 0.55863 0.56958 0.57220 Alpha virt. eigenvalues -- 0.57737 0.58536 0.59035 0.60386 0.60557 Alpha virt. eigenvalues -- 0.61310 0.62501 0.63415 0.64162 0.64927 Alpha virt. eigenvalues -- 0.66734 0.67684 0.67927 0.69101 0.69931 Alpha virt. eigenvalues -- 0.70712 0.71564 0.72217 0.72673 0.73152 Alpha virt. eigenvalues -- 0.74190 0.74737 0.75617 0.76537 0.77035 Alpha virt. eigenvalues -- 0.77198 0.77906 0.78980 0.79670 0.80751 Alpha virt. eigenvalues -- 0.81287 0.83023 0.84157 0.84466 0.85156 Alpha virt. eigenvalues -- 0.87502 0.89013 0.89642 0.90087 0.92040 Alpha virt. eigenvalues -- 0.94132 0.95597 0.96817 0.98062 0.99112 Alpha virt. eigenvalues -- 1.00205 1.02138 1.03468 1.04740 1.05987 Alpha virt. eigenvalues -- 1.08311 1.09204 1.10720 1.12462 1.13050 Alpha virt. eigenvalues -- 1.14620 1.17119 1.18205 1.19543 1.21735 Alpha virt. eigenvalues -- 1.22210 1.23186 1.25115 1.25957 1.27083 Alpha virt. eigenvalues -- 1.27761 1.29125 1.31556 1.32265 1.33107 Alpha virt. eigenvalues -- 1.34343 1.36264 1.37367 1.38470 1.39287 Alpha virt. eigenvalues -- 1.41066 1.41780 1.43113 1.44009 1.44881 Alpha virt. eigenvalues -- 1.48315 1.49968 1.51049 1.51918 1.54360 Alpha virt. eigenvalues -- 1.55420 1.57023 1.59441 1.61635 1.62029 Alpha virt. eigenvalues -- 1.64087 1.65606 1.66309 1.67386 1.68582 Alpha virt. eigenvalues -- 1.69474 1.70526 1.71321 1.72334 1.75401 Alpha virt. eigenvalues -- 1.76846 1.79065 1.83046 1.85459 1.90517 Alpha virt. eigenvalues -- 1.91142 1.92239 1.93011 1.95378 1.98354 Alpha virt. eigenvalues -- 2.00075 2.03868 2.07562 2.10971 2.13389 Alpha virt. eigenvalues -- 2.15460 2.17752 2.22143 2.25453 2.27070 Alpha virt. eigenvalues -- 2.30477 2.31884 2.34004 2.35864 2.37793 Alpha virt. eigenvalues -- 2.40436 2.44385 2.49253 2.52181 2.54014 Alpha virt. eigenvalues -- 2.56258 2.62740 2.63777 2.67480 2.75987 Alpha virt. eigenvalues -- 2.77252 2.78593 2.79763 2.80279 2.82785 Alpha virt. eigenvalues -- 2.83762 2.86715 2.87492 2.88868 2.89924 Alpha virt. eigenvalues -- 2.91057 2.92911 2.93806 2.95012 2.97057 Alpha virt. eigenvalues -- 2.99780 3.00609 3.03186 3.04006 3.05692 Alpha virt. eigenvalues -- 3.06666 3.07954 3.08645 3.11123 3.11585 Alpha virt. eigenvalues -- 3.12541 3.12727 3.13906 3.16649 3.19793 Alpha virt. eigenvalues -- 3.20871 3.21783 3.23845 3.26320 3.28110 Alpha virt. eigenvalues -- 3.31240 3.32147 3.34061 3.34872 3.36159 Alpha virt. eigenvalues -- 3.37751 3.38874 3.40494 3.40888 3.43328 Alpha virt. eigenvalues -- 3.44594 3.45170 3.46265 3.48008 3.48270 Alpha virt. eigenvalues -- 3.50313 3.52608 3.52947 3.54449 3.56255 Alpha virt. eigenvalues -- 3.59312 3.59635 3.60883 3.62429 3.65018 Alpha virt. eigenvalues -- 3.65878 3.67240 3.68024 3.70537 3.72768 Alpha virt. eigenvalues -- 3.74182 3.74728 3.79729 3.81341 3.84385 Alpha virt. eigenvalues -- 3.85991 3.87198 3.88899 3.91742 3.92874 Alpha virt. eigenvalues -- 3.93913 3.95664 3.96935 3.98201 3.99069 Alpha virt. eigenvalues -- 4.01038 4.02943 4.04936 4.06127 4.07395 Alpha virt. eigenvalues -- 4.07898 4.10967 4.11443 4.12358 4.12855 Alpha virt. eigenvalues -- 4.13958 4.14734 4.16430 4.16689 4.19420 Alpha virt. eigenvalues -- 4.21798 4.23654 4.26658 4.27966 4.31458 Alpha virt. eigenvalues -- 4.33222 4.33781 4.34770 4.38115 4.39197 Alpha virt. eigenvalues -- 4.41973 4.43406 4.44669 4.48149 4.50015 Alpha virt. eigenvalues -- 4.51604 4.53093 4.58895 4.63989 4.66331 Alpha virt. eigenvalues -- 4.68558 4.70110 4.72231 4.74333 4.74432 Alpha virt. eigenvalues -- 4.78174 4.79152 4.83843 4.86713 4.88193 Alpha virt. eigenvalues -- 4.89285 4.93473 4.94761 4.99397 5.05298 Alpha virt. eigenvalues -- 5.07687 5.08301 5.11473 5.13871 5.16831 Alpha virt. eigenvalues -- 5.19169 5.22072 5.24540 5.27853 5.29089 Alpha virt. eigenvalues -- 5.32064 5.35531 5.36464 5.39874 5.41460 Alpha virt. eigenvalues -- 5.42768 5.45034 5.47504 5.51689 5.51842 Alpha virt. eigenvalues -- 5.57143 5.58426 5.62927 5.64320 5.66150 Alpha virt. eigenvalues -- 5.66700 5.70291 5.71358 5.76224 5.78567 Alpha virt. eigenvalues -- 5.87897 6.06443 6.08446 6.26557 6.27359 Alpha virt. eigenvalues -- 6.37109 6.43971 6.49883 6.72996 6.78394 Alpha virt. eigenvalues -- 6.80915 6.91937 6.97053 6.99396 7.07852 Alpha virt. eigenvalues -- 7.14606 7.28449 7.34890 7.64658 7.80083 Alpha virt. eigenvalues -- 23.32412 23.65026 23.76151 23.89624 23.95723 Alpha virt. eigenvalues -- 44.55458 44.71491 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.890575 -0.326685 0.083050 0.007011 -0.004038 -0.016825 2 C -0.326685 6.500313 -1.007075 -0.050928 -0.026845 0.050579 3 C 0.083050 -1.007075 7.750809 0.215732 0.414427 -0.179010 4 H 0.007011 -0.050928 0.215732 0.300013 0.008108 0.014751 5 H -0.004038 -0.026845 0.414427 0.008108 0.401761 0.002669 6 C -0.016825 0.050579 -0.179010 0.014751 0.002669 5.612220 7 O -0.092112 0.030764 -0.001028 0.000710 0.001281 -0.138295 8 H 0.129005 0.089345 -0.135885 0.004803 0.000401 0.061860 9 C 0.002022 -0.017808 0.041768 -0.023136 0.007029 -0.255859 10 H 0.000939 -0.013530 0.012005 -0.003882 -0.001005 -0.061338 11 H -0.000142 0.017378 -0.032924 -0.009079 -0.001790 -0.026041 12 H -0.000028 0.002410 -0.009138 -0.000054 -0.001631 -0.008329 13 C 0.029669 0.082688 -0.231961 0.020140 -0.026705 0.026391 14 H 0.005259 -0.041705 0.019312 0.000467 -0.002170 -0.019617 15 H 0.007308 -0.051776 -0.021476 -0.000355 -0.005837 0.001450 16 H -0.007867 -0.064150 0.006967 0.003108 -0.001393 0.002899 17 H -0.007535 0.045942 -0.026631 -0.001306 -0.005585 0.351414 7 8 9 10 11 12 1 O -0.092112 0.129005 0.002022 0.000939 -0.000142 -0.000028 2 C 0.030764 0.089345 -0.017808 -0.013530 0.017378 0.002410 3 C -0.001028 -0.135885 0.041768 0.012005 -0.032924 -0.009138 4 H 0.000710 0.004803 -0.023136 -0.003882 -0.009079 -0.000054 5 H 0.001281 0.000401 0.007029 -0.001005 -0.001790 -0.001631 6 C -0.138295 0.061860 -0.255859 -0.061338 -0.026041 -0.008329 7 O 8.980947 0.031578 -0.001987 -0.000285 -0.004846 -0.009437 8 H 0.031578 0.443335 -0.007531 -0.000023 -0.001022 0.002286 9 C -0.001987 -0.007531 6.297226 0.430840 0.409422 0.348282 10 H -0.000285 -0.000023 0.430840 0.334699 0.020021 0.021388 11 H -0.004846 -0.001022 0.409422 0.020021 0.347590 0.019735 12 H -0.009437 0.002286 0.348282 0.021388 0.019735 0.308612 13 C -0.001512 -0.014687 0.002922 0.000097 -0.001298 0.000549 14 H 0.005158 -0.008432 -0.002144 0.000030 0.000006 0.000017 15 H -0.001329 -0.001802 0.000826 0.000005 0.000205 -0.000038 16 H -0.000070 0.005623 0.000109 0.000036 -0.000091 0.000003 17 H -0.058290 0.009423 -0.095603 -0.007371 -0.005858 0.003333 13 14 15 16 17 1 O 0.029669 0.005259 0.007308 -0.007867 -0.007535 2 C 0.082688 -0.041705 -0.051776 -0.064150 0.045942 3 C -0.231961 0.019312 -0.021476 0.006967 -0.026631 4 H 0.020140 0.000467 -0.000355 0.003108 -0.001306 5 H -0.026705 -0.002170 -0.005837 -0.001393 -0.005585 6 C 0.026391 -0.019617 0.001450 0.002899 0.351414 7 O -0.001512 0.005158 -0.001329 -0.000070 -0.058290 8 H -0.014687 -0.008432 -0.001802 0.005623 0.009423 9 C 0.002922 -0.002144 0.000826 0.000109 -0.095603 10 H 0.000097 0.000030 0.000005 0.000036 -0.007371 11 H -0.001298 0.000006 0.000205 -0.000091 -0.005858 12 H 0.000549 0.000017 -0.000038 0.000003 0.003333 13 C 5.962820 0.381890 0.433215 0.405569 -0.015200 14 H 0.381890 0.366884 0.013047 0.009982 0.004534 15 H 0.433215 0.013047 0.353425 0.025407 -0.001565 16 H 0.405569 0.009982 0.025407 0.336205 -0.001154 17 H -0.015200 0.004534 -0.001565 -0.001154 0.443531 Mulliken charges: 1 1 O -0.699607 2 C 0.781084 3 C -0.898945 4 H 0.513896 5 H 0.241324 6 C 0.581079 7 O -0.741246 8 H 0.391724 9 C -1.136378 10 H 0.267374 11 H 0.268732 12 H 0.322040 13 C -1.054587 14 H 0.267482 15 H 0.249289 16 H 0.278818 17 H 0.367920 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.307883 2 C 0.781084 3 C -0.143725 6 C 0.948999 7 O -0.741246 9 C -0.278233 13 C -0.258997 Electronic spatial extent (au): = 902.1317 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0057 Y= -4.7677 Z= 0.7966 Tot= 4.8338 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8729 YY= -51.2138 ZZ= -43.1987 XY= 0.3579 XZ= 1.8086 YZ= -0.0084 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2223 YY= -6.1186 ZZ= 1.8964 XY= 0.3579 XZ= 1.8086 YZ= -0.0084 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.8239 YYY= -57.5207 ZZZ= 9.1798 XYY= -1.1195 XXY= -24.1555 XXZ= 6.4840 XZZ= -5.3750 YZZ= -13.3009 YYZ= 2.4223 XYZ= 1.5859 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -711.3567 YYYY= -296.0600 ZZZZ= -131.8527 XXXY= -4.6489 XXXZ= -3.4840 YYYX= 2.2299 YYYZ= -1.3438 ZZZX= 6.7762 ZZZY= 0.2290 XXYY= -196.7024 XXZZ= -146.6828 YYZZ= -74.8019 XXYZ= 2.0169 YYXZ= 4.6534 ZZXY= -0.4050 N-N= 3.206256373199D+02 E-N=-1.451675293496D+03 KE= 3.453053083969D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 109.081 -0.749 91.337 -4.605 2.879 78.134 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000899076 0.000129667 -0.000111268 2 6 0.000041722 -0.000927029 -0.000302662 3 6 0.003176185 -0.001528611 -0.003512896 4 1 -0.000411633 -0.000074099 0.000627367 5 1 0.000667346 -0.000873339 -0.000592614 6 6 -0.004069375 0.001722417 0.003279621 7 8 -0.002911913 0.000538539 0.001307297 8 1 0.003221944 0.000874398 -0.001235769 9 6 -0.000417985 -0.000024752 0.000146831 10 1 -0.000008087 0.000125184 0.000018157 11 1 0.000391300 0.000005801 0.000149942 12 1 -0.000676515 -0.000526649 -0.000179063 13 6 -0.000121483 0.000117073 0.000115632 14 1 -0.000021167 0.000048757 0.000150594 15 1 0.000126356 0.000061867 0.000117598 16 1 -0.000132295 0.000000962 0.000017574 17 1 0.000246525 0.000329812 0.000003659 ------------------------------------------------------------------- Cartesian Forces: Max 0.004069375 RMS 0.001280017 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 40 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10000 NET REACTION COORDINATE UP TO THIS POINT = 0.10000 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.280291 1.556165 -0.450723 2 6 0 1.279314 0.237404 -0.343003 3 6 0 0.263237 -0.489127 -0.882029 4 1 0 -0.328130 -0.067583 -1.681498 5 1 0 0.218707 -1.554818 -0.724905 6 6 0 -1.157718 0.424079 0.462243 7 8 0 -1.052380 1.644953 0.202216 8 1 0 0.294290 1.831243 -0.263615 9 6 0 -2.355620 -0.341592 -0.023009 10 1 0 -2.617730 -0.053032 -1.038038 11 1 0 -2.227643 -1.418429 0.047669 12 1 0 -3.170881 -0.045202 0.641408 13 6 0 2.355120 -0.341728 0.510947 14 1 0 2.294887 0.077429 1.516525 15 1 0 2.287725 -1.425096 0.554226 16 1 0 3.325619 -0.058958 0.100389 17 1 0 -0.689088 0.024292 1.371197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.323154 0.000000 3 C 2.324574 1.360444 0.000000 4 H 2.595839 2.113874 1.080076 0.000000 5 H 3.298538 2.117261 1.078132 1.850937 0.000000 6 C 2.838840 2.573402 2.158733 2.350654 2.686987 7 O 2.423957 2.777635 2.731434 2.646828 3.565634 8 H 1.040612 1.875340 2.401566 2.450171 3.418173 9 C 4.123623 3.694642 2.760090 2.633701 2.931166 10 H 4.257818 3.969179 2.917960 2.378344 3.224715 11 H 4.626252 3.897840 2.816456 2.902232 2.569066 12 H 4.854900 4.566527 3.783001 3.671189 3.954119 13 C 2.383708 1.490631 2.517554 3.475888 2.750123 14 H 2.661979 2.124812 3.194002 4.138671 3.463923 15 H 3.303447 2.141452 2.652813 3.699189 2.435948 16 H 2.663778 2.114660 3.244745 4.065104 3.545646 17 H 3.089414 2.618874 2.499510 3.075334 2.776927 6 7 8 9 10 6 C 0.000000 7 O 1.252694 0.000000 8 H 2.148327 1.437088 0.000000 9 C 1.502229 2.386530 3.435277 0.000000 10 H 2.147117 2.621393 3.553883 1.087314 0.000000 11 H 2.170587 3.284728 4.125217 1.086716 1.787523 12 H 2.074885 2.745462 4.043207 1.092679 1.768213 13 C 3.595673 3.956422 3.093343 4.740905 5.216506 14 H 3.626591 3.922848 3.201117 4.916601 5.538648 15 H 3.911393 4.550320 3.904663 4.802899 5.336793 16 H 4.523779 4.698995 3.590865 5.689603 6.051400 17 H 1.098018 2.031019 2.627682 2.203410 3.087079 11 12 13 14 15 11 H 0.000000 12 H 1.768609 0.000000 13 C 4.730288 5.535489 0.000000 14 H 4.984818 5.536740 1.091105 0.000000 15 H 4.543699 5.630994 1.086324 1.784279 0.000000 16 H 5.717487 6.519003 1.091048 1.756830 1.774690 17 H 2.490046 2.587802 3.184525 2.987984 3.410217 16 17 16 H 0.000000 17 H 4.211858 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5111547 1.7612612 1.4836722 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 319.9136247296 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.280291 1.556165 -0.450723 2 C 2 1.9255 1.100 1.279314 0.237404 -0.343003 3 C 3 1.9255 1.100 0.263237 -0.489127 -0.882029 4 H 4 1.4430 1.100 -0.328130 -0.067583 -1.681498 5 H 5 1.4430 1.100 0.218707 -1.554818 -0.724905 6 C 6 1.9255 1.100 -1.157718 0.424079 0.462243 7 O 7 1.7500 1.100 -1.052380 1.644953 0.202216 8 H 8 1.4430 1.100 0.294290 1.831243 -0.263615 9 C 9 1.9255 1.100 -2.355620 -0.341592 -0.023009 10 H 10 1.4430 1.100 -2.617730 -0.053032 -1.038038 11 H 11 1.4430 1.100 -2.227643 -1.418429 0.047669 12 H 12 1.4430 1.100 -3.170881 -0.045202 0.641408 13 C 13 1.9255 1.100 2.355120 -0.341728 0.510947 14 H 14 1.4430 1.100 2.294887 0.077429 1.516525 15 H 15 1.4430 1.100 2.287725 -1.425096 0.554226 16 H 16 1.4430 1.100 3.325619 -0.058958 0.100389 17 H 17 1.4430 1.100 -0.689088 0.024292 1.371197 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.50D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.004326 0.000267 0.000721 Rot= 1.000000 -0.000551 -0.000074 -0.000319 Ang= -0.07 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5187675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1309. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1289 1127. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1309. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1278 835. Error on total polarization charges = 0.01173 SCF Done: E(RM062X) = -346.941584192 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.15062313D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63915 -19.61528 -10.64134 -10.62409 -10.53978 Alpha occ. eigenvalues -- -10.53867 -10.53561 -1.19431 -1.15193 -0.89013 Alpha occ. eigenvalues -- -0.84684 -0.80100 -0.68054 -0.66549 -0.59881 Alpha occ. eigenvalues -- -0.56144 -0.54884 -0.53292 -0.51004 -0.49855 Alpha occ. eigenvalues -- -0.47889 -0.46103 -0.45914 -0.44690 -0.41699 Alpha occ. eigenvalues -- -0.39764 -0.34184 -0.29764 Alpha virt. eigenvalues -- -0.00802 0.01561 0.03090 0.03409 0.03882 Alpha virt. eigenvalues -- 0.05960 0.06344 0.06621 0.07352 0.08105 Alpha virt. eigenvalues -- 0.08986 0.10078 0.10594 0.10801 0.12518 Alpha virt. eigenvalues -- 0.13042 0.13881 0.14685 0.14882 0.15379 Alpha virt. eigenvalues -- 0.16773 0.17493 0.18479 0.19838 0.20325 Alpha virt. eigenvalues -- 0.20514 0.21651 0.21959 0.22785 0.24624 Alpha virt. eigenvalues -- 0.25361 0.25647 0.25799 0.25865 0.26449 Alpha virt. eigenvalues -- 0.26830 0.27884 0.28133 0.28772 0.29257 Alpha virt. eigenvalues -- 0.29851 0.30188 0.30443 0.30822 0.31538 Alpha virt. eigenvalues -- 0.31826 0.32251 0.32687 0.33084 0.33834 Alpha virt. eigenvalues -- 0.34582 0.34949 0.36453 0.36543 0.37474 Alpha virt. eigenvalues -- 0.38096 0.38216 0.39294 0.39879 0.40264 Alpha virt. eigenvalues -- 0.40861 0.41330 0.41944 0.42247 0.42768 Alpha virt. eigenvalues -- 0.43181 0.43609 0.44166 0.45248 0.46064 Alpha virt. eigenvalues -- 0.46646 0.48113 0.48513 0.49765 0.49980 Alpha virt. eigenvalues -- 0.50438 0.51053 0.51972 0.52262 0.53957 Alpha virt. eigenvalues -- 0.54345 0.54542 0.55755 0.56880 0.57108 Alpha virt. eigenvalues -- 0.57658 0.58562 0.58953 0.60204 0.60633 Alpha virt. eigenvalues -- 0.61334 0.62301 0.63433 0.63857 0.64907 Alpha virt. eigenvalues -- 0.66766 0.67529 0.67991 0.69291 0.69973 Alpha virt. eigenvalues -- 0.70765 0.71489 0.72123 0.72624 0.73213 Alpha virt. eigenvalues -- 0.74154 0.74679 0.75657 0.76569 0.77066 Alpha virt. eigenvalues -- 0.77268 0.77955 0.79057 0.79660 0.80721 Alpha virt. eigenvalues -- 0.81310 0.82983 0.84268 0.84407 0.85227 Alpha virt. eigenvalues -- 0.87502 0.89062 0.89526 0.90212 0.91572 Alpha virt. eigenvalues -- 0.94092 0.95292 0.96555 0.97994 0.99045 Alpha virt. eigenvalues -- 1.00316 1.02177 1.03381 1.04598 1.05885 Alpha virt. eigenvalues -- 1.08357 1.09063 1.10271 1.12313 1.13032 Alpha virt. eigenvalues -- 1.14316 1.16916 1.17893 1.19421 1.21277 Alpha virt. eigenvalues -- 1.22265 1.23324 1.24949 1.25833 1.27168 Alpha virt. eigenvalues -- 1.27780 1.29162 1.31381 1.31962 1.32932 Alpha virt. eigenvalues -- 1.34162 1.36361 1.37357 1.38273 1.39277 Alpha virt. eigenvalues -- 1.40714 1.41549 1.42989 1.43891 1.44573 Alpha virt. eigenvalues -- 1.48260 1.49931 1.51254 1.51971 1.53975 Alpha virt. eigenvalues -- 1.55256 1.56925 1.58922 1.61329 1.61848 Alpha virt. eigenvalues -- 1.63755 1.65530 1.66423 1.67110 1.68655 Alpha virt. eigenvalues -- 1.69250 1.70127 1.71079 1.72322 1.75280 Alpha virt. eigenvalues -- 1.76712 1.79450 1.82862 1.85427 1.90476 Alpha virt. eigenvalues -- 1.91218 1.92092 1.92786 1.95047 1.98556 Alpha virt. eigenvalues -- 1.99935 2.04059 2.06844 2.10849 2.12705 Alpha virt. eigenvalues -- 2.15101 2.17829 2.21846 2.25086 2.27763 Alpha virt. eigenvalues -- 2.29933 2.31983 2.33606 2.35113 2.37216 Alpha virt. eigenvalues -- 2.39571 2.44158 2.48945 2.52020 2.53515 Alpha virt. eigenvalues -- 2.55679 2.62053 2.63330 2.66997 2.76498 Alpha virt. eigenvalues -- 2.77181 2.78849 2.79299 2.79640 2.82809 Alpha virt. eigenvalues -- 2.84088 2.86996 2.87311 2.88610 2.90073 Alpha virt. eigenvalues -- 2.91408 2.92579 2.93584 2.94614 2.96363 Alpha virt. eigenvalues -- 2.98532 2.99964 3.02559 3.03753 3.05221 Alpha virt. eigenvalues -- 3.06699 3.07212 3.08478 3.10677 3.10771 Alpha virt. eigenvalues -- 3.11819 3.12591 3.13934 3.16056 3.19117 Alpha virt. eigenvalues -- 3.20561 3.20982 3.24407 3.26726 3.28197 Alpha virt. eigenvalues -- 3.31599 3.32311 3.33865 3.35230 3.36305 Alpha virt. eigenvalues -- 3.37284 3.38593 3.39915 3.40859 3.42383 Alpha virt. eigenvalues -- 3.44259 3.45290 3.45635 3.47645 3.49082 Alpha virt. eigenvalues -- 3.50111 3.52777 3.52973 3.54275 3.56069 Alpha virt. eigenvalues -- 3.58583 3.59546 3.60673 3.62624 3.64525 Alpha virt. eigenvalues -- 3.65622 3.67066 3.68465 3.70503 3.72352 Alpha virt. eigenvalues -- 3.73977 3.74429 3.79306 3.81340 3.83932 Alpha virt. eigenvalues -- 3.85646 3.86589 3.88463 3.90925 3.93071 Alpha virt. eigenvalues -- 3.93185 3.94783 3.96374 3.97840 3.99179 Alpha virt. eigenvalues -- 4.01131 4.02601 4.04843 4.05385 4.07371 Alpha virt. eigenvalues -- 4.07755 4.10716 4.11619 4.11955 4.12678 Alpha virt. eigenvalues -- 4.13861 4.14923 4.15709 4.16311 4.19615 Alpha virt. eigenvalues -- 4.22264 4.23963 4.26048 4.28410 4.30385 Alpha virt. eigenvalues -- 4.32550 4.33391 4.34919 4.38126 4.39555 Alpha virt. eigenvalues -- 4.41792 4.43842 4.44430 4.47772 4.50104 Alpha virt. eigenvalues -- 4.52132 4.52302 4.58254 4.63467 4.65672 Alpha virt. eigenvalues -- 4.68063 4.70294 4.71679 4.73786 4.74781 Alpha virt. eigenvalues -- 4.78515 4.79511 4.83926 4.86428 4.87916 Alpha virt. eigenvalues -- 4.89452 4.93236 4.94957 4.99436 5.04764 Alpha virt. eigenvalues -- 5.06938 5.08497 5.10842 5.13225 5.15758 Alpha virt. eigenvalues -- 5.19246 5.22037 5.24465 5.27808 5.28898 Alpha virt. eigenvalues -- 5.31944 5.34951 5.36520 5.39579 5.40972 Alpha virt. eigenvalues -- 5.42242 5.45066 5.46942 5.51566 5.52744 Alpha virt. eigenvalues -- 5.56444 5.58322 5.63064 5.63678 5.65554 Alpha virt. eigenvalues -- 5.66793 5.71008 5.71382 5.76860 5.78694 Alpha virt. eigenvalues -- 5.87647 6.04752 6.10053 6.26864 6.28427 Alpha virt. eigenvalues -- 6.37719 6.44507 6.54111 6.73266 6.77897 Alpha virt. eigenvalues -- 6.80288 6.91361 6.96816 6.98472 7.07244 Alpha virt. eigenvalues -- 7.14520 7.27822 7.34392 7.63283 7.78191 Alpha virt. eigenvalues -- 23.31286 23.67390 23.76416 23.89838 23.96600 Alpha virt. eigenvalues -- 44.54935 44.70296 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.880909 -0.352063 0.094538 0.006288 -0.003605 -0.016251 2 C -0.352063 6.647401 -1.090543 -0.049172 -0.039466 0.045541 3 C 0.094538 -1.090543 7.842968 0.212626 0.430306 -0.184333 4 H 0.006288 -0.049172 0.212626 0.293451 0.008313 0.014403 5 H -0.003605 -0.039466 0.430306 0.008313 0.410095 0.001420 6 C -0.016251 0.045541 -0.184333 0.014403 0.001420 5.564607 7 O -0.081355 0.029456 0.000940 0.000325 0.002021 -0.111228 8 H 0.132081 0.093644 -0.140791 0.004234 0.000931 0.055519 9 C 0.001346 -0.010631 0.025322 -0.021730 0.009325 -0.235672 10 H 0.001058 -0.013809 0.012819 -0.004110 -0.000610 -0.064733 11 H 0.000032 0.016520 -0.030900 -0.007662 -0.001999 -0.030182 12 H -0.000079 0.002380 -0.009159 0.000163 -0.001890 0.001187 13 C 0.031452 0.083611 -0.246888 0.020283 -0.026807 0.026894 14 H 0.005600 -0.043733 0.022589 0.000493 -0.002025 -0.020249 15 H 0.007460 -0.049183 -0.025743 -0.000444 -0.006483 0.001278 16 H -0.007825 -0.064828 0.007493 0.003250 -0.001216 0.003529 17 H -0.008650 0.047696 -0.038967 -0.001252 -0.006403 0.359155 7 8 9 10 11 12 1 O -0.081355 0.132081 0.001346 0.001058 0.000032 -0.000079 2 C 0.029456 0.093644 -0.010631 -0.013809 0.016520 0.002380 3 C 0.000940 -0.140791 0.025322 0.012819 -0.030900 -0.009159 4 H 0.000325 0.004234 -0.021730 -0.004110 -0.007662 0.000163 5 H 0.002021 0.000931 0.009325 -0.000610 -0.001999 -0.001890 6 C -0.111228 0.055519 -0.235672 -0.064733 -0.030182 0.001187 7 O 8.956686 0.012543 -0.008205 -0.000555 -0.004348 -0.010015 8 H 0.012543 0.470185 -0.005532 -0.000012 -0.001074 0.002051 9 C -0.008205 -0.005532 6.286396 0.432404 0.411840 0.337733 10 H -0.000555 -0.000012 0.432404 0.335396 0.019941 0.020348 11 H -0.004348 -0.001074 0.411840 0.019941 0.346269 0.019213 12 H -0.010015 0.002051 0.337733 0.020348 0.019213 0.308962 13 C -0.002142 -0.015961 0.003728 0.000013 -0.001363 0.000535 14 H 0.005266 -0.009422 -0.002231 0.000029 0.000005 0.000023 15 H -0.001342 -0.001665 0.000791 0.000013 0.000240 -0.000040 16 H 0.000005 0.006385 0.000147 0.000034 -0.000099 0.000004 17 H -0.058371 0.012253 -0.094093 -0.008044 -0.006152 0.004892 13 14 15 16 17 1 O 0.031452 0.005600 0.007460 -0.007825 -0.008650 2 C 0.083611 -0.043733 -0.049183 -0.064828 0.047696 3 C -0.246888 0.022589 -0.025743 0.007493 -0.038967 4 H 0.020283 0.000493 -0.000444 0.003250 -0.001252 5 H -0.026807 -0.002025 -0.006483 -0.001216 -0.006403 6 C 0.026894 -0.020249 0.001278 0.003529 0.359155 7 O -0.002142 0.005266 -0.001342 0.000005 -0.058371 8 H -0.015961 -0.009422 -0.001665 0.006385 0.012253 9 C 0.003728 -0.002231 0.000791 0.000147 -0.094093 10 H 0.000013 0.000029 0.000013 0.000034 -0.008044 11 H -0.001363 0.000005 0.000240 -0.000099 -0.006152 12 H 0.000535 0.000023 -0.000040 0.000004 0.004892 13 C 5.977670 0.383062 0.435771 0.403140 -0.014984 14 H 0.383062 0.368822 0.012923 0.008882 0.004101 15 H 0.435771 0.012923 0.355065 0.025200 -0.001467 16 H 0.403140 0.008882 0.025200 0.337833 -0.001244 17 H -0.014984 0.004101 -0.001467 -0.001244 0.445280 Mulliken charges: 1 1 O -0.690934 2 C 0.747180 3 C -0.882279 4 H 0.520541 5 H 0.228095 6 C 0.589115 7 O -0.729685 8 H 0.384632 9 C -1.130937 10 H 0.269819 11 H 0.269720 12 H 0.323693 13 C -1.058013 14 H 0.265864 15 H 0.247625 16 H 0.279312 17 H 0.366251 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.306302 2 C 0.747180 3 C -0.133643 6 C 0.955366 7 O -0.729685 9 C -0.267705 13 C -0.265212 Electronic spatial extent (au): = 906.3900 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3886 Y= -4.6440 Z= 0.9244 Tot= 4.7511 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8757 YY= -51.0336 ZZ= -43.2982 XY= 0.2569 XZ= 1.8062 YZ= -0.0128 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1935 YY= -5.9644 ZZ= 1.7710 XY= 0.2569 XZ= 1.8062 YZ= -0.0128 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.6889 YYY= -57.0242 ZZZ= 9.5293 XYY= -1.6373 XXY= -23.9881 XXZ= 6.6640 XZZ= -5.8970 YZZ= -13.1380 YYZ= 2.5362 XYZ= 1.5130 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -714.7837 YYYY= -295.8944 ZZZZ= -134.3107 XXXY= -3.7998 XXXZ= -2.8594 YYYX= 2.5954 YYYZ= -1.8935 ZZZX= 7.9245 ZZZY= -0.4862 XXYY= -197.2459 XXZZ= -147.6933 YYZZ= -75.2351 XXYZ= 1.9505 YYXZ= 5.0288 ZZXY= -0.1800 N-N= 3.199136247296D+02 E-N=-1.450276845890D+03 KE= 3.453414243630D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.212 0.114 91.410 -3.513 3.018 78.074 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001949119 -0.000175490 -0.000318368 2 6 0.000558218 -0.001181724 -0.000583536 3 6 0.004673287 -0.002421315 -0.005702416 4 1 -0.000473537 -0.000270076 0.001037080 5 1 0.001312032 -0.001436280 -0.001228968 6 6 -0.006383992 0.002167907 0.005247158 7 8 -0.004619254 0.001428619 0.002107074 8 1 0.004552269 0.001604509 -0.001881909 9 6 -0.000901010 0.000089009 0.000460937 10 1 -0.000009068 0.000256024 0.000102785 11 1 0.000728801 0.000104852 0.000319442 12 1 -0.001542998 -0.001068589 -0.000328347 13 6 -0.000084747 0.000072945 0.000191582 14 1 -0.000076467 0.000075112 0.000241614 15 1 0.000269406 0.000019731 0.000268745 16 1 -0.000141378 -0.000023552 0.000086362 17 1 0.000189320 0.000758318 -0.000019236 ------------------------------------------------------------------- Cartesian Forces: Max 0.006383992 RMS 0.002013674 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 40 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09982 NET REACTION COORDINATE UP TO THIS POINT = 0.19982 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.283541 1.557877 -0.451550 2 6 0 1.279903 0.230973 -0.346070 3 6 0 0.282664 -0.497608 -0.900675 4 1 0 -0.330632 -0.068062 -1.679017 5 1 0 0.223852 -1.560273 -0.729957 6 6 0 -1.180201 0.437209 0.479755 7 8 0 -1.068317 1.646438 0.210360 8 1 0 0.313110 1.836114 -0.270592 9 6 0 -2.359288 -0.341831 -0.021696 10 1 0 -2.617750 -0.052046 -1.037280 11 1 0 -2.225008 -1.417821 0.048941 12 1 0 -3.177441 -0.049351 0.640395 13 6 0 2.355056 -0.341810 0.511946 14 1 0 2.294579 0.077656 1.517310 15 1 0 2.288848 -1.425239 0.555313 16 1 0 3.325373 -0.059099 0.100796 17 1 0 -0.688288 0.026872 1.372020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.331094 0.000000 3 C 2.329911 1.353847 0.000000 4 H 2.599212 2.111869 1.080026 0.000000 5 H 3.305043 2.114516 1.077897 1.853338 0.000000 6 C 2.862385 2.603196 2.217982 2.374313 2.724831 7 O 2.444833 2.797730 2.767034 2.655830 3.582861 8 H 1.025621 1.875330 2.417476 2.454373 3.428473 9 C 4.130844 3.698248 2.788688 2.633840 2.942592 10 H 4.260869 3.968573 2.937616 2.375498 3.231702 11 H 4.627654 3.893450 2.834957 2.897645 2.573692 12 H 4.865787 4.573796 3.814204 3.672103 3.966048 13 C 2.384382 1.490042 2.512883 3.476805 2.751182 14 H 2.662642 2.127266 3.197716 4.138777 3.467122 15 H 3.305056 2.138574 2.646729 3.700788 2.436054 16 H 2.662475 2.113712 3.233158 4.066225 3.544447 17 H 3.091520 2.620547 2.526454 3.073395 2.787352 6 7 8 9 10 6 C 0.000000 7 O 1.243915 0.000000 8 H 2.179434 1.475002 0.000000 9 C 1.499535 2.381947 3.456459 0.000000 10 H 2.146466 2.615759 3.569719 1.087285 0.000000 11 H 2.172178 3.279279 4.139110 1.086634 1.788704 12 H 2.061920 2.740261 4.070481 1.092374 1.768574 13 C 3.620213 3.970335 3.086302 4.744451 5.216594 14 H 3.644159 3.934242 3.196089 4.919654 5.538387 15 H 3.938111 4.563414 3.901549 4.807482 5.338231 16 H 4.548640 4.714379 3.578197 5.693006 6.051114 17 H 1.098404 2.029007 2.640895 2.206949 3.087681 11 12 13 14 15 11 H 0.000000 12 H 1.769083 0.000000 13 C 4.727489 5.541710 0.000000 14 H 4.981890 5.543294 1.091039 0.000000 15 H 4.542176 5.637430 1.086316 1.784423 0.000000 16 H 5.714503 6.525170 1.091094 1.757200 1.774065 17 H 2.489815 2.595566 3.183959 2.986836 3.411594 16 17 16 H 0.000000 17 H 4.211043 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4705973 1.7463634 1.4741220 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 319.0562666487 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.283541 1.557877 -0.451550 2 C 2 1.9255 1.100 1.279903 0.230973 -0.346070 3 C 3 1.9255 1.100 0.282664 -0.497608 -0.900675 4 H 4 1.4430 1.100 -0.330632 -0.068062 -1.679017 5 H 5 1.4430 1.100 0.223852 -1.560273 -0.729957 6 C 6 1.9255 1.100 -1.180201 0.437209 0.479755 7 O 7 1.7500 1.100 -1.068317 1.646438 0.210360 8 H 8 1.4430 1.100 0.313110 1.836114 -0.270592 9 C 9 1.9255 1.100 -2.359288 -0.341831 -0.021696 10 H 10 1.4430 1.100 -2.617750 -0.052046 -1.037280 11 H 11 1.4430 1.100 -2.225008 -1.417821 0.048941 12 H 12 1.4430 1.100 -3.177441 -0.049351 0.640395 13 C 13 1.9255 1.100 2.355056 -0.341810 0.511946 14 H 14 1.4430 1.100 2.294579 0.077656 1.517310 15 H 15 1.4430 1.100 2.288848 -1.425239 0.555313 16 H 16 1.4430 1.100 3.325373 -0.059099 0.100796 17 H 17 1.4430 1.100 -0.688288 0.026872 1.372020 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.49D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.003782 0.000253 0.000761 Rot= 1.000000 -0.000505 -0.000120 -0.000176 Ang= -0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5187675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1308 1011. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 1.11D-15 for 1123 250. Error on total polarization charges = 0.01174 SCF Done: E(RM062X) = -346.943125462 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.15213776D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63797 -19.61949 -10.64306 -10.61929 -10.53969 Alpha occ. eigenvalues -- -10.53830 -10.53295 -1.19310 -1.15642 -0.88889 Alpha occ. eigenvalues -- -0.84838 -0.79925 -0.68048 -0.66605 -0.59702 Alpha occ. eigenvalues -- -0.55980 -0.55082 -0.53245 -0.51360 -0.49963 Alpha occ. eigenvalues -- -0.47788 -0.46140 -0.45939 -0.44559 -0.41965 Alpha occ. eigenvalues -- -0.39676 -0.34372 -0.29722 Alpha virt. eigenvalues -- -0.00543 0.01566 0.03059 0.03371 0.03877 Alpha virt. eigenvalues -- 0.05920 0.06333 0.06539 0.07328 0.08115 Alpha virt. eigenvalues -- 0.08803 0.10042 0.10558 0.10804 0.12506 Alpha virt. eigenvalues -- 0.12993 0.13874 0.14675 0.14820 0.15380 Alpha virt. eigenvalues -- 0.16775 0.17457 0.18447 0.19792 0.20232 Alpha virt. eigenvalues -- 0.20519 0.21644 0.21921 0.22751 0.24626 Alpha virt. eigenvalues -- 0.25311 0.25637 0.25758 0.25948 0.26447 Alpha virt. eigenvalues -- 0.26830 0.27939 0.28153 0.28728 0.29297 Alpha virt. eigenvalues -- 0.29795 0.30177 0.30405 0.30788 0.31525 Alpha virt. eigenvalues -- 0.31809 0.32261 0.32670 0.33024 0.33862 Alpha virt. eigenvalues -- 0.34551 0.34960 0.36408 0.36580 0.37432 Alpha virt. eigenvalues -- 0.38076 0.38188 0.39252 0.39762 0.40271 Alpha virt. eigenvalues -- 0.40805 0.41417 0.41913 0.42220 0.42747 Alpha virt. eigenvalues -- 0.43299 0.43647 0.44171 0.45232 0.45956 Alpha virt. eigenvalues -- 0.46606 0.48138 0.48502 0.49702 0.49939 Alpha virt. eigenvalues -- 0.50488 0.51140 0.52011 0.52171 0.54029 Alpha virt. eigenvalues -- 0.54223 0.54476 0.55668 0.56643 0.57005 Alpha virt. eigenvalues -- 0.57592 0.58510 0.58854 0.60009 0.60745 Alpha virt. eigenvalues -- 0.61311 0.62131 0.63315 0.63648 0.64870 Alpha virt. eigenvalues -- 0.66793 0.67424 0.68005 0.69431 0.69995 Alpha virt. eigenvalues -- 0.70744 0.71428 0.72026 0.72590 0.73292 Alpha virt. eigenvalues -- 0.74095 0.74590 0.75680 0.76576 0.77083 Alpha virt. eigenvalues -- 0.77280 0.78053 0.79091 0.79651 0.80668 Alpha virt. eigenvalues -- 0.81259 0.82951 0.84166 0.84503 0.85312 Alpha virt. eigenvalues -- 0.87503 0.88937 0.89522 0.90434 0.91140 Alpha virt. eigenvalues -- 0.93963 0.95068 0.96191 0.97877 0.98951 Alpha virt. eigenvalues -- 1.00435 1.02258 1.03289 1.04481 1.05724 Alpha virt. eigenvalues -- 1.08400 1.08978 1.09792 1.12156 1.13036 Alpha virt. eigenvalues -- 1.13972 1.16600 1.17517 1.19463 1.20731 Alpha virt. eigenvalues -- 1.22345 1.23442 1.24745 1.25726 1.27225 Alpha virt. eigenvalues -- 1.27819 1.29194 1.31056 1.31715 1.32740 Alpha virt. eigenvalues -- 1.33997 1.36257 1.37353 1.38077 1.39299 Alpha virt. eigenvalues -- 1.40215 1.41325 1.42802 1.43841 1.44335 Alpha virt. eigenvalues -- 1.48090 1.49816 1.51403 1.52054 1.53618 Alpha virt. eigenvalues -- 1.55025 1.56891 1.58372 1.60975 1.61662 Alpha virt. eigenvalues -- 1.63256 1.65451 1.66333 1.67107 1.68686 Alpha virt. eigenvalues -- 1.68984 1.69751 1.70891 1.72320 1.74937 Alpha virt. eigenvalues -- 1.76578 1.79939 1.82516 1.85551 1.90350 Alpha virt. eigenvalues -- 1.91351 1.91895 1.92631 1.94603 1.98650 Alpha virt. eigenvalues -- 2.00104 2.03925 2.06539 2.10459 2.12278 Alpha virt. eigenvalues -- 2.14633 2.17523 2.22130 2.24623 2.27511 Alpha virt. eigenvalues -- 2.29806 2.32198 2.32901 2.34199 2.36109 Alpha virt. eigenvalues -- 2.38764 2.43646 2.48581 2.51360 2.53328 Alpha virt. eigenvalues -- 2.55304 2.61531 2.62891 2.66569 2.75923 Alpha virt. eigenvalues -- 2.77435 2.78629 2.79286 2.79815 2.82936 Alpha virt. eigenvalues -- 2.84536 2.87065 2.87160 2.88329 2.90218 Alpha virt. eigenvalues -- 2.91538 2.91615 2.93388 2.94479 2.95745 Alpha virt. eigenvalues -- 2.97597 2.99281 3.02013 3.03482 3.04383 Alpha virt. eigenvalues -- 3.06223 3.07120 3.08296 3.09710 3.10296 Alpha virt. eigenvalues -- 3.11478 3.12449 3.14033 3.15509 3.18473 Alpha virt. eigenvalues -- 3.19466 3.21045 3.24825 3.27057 3.28238 Alpha virt. eigenvalues -- 3.31510 3.32146 3.33734 3.35405 3.35909 Alpha virt. eigenvalues -- 3.37144 3.38344 3.39039 3.40800 3.41516 Alpha virt. eigenvalues -- 3.43569 3.45189 3.45561 3.47110 3.49772 Alpha virt. eigenvalues -- 3.50496 3.52767 3.53005 3.54244 3.55899 Alpha virt. eigenvalues -- 3.57765 3.59312 3.60209 3.62842 3.63955 Alpha virt. eigenvalues -- 3.65080 3.67226 3.68638 3.70421 3.71851 Alpha virt. eigenvalues -- 3.73501 3.74337 3.78632 3.81202 3.82675 Alpha virt. eigenvalues -- 3.85228 3.85957 3.88133 3.89920 3.92446 Alpha virt. eigenvalues -- 3.93333 3.93884 3.96098 3.97432 3.98899 Alpha virt. eigenvalues -- 4.00936 4.02277 4.04333 4.05017 4.06911 Alpha virt. eigenvalues -- 4.08000 4.10014 4.11782 4.11938 4.12531 Alpha virt. eigenvalues -- 4.13713 4.14704 4.15290 4.16131 4.19799 Alpha virt. eigenvalues -- 4.22624 4.23976 4.25523 4.28317 4.29787 Alpha virt. eigenvalues -- 4.32024 4.32920 4.34967 4.37884 4.39500 Alpha virt. eigenvalues -- 4.41503 4.43782 4.44697 4.47362 4.50158 Alpha virt. eigenvalues -- 4.51513 4.52578 4.57505 4.62780 4.65534 Alpha virt. eigenvalues -- 4.67537 4.70371 4.70889 4.73315 4.75045 Alpha virt. eigenvalues -- 4.78619 4.79738 4.83459 4.85947 4.87510 Alpha virt. eigenvalues -- 4.89878 4.93148 4.95322 4.99511 5.04196 Alpha virt. eigenvalues -- 5.05987 5.08522 5.10184 5.12607 5.14746 Alpha virt. eigenvalues -- 5.19341 5.21913 5.24446 5.27718 5.28776 Alpha virt. eigenvalues -- 5.31737 5.34414 5.36570 5.38922 5.40284 Alpha virt. eigenvalues -- 5.41912 5.45071 5.46408 5.51417 5.53615 Alpha virt. eigenvalues -- 5.55442 5.58385 5.62208 5.63596 5.64561 Alpha virt. eigenvalues -- 5.66843 5.70504 5.72063 5.77097 5.78633 Alpha virt. eigenvalues -- 5.87278 6.02162 6.11585 6.26729 6.29343 Alpha virt. eigenvalues -- 6.38086 6.45131 6.57627 6.72911 6.77105 Alpha virt. eigenvalues -- 6.79688 6.90717 6.95989 6.98012 7.06404 Alpha virt. eigenvalues -- 7.14271 7.27262 7.33642 7.61928 7.75666 Alpha virt. eigenvalues -- 23.30285 23.68877 23.76533 23.89957 23.97046 Alpha virt. eigenvalues -- 44.54431 44.68896 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.872827 -0.371564 0.102469 0.004820 -0.002906 -0.014381 2 C -0.371564 6.765679 -1.143744 -0.047725 -0.053219 0.038310 3 C 0.102469 -1.143744 7.876448 0.211499 0.448829 -0.177792 4 H 0.004820 -0.047725 0.211499 0.288143 0.008480 0.014409 5 H -0.002906 -0.053219 0.448829 0.008480 0.418913 0.000624 6 C -0.014381 0.038310 -0.177792 0.014409 0.000624 5.506173 7 O -0.070261 0.028386 0.002976 0.000019 0.002525 -0.085955 8 H 0.132495 0.095789 -0.141773 0.003996 0.001158 0.048929 9 C 0.000669 -0.004832 0.010466 -0.019815 0.010568 -0.213156 10 H 0.001167 -0.013632 0.013162 -0.004393 -0.000306 -0.067818 11 H 0.000215 0.015498 -0.028523 -0.006469 -0.002142 -0.034435 12 H -0.000140 0.002294 -0.008960 0.000385 -0.002124 0.009960 13 C 0.032408 0.083045 -0.258554 0.020488 -0.027221 0.027079 14 H 0.006133 -0.045651 0.024918 0.000481 -0.001800 -0.020591 15 H 0.007448 -0.046127 -0.030004 -0.000468 -0.007166 0.001155 16 H -0.007939 -0.065053 0.008113 0.003337 -0.001068 0.003933 17 H -0.009732 0.049414 -0.052017 -0.000793 -0.006988 0.365618 7 8 9 10 11 12 1 O -0.070261 0.132495 0.000669 0.001167 0.000215 -0.000140 2 C 0.028386 0.095789 -0.004832 -0.013632 0.015498 0.002294 3 C 0.002976 -0.141773 0.010466 0.013162 -0.028523 -0.008960 4 H 0.000019 0.003996 -0.019815 -0.004393 -0.006469 0.000385 5 H 0.002525 0.001158 0.010568 -0.000306 -0.002142 -0.002124 6 C -0.085955 0.048929 -0.213156 -0.067818 -0.034435 0.009960 7 O 8.930523 -0.003986 -0.013610 -0.000844 -0.003866 -0.010250 8 H -0.003986 0.492643 -0.003840 -0.000003 -0.001086 0.001818 9 C -0.013610 -0.003840 6.272810 0.433536 0.413853 0.328637 10 H -0.000844 -0.000003 0.433536 0.336954 0.019917 0.018960 11 H -0.003866 -0.001086 0.413853 0.019917 0.346039 0.018493 12 H -0.010250 0.001818 0.328637 0.018960 0.018493 0.309440 13 C -0.002468 -0.016888 0.004312 -0.000059 -0.001391 0.000520 14 H 0.005301 -0.010236 -0.002302 0.000030 0.000011 0.000027 15 H -0.001337 -0.001498 0.000715 0.000021 0.000265 -0.000041 16 H 0.000073 0.006959 0.000189 0.000032 -0.000106 0.000004 17 H -0.057842 0.014776 -0.091255 -0.008681 -0.006904 0.006412 13 14 15 16 17 1 O 0.032408 0.006133 0.007448 -0.007939 -0.009732 2 C 0.083045 -0.045651 -0.046127 -0.065053 0.049414 3 C -0.258554 0.024918 -0.030004 0.008113 -0.052017 4 H 0.020488 0.000481 -0.000468 0.003337 -0.000793 5 H -0.027221 -0.001800 -0.007166 -0.001068 -0.006988 6 C 0.027079 -0.020591 0.001155 0.003933 0.365618 7 O -0.002468 0.005301 -0.001337 0.000073 -0.057842 8 H -0.016888 -0.010236 -0.001498 0.006959 0.014776 9 C 0.004312 -0.002302 0.000715 0.000189 -0.091255 10 H -0.000059 0.000030 0.000021 0.000032 -0.008681 11 H -0.001391 0.000011 0.000265 -0.000106 -0.006904 12 H 0.000520 0.000027 -0.000041 0.000004 0.006412 13 C 5.991679 0.384582 0.437772 0.400778 -0.014461 14 H 0.384582 0.370418 0.012814 0.007978 0.003496 15 H 0.437772 0.012814 0.356504 0.025135 -0.001319 16 H 0.400778 0.007978 0.025135 0.338428 -0.001264 17 H -0.014461 0.003496 -0.001319 -0.001264 0.449771 Mulliken charges: 1 1 O -0.683727 2 C 0.713131 3 C -0.857511 4 H 0.523606 5 H 0.213842 6 C 0.597940 7 O -0.719384 8 H 0.380748 9 C -1.126943 10 H 0.271959 11 H 0.270632 12 H 0.324565 13 C -1.061621 14 H 0.264393 15 H 0.246130 16 H 0.280472 17 H 0.361768 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.302979 2 C 0.713131 3 C -0.120063 6 C 0.959708 7 O -0.719384 9 C -0.259787 13 C -0.270626 Electronic spatial extent (au): = 911.5184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7439 Y= -4.5292 Z= 1.0467 Tot= 4.7078 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8849 YY= -50.8759 ZZ= -43.3982 XY= 0.1772 XZ= 1.8027 YZ= -0.0246 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1681 YY= -5.8229 ZZ= 1.6548 XY= 0.1772 XZ= 1.8027 YZ= -0.0246 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.4609 YYY= -56.5682 ZZZ= 9.9026 XYY= -2.0685 XXY= -23.8698 XXZ= 6.8533 XZZ= -6.3775 YZZ= -12.9873 YYZ= 2.6234 XYZ= 1.4523 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -719.0585 YYYY= -295.9778 ZZZZ= -136.9327 XXXY= -2.9494 XXXZ= -2.0879 YYYX= 3.1381 YYYZ= -2.5304 ZZZX= 9.2181 ZZZY= -1.2318 XXYY= -198.0702 XXZZ= -148.8341 YYZZ= -75.7367 XXYZ= 1.8725 YYXZ= 5.4662 ZZXY= 0.0670 N-N= 3.190562666487D+02 E-N=-1.448579100183D+03 KE= 3.453636843819D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 104.930 1.006 91.427 -2.360 3.097 78.027 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002004434 -0.000235119 -0.000398130 2 6 0.000809544 -0.001415073 -0.001004161 3 6 0.005395120 -0.002617560 -0.006296984 4 1 -0.000395908 -0.000438642 0.001053784 5 1 0.001892407 -0.001712867 -0.001861571 6 6 -0.007075259 0.002910312 0.005801381 7 8 -0.005327587 0.001438212 0.002656508 8 1 0.005329170 0.001863419 -0.002228089 9 6 -0.001356232 0.000153514 0.000756904 10 1 -0.000006013 0.000372449 0.000293858 11 1 0.000952999 0.000281717 0.000492303 12 1 -0.002487247 -0.001560493 -0.000408394 13 6 0.000076707 -0.000087803 0.000242698 14 1 -0.000153057 0.000079035 0.000233431 15 1 0.000419906 -0.000099053 0.000419222 16 1 -0.000011152 -0.000068513 0.000198114 17 1 -0.000067831 0.001136465 0.000049126 ------------------------------------------------------------------- Cartesian Forces: Max 0.007075259 RMS 0.002326404 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 40 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09981 NET REACTION COORDINATE UP TO THIS POINT = 0.29964 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.288079 1.558762 -0.452710 2 6 0 1.281557 0.224836 -0.349749 3 6 0 0.301221 -0.505741 -0.918905 4 1 0 -0.332375 -0.069094 -1.676773 5 1 0 0.230292 -1.565773 -0.736459 6 6 0 -1.202416 0.449617 0.496954 7 8 0 -1.084485 1.648854 0.219070 8 1 0 0.330920 1.841526 -0.277737 9 6 0 -2.363849 -0.341691 -0.019506 10 1 0 -2.617796 -0.050802 -1.035981 11 1 0 -2.221970 -1.416736 0.050639 12 1 0 -3.186230 -0.054608 0.639237 13 6 0 2.355491 -0.342274 0.512809 14 1 0 2.294025 0.077856 1.517883 15 1 0 2.290332 -1.425720 0.556719 16 1 0 3.325661 -0.059396 0.101551 17 1 0 -0.688459 0.030385 1.372958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.337909 0.000000 3 C 2.335252 1.348606 0.000000 4 H 2.602713 2.110015 1.080032 0.000000 5 H 3.310913 2.112104 1.077954 1.854948 0.000000 6 C 2.886976 2.633924 2.275586 2.398149 2.763287 7 O 2.467482 2.819493 2.803114 2.666689 3.602152 8 H 1.013274 1.876854 2.433442 2.459213 3.439511 9 C 4.139561 3.703917 2.817522 2.635854 2.956681 10 H 4.264594 3.968859 2.956575 2.373625 3.239823 11 H 4.628974 3.889701 2.852442 2.893209 2.579792 12 H 4.880036 4.584463 3.846251 3.675405 3.981053 13 C 2.384436 1.489616 2.509293 3.477574 2.752106 14 H 2.662376 2.129494 3.201529 4.138284 3.470240 15 H 3.306144 2.136269 2.642042 3.702366 2.436326 16 H 2.660334 2.112539 3.223009 4.067402 3.542985 17 H 3.094464 2.624213 2.553338 3.072060 2.800261 6 7 8 9 10 6 C 0.000000 7 O 1.236647 0.000000 8 H 2.211035 1.512387 0.000000 9 C 1.497273 2.378226 3.477773 0.000000 10 H 2.145602 2.610560 3.584796 1.087348 0.000000 11 H 2.173008 3.274154 4.152271 1.086633 1.789747 12 H 2.051830 2.737819 4.099574 1.092094 1.769036 13 C 3.645003 3.985513 3.081044 4.749266 5.217019 14 H 3.661366 3.945793 3.191953 4.922944 5.537577 15 H 3.964813 4.577816 3.900064 4.813372 5.340113 16 H 4.573720 4.730890 3.567329 5.697795 6.051341 17 H 1.098768 2.026755 2.654084 2.210052 3.087381 11 12 13 14 15 11 H 0.000000 12 H 1.769643 0.000000 13 C 4.724534 5.550622 0.000000 14 H 4.978034 5.551825 1.091082 0.000000 15 H 4.540602 5.646192 1.086291 1.784542 0.000000 16 H 5.711495 6.534053 1.091047 1.757585 1.773676 17 H 2.488844 2.604694 3.185022 2.986380 3.414627 16 17 16 H 0.000000 17 H 4.211614 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4305255 1.7304043 1.4637127 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.1510017152 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.288079 1.558762 -0.452710 2 C 2 1.9255 1.100 1.281557 0.224836 -0.349749 3 C 3 1.9255 1.100 0.301221 -0.505741 -0.918905 4 H 4 1.4430 1.100 -0.332375 -0.069094 -1.676773 5 H 5 1.4430 1.100 0.230292 -1.565773 -0.736459 6 C 6 1.9255 1.100 -1.202416 0.449617 0.496954 7 O 7 1.7500 1.100 -1.084485 1.648854 0.219070 8 H 8 1.4430 1.100 0.330920 1.841526 -0.277737 9 C 9 1.9255 1.100 -2.363849 -0.341691 -0.019506 10 H 10 1.4430 1.100 -2.617796 -0.050802 -1.035981 11 H 11 1.4430 1.100 -2.221970 -1.416736 0.050639 12 H 12 1.4430 1.100 -3.186230 -0.054608 0.639237 13 C 13 1.9255 1.100 2.355491 -0.342274 0.512809 14 H 14 1.4430 1.100 2.294025 0.077856 1.517883 15 H 15 1.4430 1.100 2.290332 -1.425720 0.556719 16 H 16 1.4430 1.100 3.325661 -0.059396 0.101551 17 H 17 1.4430 1.100 -0.688459 0.030385 1.372958 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.51D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.003611 0.000286 0.000884 Rot= 1.000000 -0.000493 -0.000179 -0.000099 Ang= -0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5219283. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 1292. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1286 1107. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1304. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1304 1296. Error on total polarization charges = 0.01174 SCF Done: E(RM062X) = -346.944825389 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.14999799D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63715 -19.62322 -10.64425 -10.61526 -10.54055 Alpha occ. eigenvalues -- -10.53703 -10.53059 -1.19249 -1.15996 -0.88770 Alpha occ. eigenvalues -- -0.84976 -0.79762 -0.68040 -0.66643 -0.59531 Alpha occ. eigenvalues -- -0.55830 -0.55269 -0.53190 -0.51665 -0.50066 Alpha occ. eigenvalues -- -0.47702 -0.46264 -0.45850 -0.44429 -0.42232 Alpha occ. eigenvalues -- -0.39594 -0.34533 -0.29709 Alpha virt. eigenvalues -- -0.00307 0.01570 0.03024 0.03339 0.03871 Alpha virt. eigenvalues -- 0.05868 0.06325 0.06475 0.07312 0.08126 Alpha virt. eigenvalues -- 0.08659 0.10013 0.10529 0.10809 0.12494 Alpha virt. eigenvalues -- 0.12947 0.13863 0.14670 0.14768 0.15378 Alpha virt. eigenvalues -- 0.16777 0.17418 0.18411 0.19741 0.20148 Alpha virt. eigenvalues -- 0.20511 0.21633 0.21886 0.22715 0.24616 Alpha virt. eigenvalues -- 0.25262 0.25627 0.25720 0.26006 0.26450 Alpha virt. eigenvalues -- 0.26823 0.27986 0.28144 0.28691 0.29328 Alpha virt. eigenvalues -- 0.29736 0.30171 0.30367 0.30754 0.31499 Alpha virt. eigenvalues -- 0.31790 0.32262 0.32656 0.32965 0.33889 Alpha virt. eigenvalues -- 0.34505 0.34953 0.36350 0.36620 0.37392 Alpha virt. eigenvalues -- 0.38032 0.38178 0.39192 0.39629 0.40274 Alpha virt. eigenvalues -- 0.40760 0.41488 0.41879 0.42176 0.42719 Alpha virt. eigenvalues -- 0.43402 0.43687 0.44175 0.45189 0.45830 Alpha virt. eigenvalues -- 0.46607 0.48143 0.48474 0.49614 0.49878 Alpha virt. eigenvalues -- 0.50525 0.51214 0.52050 0.52072 0.54003 Alpha virt. eigenvalues -- 0.54096 0.54439 0.55599 0.56354 0.56886 Alpha virt. eigenvalues -- 0.57532 0.58379 0.58776 0.59835 0.60859 Alpha virt. eigenvalues -- 0.61255 0.61999 0.63033 0.63617 0.64805 Alpha virt. eigenvalues -- 0.66810 0.67376 0.67974 0.69511 0.70012 Alpha virt. eigenvalues -- 0.70650 0.71383 0.71930 0.72605 0.73363 Alpha virt. eigenvalues -- 0.74021 0.74478 0.75698 0.76565 0.77102 Alpha virt. eigenvalues -- 0.77258 0.78144 0.79081 0.79674 0.80606 Alpha virt. eigenvalues -- 0.81176 0.82903 0.84076 0.84487 0.85467 Alpha virt. eigenvalues -- 0.87482 0.88745 0.89555 0.90708 0.90784 Alpha virt. eigenvalues -- 0.93740 0.94962 0.95771 0.97754 0.98836 Alpha virt. eigenvalues -- 1.00535 1.02352 1.03226 1.04393 1.05536 Alpha virt. eigenvalues -- 1.08427 1.08929 1.09357 1.12008 1.12998 Alpha virt. eigenvalues -- 1.13665 1.16121 1.17216 1.19597 1.20198 Alpha virt. eigenvalues -- 1.22405 1.23547 1.24527 1.25637 1.27226 Alpha virt. eigenvalues -- 1.27855 1.29177 1.30751 1.31518 1.32487 Alpha virt. eigenvalues -- 1.33856 1.35970 1.37289 1.37930 1.39293 Alpha virt. eigenvalues -- 1.39761 1.41130 1.42590 1.43673 1.44261 Alpha virt. eigenvalues -- 1.47835 1.49646 1.51487 1.52102 1.53398 Alpha virt. eigenvalues -- 1.54713 1.56911 1.57786 1.60646 1.61465 Alpha virt. eigenvalues -- 1.62756 1.65351 1.66116 1.67296 1.68643 Alpha virt. eigenvalues -- 1.68736 1.69417 1.70713 1.72339 1.74522 Alpha virt. eigenvalues -- 1.76447 1.80459 1.82104 1.85777 1.90189 Alpha virt. eigenvalues -- 1.91484 1.91703 1.92567 1.94111 1.98613 Alpha virt. eigenvalues -- 2.00592 2.03565 2.06520 2.09722 2.12249 Alpha virt. eigenvalues -- 2.14052 2.17087 2.22575 2.24094 2.26483 Alpha virt. eigenvalues -- 2.30000 2.31415 2.32529 2.33449 2.35124 Alpha virt. eigenvalues -- 2.38125 2.42746 2.48283 2.50663 2.53056 Alpha virt. eigenvalues -- 2.54896 2.61184 2.62641 2.66256 2.75250 Alpha virt. eigenvalues -- 2.77609 2.78342 2.79196 2.80420 2.83111 Alpha virt. eigenvalues -- 2.84899 2.86828 2.87134 2.88009 2.90310 Alpha virt. eigenvalues -- 2.90553 2.91420 2.92743 2.94881 2.95330 Alpha virt. eigenvalues -- 2.96984 2.98687 3.01580 3.02832 3.03468 Alpha virt. eigenvalues -- 3.05880 3.07113 3.07732 3.09268 3.09886 Alpha virt. eigenvalues -- 3.11302 3.12273 3.14116 3.14930 3.17943 Alpha virt. eigenvalues -- 3.18652 3.21097 3.25080 3.27225 3.28259 Alpha virt. eigenvalues -- 3.30868 3.31740 3.33636 3.35190 3.35770 Alpha virt. eigenvalues -- 3.36788 3.37756 3.38666 3.40389 3.41073 Alpha virt. eigenvalues -- 3.43071 3.44912 3.45556 3.46852 3.49643 Alpha virt. eigenvalues -- 3.51265 3.52526 3.53183 3.54396 3.55818 Alpha virt. eigenvalues -- 3.56947 3.58975 3.59770 3.62863 3.63314 Alpha virt. eigenvalues -- 3.64567 3.67559 3.68505 3.70254 3.71381 Alpha virt. eigenvalues -- 3.73017 3.74201 3.77768 3.80821 3.81467 Alpha virt. eigenvalues -- 3.84445 3.85203 3.87862 3.88871 3.92079 Alpha virt. eigenvalues -- 3.93128 3.93501 3.95900 3.97157 3.98434 Alpha virt. eigenvalues -- 4.00295 4.02247 4.03905 4.04696 4.06518 Alpha virt. eigenvalues -- 4.08215 4.09402 4.11856 4.11955 4.12345 Alpha virt. eigenvalues -- 4.13442 4.13991 4.15396 4.16189 4.19921 Alpha virt. eigenvalues -- 4.22786 4.23763 4.25254 4.27736 4.29710 Alpha virt. eigenvalues -- 4.31768 4.32497 4.34581 4.37583 4.39215 Alpha virt. eigenvalues -- 4.41397 4.43474 4.44881 4.46997 4.50184 Alpha virt. eigenvalues -- 4.50851 4.52770 4.56761 4.62078 4.65678 Alpha virt. eigenvalues -- 4.67037 4.69848 4.70631 4.72885 4.75156 Alpha virt. eigenvalues -- 4.78563 4.79685 4.82455 4.85699 4.87229 Alpha virt. eigenvalues -- 4.90202 4.93293 4.95633 4.99686 5.03668 Alpha virt. eigenvalues -- 5.04918 5.08201 5.09633 5.12288 5.13901 Alpha virt. eigenvalues -- 5.19394 5.21723 5.24435 5.27632 5.28654 Alpha virt. eigenvalues -- 5.31303 5.34107 5.36587 5.37848 5.39937 Alpha virt. eigenvalues -- 5.41713 5.44840 5.45921 5.51201 5.53870 Alpha virt. eigenvalues -- 5.54524 5.58571 5.60907 5.63609 5.63726 Alpha virt. eigenvalues -- 5.66754 5.69778 5.72619 5.76714 5.78775 Alpha virt. eigenvalues -- 5.86783 5.99447 6.12921 6.26471 6.30273 Alpha virt. eigenvalues -- 6.38533 6.45877 6.60602 6.72428 6.76222 Alpha virt. eigenvalues -- 6.79056 6.90039 6.94747 6.98007 7.05490 Alpha virt. eigenvalues -- 7.13966 7.26723 7.32744 7.60606 7.73081 Alpha virt. eigenvalues -- 23.29263 23.70058 23.76545 23.89980 23.97134 Alpha virt. eigenvalues -- 44.53880 44.67544 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.865714 -0.387017 0.108502 0.003104 -0.002158 -0.011865 2 C -0.387017 6.860558 -1.174303 -0.046721 -0.066663 0.029770 3 C 0.108502 -1.174303 7.867731 0.211059 0.468022 -0.161747 4 H 0.003104 -0.046721 0.211059 0.284204 0.008730 0.014701 5 H -0.002158 -0.066663 0.468022 0.008730 0.427577 -0.000255 6 C -0.011865 0.029770 -0.161747 0.014701 -0.000255 5.442533 7 O -0.058850 0.027934 0.004561 -0.000094 0.002739 -0.063588 8 H 0.130699 0.097186 -0.141789 0.003920 0.001286 0.042651 9 C -0.000189 -0.000319 -0.004808 -0.017105 0.010541 -0.189417 10 H 0.001281 -0.013205 0.013484 -0.004680 -0.000059 -0.069770 11 H 0.000396 0.014383 -0.025934 -0.005533 -0.002184 -0.038174 12 H -0.000201 0.002159 -0.008513 0.000560 -0.002296 0.016727 13 C 0.032776 0.080200 -0.263541 0.020643 -0.027537 0.026939 14 H 0.006903 -0.047710 0.026511 0.000438 -0.001525 -0.020767 15 H 0.007315 -0.042973 -0.033811 -0.000430 -0.007761 0.001113 16 H -0.008157 -0.065026 0.008651 0.003366 -0.000960 0.004142 17 H -0.010716 0.050810 -0.064143 -0.000152 -0.007450 0.370697 7 8 9 10 11 12 1 O -0.058850 0.130699 -0.000189 0.001281 0.000396 -0.000201 2 C 0.027934 0.097186 -0.000319 -0.013205 0.014383 0.002159 3 C 0.004561 -0.141789 -0.004808 0.013484 -0.025934 -0.008513 4 H -0.000094 0.003920 -0.017105 -0.004680 -0.005533 0.000560 5 H 0.002739 0.001286 0.010541 -0.000059 -0.002184 -0.002296 6 C -0.063588 0.042651 -0.189417 -0.069770 -0.038174 0.016727 7 O 8.904216 -0.018729 -0.017778 -0.001235 -0.003365 -0.010284 8 H -0.018729 0.512867 -0.002013 -0.000012 -0.001093 0.001585 9 C -0.017778 -0.002013 6.255431 0.433813 0.415212 0.322203 10 H -0.001235 -0.000012 0.433813 0.339006 0.019868 0.017456 11 H -0.003365 -0.001093 0.415212 0.019868 0.346806 0.017611 12 H -0.010284 0.001585 0.322203 0.017456 0.017611 0.309838 13 C -0.002534 -0.017863 0.004786 -0.000119 -0.001397 0.000501 14 H 0.005273 -0.010963 -0.002390 0.000034 0.000023 0.000029 15 H -0.001321 -0.001314 0.000632 0.000029 0.000275 -0.000041 16 H 0.000121 0.007378 0.000238 0.000029 -0.000112 0.000005 17 H -0.057312 0.016774 -0.087323 -0.009216 -0.007928 0.007718 13 14 15 16 17 1 O 0.032776 0.006903 0.007315 -0.008157 -0.010716 2 C 0.080200 -0.047710 -0.042973 -0.065026 0.050810 3 C -0.263541 0.026511 -0.033811 0.008651 -0.064143 4 H 0.020643 0.000438 -0.000430 0.003366 -0.000152 5 H -0.027537 -0.001525 -0.007761 -0.000960 -0.007450 6 C 0.026939 -0.020767 0.001113 0.004142 0.370697 7 O -0.002534 0.005273 -0.001321 0.000121 -0.057312 8 H -0.017863 -0.010963 -0.001314 0.007378 0.016774 9 C 0.004786 -0.002390 0.000632 0.000238 -0.087323 10 H -0.000119 0.000034 0.000029 0.000029 -0.009216 11 H -0.001397 0.000023 0.000275 -0.000112 -0.007928 12 H 0.000501 0.000029 -0.000041 0.000005 0.007718 13 C 6.001539 0.386468 0.439057 0.398876 -0.013742 14 H 0.386468 0.371869 0.012661 0.007272 0.002798 15 H 0.439057 0.012661 0.357782 0.025224 -0.001159 16 H 0.398876 0.007272 0.025224 0.338272 -0.001236 17 H -0.013742 0.002798 -0.001159 -0.001236 0.457514 Mulliken charges: 1 1 O -0.677537 2 C 0.680937 3 C -0.829930 4 H 0.523988 5 H 0.199951 6 C 0.606310 7 O -0.709752 8 H 0.379432 9 C -1.121514 10 H 0.273298 11 H 0.271146 12 H 0.324943 13 C -1.065052 14 H 0.263077 15 H 0.244721 16 H 0.281919 17 H 0.354064 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.298106 2 C 0.680937 3 C -0.105991 6 C 0.960374 7 O -0.709752 9 C -0.252127 13 C -0.275335 Electronic spatial extent (au): = 917.1128 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0494 Y= -4.4209 Z= 1.1565 Tot= 4.6886 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8971 YY= -50.7323 ZZ= -43.4955 XY= 0.1178 XZ= 1.7978 YZ= -0.0445 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1445 YY= -5.6907 ZZ= 1.5462 XY= 0.1178 XZ= 1.7978 YZ= -0.0445 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.0299 YYY= -56.1376 ZZZ= 10.2603 XYY= -2.3951 XXY= -23.7761 XXZ= 7.0487 XZZ= -6.7974 YZZ= -12.8451 YYZ= 2.6778 XYZ= 1.3981 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -723.7990 YYYY= -296.1623 ZZZZ= -139.6007 XXXY= -2.0633 XXXZ= -1.2216 YYYX= 3.8367 YYYZ= -3.2332 ZZZX= 10.6016 ZZZY= -1.9918 XXYY= -199.0542 XXZZ= -150.0551 YYZZ= -76.2520 XXYZ= 1.7646 YYXZ= 5.9399 ZZXY= 0.3384 N-N= 3.181510017152D+02 E-N=-1.446781698714D+03 KE= 3.453811502960D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 102.401 1.892 91.374 -1.160 3.113 77.961 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002507719 -0.000433104 -0.000533209 2 6 0.001001642 -0.001502406 -0.001252583 3 6 0.005576953 -0.002591574 -0.006295570 4 1 -0.000221690 -0.000579144 0.000916674 5 1 0.002406001 -0.001828737 -0.002417522 6 6 -0.007291613 0.003094632 0.005930683 7 8 -0.005537522 0.001661503 0.002925468 8 1 0.005117462 0.002067109 -0.002354166 9 6 -0.001722261 0.000226594 0.001030100 10 1 -0.000022451 0.000464917 0.000510242 11 1 0.001099112 0.000464330 0.000652108 12 1 -0.003281031 -0.001988168 -0.000480320 13 6 0.000232351 -0.000219735 0.000217242 14 1 -0.000241444 0.000066530 0.000141577 15 1 0.000561607 -0.000211688 0.000529709 16 1 0.000191539 -0.000125582 0.000323766 17 1 -0.000376372 0.001434522 0.000155800 ------------------------------------------------------------------- Cartesian Forces: Max 0.007291613 RMS 0.002448515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 40 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 0.39954 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.294208 1.558789 -0.454284 2 6 0 1.284143 0.219008 -0.353860 3 6 0 0.318943 -0.513496 -0.936535 4 1 0 -0.333303 -0.070598 -1.674921 5 1 0 0.238110 -1.571322 -0.744422 6 6 0 -1.224342 0.461379 0.513846 7 8 0 -1.100464 1.652307 0.228089 8 1 0 0.346900 1.847364 -0.284892 9 6 0 -2.369267 -0.341180 -0.016486 10 1 0 -2.617931 -0.049314 -1.034091 11 1 0 -2.218599 -1.415152 0.052781 12 1 0 -3.197130 -0.060981 0.637915 13 6 0 2.356413 -0.343127 0.513486 14 1 0 2.293205 0.078002 1.518131 15 1 0 2.292209 -1.426538 0.558398 16 1 0 3.326570 -0.059877 0.102686 17 1 0 -0.689665 0.034737 1.374161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.343578 0.000000 3 C 2.340529 1.344501 0.000000 4 H 2.606463 2.108366 1.080184 0.000000 5 H 3.316191 2.109978 1.078164 1.855941 0.000000 6 C 2.912848 2.665363 2.331463 2.422324 2.802477 7 O 2.491753 2.842423 2.839326 2.679252 3.623444 8 H 1.004669 1.880086 2.449302 2.464434 3.451148 9 C 4.150012 3.711474 2.846517 2.639843 2.973475 10 H 4.269310 3.970000 2.974931 2.372898 3.249213 11 H 4.630471 3.886521 2.868946 2.889139 2.587535 12 H 4.897823 4.598241 3.878974 3.681143 3.999107 13 C 2.383725 1.489311 2.506565 3.478214 2.752818 14 H 2.661043 2.131300 3.205147 4.137174 3.473159 15 H 3.306616 2.134533 2.638607 3.703998 2.436724 16 H 2.657216 2.111331 3.214276 4.068744 3.541278 17 H 3.098661 2.629816 2.580149 3.071644 2.815775 6 7 8 9 10 6 C 0.000000 7 O 1.230980 0.000000 8 H 2.242262 1.547922 0.000000 9 C 1.495395 2.375641 3.498476 0.000000 10 H 2.144529 2.606016 3.598460 1.087446 0.000000 11 H 2.173131 3.269597 4.164111 1.086699 1.790606 12 H 2.044541 2.738489 4.129589 1.091838 1.769523 13 C 3.670019 4.001651 3.077953 4.755305 5.217798 14 H 3.678139 3.957226 3.188987 4.926400 5.536181 15 H 3.991534 4.593324 3.900487 4.820566 5.342494 16 H 4.599083 4.748256 3.558963 5.704025 6.052229 17 H 1.099111 2.024542 2.666935 2.212753 3.086252 11 12 13 14 15 11 H 0.000000 12 H 1.770221 0.000000 13 C 4.721464 5.562098 0.000000 14 H 4.973242 5.562183 1.091172 0.000000 15 H 4.539071 5.657200 1.086241 1.784580 0.000000 16 H 5.708604 6.545620 1.090959 1.757935 1.773510 17 H 2.487140 2.615072 3.187811 2.986656 3.419411 16 17 16 H 0.000000 17 H 4.213757 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3911787 1.7135455 1.4525210 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.1987061184 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.294208 1.558789 -0.454284 2 C 2 1.9255 1.100 1.284143 0.219008 -0.353860 3 C 3 1.9255 1.100 0.318943 -0.513496 -0.936535 4 H 4 1.4430 1.100 -0.333303 -0.070598 -1.674921 5 H 5 1.4430 1.100 0.238110 -1.571322 -0.744422 6 C 6 1.9255 1.100 -1.224342 0.461379 0.513846 7 O 7 1.7500 1.100 -1.100464 1.652307 0.228089 8 H 8 1.4430 1.100 0.346900 1.847364 -0.284892 9 C 9 1.9255 1.100 -2.369267 -0.341180 -0.016486 10 H 10 1.4430 1.100 -2.617931 -0.049314 -1.034091 11 H 11 1.4430 1.100 -2.218599 -1.415152 0.052781 12 H 12 1.4430 1.100 -3.197130 -0.060981 0.637915 13 C 13 1.9255 1.100 2.356413 -0.343127 0.513486 14 H 14 1.4430 1.100 2.293205 0.078002 1.518131 15 H 15 1.4430 1.100 2.292209 -1.426538 0.558398 16 H 16 1.4430 1.100 3.326570 -0.059877 0.102686 17 H 17 1.4430 1.100 -0.689665 0.034737 1.374161 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.55D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.003305 0.000364 0.001006 Rot= 1.000000 -0.000454 -0.000229 -0.000005 Ang= -0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5195568. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1315. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 985 317. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1315. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1061 739. Error on total polarization charges = 0.01175 SCF Done: E(RM062X) = -346.946575435 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.14295923D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 1.15D-01 8.05D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 5.74D-03 1.28D-02. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 1.38D-04 2.02D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 1.40D-06 1.50D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 1.09D-08 1.13D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 5.25D-11 8.41D-07. 38 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 2.15D-13 5.73D-08. 2 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 8.58D-16 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 328 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63661 -19.62653 -10.64514 -10.61188 -10.54132 Alpha occ. eigenvalues -- -10.53592 -10.52850 -1.19218 -1.16250 -0.88651 Alpha occ. eigenvalues -- -0.85102 -0.79612 -0.68033 -0.66646 -0.59371 Alpha occ. eigenvalues -- -0.55716 -0.55402 -0.53133 -0.51919 -0.50165 Alpha occ. eigenvalues -- -0.47626 -0.46372 -0.45758 -0.44305 -0.42479 Alpha occ. eigenvalues -- -0.39511 -0.34676 -0.29709 Alpha virt. eigenvalues -- -0.00107 0.01574 0.02986 0.03313 0.03864 Alpha virt. eigenvalues -- 0.05812 0.06319 0.06428 0.07301 0.08137 Alpha virt. eigenvalues -- 0.08543 0.09987 0.10505 0.10815 0.12481 Alpha virt. eigenvalues -- 0.12902 0.13847 0.14668 0.14725 0.15373 Alpha virt. eigenvalues -- 0.16778 0.17377 0.18373 0.19685 0.20073 Alpha virt. eigenvalues -- 0.20488 0.21617 0.21853 0.22675 0.24593 Alpha virt. eigenvalues -- 0.25213 0.25615 0.25688 0.26039 0.26460 Alpha virt. eigenvalues -- 0.26810 0.28021 0.28116 0.28657 0.29348 Alpha virt. eigenvalues -- 0.29677 0.30164 0.30332 0.30719 0.31461 Alpha virt. eigenvalues -- 0.31770 0.32250 0.32641 0.32910 0.33913 Alpha virt. eigenvalues -- 0.34446 0.34929 0.36287 0.36655 0.37356 Alpha virt. eigenvalues -- 0.37978 0.38172 0.39092 0.39492 0.40270 Alpha virt. eigenvalues -- 0.40727 0.41538 0.41844 0.42118 0.42687 Alpha virt. eigenvalues -- 0.43469 0.43732 0.44181 0.45127 0.45700 Alpha virt. eigenvalues -- 0.46627 0.48125 0.48436 0.49516 0.49801 Alpha virt. eigenvalues -- 0.50551 0.51260 0.51965 0.52083 0.53868 Alpha virt. eigenvalues -- 0.53987 0.54418 0.55540 0.56052 0.56748 Alpha virt. eigenvalues -- 0.57453 0.58212 0.58710 0.59689 0.60931 Alpha virt. eigenvalues -- 0.61187 0.61896 0.62742 0.63617 0.64719 Alpha virt. eigenvalues -- 0.66805 0.67375 0.67907 0.69533 0.70031 Alpha virt. eigenvalues -- 0.70505 0.71348 0.71840 0.72643 0.73410 Alpha virt. eigenvalues -- 0.73939 0.74352 0.75711 0.76537 0.77115 Alpha virt. eigenvalues -- 0.77229 0.78185 0.79051 0.79692 0.80557 Alpha virt. eigenvalues -- 0.81080 0.82831 0.84017 0.84377 0.85661 Alpha virt. eigenvalues -- 0.87421 0.88566 0.89549 0.90349 0.91152 Alpha virt. eigenvalues -- 0.93454 0.94912 0.95355 0.97642 0.98723 Alpha virt. eigenvalues -- 1.00600 1.02389 1.03214 1.04342 1.05334 Alpha virt. eigenvalues -- 1.08427 1.08745 1.09134 1.11872 1.12882 Alpha virt. eigenvalues -- 1.13445 1.15512 1.16988 1.19703 1.19794 Alpha virt. eigenvalues -- 1.22437 1.23635 1.24305 1.25553 1.27160 Alpha virt. eigenvalues -- 1.27875 1.29064 1.30578 1.31316 1.32174 Alpha virt. eigenvalues -- 1.33730 1.35550 1.37130 1.37833 1.39113 Alpha virt. eigenvalues -- 1.39557 1.40943 1.42362 1.43403 1.44273 Alpha virt. eigenvalues -- 1.47523 1.49435 1.51485 1.52024 1.53374 Alpha virt. eigenvalues -- 1.54342 1.56957 1.57176 1.60353 1.61281 Alpha virt. eigenvalues -- 1.62319 1.65229 1.65898 1.67506 1.68391 Alpha virt. eigenvalues -- 1.68665 1.69107 1.70501 1.72364 1.74121 Alpha virt. eigenvalues -- 1.76275 1.80956 1.81657 1.86031 1.90016 Alpha virt. eigenvalues -- 1.91363 1.91667 1.92649 1.93628 1.98557 Alpha virt. eigenvalues -- 2.01239 2.03157 2.06584 2.08906 2.12384 Alpha virt. eigenvalues -- 2.13359 2.16683 2.22850 2.23466 2.25254 Alpha virt. eigenvalues -- 2.29502 2.30135 2.32636 2.33072 2.34604 Alpha virt. eigenvalues -- 2.37544 2.41488 2.47949 2.50078 2.52577 Alpha virt. eigenvalues -- 2.54508 2.61019 2.62582 2.66034 2.74698 Alpha virt. eigenvalues -- 2.77712 2.78211 2.78999 2.80952 2.83298 Alpha virt. eigenvalues -- 2.84977 2.86591 2.86995 2.87648 2.89464 Alpha virt. eigenvalues -- 2.90350 2.91095 2.92482 2.94831 2.95356 Alpha virt. eigenvalues -- 2.96626 2.98212 3.01158 3.01857 3.02831 Alpha virt. eigenvalues -- 3.05658 3.06508 3.07621 3.09069 3.09554 Alpha virt. eigenvalues -- 3.11192 3.12109 3.14128 3.14385 3.17551 Alpha virt. eigenvalues -- 3.18139 3.21124 3.25163 3.27163 3.28305 Alpha virt. eigenvalues -- 3.29789 3.31220 3.33385 3.34759 3.35841 Alpha virt. eigenvalues -- 3.36390 3.36793 3.38737 3.39623 3.41036 Alpha virt. eigenvalues -- 3.42811 3.44510 3.45414 3.46875 3.49503 Alpha virt. eigenvalues -- 3.51246 3.52322 3.53453 3.54526 3.55910 Alpha virt. eigenvalues -- 3.56246 3.58476 3.59445 3.62169 3.63134 Alpha virt. eigenvalues -- 3.64149 3.67818 3.68034 3.70003 3.70977 Alpha virt. eigenvalues -- 3.72534 3.73921 3.76685 3.80042 3.80661 Alpha virt. eigenvalues -- 3.83432 3.84311 3.87197 3.88320 3.91678 Alpha virt. eigenvalues -- 3.92785 3.93553 3.95602 3.96818 3.98007 Alpha virt. eigenvalues -- 3.99487 4.02290 4.03668 4.04343 4.06171 Alpha virt. eigenvalues -- 4.08335 4.08916 4.11511 4.12059 4.12305 Alpha virt. eigenvalues -- 4.12816 4.13703 4.15271 4.16522 4.19909 Alpha virt. eigenvalues -- 4.22706 4.23507 4.25148 4.27097 4.29739 Alpha virt. eigenvalues -- 4.31680 4.32131 4.33736 4.37196 4.38900 Alpha virt. eigenvalues -- 4.41420 4.43058 4.44718 4.46686 4.50056 Alpha virt. eigenvalues -- 4.50377 4.52646 4.56090 4.61470 4.65750 Alpha virt. eigenvalues -- 4.66583 4.69161 4.70623 4.72483 4.75106 Alpha virt. eigenvalues -- 4.78349 4.79367 4.81350 4.85472 4.86982 Alpha virt. eigenvalues -- 4.90546 4.93376 4.95986 4.99839 5.03183 Alpha virt. eigenvalues -- 5.03821 5.07499 5.09330 5.12261 5.13198 Alpha virt. eigenvalues -- 5.19398 5.21499 5.24411 5.27573 5.28485 Alpha virt. eigenvalues -- 5.30659 5.34056 5.36572 5.36731 5.39785 Alpha virt. eigenvalues -- 5.41567 5.44401 5.45472 5.50883 5.52602 Alpha virt. eigenvalues -- 5.54687 5.58337 5.59794 5.62811 5.63830 Alpha virt. eigenvalues -- 5.66540 5.69090 5.72858 5.76010 5.78884 Alpha virt. eigenvalues -- 5.86171 5.96881 6.13934 6.26147 6.31003 Alpha virt. eigenvalues -- 6.38955 6.46380 6.62859 6.71749 6.75237 Alpha virt. eigenvalues -- 6.78438 6.89362 6.93330 6.98081 7.04577 Alpha virt. eigenvalues -- 7.13567 7.26208 7.31676 7.59114 7.70485 Alpha virt. eigenvalues -- 23.28248 23.70898 23.76473 23.89924 23.96911 Alpha virt. eigenvalues -- 44.53278 44.66220 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.861805 -0.399657 0.113196 0.001548 -0.001628 -0.009021 2 C -0.399657 6.931851 -1.183398 -0.046185 -0.077304 0.020655 3 C 0.113196 -1.183398 7.825377 0.210830 0.484357 -0.137366 4 H 0.001548 -0.046185 0.210830 0.281682 0.009238 0.015308 5 H -0.001628 -0.077304 0.484357 0.009238 0.434472 -0.001625 6 C -0.009021 0.020655 -0.137366 0.015308 -0.001625 5.378558 7 O -0.047642 0.027626 0.005282 0.000154 0.002677 -0.044944 8 H 0.127262 0.098609 -0.141729 0.003621 0.001546 0.036986 9 C -0.001343 0.003376 -0.022547 -0.013475 0.009121 -0.165975 10 H 0.001398 -0.012618 0.013826 -0.004865 0.000138 -0.070075 11 H 0.000558 0.013202 -0.023266 -0.004847 -0.002127 -0.041112 12 H -0.000254 0.002030 -0.007911 0.000628 -0.002358 0.020642 13 C 0.032788 0.074728 -0.260902 0.020710 -0.027402 0.026413 14 H 0.007864 -0.049986 0.027280 0.000383 -0.001276 -0.020750 15 H 0.007106 -0.039932 -0.037006 -0.000343 -0.008206 0.001162 16 H -0.008345 -0.064969 0.009110 0.003346 -0.000863 0.004201 17 H -0.011469 0.051527 -0.073554 0.000427 -0.007733 0.374531 7 8 9 10 11 12 1 O -0.047642 0.127262 -0.001343 0.001398 0.000558 -0.000254 2 C 0.027626 0.098609 0.003376 -0.012618 0.013202 0.002030 3 C 0.005282 -0.141729 -0.022547 0.013826 -0.023266 -0.007911 4 H 0.000154 0.003621 -0.013475 -0.004865 -0.004847 0.000628 5 H 0.002677 0.001546 0.009121 0.000138 -0.002127 -0.002358 6 C -0.044944 0.036986 -0.165975 -0.070075 -0.041112 0.020642 7 O 8.879809 -0.031309 -0.020699 -0.001779 -0.002800 -0.010096 8 H -0.031309 0.528975 0.000182 -0.000034 -0.001098 0.001357 9 C -0.020699 0.000182 6.232983 0.432816 0.415791 0.319057 10 H -0.001779 -0.000034 0.432816 0.341392 0.019673 0.016054 11 H -0.002800 -0.001098 0.415791 0.019673 0.348558 0.016709 12 H -0.010096 0.001357 0.319057 0.016054 0.016709 0.309906 13 C -0.002395 -0.019201 0.005233 -0.000164 -0.001383 0.000477 14 H 0.005182 -0.011567 -0.002519 0.000040 0.000040 0.000030 15 H -0.001294 -0.001138 0.000556 0.000036 0.000273 -0.000040 16 H 0.000149 0.007619 0.000299 0.000025 -0.000116 0.000005 17 H -0.057126 0.018144 -0.081907 -0.009595 -0.009098 0.008675 13 14 15 16 17 1 O 0.032788 0.007864 0.007106 -0.008345 -0.011469 2 C 0.074728 -0.049986 -0.039932 -0.064969 0.051527 3 C -0.260902 0.027280 -0.037006 0.009110 -0.073554 4 H 0.020710 0.000383 -0.000343 0.003346 0.000427 5 H -0.027402 -0.001276 -0.008206 -0.000863 -0.007733 6 C 0.026413 -0.020750 0.001162 0.004201 0.374531 7 O -0.002395 0.005182 -0.001294 0.000149 -0.057126 8 H -0.019201 -0.011567 -0.001138 0.007619 0.018144 9 C 0.005233 -0.002519 0.000556 0.000299 -0.081907 10 H -0.000164 0.000040 0.000036 0.000025 -0.009595 11 H -0.001383 0.000040 0.000273 -0.000116 -0.009098 12 H 0.000477 0.000030 -0.000040 0.000005 0.008675 13 C 6.007143 0.388894 0.439680 0.397513 -0.013026 14 H 0.388894 0.373150 0.012484 0.006813 0.002051 15 H 0.439680 0.012484 0.358876 0.025386 -0.001024 16 H 0.397513 0.006813 0.025386 0.337703 -0.001184 17 H -0.013026 0.002051 -0.001024 -0.001184 0.467684 Mulliken charges: 1 1 O -0.674167 2 C 0.650445 3 C -0.801579 4 H 0.521840 5 H 0.188972 6 C 0.612412 7 O -0.700796 8 H 0.381773 9 C -1.110949 10 H 0.273731 11 H 0.271041 12 H 0.325087 13 C -1.069107 14 H 0.261886 15 H 0.243423 16 H 0.283309 17 H 0.342678 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.292394 2 C 0.650445 3 C -0.090768 6 C 0.955090 7 O -0.700796 9 C -0.241090 13 C -0.280488 APT charges: 1 1 O -0.766319 2 C 0.707369 3 C -0.905178 4 H 0.536116 5 H 0.405959 6 C 0.523735 7 O -0.655019 8 H 0.512553 9 C -1.936733 10 H 0.440924 11 H 0.321411 12 H 0.762849 13 C -1.816077 14 H 0.389127 15 H 0.368212 16 H 0.699547 17 H 0.411523 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.253766 2 C 0.707369 3 C 0.036897 6 C 0.935258 7 O -0.655019 9 C -0.411548 13 C -0.359191 Electronic spatial extent (au): = 923.1541 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3160 Y= -4.3218 Z= 1.2555 Tot= 4.6889 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9122 YY= -50.6064 ZZ= -43.5907 XY= 0.0737 XZ= 1.7920 YZ= -0.0690 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1243 YY= -5.5700 ZZ= 1.4457 XY= 0.0737 XZ= 1.7920 YZ= -0.0690 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.4616 YYY= -55.7516 ZZZ= 10.6015 XYY= -2.6410 XXY= -23.7209 XXZ= 7.2501 XZZ= -7.1724 YZZ= -12.7182 YYZ= 2.7034 XYZ= 1.3539 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -728.9153 YYYY= -296.4797 ZZZZ= -142.2895 XXXY= -1.1518 XXXZ= -0.2652 YYYX= 4.6568 YYYZ= -3.9785 ZZZX= 12.0668 ZZZY= -2.7503 XXYY= -200.2034 XXZZ= -151.3588 YYZZ= -76.7848 XXYZ= 1.6365 YYXZ= 6.4502 ZZXY= 0.6256 N-N= 3.171987061184D+02 E-N=-1.444885461817D+03 KE= 3.453914065946D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.880 2.744 91.302 0.003 3.090 77.903 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002169354 -0.000389963 -0.000519075 2 6 0.001180935 -0.001510093 -0.001403096 3 6 0.005320869 -0.002342757 -0.005898219 4 1 0.000053058 -0.000712950 0.000714179 5 1 0.002845177 -0.001851625 -0.002874969 6 6 -0.007034930 0.003182494 0.005639202 7 8 -0.005506725 0.001690011 0.003072298 8 1 0.005332901 0.001905815 -0.002511930 9 6 -0.001999894 0.000327442 0.001287129 10 1 -0.000061169 0.000542207 0.000717617 11 1 0.001181237 0.000649434 0.000798942 12 1 -0.003915452 -0.002341583 -0.000539855 13 6 0.000392439 -0.000347244 0.000152218 14 1 -0.000326495 0.000043773 0.000017400 15 1 0.000691516 -0.000326958 0.000605920 16 1 0.000416075 -0.000192207 0.000452914 17 1 -0.000738895 0.001674203 0.000289325 ------------------------------------------------------------------- Cartesian Forces: Max 0.007034930 RMS 0.002457219 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 40 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 0.49948 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.300755 1.558237 -0.455872 2 6 0 1.287424 0.213603 -0.358283 3 6 0 0.335283 -0.520453 -0.952928 4 1 0 -0.333195 -0.072582 -1.673562 5 1 0 0.247263 -1.576758 -0.753717 6 6 0 -1.245434 0.472394 0.529926 7 8 0 -1.116790 1.656482 0.237655 8 1 0 0.362730 1.852965 -0.292662 9 6 0 -2.375443 -0.340306 -0.012647 10 1 0 -2.618205 -0.047599 -1.031572 11 1 0 -2.215010 -1.413008 0.055380 12 1 0 -3.209845 -0.068399 0.636392 13 6 0 2.357806 -0.344284 0.513846 14 1 0 2.292111 0.078085 1.517955 15 1 0 2.294463 -1.427655 0.560262 16 1 0 3.328196 -0.060564 0.104232 17 1 0 -0.692107 0.039842 1.375595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.348237 0.000000 3 C 2.345241 1.341273 0.000000 4 H 2.610007 2.106720 1.080169 0.000000 5 H 3.320656 2.108007 1.078524 1.856230 0.000000 6 C 2.938355 2.696527 2.383961 2.446332 2.841638 7 O 2.516973 2.866581 2.874899 2.693777 3.646546 8 H 0.996691 1.883315 2.463700 2.469602 3.462500 9 C 4.161171 3.720601 2.874824 2.645957 2.992755 10 H 4.274154 3.971836 2.992134 2.373615 3.259822 11 H 4.631444 3.883815 2.883978 2.885690 2.596967 12 H 4.917774 4.614578 3.911294 3.689312 4.019844 13 C 2.382708 1.489149 2.504608 3.478515 2.753198 14 H 2.658877 2.132611 3.208222 4.135301 3.475688 15 H 3.306892 2.133443 2.636503 3.705507 2.437171 16 H 2.654195 2.110412 3.207275 4.070195 3.539361 17 H 3.103432 2.637246 2.606047 3.072266 2.833687 6 7 8 9 10 6 C 0.000000 7 O 1.226391 0.000000 8 H 2.273504 1.583926 0.000000 9 C 1.493917 2.373609 3.519437 0.000000 10 H 2.143169 2.601745 3.611663 1.087575 0.000000 11 H 2.172559 3.265131 4.175219 1.086764 1.791193 12 H 2.040270 2.741366 4.161499 1.091518 1.769908 13 C 3.694667 4.018975 3.075498 4.762442 5.218911 14 H 3.694036 3.968766 3.186070 4.929894 5.534175 15 H 4.017708 4.610056 3.901480 4.828931 5.345353 16 H 4.624214 4.766964 3.551494 5.711691 6.053917 17 H 1.099285 2.022075 2.680145 2.214802 3.084145 11 12 13 14 15 11 H 0.000000 12 H 1.770663 0.000000 13 C 4.718369 5.575829 0.000000 14 H 4.967557 5.574058 1.091305 0.000000 15 H 4.537672 5.670166 1.086213 1.784499 0.000000 16 H 5.706016 6.559667 1.090843 1.758212 1.773558 17 H 2.484547 2.626241 3.192512 2.987857 3.426065 16 17 16 H 0.000000 17 H 4.217735 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3541807 1.6963333 1.4409112 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 316.2482981571 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.300755 1.558237 -0.455872 2 C 2 1.9255 1.100 1.287424 0.213603 -0.358283 3 C 3 1.9255 1.100 0.335283 -0.520453 -0.952928 4 H 4 1.4430 1.100 -0.333195 -0.072582 -1.673562 5 H 5 1.4430 1.100 0.247263 -1.576758 -0.753717 6 C 6 1.9255 1.100 -1.245434 0.472394 0.529926 7 O 7 1.7500 1.100 -1.116790 1.656482 0.237655 8 H 8 1.4430 1.100 0.362730 1.852965 -0.292662 9 C 9 1.9255 1.100 -2.375443 -0.340306 -0.012647 10 H 10 1.4430 1.100 -2.618205 -0.047599 -1.031572 11 H 11 1.4430 1.100 -2.215010 -1.413008 0.055380 12 H 12 1.4430 1.100 -3.209845 -0.068399 0.636392 13 C 13 1.9255 1.100 2.357806 -0.344284 0.513846 14 H 14 1.4430 1.100 2.292111 0.078085 1.517955 15 H 15 1.4430 1.100 2.294463 -1.427655 0.560262 16 H 16 1.4430 1.100 3.328196 -0.060564 0.104232 17 H 17 1.4430 1.100 -0.692107 0.039842 1.375595 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.60D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.003361 0.000497 0.001238 Rot= 1.000000 -0.000460 -0.000283 0.000039 Ang= -0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5243052. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1313. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1299 1165. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1303. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1001 310. Error on total polarization charges = 0.01176 SCF Done: E(RM062X) = -346.948307820 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.13035634D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63641 -19.62914 -10.64559 -10.60923 -10.54189 Alpha occ. eigenvalues -- -10.53505 -10.52674 -1.19225 -1.16446 -0.88553 Alpha occ. eigenvalues -- -0.85204 -0.79487 -0.68024 -0.66659 -0.59223 Alpha occ. eigenvalues -- -0.55726 -0.55408 -0.53087 -0.52110 -0.50260 Alpha occ. eigenvalues -- -0.47566 -0.46451 -0.45682 -0.44198 -0.42704 Alpha occ. eigenvalues -- -0.39461 -0.34776 -0.29724 Alpha virt. eigenvalues -- 0.00058 0.01579 0.02951 0.03296 0.03857 Alpha virt. eigenvalues -- 0.05762 0.06314 0.06393 0.07292 0.08147 Alpha virt. eigenvalues -- 0.08458 0.09965 0.10486 0.10819 0.12467 Alpha virt. eigenvalues -- 0.12862 0.13827 0.14664 0.14696 0.15364 Alpha virt. eigenvalues -- 0.16780 0.17338 0.18336 0.19630 0.20009 Alpha virt. eigenvalues -- 0.20453 0.21597 0.21822 0.22635 0.24562 Alpha virt. eigenvalues -- 0.25171 0.25603 0.25664 0.26049 0.26473 Alpha virt. eigenvalues -- 0.26792 0.28019 0.28105 0.28628 0.29347 Alpha virt. eigenvalues -- 0.29623 0.30154 0.30306 0.30687 0.31420 Alpha virt. eigenvalues -- 0.31754 0.32230 0.32622 0.32864 0.33927 Alpha virt. eigenvalues -- 0.34381 0.34894 0.36225 0.36680 0.37335 Alpha virt. eigenvalues -- 0.37925 0.38163 0.38958 0.39387 0.40265 Alpha virt. eigenvalues -- 0.40708 0.41564 0.41814 0.42053 0.42653 Alpha virt. eigenvalues -- 0.43494 0.43783 0.44194 0.45053 0.45576 Alpha virt. eigenvalues -- 0.46644 0.48087 0.48397 0.49419 0.49718 Alpha virt. eigenvalues -- 0.50566 0.51275 0.51861 0.52107 0.53692 Alpha virt. eigenvalues -- 0.53875 0.54390 0.55487 0.55773 0.56607 Alpha virt. eigenvalues -- 0.57354 0.58064 0.58646 0.59570 0.60923 Alpha virt. eigenvalues -- 0.61175 0.61813 0.62484 0.63609 0.64631 Alpha virt. eigenvalues -- 0.66782 0.67408 0.67829 0.69513 0.70042 Alpha virt. eigenvalues -- 0.70329 0.71317 0.71779 0.72676 0.73427 Alpha virt. eigenvalues -- 0.73864 0.74231 0.75720 0.76494 0.77105 Alpha virt. eigenvalues -- 0.77217 0.78176 0.79043 0.79667 0.80551 Alpha virt. eigenvalues -- 0.80986 0.82745 0.83991 0.84216 0.85845 Alpha virt. eigenvalues -- 0.87329 0.88409 0.89521 0.90002 0.91497 Alpha virt. eigenvalues -- 0.93202 0.94732 0.95131 0.97563 0.98616 Alpha virt. eigenvalues -- 1.00638 1.02322 1.03303 1.04306 1.05140 Alpha virt. eigenvalues -- 1.08249 1.08548 1.09149 1.11750 1.12725 Alpha virt. eigenvalues -- 1.13288 1.14862 1.16797 1.19319 1.19982 Alpha virt. eigenvalues -- 1.22438 1.23705 1.24098 1.25454 1.27018 Alpha virt. eigenvalues -- 1.27887 1.28884 1.30493 1.31083 1.31899 Alpha virt. eigenvalues -- 1.33613 1.35054 1.36921 1.37759 1.38859 Alpha virt. eigenvalues -- 1.39509 1.40762 1.42150 1.43101 1.44267 Alpha virt. eigenvalues -- 1.47219 1.49207 1.51412 1.51816 1.53501 Alpha virt. eigenvalues -- 1.53978 1.56572 1.57024 1.60104 1.61132 Alpha virt. eigenvalues -- 1.61984 1.65087 1.65703 1.67670 1.68136 Alpha virt. eigenvalues -- 1.68598 1.68844 1.70257 1.72390 1.73787 Alpha virt. eigenvalues -- 1.76090 1.81232 1.81371 1.86257 1.89868 Alpha virt. eigenvalues -- 1.91102 1.91663 1.92782 1.93335 1.98539 Alpha virt. eigenvalues -- 2.01875 2.02809 2.06544 2.08265 2.12518 Alpha virt. eigenvalues -- 2.12634 2.16327 2.22249 2.22762 2.24643 Alpha virt. eigenvalues -- 2.27895 2.30006 2.32092 2.33310 2.34478 Alpha virt. eigenvalues -- 2.37028 2.40084 2.47521 2.49606 2.52028 Alpha virt. eigenvalues -- 2.54191 2.61011 2.62590 2.65889 2.74298 Alpha virt. eigenvalues -- 2.77754 2.78146 2.78776 2.81313 2.83467 Alpha virt. eigenvalues -- 2.84696 2.86351 2.86794 2.87289 2.88540 Alpha virt. eigenvalues -- 2.90353 2.90910 2.92434 2.94481 2.95323 Alpha virt. eigenvalues -- 2.96598 2.97857 3.00545 3.01183 3.02223 Alpha virt. eigenvalues -- 3.05473 3.05863 3.07677 3.08858 3.09260 Alpha virt. eigenvalues -- 3.11117 3.11971 3.13775 3.14263 3.17288 Alpha virt. eigenvalues -- 3.17844 3.21115 3.25105 3.26941 3.28285 Alpha virt. eigenvalues -- 3.28568 3.30699 3.32946 3.34218 3.35668 Alpha virt. eigenvalues -- 3.36155 3.36186 3.38714 3.39061 3.41017 Alpha virt. eigenvalues -- 3.42638 3.44160 3.45227 3.46961 3.49383 Alpha virt. eigenvalues -- 3.50799 3.52096 3.53699 3.54435 3.55735 Alpha virt. eigenvalues -- 3.56232 3.57850 3.59229 3.61284 3.63044 Alpha virt. eigenvalues -- 3.63782 3.67417 3.67877 3.69747 3.70699 Alpha virt. eigenvalues -- 3.72112 3.73518 3.75512 3.79230 3.79841 Alpha virt. eigenvalues -- 3.82528 3.83528 3.86188 3.88243 3.91195 Alpha virt. eigenvalues -- 3.92694 3.93587 3.95349 3.96274 3.97703 Alpha virt. eigenvalues -- 3.98980 4.02291 4.03558 4.04118 4.05865 Alpha virt. eigenvalues -- 4.08341 4.08597 4.11085 4.12024 4.12212 Alpha virt. eigenvalues -- 4.12353 4.13604 4.15093 4.16921 4.19770 Alpha virt. eigenvalues -- 4.22517 4.23322 4.25122 4.26602 4.29803 Alpha virt. eigenvalues -- 4.31563 4.31860 4.32705 4.36723 4.38613 Alpha virt. eigenvalues -- 4.41446 4.42647 4.44293 4.46492 4.49702 Alpha virt. eigenvalues -- 4.50282 4.52151 4.55635 4.61008 4.65487 Alpha virt. eigenvalues -- 4.66174 4.68820 4.70578 4.72149 4.74909 Alpha virt. eigenvalues -- 4.78026 4.78919 4.80437 4.85187 4.86724 Alpha virt. eigenvalues -- 4.90940 4.93327 4.96507 4.99882 5.02702 Alpha virt. eigenvalues -- 5.02968 5.06740 5.09209 5.12392 5.12670 Alpha virt. eigenvalues -- 5.19351 5.21284 5.24358 5.27539 5.28266 Alpha virt. eigenvalues -- 5.29930 5.34151 5.35754 5.36531 5.39715 Alpha virt. eigenvalues -- 5.41461 5.43923 5.45008 5.50459 5.51303 Alpha virt. eigenvalues -- 5.54737 5.56950 5.59650 5.62206 5.63920 Alpha virt. eigenvalues -- 5.66296 5.68527 5.72830 5.75311 5.78847 Alpha virt. eigenvalues -- 5.85577 5.94579 6.14789 6.25850 6.31641 Alpha virt. eigenvalues -- 6.39393 6.47003 6.64433 6.71244 6.74304 Alpha virt. eigenvalues -- 6.77799 6.88674 6.91977 6.98134 7.03695 Alpha virt. eigenvalues -- 7.13122 7.25702 7.30539 7.57504 7.68267 Alpha virt. eigenvalues -- 23.27259 23.71576 23.76356 23.89827 23.96511 Alpha virt. eigenvalues -- 44.52620 44.65061 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.858283 -0.409724 0.116981 0.000596 -0.001491 -0.006235 2 C -0.409724 6.978624 -1.173574 -0.046427 -0.083502 0.012394 3 C 0.116981 -1.173574 7.759779 0.211563 0.494645 -0.110445 4 H 0.000596 -0.046427 0.211563 0.281079 0.009920 0.016310 5 H -0.001491 -0.083502 0.494645 0.009920 0.439279 -0.003404 6 C -0.006235 0.012394 -0.110445 0.016310 -0.003404 5.324247 7 O -0.036445 0.027777 0.005060 0.000708 0.002388 -0.030448 8 H 0.122268 0.099640 -0.142067 0.002866 0.002058 0.032303 9 C -0.002788 0.006323 -0.041224 -0.009715 0.006926 -0.147293 10 H 0.001492 -0.011870 0.013832 -0.004887 0.000264 -0.068655 11 H 0.000685 0.012068 -0.020985 -0.004396 -0.002015 -0.043067 12 H -0.000290 0.001917 -0.007145 0.000567 -0.002309 0.021570 13 C 0.032779 0.067882 -0.251798 0.020650 -0.026769 0.025600 14 H 0.008899 -0.052340 0.027337 0.000337 -0.001101 -0.020618 15 H 0.006857 -0.036991 -0.039473 -0.000239 -0.008482 0.001280 16 H -0.008441 -0.065001 0.009430 0.003295 -0.000765 0.004186 17 H -0.011952 0.051385 -0.078551 0.000850 -0.007868 0.376883 7 8 9 10 11 12 1 O -0.036445 0.122268 -0.002788 0.001492 0.000685 -0.000290 2 C 0.027777 0.099640 0.006323 -0.011870 0.012068 0.001917 3 C 0.005060 -0.142067 -0.041224 0.013832 -0.020985 -0.007145 4 H 0.000708 0.002866 -0.009715 -0.004887 -0.004396 0.000567 5 H 0.002388 0.002058 0.006926 0.000264 -0.002015 -0.002309 6 C -0.030448 0.032303 -0.147293 -0.068655 -0.043067 0.021570 7 O 8.858592 -0.042194 -0.022405 -0.002404 -0.002196 -0.009737 8 H -0.042194 0.544241 0.002787 -0.000043 -0.001099 0.001132 9 C -0.022405 0.002787 6.208903 0.430518 0.415762 0.318894 10 H -0.002404 -0.000043 0.430518 0.344069 0.019218 0.014967 11 H -0.002196 -0.001099 0.415762 0.019218 0.351103 0.015995 12 H -0.009737 0.001132 0.318894 0.014967 0.015995 0.309511 13 C -0.002133 -0.020962 0.005577 -0.000188 -0.001347 0.000447 14 H 0.005035 -0.012092 -0.002687 0.000048 0.000056 0.000031 15 H -0.001263 -0.000974 0.000499 0.000043 0.000263 -0.000039 16 H 0.000162 0.007751 0.000366 0.000022 -0.000119 0.000004 17 H -0.057120 0.018704 -0.075557 -0.009746 -0.010230 0.009228 13 14 15 16 17 1 O 0.032779 0.008899 0.006857 -0.008441 -0.011952 2 C 0.067882 -0.052340 -0.036991 -0.065001 0.051385 3 C -0.251798 0.027337 -0.039473 0.009430 -0.078551 4 H 0.020650 0.000337 -0.000239 0.003295 0.000850 5 H -0.026769 -0.001101 -0.008482 -0.000765 -0.007868 6 C 0.025600 -0.020618 0.001280 0.004186 0.376883 7 O -0.002133 0.005035 -0.001263 0.000162 -0.057120 8 H -0.020962 -0.012092 -0.000974 0.007751 0.018704 9 C 0.005577 -0.002687 0.000499 0.000366 -0.075557 10 H -0.000188 0.000048 0.000043 0.000022 -0.009746 11 H -0.001347 0.000056 0.000263 -0.000119 -0.010230 12 H 0.000447 0.000031 -0.000039 0.000004 0.009228 13 C 6.008167 0.391733 0.439548 0.396604 -0.012486 14 H 0.391733 0.374304 0.012306 0.006501 0.001389 15 H 0.439548 0.012306 0.359783 0.025548 -0.000933 16 H 0.396604 0.006501 0.025548 0.337140 -0.001135 17 H -0.012486 0.001389 -0.000933 -0.001135 0.478828 Mulliken charges: 1 1 O -0.671475 2 C 0.621420 3 C -0.773366 4 H 0.516922 5 H 0.182227 6 C 0.615392 7 O -0.693375 8 H 0.385681 9 C -1.094885 10 H 0.273319 11 H 0.270302 12 H 0.325255 13 C -1.073304 14 H 0.260861 15 H 0.242268 16 H 0.284450 17 H 0.328309 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.285794 2 C 0.621420 3 C -0.074217 6 C 0.943701 7 O -0.693375 9 C -0.226009 13 C -0.285724 Electronic spatial extent (au): = 929.4429 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5252 Y= -4.2344 Z= 1.3346 Tot= 4.6944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9286 YY= -50.4988 ZZ= -43.6755 XY= 0.0559 XZ= 1.7856 YZ= -0.1041 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1057 YY= -5.4645 ZZ= 1.3588 XY= 0.0559 XZ= 1.7856 YZ= -0.1041 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.6198 YYY= -55.4241 ZZZ= 10.8815 XYY= -2.7575 XXY= -23.7003 XXZ= 7.4439 XZZ= -7.4736 YZZ= -12.6083 YYZ= 2.6799 XYZ= 1.3187 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -734.2219 YYYY= -296.8849 ZZZZ= -144.8716 XXXY= -0.1657 XXXZ= 0.7587 YYYX= 5.6406 YYYZ= -4.7798 ZZZX= 13.5723 ZZZY= -3.5059 XXYY= -201.4684 XXZZ= -152.7079 YYZZ= -77.2947 XXYZ= 1.4681 YYXZ= 6.9794 ZZXY= 0.9385 N-N= 3.162482981571D+02 E-N=-1.442991099849D+03 KE= 3.454004280166D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 97.487 3.513 91.197 1.098 3.035 77.827 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002570943 -0.000466118 -0.000577936 2 6 0.001268424 -0.001552424 -0.001402110 3 6 0.004897151 -0.002146423 -0.005177014 4 1 0.000247138 -0.000735762 0.000375288 5 1 0.003191505 -0.001760004 -0.003225988 6 6 -0.006652605 0.003126341 0.005141953 7 8 -0.005309282 0.001772692 0.003112953 8 1 0.004725367 0.001910392 -0.002571295 9 6 -0.002155615 0.000354129 0.001393496 10 1 -0.000126836 0.000592145 0.000903224 11 1 0.001197411 0.000773871 0.000917467 12 1 -0.004382220 -0.002580762 -0.000539884 13 6 0.000524952 -0.000431351 0.000068628 14 1 -0.000398217 0.000014783 -0.000127987 15 1 0.000795897 -0.000404851 0.000626353 16 1 0.000638624 -0.000256814 0.000564137 17 1 -0.001032636 0.001790157 0.000518714 ------------------------------------------------------------------- Cartesian Forces: Max 0.006652605 RMS 0.002389283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 40 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 0.59943 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.307964 1.557369 -0.457535 2 6 0 1.291169 0.208349 -0.362719 3 6 0 0.350460 -0.526845 -0.967961 4 1 0 -0.332321 -0.074774 -1.672947 5 1 0 0.257651 -1.582168 -0.764222 6 6 0 -1.265898 0.483111 0.545279 7 8 0 -1.132861 1.661226 0.247400 8 1 0 0.377742 1.858519 -0.300929 9 6 0 -2.382223 -0.339204 -0.008307 10 1 0 -2.618769 -0.045707 -1.028546 11 1 0 -2.211285 -1.410484 0.058378 12 1 0 -3.224084 -0.076706 0.634790 13 6 0 2.359644 -0.345736 0.513966 14 1 0 2.290796 0.078076 1.517378 15 1 0 2.297105 -1.429046 0.562212 16 1 0 3.330513 -0.061469 0.106145 17 1 0 -0.695604 0.045488 1.377616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.352452 0.000000 3 C 2.349744 1.338567 0.000000 4 H 2.613743 2.105368 1.080539 0.000000 5 H 3.324742 2.106019 1.078809 1.856364 0.000000 6 C 2.963854 2.727370 2.433623 2.470492 2.881210 7 O 2.542705 2.891197 2.909468 2.709667 3.671037 8 H 0.990218 1.887122 2.477023 2.474721 3.473815 9 C 4.173281 3.730849 2.902362 2.653875 3.014183 10 H 4.279619 3.974353 3.008569 2.375698 3.271753 11 H 4.632433 3.881382 2.897711 2.883074 2.608024 12 H 4.939923 4.632903 3.943197 3.699723 4.043034 13 C 2.381524 1.489036 2.503143 3.478892 2.753344 14 H 2.656039 2.133305 3.210567 4.133071 3.477900 15 H 3.307107 2.132714 2.635303 3.707273 2.437672 16 H 2.651241 2.109872 3.201717 4.072063 3.537308 17 H 3.109316 2.646234 2.631263 3.074471 2.854019 6 7 8 9 10 6 C 0.000000 7 O 1.222451 0.000000 8 H 2.304206 1.619108 0.000000 9 C 1.492930 2.372344 3.540201 0.000000 10 H 2.141689 2.597996 3.624166 1.087650 0.000000 11 H 2.171758 3.261002 4.185516 1.086879 1.791665 12 H 2.038602 2.746578 4.194498 1.091425 1.770326 13 C 3.719211 4.036899 3.074205 4.770547 5.220532 14 H 3.709327 3.980029 3.183708 4.933451 5.531806 15 H 4.043714 4.627478 3.903467 4.838321 5.348827 16 H 4.649344 4.786370 3.545550 5.720628 6.056544 17 H 1.099788 2.019701 2.693820 2.216631 3.081638 11 12 13 14 15 11 H 0.000000 12 H 1.771151 0.000000 13 C 4.715363 5.591511 0.000000 14 H 4.961172 5.587202 1.091418 0.000000 15 H 4.536493 5.684859 1.086186 1.784320 0.000000 16 H 5.703828 6.575899 1.090739 1.758426 1.773752 17 H 2.481438 2.638169 3.198982 2.989846 3.434449 16 17 16 H 0.000000 17 H 4.223469 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3190470 1.6789615 1.4289626 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 315.2950083890 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.307964 1.557369 -0.457535 2 C 2 1.9255 1.100 1.291169 0.208349 -0.362719 3 C 3 1.9255 1.100 0.350460 -0.526845 -0.967961 4 H 4 1.4430 1.100 -0.332321 -0.074774 -1.672947 5 H 5 1.4430 1.100 0.257651 -1.582168 -0.764222 6 C 6 1.9255 1.100 -1.265898 0.483111 0.545279 7 O 7 1.7500 1.100 -1.132861 1.661226 0.247400 8 H 8 1.4430 1.100 0.377742 1.858519 -0.300929 9 C 9 1.9255 1.100 -2.382223 -0.339204 -0.008307 10 H 10 1.4430 1.100 -2.618769 -0.045707 -1.028546 11 H 11 1.4430 1.100 -2.211285 -1.410484 0.058378 12 H 12 1.4430 1.100 -3.224084 -0.076706 0.634790 13 C 13 1.9255 1.100 2.359644 -0.345736 0.513966 14 H 14 1.4430 1.100 2.290796 0.078076 1.517378 15 H 15 1.4430 1.100 2.297105 -1.429046 0.562212 16 H 16 1.4430 1.100 3.330513 -0.061469 0.106145 17 H 17 1.4430 1.100 -0.695604 0.045488 1.377616 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.65D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.003256 0.000636 0.001456 Rot= 1.000000 -0.000428 -0.000309 0.000097 Ang= -0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5258928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 1.50D-15 for 1324 877. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1316. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 973 363. Error on total polarization charges = 0.01179 SCF Done: E(RM062X) = -346.949967031 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11504570D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63643 -19.63122 -10.64579 -10.60720 -10.54231 Alpha occ. eigenvalues -- -10.53436 -10.52536 -1.19245 -1.16589 -0.88474 Alpha occ. eigenvalues -- -0.85278 -0.79386 -0.68004 -0.66660 -0.59085 Alpha occ. eigenvalues -- -0.55823 -0.55315 -0.53048 -0.52256 -0.50343 Alpha occ. eigenvalues -- -0.47514 -0.46507 -0.45619 -0.44105 -0.42903 Alpha occ. eigenvalues -- -0.39436 -0.34841 -0.29752 Alpha virt. eigenvalues -- 0.00188 0.01585 0.02921 0.03286 0.03849 Alpha virt. eigenvalues -- 0.05718 0.06309 0.06365 0.07286 0.08154 Alpha virt. eigenvalues -- 0.08395 0.09945 0.10471 0.10820 0.12453 Alpha virt. eigenvalues -- 0.12825 0.13805 0.14647 0.14686 0.15352 Alpha virt. eigenvalues -- 0.16782 0.17300 0.18298 0.19574 0.19954 Alpha virt. eigenvalues -- 0.20407 0.21573 0.21792 0.22594 0.24522 Alpha virt. eigenvalues -- 0.25131 0.25589 0.25645 0.26047 0.26484 Alpha virt. eigenvalues -- 0.26767 0.27969 0.28125 0.28599 0.29323 Alpha virt. eigenvalues -- 0.29573 0.30139 0.30288 0.30653 0.31377 Alpha virt. eigenvalues -- 0.31739 0.32201 0.32593 0.32829 0.33930 Alpha virt. eigenvalues -- 0.34309 0.34853 0.36164 0.36692 0.37324 Alpha virt. eigenvalues -- 0.37875 0.38148 0.38798 0.39304 0.40258 Alpha virt. eigenvalues -- 0.40695 0.41574 0.41785 0.41983 0.42613 Alpha virt. eigenvalues -- 0.43485 0.43834 0.44210 0.44973 0.45461 Alpha virt. eigenvalues -- 0.46647 0.48034 0.48356 0.49321 0.49635 Alpha virt. eigenvalues -- 0.50572 0.51263 0.51760 0.52117 0.53496 Alpha virt. eigenvalues -- 0.53758 0.54346 0.55420 0.55534 0.56466 Alpha virt. eigenvalues -- 0.57231 0.57950 0.58575 0.59476 0.60853 Alpha virt. eigenvalues -- 0.61208 0.61731 0.62262 0.63576 0.64554 Alpha virt. eigenvalues -- 0.66742 0.67458 0.67759 0.69470 0.70027 Alpha virt. eigenvalues -- 0.70149 0.71285 0.71741 0.72686 0.73405 Alpha virt. eigenvalues -- 0.73805 0.74121 0.75728 0.76441 0.77084 Alpha virt. eigenvalues -- 0.77212 0.78136 0.79047 0.79592 0.80581 Alpha virt. eigenvalues -- 0.80894 0.82647 0.83980 0.84047 0.85986 Alpha virt. eigenvalues -- 0.87223 0.88272 0.89478 0.89686 0.91693 Alpha virt. eigenvalues -- 0.93046 0.94424 0.95111 0.97509 0.98526 Alpha virt. eigenvalues -- 1.00661 1.02168 1.03474 1.04269 1.04968 Alpha virt. eigenvalues -- 1.07884 1.08516 1.09208 1.11641 1.12591 Alpha virt. eigenvalues -- 1.13124 1.14217 1.16607 1.19008 1.20192 Alpha virt. eigenvalues -- 1.22408 1.23753 1.23905 1.25337 1.26810 Alpha virt. eigenvalues -- 1.27895 1.28682 1.30363 1.30828 1.31734 Alpha virt. eigenvalues -- 1.33480 1.34551 1.36703 1.37675 1.38635 Alpha virt. eigenvalues -- 1.39454 1.40591 1.41951 1.42785 1.44226 Alpha virt. eigenvalues -- 1.46970 1.48972 1.51273 1.51528 1.53441 Alpha virt. eigenvalues -- 1.53891 1.56040 1.57072 1.59888 1.61004 Alpha virt. eigenvalues -- 1.61741 1.64915 1.65528 1.67694 1.67965 Alpha virt. eigenvalues -- 1.68505 1.68658 1.70005 1.72388 1.73523 Alpha virt. eigenvalues -- 1.75872 1.80837 1.81697 1.86431 1.89738 Alpha virt. eigenvalues -- 1.90808 1.91622 1.92585 1.93553 1.98565 Alpha virt. eigenvalues -- 2.02319 2.02595 2.06245 2.07991 2.11911 Alpha virt. eigenvalues -- 2.12594 2.15980 2.20695 2.22183 2.24682 Alpha virt. eigenvalues -- 2.26661 2.29759 2.31502 2.33546 2.34583 Alpha virt. eigenvalues -- 2.36562 2.38774 2.47022 2.49237 2.51510 Alpha virt. eigenvalues -- 2.53902 2.61110 2.62575 2.65778 2.74005 Alpha virt. eigenvalues -- 2.77743 2.78076 2.78593 2.81516 2.83569 Alpha virt. eigenvalues -- 2.84277 2.86094 2.86298 2.87005 2.88021 Alpha virt. eigenvalues -- 2.90416 2.90798 2.92452 2.94112 2.94999 Alpha virt. eigenvalues -- 2.96709 2.97610 2.99956 3.00705 3.01764 Alpha virt. eigenvalues -- 3.05172 3.05501 3.07691 3.08586 3.09021 Alpha virt. eigenvalues -- 3.11051 3.11856 3.13360 3.14338 3.17108 Alpha virt. eigenvalues -- 3.17691 3.21038 3.24915 3.26643 3.27279 Alpha virt. eigenvalues -- 3.28260 3.30213 3.32396 3.33441 3.35186 Alpha virt. eigenvalues -- 3.35880 3.36225 3.38220 3.39165 3.40957 Alpha virt. eigenvalues -- 3.42396 3.43950 3.45047 3.46978 3.49246 Alpha virt. eigenvalues -- 3.50325 3.51757 3.53878 3.54172 3.55532 Alpha virt. eigenvalues -- 3.56374 3.57178 3.59024 3.60467 3.62763 Alpha virt. eigenvalues -- 3.63475 3.66870 3.67591 3.69477 3.70519 Alpha virt. eigenvalues -- 3.71714 3.73042 3.74407 3.78086 3.79281 Alpha virt. eigenvalues -- 3.81820 3.82860 3.85126 3.88248 3.90665 Alpha virt. eigenvalues -- 3.92661 3.93588 3.95099 3.95653 3.97303 Alpha virt. eigenvalues -- 3.98846 4.02192 4.03371 4.04160 4.05582 Alpha virt. eigenvalues -- 4.08054 4.08521 4.10706 4.11519 4.12147 Alpha virt. eigenvalues -- 4.12381 4.13508 4.14927 4.17253 4.19534 Alpha virt. eigenvalues -- 4.22295 4.23227 4.25078 4.26225 4.29797 Alpha virt. eigenvalues -- 4.31207 4.31412 4.32059 4.36230 4.38245 Alpha virt. eigenvalues -- 4.41380 4.42253 4.43747 4.46374 4.49364 Alpha virt. eigenvalues -- 4.50235 4.51360 4.55374 4.60639 4.64882 Alpha virt. eigenvalues -- 4.65708 4.68799 4.70485 4.71860 4.74567 Alpha virt. eigenvalues -- 4.77590 4.78425 4.79714 4.84820 4.86400 Alpha virt. eigenvalues -- 4.91328 4.93136 4.97076 4.99738 5.01985 Alpha virt. eigenvalues -- 5.02681 5.06053 5.09169 5.12213 5.12615 Alpha virt. eigenvalues -- 5.19238 5.21067 5.24276 5.27494 5.27968 Alpha virt. eigenvalues -- 5.29238 5.34249 5.34958 5.36466 5.39672 Alpha virt. eigenvalues -- 5.41345 5.43467 5.44415 5.49734 5.50403 Alpha virt. eigenvalues -- 5.54152 5.55702 5.59641 5.61747 5.63985 Alpha virt. eigenvalues -- 5.66032 5.68078 5.72529 5.74678 5.78639 Alpha virt. eigenvalues -- 5.84971 5.92689 6.15554 6.25570 6.32041 Alpha virt. eigenvalues -- 6.39861 6.47600 6.65278 6.70832 6.73521 Alpha virt. eigenvalues -- 6.77176 6.87996 6.90669 6.98088 7.02895 Alpha virt. eigenvalues -- 7.12654 7.25225 7.29402 7.55708 7.66439 Alpha virt. eigenvalues -- 23.26215 23.72013 23.76196 23.89647 23.95966 Alpha virt. eigenvalues -- 44.51953 44.64035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.855528 -0.417001 0.119967 0.000258 -0.001697 -0.003752 2 C -0.417001 7.005144 -1.152496 -0.047195 -0.086136 0.005657 3 C 0.119967 -1.152496 7.681135 0.214740 0.498993 -0.085203 4 H 0.000258 -0.047195 0.214740 0.282500 0.010563 0.017288 5 H -0.001697 -0.086136 0.498993 0.010563 0.442808 -0.005285 6 C -0.003752 0.005657 -0.085203 0.017288 -0.005285 5.283886 7 O -0.026063 0.028290 0.003961 0.001375 0.001969 -0.019215 8 H 0.116522 0.100060 -0.142016 0.001732 0.002754 0.028692 9 C -0.004364 0.008271 -0.057880 -0.006600 0.004914 -0.135905 10 H 0.001543 -0.011003 0.013222 -0.004719 0.000280 -0.065561 11 H 0.000767 0.011039 -0.019378 -0.004093 -0.001908 -0.044283 12 H -0.000305 0.001836 -0.006234 0.000382 -0.002175 0.020241 13 C 0.032643 0.061784 -0.239629 0.020379 -0.025953 0.024657 14 H 0.009877 -0.054613 0.026903 0.000313 -0.001014 -0.020331 15 H 0.006605 -0.034192 -0.041256 -0.000137 -0.008625 0.001415 16 H -0.008416 -0.065131 0.009603 0.003223 -0.000671 0.004127 17 H -0.012092 0.050768 -0.079403 0.001109 -0.007878 0.378126 7 8 9 10 11 12 1 O -0.026063 0.116522 -0.004364 0.001543 0.000767 -0.000305 2 C 0.028290 0.100060 0.008271 -0.011003 0.011039 0.001836 3 C 0.003961 -0.142016 -0.057880 0.013222 -0.019378 -0.006234 4 H 0.001375 0.001732 -0.006600 -0.004719 -0.004093 0.000382 5 H 0.001969 0.002754 0.004914 0.000280 -0.001908 -0.002175 6 C -0.019215 0.028692 -0.135905 -0.065561 -0.044283 0.020241 7 O 8.840002 -0.051300 -0.022794 -0.003181 -0.001575 -0.009237 8 H -0.051300 0.557644 0.005469 -0.000012 -0.001088 0.000916 9 C -0.022794 0.005469 6.186171 0.426997 0.415689 0.320698 10 H -0.003181 -0.000012 0.426997 0.346759 0.018489 0.014319 11 H -0.001575 -0.001088 0.415689 0.018489 0.354259 0.015539 12 H -0.009237 0.000916 0.320698 0.014319 0.015539 0.308730 13 C -0.001754 -0.022973 0.005718 -0.000199 -0.001286 0.000413 14 H 0.004848 -0.012484 -0.002855 0.000054 0.000066 0.000034 15 H -0.001227 -0.000834 0.000451 0.000048 0.000248 -0.000038 16 H 0.000169 0.007792 0.000427 0.000019 -0.000119 0.000004 17 H -0.057053 0.018556 -0.069085 -0.009592 -0.011211 0.009371 13 14 15 16 17 1 O 0.032643 0.009877 0.006605 -0.008416 -0.012092 2 C 0.061784 -0.054613 -0.034192 -0.065131 0.050768 3 C -0.239629 0.026903 -0.041256 0.009603 -0.079403 4 H 0.020379 0.000313 -0.000137 0.003223 0.001109 5 H -0.025953 -0.001014 -0.008625 -0.000671 -0.007878 6 C 0.024657 -0.020331 0.001415 0.004127 0.378126 7 O -0.001754 0.004848 -0.001227 0.000169 -0.057053 8 H -0.022973 -0.012484 -0.000834 0.007792 0.018556 9 C 0.005718 -0.002855 0.000451 0.000427 -0.069085 10 H -0.000199 0.000054 0.000048 0.000019 -0.009592 11 H -0.001286 0.000066 0.000248 -0.000119 -0.011211 12 H 0.000413 0.000034 -0.000038 0.000004 0.009371 13 C 6.005968 0.394692 0.438782 0.396050 -0.012093 14 H 0.394692 0.375206 0.012187 0.006299 0.000859 15 H 0.438782 0.012187 0.360492 0.025661 -0.000884 16 H 0.396050 0.006299 0.025661 0.336802 -0.001092 17 H -0.012093 0.000859 -0.000884 -0.001092 0.489095 Mulliken charges: 1 1 O -0.670019 2 C 0.594917 3 C -0.745028 4 H 0.508882 5 H 0.179060 6 C 0.615445 7 O -0.687214 8 H 0.390571 9 C -1.075324 10 H 0.272536 11 H 0.268847 12 H 0.325508 13 C -1.077198 14 H 0.259960 15 H 0.241304 16 H 0.285254 17 H 0.312499 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.279449 2 C 0.594917 3 C -0.057087 6 C 0.927944 7 O -0.687214 9 C -0.208433 13 C -0.290680 Electronic spatial extent (au): = 935.9564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6896 Y= -4.1591 Z= 1.3951 Tot= 4.7010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9476 YY= -50.4049 ZZ= -43.7510 XY= 0.0480 XZ= 1.7800 YZ= -0.1419 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0869 YY= -5.3704 ZZ= 1.2835 XY= 0.0480 XZ= 1.7800 YZ= -0.1419 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.5592 YYY= -55.1569 ZZZ= 11.0961 XYY= -2.7906 XXY= -23.7172 XXZ= 7.6285 XZZ= -7.7149 YZZ= -12.5191 YYZ= 2.6175 XYZ= 1.2959 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -739.7097 YYYY= -297.3914 ZZZZ= -147.3461 XXXY= 0.8335 XXXZ= 1.8381 YYYX= 6.7070 YYYZ= -5.5996 ZZZX= 15.0990 ZZZY= -4.2363 XXYY= -202.8380 XXZZ= -154.1010 YYZZ= -77.7873 XXYZ= 1.2813 YYXZ= 7.5180 ZZXY= 1.2555 N-N= 3.152950083890D+02 E-N=-1.441088040894D+03 KE= 3.454054919841D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.357 4.179 91.089 2.082 2.959 77.760 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002911460 -0.000835723 -0.000590450 2 6 0.001517640 -0.001148785 -0.001283458 3 6 0.003973617 -0.001805012 -0.004550028 4 1 0.000591463 -0.000830693 0.000170950 5 1 0.003440316 -0.001686906 -0.003456905 6 6 -0.005848408 0.002360361 0.004611319 7 8 -0.005064460 0.002254879 0.003012906 8 1 0.004009494 0.001873624 -0.002611516 9 6 -0.002342388 0.000445482 0.001588520 10 1 -0.000218998 0.000621100 0.001017567 11 1 0.001182742 0.000897023 0.001006285 12 1 -0.004593543 -0.002772560 -0.000598740 13 6 0.000633271 -0.000510343 -0.000015199 14 1 -0.000445916 -0.000017910 -0.000249251 15 1 0.000884324 -0.000469872 0.000620739 16 1 0.000818662 -0.000312598 0.000652766 17 1 -0.001449276 0.001937934 0.000674496 ------------------------------------------------------------------- Cartesian Forces: Max 0.005848408 RMS 0.002263773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 40 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 0.69939 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.316102 1.555763 -0.459195 2 6 0 1.295595 0.203614 -0.367142 3 6 0 0.363772 -0.532382 -0.981291 4 1 0 -0.330381 -0.077296 -1.673188 5 1 0 0.269472 -1.587574 -0.776138 6 6 0 -1.284916 0.492840 0.559392 7 8 0 -1.148950 1.666985 0.257549 8 1 0 0.391730 1.864087 -0.309986 9 6 0 -2.389745 -0.337801 -0.003269 10 1 0 -2.619719 -0.043635 -1.024925 11 1 0 -2.207445 -1.407454 0.061831 12 1 0 -3.239900 -0.086062 0.633035 13 6 0 2.361982 -0.347540 0.513815 14 1 0 2.289264 0.077942 1.516374 15 1 0 2.300199 -1.430752 0.564226 16 1 0 3.333577 -0.062619 0.108470 17 1 0 -0.700638 0.051886 1.380444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.355434 0.000000 3 C 2.353693 1.336848 0.000000 4 H 2.617550 2.104391 1.080589 0.000000 5 H 3.328131 2.104415 1.079078 1.856195 0.000000 6 C 2.988749 2.757019 2.478499 2.494114 2.920254 7 O 2.569547 2.916761 2.942834 2.727695 3.697646 8 H 0.985794 1.891404 2.488875 2.479664 3.485141 9 C 4.186497 3.742628 2.928523 2.664109 3.038206 10 H 4.285885 3.977875 3.023573 2.379590 3.285280 11 H 4.633304 3.879542 2.909469 2.881489 2.621021 12 H 4.964445 4.653491 3.973878 3.712687 4.068907 13 C 2.379743 1.488972 2.502469 3.479200 2.753227 14 H 2.652145 2.133262 3.212218 4.130369 3.479816 15 H 3.306828 2.132564 2.635420 3.709153 2.438241 16 H 2.647945 2.109611 3.198124 4.074201 3.535076 17 H 3.116594 2.657447 2.655585 3.078708 2.877462 6 7 8 9 10 6 C 0.000000 7 O 1.219923 0.000000 8 H 2.333941 1.653675 0.000000 9 C 1.492381 2.372081 3.560757 0.000000 10 H 2.139992 2.595019 3.635845 1.087751 0.000000 11 H 2.170194 3.257436 4.194870 1.087027 1.791929 12 H 2.040224 2.754312 4.228606 1.091338 1.770665 13 C 3.742750 4.055937 3.074384 4.779789 5.222779 14 H 3.723267 3.991367 3.182223 4.937133 5.529113 15 H 4.068572 4.646144 3.906720 4.848934 5.353044 16 H 4.673579 4.806954 3.541436 5.731024 6.060254 17 H 1.099976 2.017528 2.708301 2.218017 3.078603 11 12 13 14 15 11 H 0.000000 12 H 1.771529 0.000000 13 C 4.712469 5.609248 0.000000 14 H 4.954037 5.601682 1.091534 0.000000 15 H 4.535614 5.701370 1.086143 1.784057 0.000000 16 H 5.702077 6.594416 1.090634 1.758562 1.774084 17 H 2.477676 2.650566 3.207838 2.993104 3.445206 16 17 16 H 0.000000 17 H 4.231539 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2864726 1.6614824 1.4167083 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 314.3384854761 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.316102 1.555763 -0.459195 2 C 2 1.9255 1.100 1.295595 0.203614 -0.367142 3 C 3 1.9255 1.100 0.363772 -0.532382 -0.981291 4 H 4 1.4430 1.100 -0.330381 -0.077296 -1.673188 5 H 5 1.4430 1.100 0.269472 -1.587574 -0.776138 6 C 6 1.9255 1.100 -1.284916 0.492840 0.559392 7 O 7 1.7500 1.100 -1.148950 1.666985 0.257549 8 H 8 1.4430 1.100 0.391730 1.864087 -0.309986 9 C 9 1.9255 1.100 -2.389745 -0.337801 -0.003269 10 H 10 1.4430 1.100 -2.619719 -0.043635 -1.024925 11 H 11 1.4430 1.100 -2.207445 -1.407454 0.061831 12 H 12 1.4430 1.100 -3.239900 -0.086062 0.633035 13 C 13 1.9255 1.100 2.361982 -0.347540 0.513815 14 H 14 1.4430 1.100 2.289264 0.077942 1.516374 15 H 15 1.4430 1.100 2.300199 -1.430752 0.564226 16 H 16 1.4430 1.100 3.333577 -0.062619 0.108470 17 H 17 1.4430 1.100 -0.700638 0.051886 1.380444 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.71D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.003126 0.000775 0.001729 Rot= 1.000000 -0.000414 -0.000345 0.000166 Ang= -0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5258928. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1317. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1290 1160. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-15 for 1130 246. Error on total polarization charges = 0.01181 SCF Done: E(RM062X) = -346.951517814 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10154932D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63681 -19.63270 -10.64578 -10.60588 -10.54258 Alpha occ. eigenvalues -- -10.53389 -10.52441 -1.19237 -1.16696 -0.88410 Alpha occ. eigenvalues -- -0.85323 -0.79312 -0.67976 -0.66670 -0.58952 Alpha occ. eigenvalues -- -0.55920 -0.55213 -0.53017 -0.52340 -0.50415 Alpha occ. eigenvalues -- -0.47474 -0.46537 -0.45575 -0.44041 -0.43059 Alpha occ. eigenvalues -- -0.39439 -0.34873 -0.29780 Alpha virt. eigenvalues -- 0.00261 0.01588 0.02899 0.03280 0.03841 Alpha virt. eigenvalues -- 0.05682 0.06304 0.06341 0.07280 0.08156 Alpha virt. eigenvalues -- 0.08351 0.09925 0.10459 0.10817 0.12439 Alpha virt. eigenvalues -- 0.12794 0.13781 0.14626 0.14683 0.15336 Alpha virt. eigenvalues -- 0.16781 0.17264 0.18261 0.19522 0.19906 Alpha virt. eigenvalues -- 0.20345 0.21547 0.21765 0.22550 0.24480 Alpha virt. eigenvalues -- 0.25098 0.25574 0.25627 0.26035 0.26488 Alpha virt. eigenvalues -- 0.26737 0.27903 0.28146 0.28575 0.29276 Alpha virt. eigenvalues -- 0.29533 0.30123 0.30273 0.30626 0.31336 Alpha virt. eigenvalues -- 0.31727 0.32163 0.32554 0.32806 0.33920 Alpha virt. eigenvalues -- 0.34232 0.34808 0.36102 0.36691 0.37314 Alpha virt. eigenvalues -- 0.37827 0.38122 0.38620 0.39235 0.40246 Alpha virt. eigenvalues -- 0.40685 0.41568 0.41756 0.41910 0.42566 Alpha virt. eigenvalues -- 0.43447 0.43872 0.44224 0.44892 0.45362 Alpha virt. eigenvalues -- 0.46623 0.47975 0.48309 0.49227 0.49552 Alpha virt. eigenvalues -- 0.50563 0.51223 0.51671 0.52110 0.53296 Alpha virt. eigenvalues -- 0.53645 0.54278 0.55272 0.55417 0.56327 Alpha virt. eigenvalues -- 0.57100 0.57875 0.58499 0.59396 0.60768 Alpha virt. eigenvalues -- 0.61226 0.61640 0.62086 0.63514 0.64496 Alpha virt. eigenvalues -- 0.66705 0.67501 0.67715 0.69418 0.69938 Alpha virt. eigenvalues -- 0.70025 0.71255 0.71726 0.72657 0.73347 Alpha virt. eigenvalues -- 0.73767 0.74033 0.75730 0.76372 0.77058 Alpha virt. eigenvalues -- 0.77208 0.78087 0.79039 0.79495 0.80619 Alpha virt. eigenvalues -- 0.80804 0.82540 0.83825 0.84041 0.86066 Alpha virt. eigenvalues -- 0.87122 0.88138 0.89387 0.89458 0.91683 Alpha virt. eigenvalues -- 0.92984 0.94221 0.95096 0.97485 0.98456 Alpha virt. eigenvalues -- 1.00671 1.01948 1.03678 1.04221 1.04832 Alpha virt. eigenvalues -- 1.07532 1.08486 1.09271 1.11543 1.12497 Alpha virt. eigenvalues -- 1.12924 1.13630 1.16419 1.18766 1.20390 Alpha virt. eigenvalues -- 1.22341 1.23713 1.23807 1.25189 1.26552 Alpha virt. eigenvalues -- 1.27892 1.28491 1.30084 1.30606 1.31694 Alpha virt. eigenvalues -- 1.33310 1.34099 1.36499 1.37583 1.38435 Alpha virt. eigenvalues -- 1.39362 1.40425 1.41755 1.42472 1.44141 Alpha virt. eigenvalues -- 1.46801 1.48750 1.51040 1.51223 1.53124 Alpha virt. eigenvalues -- 1.54102 1.55626 1.57095 1.59658 1.60897 Alpha virt. eigenvalues -- 1.61598 1.64701 1.65378 1.67499 1.67924 Alpha virt. eigenvalues -- 1.68446 1.68535 1.69753 1.72348 1.73301 Alpha virt. eigenvalues -- 1.75668 1.80501 1.81917 1.86540 1.89628 Alpha virt. eigenvalues -- 1.90524 1.91581 1.92309 1.93955 1.98630 Alpha virt. eigenvalues -- 2.02218 2.02776 2.05767 2.08022 2.11269 Alpha virt. eigenvalues -- 2.12578 2.15667 2.19234 2.21541 2.24619 Alpha virt. eigenvalues -- 2.25980 2.29450 2.31002 2.33707 2.34643 Alpha virt. eigenvalues -- 2.36223 2.37797 2.46479 2.48959 2.51068 Alpha virt. eigenvalues -- 2.53612 2.61233 2.62516 2.65672 2.73839 Alpha virt. eigenvalues -- 2.77691 2.77938 2.78532 2.81540 2.83480 Alpha virt. eigenvalues -- 2.84008 2.85481 2.85947 2.86784 2.87854 Alpha virt. eigenvalues -- 2.90528 2.90667 2.92483 2.93757 2.94661 Alpha virt. eigenvalues -- 2.96701 2.97422 2.99618 3.00210 3.01518 Alpha virt. eigenvalues -- 3.04828 3.05322 3.07647 3.08254 3.08880 Alpha virt. eigenvalues -- 3.10959 3.11748 3.13055 3.14419 3.16950 Alpha virt. eigenvalues -- 3.17647 3.20875 3.24610 3.26209 3.26346 Alpha virt. eigenvalues -- 3.28074 3.29780 3.31830 3.32535 3.34727 Alpha virt. eigenvalues -- 3.35721 3.36291 3.37832 3.39382 3.40863 Alpha virt. eigenvalues -- 3.42125 3.43830 3.44859 3.46880 3.49080 Alpha virt. eigenvalues -- 3.49986 3.51342 3.53780 3.54131 3.55422 Alpha virt. eigenvalues -- 3.56113 3.56787 3.58764 3.59843 3.62336 Alpha virt. eigenvalues -- 3.63232 3.66457 3.67107 3.69196 3.70174 Alpha virt. eigenvalues -- 3.71360 3.72647 3.73549 3.76921 3.78884 Alpha virt. eigenvalues -- 3.81128 3.82329 3.84180 3.88224 3.90150 Alpha virt. eigenvalues -- 3.92592 3.93510 3.94867 3.95099 3.96934 Alpha virt. eigenvalues -- 3.98839 4.02017 4.03140 4.04365 4.05317 Alpha virt. eigenvalues -- 4.07683 4.08438 4.10429 4.11086 4.12125 Alpha virt. eigenvalues -- 4.12392 4.13365 4.14821 4.17470 4.19271 Alpha virt. eigenvalues -- 4.22090 4.23201 4.24974 4.25995 4.29440 Alpha virt. eigenvalues -- 4.30521 4.31080 4.31892 4.35781 4.37787 Alpha virt. eigenvalues -- 4.41179 4.41922 4.43226 4.46283 4.49080 Alpha virt. eigenvalues -- 4.50058 4.50496 4.55209 4.60426 4.64073 Alpha virt. eigenvalues -- 4.65321 4.68860 4.70381 4.71628 4.74161 Alpha virt. eigenvalues -- 4.77212 4.77953 4.79180 4.84401 4.86107 Alpha virt. eigenvalues -- 4.91633 4.92868 4.97608 4.99477 5.01494 Alpha virt. eigenvalues -- 5.02566 5.05473 5.09195 5.11940 5.12793 Alpha virt. eigenvalues -- 5.19052 5.20879 5.24168 5.27345 5.27714 Alpha virt. eigenvalues -- 5.28631 5.34048 5.34593 5.36379 5.39631 Alpha virt. eigenvalues -- 5.41205 5.43091 5.43812 5.48797 5.49898 Alpha virt. eigenvalues -- 5.52673 5.55336 5.59521 5.61411 5.64017 Alpha virt. eigenvalues -- 5.65802 5.67716 5.72073 5.74082 5.78233 Alpha virt. eigenvalues -- 5.84509 5.91119 6.16108 6.25305 6.32179 Alpha virt. eigenvalues -- 6.40135 6.48015 6.65374 6.70256 6.72952 Alpha virt. eigenvalues -- 6.76613 6.87323 6.89437 6.97851 7.02196 Alpha virt. eigenvalues -- 7.12145 7.24761 7.28243 7.53668 7.64855 Alpha virt. eigenvalues -- 23.25355 23.72145 23.76021 23.89395 23.95372 Alpha virt. eigenvalues -- 44.51270 44.63067 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.853572 -0.421682 0.122141 0.000328 -0.002110 -0.001730 2 C -0.421682 7.011972 -1.125859 -0.048097 -0.086942 0.000028 3 C 0.122141 -1.125859 7.602604 0.219226 0.499502 -0.065326 4 H 0.000328 -0.048097 0.219226 0.285617 0.010969 0.017920 5 H -0.002110 -0.086942 0.499502 0.010969 0.445552 -0.006776 6 C -0.001730 0.000028 -0.065326 0.017920 -0.006776 5.258129 7 O -0.017078 0.029142 0.002210 0.001897 0.001524 -0.010494 8 H 0.110669 0.100239 -0.141642 0.000561 0.003456 0.026047 9 C -0.005723 0.008900 -0.068108 -0.004897 0.003881 -0.131259 10 H 0.001533 -0.010145 0.012023 -0.004461 0.000232 -0.061762 11 H 0.000785 0.010176 -0.018663 -0.003906 -0.001921 -0.044933 12 H -0.000302 0.001833 -0.005344 0.000133 -0.001978 0.017554 13 C 0.032292 0.057832 -0.227471 0.019984 -0.025193 0.023726 14 H 0.010631 -0.056496 0.026284 0.000308 -0.001035 -0.019902 15 H 0.006390 -0.031771 -0.042295 -0.000063 -0.008695 0.001521 16 H -0.008286 -0.065150 0.009532 0.003160 -0.000588 0.004047 17 H -0.011904 0.050450 -0.077177 0.001225 -0.007778 0.377755 7 8 9 10 11 12 1 O -0.017078 0.110669 -0.005723 0.001533 0.000785 -0.000302 2 C 0.029142 0.100239 0.008900 -0.010145 0.010176 0.001833 3 C 0.002210 -0.141642 -0.068108 0.012023 -0.018663 -0.005344 4 H 0.001897 0.000561 -0.004897 -0.004461 -0.003906 0.000133 5 H 0.001524 0.003456 0.003881 0.000232 -0.001921 -0.001978 6 C -0.010494 0.026047 -0.131259 -0.061762 -0.044933 0.017554 7 O 8.824809 -0.058023 -0.022728 -0.003972 -0.001035 -0.008429 8 H -0.058023 0.568214 0.007715 0.000065 -0.001069 0.000718 9 C -0.022728 0.007715 6.167746 0.423483 0.416012 0.323303 10 H -0.003972 0.000065 0.423483 0.349348 0.017479 0.014129 11 H -0.001035 -0.001069 0.416012 0.017479 0.357659 0.015479 12 H -0.008429 0.000718 0.323303 0.014129 0.015479 0.307464 13 C -0.001310 -0.024662 0.005633 -0.000204 -0.001206 0.000378 14 H 0.004633 -0.012690 -0.002961 0.000056 0.000062 0.000037 15 H -0.001192 -0.000735 0.000408 0.000052 0.000231 -0.000037 16 H 0.000173 0.007764 0.000471 0.000018 -0.000117 0.000002 17 H -0.056408 0.017802 -0.064068 -0.009152 -0.011896 0.009158 13 14 15 16 17 1 O 0.032292 0.010631 0.006390 -0.008286 -0.011904 2 C 0.057832 -0.056496 -0.031771 -0.065150 0.050450 3 C -0.227471 0.026284 -0.042295 0.009532 -0.077177 4 H 0.019984 0.000308 -0.000063 0.003160 0.001225 5 H -0.025193 -0.001035 -0.008695 -0.000588 -0.007778 6 C 0.023726 -0.019902 0.001521 0.004047 0.377755 7 O -0.001310 0.004633 -0.001192 0.000173 -0.056408 8 H -0.024662 -0.012690 -0.000735 0.007764 0.017802 9 C 0.005633 -0.002961 0.000408 0.000471 -0.064068 10 H -0.000204 0.000056 0.000052 0.000018 -0.009152 11 H -0.001206 0.000062 0.000231 -0.000117 -0.011896 12 H 0.000378 0.000037 -0.000037 0.000002 0.009158 13 C 6.001136 0.397347 0.437560 0.395760 -0.011841 14 H 0.397347 0.375610 0.012154 0.006177 0.000588 15 H 0.437560 0.012154 0.360952 0.025697 -0.000869 16 H 0.395760 0.006177 0.025697 0.336721 -0.001074 17 H -0.011841 0.000588 -0.000869 -0.001074 0.496952 Mulliken charges: 1 1 O -0.669526 2 C 0.575570 3 C -0.721639 4 H 0.500095 5 H 0.177899 6 C 0.615457 7 O -0.683720 8 H 0.395570 9 C -1.057810 10 H 0.271279 11 H 0.266863 12 H 0.325902 13 C -1.079760 14 H 0.259199 15 H 0.240692 16 H 0.285692 17 H 0.298237 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.273956 2 C 0.575570 3 C -0.043645 6 C 0.913694 7 O -0.683720 9 C -0.193766 13 C -0.294177 Electronic spatial extent (au): = 942.6723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7976 Y= -4.0984 Z= 1.4315 Tot= 4.6987 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9703 YY= -50.3290 ZZ= -43.8099 XY= 0.0635 XZ= 1.7746 YZ= -0.1903 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0661 YY= -5.2926 ZZ= 1.2265 XY= 0.0635 XZ= 1.7746 YZ= -0.1903 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.2415 YYY= -54.9640 ZZZ= 11.2255 XYY= -2.7006 XXY= -23.7885 XXZ= 7.7904 XZZ= -7.8827 YZZ= -12.4572 YYZ= 2.4948 XYZ= 1.2910 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -745.3161 YYYY= -298.0109 ZZZZ= -149.6143 XXXY= 1.8905 XXXZ= 2.9639 YYYX= 7.9022 YYYZ= -6.4637 ZZZX= 16.6222 ZZZY= -4.9430 XXYY= -204.3312 XXZZ= -155.5321 YYZZ= -78.2475 XXYZ= 1.0586 YYXZ= 8.0610 ZZXY= 1.5863 N-N= 3.143384854761D+02 E-N=-1.439173655024D+03 KE= 3.454038666450D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 93.723 4.675 91.033 2.853 2.901 77.719 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002637479 -0.000795912 -0.000489531 2 6 0.001489623 -0.000998102 -0.001177258 3 6 0.003250947 -0.001403015 -0.003571821 4 1 0.000759969 -0.000800802 -0.000163974 5 1 0.003545666 -0.001559046 -0.003560259 6 6 -0.004952672 0.002164560 0.003778978 7 8 -0.004665889 0.002131013 0.002919162 8 1 0.003656050 0.001599734 -0.002688561 9 6 -0.002355894 0.000456048 0.001611808 10 1 -0.000333473 0.000608490 0.001103716 11 1 0.001096435 0.000981419 0.001044188 12 1 -0.004571220 -0.002823209 -0.000600348 13 6 0.000715726 -0.000562303 -0.000078912 14 1 -0.000460969 -0.000062160 -0.000353277 15 1 0.000941268 -0.000523631 0.000576687 16 1 0.000967853 -0.000361913 0.000716387 17 1 -0.001720899 0.001948829 0.000933015 ------------------------------------------------------------------- Cartesian Forces: Max 0.004952672 RMS 0.002088950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 40 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 0.79933 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.324544 1.553826 -0.460668 2 6 0 1.300393 0.199301 -0.371371 3 6 0 0.375279 -0.536998 -0.992619 4 1 0 -0.327549 -0.079988 -1.674419 5 1 0 0.282581 -1.592921 -0.789317 6 6 0 -1.302447 0.501917 0.572149 7 8 0 -1.164932 1.673349 0.268023 8 1 0 0.405117 1.869321 -0.320091 9 6 0 -2.397761 -0.336183 0.002197 10 1 0 -2.621225 -0.041471 -1.020802 11 1 0 -2.203607 -1.403977 0.065660 12 1 0 -3.256745 -0.096266 0.631184 13 6 0 2.364774 -0.349640 0.513405 14 1 0 2.287588 0.077624 1.514972 15 1 0 2.303734 -1.432756 0.566210 16 1 0 3.337383 -0.064034 0.111194 17 1 0 -0.707127 0.058898 1.384294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.357680 0.000000 3 C 2.357037 1.335635 0.000000 4 H 2.621441 2.103837 1.080591 0.000000 5 H 3.331022 2.103016 1.079304 1.855971 0.000000 6 C 3.012359 2.785065 2.518454 2.517163 2.958758 7 O 2.596684 2.942698 2.974408 2.747451 3.725826 8 H 0.982163 1.895551 2.498711 2.484112 3.496041 9 C 4.200230 3.755348 2.952920 2.676277 3.064329 10 H 4.292763 3.982313 3.037330 2.385298 3.300404 11 H 4.633948 3.878081 2.919291 2.881045 2.635871 12 H 4.990305 4.675466 4.002821 3.727769 4.096904 13 C 2.377831 1.488984 2.502260 3.479640 2.752882 14 H 2.647599 2.132522 3.212896 4.127469 3.481453 15 H 3.306503 2.132924 2.636526 3.711341 2.438886 16 H 2.644999 2.109868 3.196273 4.076812 3.532737 17 H 3.125120 2.670619 2.678882 3.085303 2.903895 6 7 8 9 10 6 C 0.000000 7 O 1.218054 0.000000 8 H 2.362555 1.687999 0.000000 9 C 1.492303 2.372499 3.581096 0.000000 10 H 2.138209 2.592772 3.647035 1.087805 0.000000 11 H 2.168192 3.254188 4.203419 1.087156 1.791990 12 H 2.044648 2.763893 4.263530 1.091347 1.770861 13 C 3.765251 4.075724 3.075509 4.789912 5.225796 14 H 3.735946 4.002639 3.181404 4.940872 5.526371 15 H 4.092376 4.665668 3.910753 4.860519 5.358125 16 H 4.696893 4.828451 3.538651 5.742632 6.065223 17 H 1.100114 2.015466 2.723903 2.219127 3.075440 11 12 13 14 15 11 H 0.000000 12 H 1.771730 0.000000 13 C 4.709800 5.628458 0.000000 14 H 4.946361 5.617022 1.091626 0.000000 15 H 4.535141 5.719209 1.086119 1.783720 0.000000 16 H 5.700886 6.614677 1.090556 1.758616 1.774506 17 H 2.473510 2.663043 3.218994 2.997623 3.458262 16 17 16 H 0.000000 17 H 4.241928 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2568363 1.6443089 1.4044383 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 313.4068123987 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.324544 1.553826 -0.460668 2 C 2 1.9255 1.100 1.300393 0.199301 -0.371371 3 C 3 1.9255 1.100 0.375279 -0.536998 -0.992619 4 H 4 1.4430 1.100 -0.327549 -0.079988 -1.674419 5 H 5 1.4430 1.100 0.282581 -1.592921 -0.789317 6 C 6 1.9255 1.100 -1.302447 0.501917 0.572149 7 O 7 1.7500 1.100 -1.164932 1.673349 0.268023 8 H 8 1.4430 1.100 0.405117 1.869321 -0.320091 9 C 9 1.9255 1.100 -2.397761 -0.336183 0.002197 10 H 10 1.4430 1.100 -2.621225 -0.041471 -1.020802 11 H 11 1.4430 1.100 -2.203607 -1.403977 0.065660 12 H 12 1.4430 1.100 -3.256745 -0.096266 0.631184 13 C 13 1.9255 1.100 2.364774 -0.349640 0.513405 14 H 14 1.4430 1.100 2.287588 0.077624 1.514972 15 H 15 1.4430 1.100 2.303734 -1.432756 0.566210 16 H 16 1.4430 1.100 3.337383 -0.064034 0.111194 17 H 17 1.4430 1.100 -0.707127 0.058898 1.384294 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.77D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.003083 0.000954 0.002030 Rot= 1.000000 -0.000407 -0.000365 0.000209 Ang= -0.07 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5290752. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 1327. Iteration 1 A*A^-1 deviation from orthogonality is 1.34D-15 for 1073 217. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1321 1013. Error on total polarization charges = 0.01183 SCF Done: E(RM062X) = -346.952940295 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10197614D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63741 -19.63372 -10.64558 -10.60507 -10.54270 Alpha occ. eigenvalues -- -10.53360 -10.52377 -1.19214 -1.16793 -0.88363 Alpha occ. eigenvalues -- -0.85337 -0.79260 -0.67939 -0.66695 -0.58824 Alpha occ. eigenvalues -- -0.56005 -0.55121 -0.52988 -0.52387 -0.50474 Alpha occ. eigenvalues -- -0.47438 -0.46550 -0.45547 -0.44000 -0.43184 Alpha occ. eigenvalues -- -0.39474 -0.34875 -0.29809 Alpha virt. eigenvalues -- 0.00299 0.01588 0.02886 0.03278 0.03832 Alpha virt. eigenvalues -- 0.05655 0.06298 0.06322 0.07276 0.08154 Alpha virt. eigenvalues -- 0.08323 0.09907 0.10449 0.10810 0.12425 Alpha virt. eigenvalues -- 0.12766 0.13755 0.14609 0.14678 0.15315 Alpha virt. eigenvalues -- 0.16778 0.17229 0.18227 0.19473 0.19862 Alpha virt. eigenvalues -- 0.20272 0.21520 0.21740 0.22502 0.24438 Alpha virt. eigenvalues -- 0.25071 0.25559 0.25609 0.26020 0.26483 Alpha virt. eigenvalues -- 0.26704 0.27831 0.28160 0.28556 0.29213 Alpha virt. eigenvalues -- 0.29498 0.30111 0.30260 0.30602 0.31299 Alpha virt. eigenvalues -- 0.31716 0.32119 0.32509 0.32790 0.33897 Alpha virt. eigenvalues -- 0.34156 0.34760 0.36038 0.36680 0.37304 Alpha virt. eigenvalues -- 0.37783 0.38082 0.38457 0.39176 0.40231 Alpha virt. eigenvalues -- 0.40674 0.41553 0.41723 0.41840 0.42510 Alpha virt. eigenvalues -- 0.43394 0.43893 0.44236 0.44817 0.45277 Alpha virt. eigenvalues -- 0.46571 0.47920 0.48257 0.49137 0.49474 Alpha virt. eigenvalues -- 0.50540 0.51160 0.51595 0.52093 0.53100 Alpha virt. eigenvalues -- 0.53540 0.54201 0.55101 0.55363 0.56193 Alpha virt. eigenvalues -- 0.56981 0.57824 0.58422 0.59331 0.60688 Alpha virt. eigenvalues -- 0.61222 0.61539 0.61954 0.63435 0.64456 Alpha virt. eigenvalues -- 0.66678 0.67519 0.67713 0.69367 0.69787 Alpha virt. eigenvalues -- 0.69950 0.71230 0.71725 0.72590 0.73276 Alpha virt. eigenvalues -- 0.73739 0.73970 0.75730 0.76294 0.77028 Alpha virt. eigenvalues -- 0.77212 0.78043 0.79023 0.79405 0.80618 Alpha virt. eigenvalues -- 0.80739 0.82424 0.83632 0.84096 0.86076 Alpha virt. eigenvalues -- 0.87050 0.87991 0.89144 0.89421 0.91565 Alpha virt. eigenvalues -- 0.92905 0.94181 0.95052 0.97484 0.98399 Alpha virt. eigenvalues -- 1.00667 1.01709 1.03886 1.04161 1.04747 Alpha virt. eigenvalues -- 1.07233 1.08438 1.09331 1.11456 1.12342 Alpha virt. eigenvalues -- 1.12771 1.13137 1.16237 1.18576 1.20568 Alpha virt. eigenvalues -- 1.22243 1.23593 1.23791 1.25020 1.26274 Alpha virt. eigenvalues -- 1.27875 1.28315 1.29730 1.30406 1.31712 Alpha virt. eigenvalues -- 1.33089 1.33730 1.36315 1.37492 1.38234 Alpha virt. eigenvalues -- 1.39237 1.40269 1.41539 1.42205 1.44044 Alpha virt. eigenvalues -- 1.46700 1.48545 1.50711 1.50984 1.52809 Alpha virt. eigenvalues -- 1.54317 1.55329 1.57095 1.59417 1.60799 Alpha virt. eigenvalues -- 1.61538 1.64444 1.65261 1.67259 1.67872 Alpha virt. eigenvalues -- 1.68421 1.68467 1.69542 1.72260 1.73128 Alpha virt. eigenvalues -- 1.75481 1.80239 1.82060 1.86607 1.89536 Alpha virt. eigenvalues -- 1.90268 1.91553 1.92087 1.94340 1.98724 Alpha virt. eigenvalues -- 2.02049 2.02833 2.05300 2.08147 2.10715 Alpha virt. eigenvalues -- 2.12468 2.15369 2.18120 2.20889 2.24128 Alpha virt. eigenvalues -- 2.25943 2.29186 2.30582 2.33794 2.34385 Alpha virt. eigenvalues -- 2.36166 2.37203 2.45988 2.48757 2.50691 Alpha virt. eigenvalues -- 2.53324 2.61288 2.62449 2.65552 2.73760 Alpha virt. eigenvalues -- 2.77602 2.77764 2.78566 2.81419 2.83214 Alpha virt. eigenvalues -- 2.83940 2.84766 2.85760 2.86605 2.87800 Alpha virt. eigenvalues -- 2.90485 2.90665 2.92502 2.93428 2.94427 Alpha virt. eigenvalues -- 2.96583 2.97251 2.99427 2.99794 3.01399 Alpha virt. eigenvalues -- 3.04554 3.05151 3.07551 3.07934 3.08810 Alpha virt. eigenvalues -- 3.10828 3.11678 3.12842 3.14463 3.16792 Alpha virt. eigenvalues -- 3.17683 3.20623 3.24223 3.25407 3.26047 Alpha virt. eigenvalues -- 3.27817 3.29387 3.31300 3.31595 3.34340 Alpha virt. eigenvalues -- 3.35600 3.36345 3.37587 3.39569 3.40814 Alpha virt. eigenvalues -- 3.41911 3.43722 3.44661 3.46711 3.48894 Alpha virt. eigenvalues -- 3.49797 3.50907 3.53506 3.54291 3.55100 Alpha virt. eigenvalues -- 3.55761 3.56693 3.58410 3.59423 3.61907 Alpha virt. eigenvalues -- 3.62992 3.66216 3.66567 3.68882 3.69656 Alpha virt. eigenvalues -- 3.71012 3.72452 3.72936 3.75954 3.78485 Alpha virt. eigenvalues -- 3.80360 3.81920 3.83431 3.88144 3.89677 Alpha virt. eigenvalues -- 3.92473 3.93344 3.94614 3.94724 3.96661 Alpha virt. eigenvalues -- 3.98849 4.01833 4.02931 4.04564 4.05109 Alpha virt. eigenvalues -- 4.07338 4.08304 4.10266 4.10795 4.12113 Alpha virt. eigenvalues -- 4.12386 4.13174 4.14776 4.17603 4.19019 Alpha virt. eigenvalues -- 4.21912 4.23207 4.24813 4.25874 4.28631 Alpha virt. eigenvalues -- 4.30191 4.30845 4.31750 4.35396 4.37295 Alpha virt. eigenvalues -- 4.40885 4.41591 4.42822 4.46190 4.48739 Alpha virt. eigenvalues -- 4.49409 4.50218 4.55095 4.60317 4.63214 Alpha virt. eigenvalues -- 4.65012 4.68882 4.70301 4.71424 4.73744 Alpha virt. eigenvalues -- 4.76900 4.77494 4.78788 4.83935 4.85860 Alpha virt. eigenvalues -- 4.91811 4.92591 4.98062 4.99183 5.01235 Alpha virt. eigenvalues -- 5.02565 5.04945 5.09293 5.11804 5.12926 Alpha virt. eigenvalues -- 5.18796 5.20728 5.24043 5.27018 5.27598 Alpha virt. eigenvalues -- 5.28094 5.33598 5.34582 5.36278 5.39560 Alpha virt. eigenvalues -- 5.41014 5.42784 5.43233 5.47836 5.49458 Alpha virt. eigenvalues -- 5.51254 5.55185 5.59300 5.61189 5.64024 Alpha virt. eigenvalues -- 5.65622 5.67427 5.71615 5.73520 5.77710 Alpha virt. eigenvalues -- 5.84222 5.89909 6.16581 6.25092 6.32146 Alpha virt. eigenvalues -- 6.40341 6.48467 6.65125 6.69456 6.72705 Alpha virt. eigenvalues -- 6.76116 6.86658 6.88341 6.97459 7.01608 Alpha virt. eigenvalues -- 7.11659 7.24337 7.27175 7.51635 7.63599 Alpha virt. eigenvalues -- 23.24623 23.72099 23.75854 23.89067 23.94812 Alpha virt. eigenvalues -- 44.50609 44.62249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.851137 -0.424327 0.123883 0.000653 -0.002552 -0.000179 2 C -0.424327 7.007021 -1.100046 -0.049090 -0.087281 -0.004657 3 C 0.123883 -1.100046 7.530892 0.224977 0.498777 -0.051566 4 H 0.000653 -0.049090 0.224977 0.289392 0.011233 0.018177 5 H -0.002552 -0.087281 0.498777 0.011233 0.448021 -0.007791 6 C -0.000179 -0.004657 -0.051566 0.018177 -0.007791 5.242411 7 O -0.009727 0.030201 0.000135 0.002194 0.001096 -0.003174 8 H 0.105114 0.100419 -0.141050 -0.000477 0.004020 0.024083 9 C -0.006718 0.008845 -0.072187 -0.004405 0.003650 -0.129749 10 H 0.001479 -0.009424 0.010619 -0.004236 0.000200 -0.058122 11 H 0.000746 0.009510 -0.018731 -0.003784 -0.002028 -0.045595 12 H -0.000287 0.001878 -0.004524 -0.000124 -0.001767 0.014529 13 C 0.031739 0.056053 -0.216721 0.019429 -0.024518 0.022902 14 H 0.011118 -0.058090 0.025888 0.000325 -0.001114 -0.019413 15 H 0.006211 -0.029596 -0.042840 -0.000025 -0.008752 0.001586 16 H -0.008063 -0.065005 0.009274 0.003112 -0.000529 0.003962 17 H -0.011517 0.050614 -0.073701 0.001244 -0.007615 0.376650 7 8 9 10 11 12 1 O -0.009727 0.105114 -0.006718 0.001479 0.000746 -0.000287 2 C 0.030201 0.100419 0.008845 -0.009424 0.009510 0.001878 3 C 0.000135 -0.141050 -0.072187 0.010619 -0.018731 -0.004524 4 H 0.002194 -0.000477 -0.004405 -0.004236 -0.003784 -0.000124 5 H 0.001096 0.004020 0.003650 0.000200 -0.002028 -0.001767 6 C -0.003174 0.024083 -0.129749 -0.058122 -0.045595 0.014529 7 O 8.811342 -0.062448 -0.022704 -0.004685 -0.000556 -0.007450 8 H -0.062448 0.577105 0.009363 0.000160 -0.001039 0.000546 9 C -0.022704 0.009363 6.151767 0.420700 0.416999 0.325836 10 H -0.004685 0.000160 0.420700 0.351737 0.016332 0.014250 11 H -0.000556 -0.001039 0.416999 0.016332 0.361120 0.015684 12 H -0.007450 0.000546 0.325836 0.014250 0.015684 0.306017 13 C -0.000826 -0.025914 0.005415 -0.000212 -0.001116 0.000345 14 H 0.004417 -0.012754 -0.002991 0.000055 0.000044 0.000041 15 H -0.001158 -0.000672 0.000368 0.000054 0.000214 -0.000035 16 H 0.000182 0.007707 0.000497 0.000017 -0.000114 0.000001 17 H -0.055192 0.016686 -0.060741 -0.008565 -0.012307 0.008731 13 14 15 16 17 1 O 0.031739 0.011118 0.006211 -0.008063 -0.011517 2 C 0.056053 -0.058090 -0.029596 -0.065005 0.050614 3 C -0.216721 0.025888 -0.042840 0.009274 -0.073701 4 H 0.019429 0.000325 -0.000025 0.003112 0.001244 5 H -0.024518 -0.001114 -0.008752 -0.000529 -0.007615 6 C 0.022902 -0.019413 0.001586 0.003962 0.376650 7 O -0.000826 0.004417 -0.001158 0.000182 -0.055192 8 H -0.025914 -0.012754 -0.000672 0.007707 0.016686 9 C 0.005415 -0.002991 0.000368 0.000497 -0.060741 10 H -0.000212 0.000055 0.000054 0.000017 -0.008565 11 H -0.001116 0.000044 0.000214 -0.000114 -0.012307 12 H 0.000345 0.000041 -0.000035 0.000001 0.008731 13 C 5.994553 0.399551 0.436034 0.395626 -0.011640 14 H 0.399551 0.375625 0.012137 0.006091 0.000527 15 H 0.436034 0.012137 0.361265 0.025678 -0.000867 16 H 0.395626 0.006091 0.025678 0.336891 -0.001073 17 H -0.011640 0.000527 -0.000867 -0.001073 0.502397 Mulliken charges: 1 1 O -0.668710 2 C 0.562974 3 C -0.703078 4 H 0.491407 5 H 0.176949 6 C 0.615946 7 O -0.681645 8 H 0.399151 9 C -1.043945 10 H 0.269644 11 H 0.264621 12 H 0.326328 13 C -1.080698 14 H 0.258544 15 H 0.240398 16 H 0.285745 17 H 0.286369 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.269559 2 C 0.562974 3 C -0.034723 6 C 0.902316 7 O -0.681645 9 C -0.183352 13 C -0.296011 Electronic spatial extent (au): = 949.4436 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8606 Y= -4.0494 Z= 1.4454 Tot= 4.6849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9946 YY= -50.2646 ZZ= -43.8507 XY= 0.0916 XZ= 1.7689 YZ= -0.2459 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0420 YY= -5.2280 ZZ= 1.1859 XY= 0.0916 XZ= 1.7689 YZ= -0.2459 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.7030 YYY= -54.8350 ZZZ= 11.2619 XYY= -2.5198 XXY= -23.9022 XXZ= 7.9252 XZZ= -7.9865 YZZ= -12.4199 YYZ= 2.3177 XYZ= 1.3018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -750.9241 YYYY= -298.7007 ZZZZ= -151.6358 XXXY= 2.9861 XXXZ= 4.1071 YYYX= 9.1631 YYYZ= -7.3460 ZZZX= 18.1030 ZZZY= -5.6129 XXYY= -205.8869 XXZZ= -156.9775 YYZZ= -78.6572 XXYZ= 0.8084 YYXZ= 8.5894 ZZXY= 1.9213 N-N= 3.134068123987D+02 E-N=-1.437306804946D+03 KE= 3.453993907818D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 92.485 5.035 91.006 3.456 2.849 77.682 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002455783 -0.000735235 -0.000374801 2 6 0.001378265 -0.000869325 -0.001018040 3 6 0.002639742 -0.001078609 -0.002695561 4 1 0.000844232 -0.000719104 -0.000443291 5 1 0.003517218 -0.001390506 -0.003532060 6 6 -0.004225581 0.001955757 0.003105662 7 8 -0.004143239 0.001970435 0.002694075 8 1 0.003097452 0.001352806 -0.002708863 9 6 -0.002240787 0.000440055 0.001540252 10 1 -0.000464783 0.000564178 0.001114725 11 1 0.000976920 0.001007541 0.001028456 12 1 -0.004300205 -0.002746583 -0.000567093 13 6 0.000761548 -0.000576354 -0.000120722 14 1 -0.000438578 -0.000116124 -0.000416151 15 1 0.000964202 -0.000546184 0.000498894 16 1 0.001058597 -0.000397901 0.000746463 17 1 -0.001880784 0.001885151 0.001148055 ------------------------------------------------------------------- Cartesian Forces: Max 0.004300205 RMS 0.001900355 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 40 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 0.89928 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.333166 1.551706 -0.461803 2 6 0 1.305422 0.195371 -0.375269 3 6 0 0.385317 -0.540819 -1.002178 4 1 0 -0.323979 -0.082713 -1.676562 5 1 0 0.296777 -1.598171 -0.803561 6 6 0 -1.318849 0.510524 0.583865 7 8 0 -1.180496 1.680113 0.278484 8 1 0 0.417526 1.874139 -0.331281 9 6 0 -2.406058 -0.334401 0.007884 10 1 0 -2.623419 -0.039283 -1.016321 11 1 0 -2.199850 -1.400134 0.069763 12 1 0 -3.274002 -0.107062 0.629340 13 6 0 2.367977 -0.351988 0.512806 14 1 0 2.285889 0.077042 1.513280 15 1 0 2.307684 -1.435019 0.568054 16 1 0 3.341850 -0.065714 0.114270 17 1 0 -0.714957 0.066411 1.389230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.359376 0.000000 3 C 2.359890 1.334759 0.000000 4 H 2.625470 2.103720 1.080627 0.000000 5 H 3.333560 2.101806 1.079482 1.855824 0.000000 6 C 3.034908 2.811771 2.554414 2.539926 2.996964 7 O 2.623549 2.968440 3.004064 2.768281 3.755037 8 H 0.979488 1.899621 2.506624 2.487746 3.506361 9 C 4.214238 3.768626 2.975668 2.689936 3.092066 10 H 4.300384 3.987706 3.050283 2.392744 3.317068 11 H 4.634450 3.876934 2.927553 2.881690 2.652368 12 H 5.016782 4.698066 4.029963 3.744383 4.126387 13 C 2.375869 1.489062 2.502354 3.480298 2.752392 14 H 2.642588 2.131182 3.212702 4.124563 3.482909 15 H 3.306179 2.133673 2.638318 3.713851 2.439609 16 H 2.642484 2.110653 3.195821 4.079911 3.530341 17 H 3.134842 2.685519 2.701511 3.094217 2.933047 6 7 8 9 10 6 C 0.000000 7 O 1.216691 0.000000 8 H 2.389966 1.721375 0.000000 9 C 1.492540 2.373498 3.600737 0.000000 10 H 2.136536 2.591306 3.657569 1.087813 0.000000 11 H 2.165890 3.251241 4.210981 1.087261 1.791900 12 H 2.050879 2.774862 4.298294 1.091429 1.770890 13 C 3.787039 4.095852 3.077725 4.800694 5.229728 14 H 3.747779 4.013774 3.181626 4.944681 5.523922 15 H 4.115475 4.685649 3.915614 4.872834 5.364150 16 H 4.719606 4.850412 3.537403 5.755168 6.071521 17 H 1.100243 2.013583 2.740540 2.220043 3.072470 11 12 13 14 15 11 H 0.000000 12 H 1.771712 0.000000 13 C 4.707435 5.648495 0.000000 14 H 4.938385 5.632728 1.091674 0.000000 15 H 4.535127 5.737808 1.086114 1.783328 0.000000 16 H 5.700272 6.636001 1.090510 1.758597 1.774941 17 H 2.469141 2.675114 3.232284 3.003427 3.473468 16 17 16 H 0.000000 17 H 4.254488 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2298472 1.6275692 1.3922824 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 312.5034000464 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.333166 1.551706 -0.461803 2 C 2 1.9255 1.100 1.305422 0.195371 -0.375269 3 C 3 1.9255 1.100 0.385317 -0.540819 -1.002178 4 H 4 1.4430 1.100 -0.323979 -0.082713 -1.676562 5 H 5 1.4430 1.100 0.296777 -1.598171 -0.803561 6 C 6 1.9255 1.100 -1.318849 0.510524 0.583865 7 O 7 1.7500 1.100 -1.180496 1.680113 0.278484 8 H 8 1.4430 1.100 0.417526 1.874139 -0.331281 9 C 9 1.9255 1.100 -2.406058 -0.334401 0.007884 10 H 10 1.4430 1.100 -2.623419 -0.039283 -1.016321 11 H 11 1.4430 1.100 -2.199850 -1.400134 0.069763 12 H 12 1.4430 1.100 -3.274002 -0.107062 0.629340 13 C 13 1.9255 1.100 2.367977 -0.351988 0.512806 14 H 14 1.4430 1.100 2.285889 0.077042 1.513280 15 H 15 1.4430 1.100 2.307684 -1.435019 0.568054 16 H 16 1.4430 1.100 3.341850 -0.065714 0.114270 17 H 17 1.4430 1.100 -0.714957 0.066411 1.389230 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.82D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002987 0.001119 0.002301 Rot= 1.000000 -0.000397 -0.000364 0.000244 Ang= -0.07 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5362707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1326. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1309 1004. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1326. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1302 838. Error on total polarization charges = 0.01185 SCF Done: E(RM062X) = -346.954227051 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10304221D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 1.10D-01 5.85D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 5.15D-03 1.16D-02. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 1.29D-04 1.69D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 1.43D-06 1.58D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 1.14D-08 1.44D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 5.49D-11 6.82D-07. 39 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 2.36D-13 5.37D-08. 3 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 1.00D-15 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 330 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63813 -19.63446 -10.64532 -10.60458 -10.54273 Alpha occ. eigenvalues -- -10.53342 -10.52334 -1.19179 -1.16879 -0.88326 Alpha occ. eigenvalues -- -0.85333 -0.79223 -0.67899 -0.66724 -0.58703 Alpha occ. eigenvalues -- -0.56076 -0.55040 -0.52959 -0.52413 -0.50520 Alpha occ. eigenvalues -- -0.47404 -0.46553 -0.45526 -0.43973 -0.43280 Alpha occ. eigenvalues -- -0.39533 -0.34860 -0.29835 Alpha virt. eigenvalues -- 0.00315 0.01586 0.02879 0.03278 0.03823 Alpha virt. eigenvalues -- 0.05634 0.06289 0.06308 0.07273 0.08148 Alpha virt. eigenvalues -- 0.08303 0.09888 0.10440 0.10801 0.12412 Alpha virt. eigenvalues -- 0.12741 0.13728 0.14595 0.14671 0.15289 Alpha virt. eigenvalues -- 0.16772 0.17196 0.18195 0.19427 0.19821 Alpha virt. eigenvalues -- 0.20191 0.21492 0.21717 0.22451 0.24397 Alpha virt. eigenvalues -- 0.25048 0.25540 0.25593 0.26003 0.26470 Alpha virt. eigenvalues -- 0.26669 0.27754 0.28163 0.28538 0.29141 Alpha virt. eigenvalues -- 0.29464 0.30100 0.30248 0.30582 0.31268 Alpha virt. eigenvalues -- 0.31702 0.32070 0.32462 0.32780 0.33863 Alpha virt. eigenvalues -- 0.34082 0.34712 0.35974 0.36662 0.37293 Alpha virt. eigenvalues -- 0.37741 0.38012 0.38333 0.39122 0.40214 Alpha virt. eigenvalues -- 0.40660 0.41531 0.41681 0.41780 0.42445 Alpha virt. eigenvalues -- 0.43331 0.43900 0.44244 0.44748 0.45205 Alpha virt. eigenvalues -- 0.46494 0.47871 0.48198 0.49050 0.49403 Alpha virt. eigenvalues -- 0.50507 0.51084 0.51526 0.52067 0.52908 Alpha virt. eigenvalues -- 0.53443 0.54123 0.54951 0.55316 0.56059 Alpha virt. eigenvalues -- 0.56881 0.57783 0.58348 0.59276 0.60611 Alpha virt. eigenvalues -- 0.61194 0.61431 0.61850 0.63348 0.64426 Alpha virt. eigenvalues -- 0.66665 0.67499 0.67751 0.69323 0.69644 Alpha virt. eigenvalues -- 0.69857 0.71212 0.71725 0.72493 0.73204 Alpha virt. eigenvalues -- 0.73712 0.73927 0.75730 0.76209 0.76991 Alpha virt. eigenvalues -- 0.77229 0.78006 0.78994 0.79335 0.80534 Alpha virt. eigenvalues -- 0.80727 0.82296 0.83439 0.84170 0.86028 Alpha virt. eigenvalues -- 0.86998 0.87825 0.88914 0.89404 0.91434 Alpha virt. eigenvalues -- 0.92779 0.94248 0.94981 0.97495 0.98356 Alpha virt. eigenvalues -- 1.00614 1.01499 1.03976 1.04214 1.04707 Alpha virt. eigenvalues -- 1.06978 1.08379 1.09386 1.11365 1.12050 Alpha virt. eigenvalues -- 1.12611 1.12862 1.16066 1.18427 1.20719 Alpha virt. eigenvalues -- 1.22121 1.23475 1.23755 1.24841 1.25999 Alpha virt. eigenvalues -- 1.27843 1.28151 1.29378 1.30203 1.31734 Alpha virt. eigenvalues -- 1.32826 1.33442 1.36141 1.37402 1.38023 Alpha virt. eigenvalues -- 1.39093 1.40122 1.41279 1.42027 1.43951 Alpha virt. eigenvalues -- 1.46632 1.48356 1.50350 1.50787 1.52523 Alpha virt. eigenvalues -- 1.54495 1.55129 1.57082 1.59175 1.60703 Alpha virt. eigenvalues -- 1.61528 1.64158 1.65175 1.67030 1.67817 Alpha virt. eigenvalues -- 1.68308 1.68515 1.69380 1.72128 1.72999 Alpha virt. eigenvalues -- 1.75296 1.80042 1.82152 1.86650 1.89457 Alpha virt. eigenvalues -- 1.90038 1.91523 1.91928 1.94663 1.98837 Alpha virt. eigenvalues -- 2.01896 2.02696 2.04902 2.08267 2.10228 Alpha virt. eigenvalues -- 2.12283 2.15095 2.17348 2.20258 2.23530 Alpha virt. eigenvalues -- 2.26141 2.28924 2.30281 2.33664 2.34025 Alpha virt. eigenvalues -- 2.36327 2.36905 2.45574 2.48619 2.50365 Alpha virt. eigenvalues -- 2.53043 2.61242 2.62398 2.65411 2.73727 Alpha virt. eigenvalues -- 2.77465 2.77611 2.78654 2.81193 2.82933 Alpha virt. eigenvalues -- 2.83856 2.84213 2.85588 2.86491 2.87782 Alpha virt. eigenvalues -- 2.90284 2.90784 2.92488 2.93148 2.94310 Alpha virt. eigenvalues -- 2.96416 2.97085 2.99259 2.99536 3.01346 Alpha virt. eigenvalues -- 3.04335 3.04970 3.07380 3.07694 3.08762 Alpha virt. eigenvalues -- 3.10667 3.11647 3.12704 3.14459 3.16634 Alpha virt. eigenvalues -- 3.17774 3.20296 3.23785 3.24804 3.25793 Alpha virt. eigenvalues -- 3.27524 3.29013 3.30594 3.30873 3.34024 Alpha virt. eigenvalues -- 3.35489 3.36383 3.37429 3.39617 3.40840 Alpha virt. eigenvalues -- 3.41815 3.43577 3.44459 3.46526 3.48689 Alpha virt. eigenvalues -- 3.49671 3.50512 3.53233 3.54359 3.54572 Alpha virt. eigenvalues -- 3.55664 3.56655 3.58018 3.59119 3.61538 Alpha virt. eigenvalues -- 3.62732 3.65782 3.66305 3.68400 3.69348 Alpha virt. eigenvalues -- 3.70615 3.72368 3.72495 3.75181 3.78018 Alpha virt. eigenvalues -- 3.79539 3.81599 3.82857 3.87991 3.89262 Alpha virt. eigenvalues -- 3.92306 3.93105 3.94245 3.94591 3.96447 Alpha virt. eigenvalues -- 3.98838 4.01655 4.02735 4.04530 4.05119 Alpha virt. eigenvalues -- 4.07073 4.08120 4.10197 4.10624 4.12111 Alpha virt. eigenvalues -- 4.12372 4.12952 4.14769 4.17684 4.18781 Alpha virt. eigenvalues -- 4.21743 4.23195 4.24594 4.25819 4.27761 Alpha virt. eigenvalues -- 4.29944 4.30685 4.31599 4.35062 4.36799 Alpha virt. eigenvalues -- 4.40556 4.41195 4.42562 4.46033 4.48061 Alpha virt. eigenvalues -- 4.49017 4.50174 4.55005 4.60277 4.62398 Alpha virt. eigenvalues -- 4.64753 4.68844 4.70243 4.71251 4.73350 Alpha virt. eigenvalues -- 4.76623 4.77077 4.78499 4.83424 4.85673 Alpha virt. eigenvalues -- 4.91730 4.92492 4.98356 4.98912 5.01096 Alpha virt. eigenvalues -- 5.02663 5.04449 5.09456 5.11759 5.13006 Alpha virt. eigenvalues -- 5.18500 5.20615 5.23910 5.26630 5.27520 Alpha virt. eigenvalues -- 5.27630 5.33204 5.34583 5.36173 5.39445 Alpha virt. eigenvalues -- 5.40750 5.42475 5.42752 5.46791 5.49030 Alpha virt. eigenvalues -- 5.50248 5.55036 5.59034 5.61040 5.64013 Alpha virt. eigenvalues -- 5.65486 5.67201 5.71206 5.72998 5.77116 Alpha virt. eigenvalues -- 5.84095 5.89010 6.16971 6.24920 6.31951 Alpha virt. eigenvalues -- 6.40484 6.48872 6.64754 6.68483 6.72633 Alpha virt. eigenvalues -- 6.75717 6.85994 6.87359 6.96936 7.01123 Alpha virt. eigenvalues -- 7.11215 7.23969 7.26231 7.49710 7.62571 Alpha virt. eigenvalues -- 23.24008 23.71908 23.75701 23.88679 23.94319 Alpha virt. eigenvalues -- 44.49982 44.61565 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.848621 -0.425389 0.125131 0.001060 -0.002886 0.001058 2 C -0.425389 6.994241 -1.076530 -0.049962 -0.087933 -0.008366 3 C 0.125131 -1.076530 7.467811 0.231019 0.498644 -0.042291 4 H 0.001060 -0.049962 0.231019 0.292983 0.011434 0.018164 5 H -0.002886 -0.087933 0.498644 0.011434 0.450501 -0.008375 6 C 0.001058 -0.008366 -0.042291 0.018164 -0.008375 5.232364 7 O -0.004320 0.031236 -0.002109 0.002345 0.000705 0.003339 8 H 0.100239 0.100786 -0.140174 -0.001305 0.004359 0.022422 9 C -0.007341 0.008643 -0.072018 -0.004604 0.003753 -0.129021 10 H 0.001409 -0.008855 0.009281 -0.004098 0.000216 -0.054914 11 H 0.000665 0.009008 -0.019233 -0.003708 -0.002177 -0.046523 12 H -0.000265 0.001947 -0.003814 -0.000356 -0.001568 0.011630 13 C 0.030999 0.055631 -0.207813 0.018767 -0.023928 0.022239 14 H 0.011380 -0.059520 0.025905 0.000348 -0.001182 -0.018868 15 H 0.006055 -0.027571 -0.043144 -0.000021 -0.008835 0.001614 16 H -0.007736 -0.064674 0.008888 0.003078 -0.000506 0.003870 17 H -0.011030 0.051124 -0.070371 0.001209 -0.007426 0.375424 7 8 9 10 11 12 1 O -0.004320 0.100239 -0.007341 0.001409 0.000665 -0.000265 2 C 0.031236 0.100786 0.008643 -0.008855 0.009008 0.001947 3 C -0.002109 -0.140174 -0.072018 0.009281 -0.019233 -0.003814 4 H 0.002345 -0.001305 -0.004604 -0.004098 -0.003708 -0.000356 5 H 0.000705 0.004359 0.003753 0.000216 -0.002177 -0.001568 6 C 0.003339 0.022422 -0.129021 -0.054914 -0.046523 0.011630 7 O 8.798730 -0.064574 -0.022801 -0.005271 -0.000114 -0.006422 8 H -0.064574 0.583903 0.010459 0.000243 -0.000999 0.000403 9 C -0.022801 0.010459 6.135839 0.418676 0.418528 0.328079 10 H -0.005271 0.000243 0.418676 0.353977 0.015189 0.014510 11 H -0.000114 -0.000999 0.418528 0.015189 0.364623 0.015975 12 H -0.006422 0.000403 0.328079 0.014510 0.015975 0.304692 13 C -0.000331 -0.026763 0.005155 -0.000226 -0.001025 0.000312 14 H 0.004224 -0.012738 -0.002960 0.000052 0.000019 0.000046 15 H -0.001125 -0.000638 0.000333 0.000054 0.000198 -0.000033 16 H 0.000196 0.007625 0.000509 0.000017 -0.000110 0.000000 17 H -0.053646 0.015468 -0.058750 -0.007958 -0.012556 0.008226 13 14 15 16 17 1 O 0.030999 0.011380 0.006055 -0.007736 -0.011030 2 C 0.055631 -0.059520 -0.027571 -0.064674 0.051124 3 C -0.207813 0.025905 -0.043144 0.008888 -0.070371 4 H 0.018767 0.000348 -0.000021 0.003078 0.001209 5 H -0.023928 -0.001182 -0.008835 -0.000506 -0.007426 6 C 0.022239 -0.018868 0.001614 0.003870 0.375424 7 O -0.000331 0.004224 -0.001125 0.000196 -0.053646 8 H -0.026763 -0.012738 -0.000638 0.007625 0.015468 9 C 0.005155 -0.002960 0.000333 0.000509 -0.058750 10 H -0.000226 0.000052 0.000054 0.000017 -0.007958 11 H -0.001025 0.000019 0.000198 -0.000110 -0.012556 12 H 0.000312 0.000046 -0.000033 0.000000 0.008226 13 C 5.987501 0.401235 0.434390 0.395606 -0.011391 14 H 0.401235 0.375481 0.012063 0.006013 0.000574 15 H 0.434390 0.012063 0.361533 0.025619 -0.000867 16 H 0.395606 0.006013 0.025619 0.337215 -0.001076 17 H -0.011391 0.000574 -0.000867 -0.001076 0.506209 Mulliken charges: 1 1 O -0.667648 2 C 0.556184 3 C -0.689183 4 H 0.483646 5 H 0.175203 6 C 0.616234 7 O -0.680061 8 H 0.401284 9 C -1.032481 10 H 0.267698 11 H 0.262239 12 H 0.326638 13 C -1.080359 14 H 0.257930 15 H 0.240375 16 H 0.285467 17 H 0.276836 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.266364 2 C 0.556184 3 C -0.030335 6 C 0.893070 7 O -0.680061 9 C -0.175907 13 C -0.296587 APT charges: 1 1 O -0.793228 2 C 0.665558 3 C -0.865717 4 H 0.493319 5 H 0.391515 6 C 0.612051 7 O -0.628797 8 H 0.539601 9 C -1.886429 10 H 0.425768 11 H 0.283853 12 H 0.796143 13 C -1.832156 14 H 0.379514 15 H 0.370014 16 H 0.703589 17 H 0.345402 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.253627 2 C 0.665558 3 C 0.019117 6 C 0.957452 7 O -0.628797 9 C -0.380665 13 C -0.379038 Electronic spatial extent (au): = 956.2146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8958 Y= -4.0093 Z= 1.4427 Tot= 4.6637 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0167 YY= -50.2100 ZZ= -43.8752 XY= 0.1246 XZ= 1.7615 YZ= -0.3063 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0172 YY= -5.1760 ZZ= 1.1588 XY= 0.1246 XZ= 1.7615 YZ= -0.3063 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.0296 YYY= -54.7610 ZZZ= 11.2223 XYY= -2.2867 XXY= -24.0516 XXZ= 8.0349 XZZ= -8.0489 YZZ= -12.4017 YYZ= 2.0971 XYZ= 1.3233 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -756.4775 YYYY= -299.4532 ZZZZ= -153.4366 XXXY= 4.1040 XXXZ= 5.2550 YYYX= 10.4454 YYYZ= -8.2335 ZZZX= 19.5270 ZZZY= -6.2455 XXYY= -207.4745 XXZZ= -158.4251 YYZZ= -79.0198 XXYZ= 0.5435 YYXZ= 9.0940 ZZXY= 2.2556 N-N= 3.125034000464D+02 E-N=-1.435495175197D+03 KE= 3.453924013185D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.554 5.304 91.001 3.933 2.797 77.644 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002091785 -0.000588802 -0.000214308 2 6 0.001236909 -0.000759713 -0.000853423 3 6 0.002171190 -0.000839982 -0.002023008 4 1 0.000883413 -0.000617714 -0.000614031 5 1 0.003377804 -0.001194196 -0.003393150 6 6 -0.003629643 0.001807117 0.002571978 7 8 -0.003579727 0.001720577 0.002385560 8 1 0.002629916 0.001055133 -0.002694286 9 6 -0.002050643 0.000413576 0.001416679 10 1 -0.000587394 0.000506395 0.001066104 11 1 0.000847196 0.000989487 0.000972006 12 1 -0.003865517 -0.002569831 -0.000495941 13 6 0.000776361 -0.000563719 -0.000138264 14 1 -0.000380142 -0.000177522 -0.000426788 15 1 0.000955535 -0.000544319 0.000399969 16 1 0.001088308 -0.000416197 0.000743118 17 1 -0.001965350 0.001779710 0.001297784 ------------------------------------------------------------------- Cartesian Forces: Max 0.003865517 RMS 0.001707308 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 40 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 0.99924 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.341591 1.549611 -0.462358 2 6 0 1.310603 0.191794 -0.378804 3 6 0 0.394449 -0.544043 -1.010422 4 1 0 -0.319795 -0.085357 -1.679463 5 1 0 0.311818 -1.603252 -0.818627 6 6 0 -1.334514 0.518880 0.594832 7 8 0 -1.195586 1.687030 0.288649 8 1 0 0.428871 1.878249 -0.343614 9 6 0 -2.414475 -0.332489 0.013650 10 1 0 -2.626376 -0.037106 -1.011602 11 1 0 -2.196227 -1.395934 0.074046 12 1 0 -3.291021 -0.118186 0.627618 13 6 0 2.371540 -0.354510 0.512098 14 1 0 2.284328 0.076099 1.511447 15 1 0 2.311990 -1.437480 0.569634 16 1 0 3.346859 -0.067637 0.117622 17 1 0 -0.724055 0.074329 1.395295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360738 0.000000 3 C 2.362381 1.334068 0.000000 4 H 2.629575 2.103978 1.080811 0.000000 5 H 3.335852 2.100764 1.079600 1.855796 0.000000 6 C 3.056402 2.837533 2.587654 2.562649 3.035081 7 O 2.649559 2.993695 3.032076 2.789593 3.784744 8 H 0.977323 1.903371 2.512632 2.490129 3.515706 9 C 4.228110 3.782208 2.997254 2.704698 3.120929 10 H 4.308608 3.994075 3.063066 2.401809 3.335122 11 H 4.634665 3.876056 2.934858 2.883297 2.670231 12 H 5.042885 4.720585 4.055517 3.761899 4.156620 13 C 2.374033 1.489208 2.502574 3.481187 2.751843 14 H 2.637404 2.129454 3.211860 4.121823 3.484288 15 H 3.305964 2.134677 2.640412 3.716580 2.440377 16 H 2.640637 2.111890 3.196274 4.083402 3.527910 17 H 3.145509 2.702048 2.724134 3.105328 2.964585 6 7 8 9 10 6 C 0.000000 7 O 1.215576 0.000000 8 H 2.416215 1.753620 0.000000 9 C 1.492956 2.374820 3.619339 0.000000 10 H 2.135102 2.590455 3.667333 1.087794 0.000000 11 H 2.163395 3.248385 4.217328 1.087288 1.791668 12 H 2.057875 2.786495 4.332049 1.091428 1.770697 13 C 3.808476 4.116091 3.080814 4.811951 5.234651 14 H 3.759289 4.024939 3.183036 4.948645 5.522102 15 H 4.138232 4.705806 3.920997 4.885652 5.371110 16 H 4.742043 4.872567 3.537493 5.768355 6.079113 17 H 1.100466 2.011917 2.758110 2.220802 3.069918 11 12 13 14 15 11 H 0.000000 12 H 1.771343 0.000000 13 C 4.705417 5.668668 0.000000 14 H 4.930352 5.648311 1.091663 0.000000 15 H 4.535566 5.756530 1.086131 1.782890 0.000000 16 H 5.700182 6.657635 1.090483 1.758517 1.775313 17 H 2.464683 2.686206 3.247560 3.010625 3.490681 16 17 16 H 0.000000 17 H 4.269068 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2050938 1.6113184 1.3803274 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 311.6325459634 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.341591 1.549611 -0.462358 2 C 2 1.9255 1.100 1.310603 0.191794 -0.378804 3 C 3 1.9255 1.100 0.394449 -0.544043 -1.010422 4 H 4 1.4430 1.100 -0.319795 -0.085357 -1.679463 5 H 5 1.4430 1.100 0.311818 -1.603252 -0.818627 6 C 6 1.9255 1.100 -1.334514 0.518880 0.594832 7 O 7 1.7500 1.100 -1.195586 1.687030 0.288649 8 H 8 1.4430 1.100 0.428871 1.878249 -0.343614 9 C 9 1.9255 1.100 -2.414475 -0.332489 0.013650 10 H 10 1.4430 1.100 -2.626376 -0.037106 -1.011602 11 H 11 1.4430 1.100 -2.196227 -1.395934 0.074046 12 H 12 1.4430 1.100 -3.291021 -0.118186 0.627618 13 C 13 1.9255 1.100 2.371540 -0.354510 0.512098 14 H 14 1.4430 1.100 2.284328 0.076099 1.511447 15 H 15 1.4430 1.100 2.311990 -1.437480 0.569634 16 H 16 1.4430 1.100 3.346859 -0.067637 0.117622 17 H 17 1.4430 1.100 -0.724055 0.074329 1.395295 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.87D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002908 0.001276 0.002515 Rot= 1.000000 -0.000396 -0.000342 0.000257 Ang= -0.07 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5362707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1334. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1305 1124. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1334. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1330 1020. Error on total polarization charges = 0.01186 SCF Done: E(RM062X) = -346.955378878 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10219906D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63889 -19.63502 -10.64504 -10.60430 -10.54270 Alpha occ. eigenvalues -- -10.53331 -10.52303 -1.19142 -1.16958 -0.88297 Alpha occ. eigenvalues -- -0.85318 -0.79193 -0.67859 -0.66755 -0.58591 Alpha occ. eigenvalues -- -0.56137 -0.54968 -0.52929 -0.52430 -0.50557 Alpha occ. eigenvalues -- -0.47370 -0.46549 -0.45511 -0.43956 -0.43354 Alpha occ. eigenvalues -- -0.39612 -0.34836 -0.29855 Alpha virt. eigenvalues -- 0.00323 0.01583 0.02877 0.03279 0.03813 Alpha virt. eigenvalues -- 0.05617 0.06275 0.06301 0.07271 0.08139 Alpha virt. eigenvalues -- 0.08288 0.09870 0.10432 0.10790 0.12400 Alpha virt. eigenvalues -- 0.12717 0.13700 0.14585 0.14662 0.15260 Alpha virt. eigenvalues -- 0.16765 0.17165 0.18167 0.19381 0.19781 Alpha virt. eigenvalues -- 0.20106 0.21462 0.21696 0.22397 0.24357 Alpha virt. eigenvalues -- 0.25027 0.25517 0.25581 0.25985 0.26451 Alpha virt. eigenvalues -- 0.26634 0.27677 0.28155 0.28520 0.29067 Alpha virt. eigenvalues -- 0.29433 0.30091 0.30239 0.30563 0.31241 Alpha virt. eigenvalues -- 0.31681 0.32017 0.32415 0.32774 0.33820 Alpha virt. eigenvalues -- 0.34015 0.34666 0.35910 0.36638 0.37281 Alpha virt. eigenvalues -- 0.37700 0.37906 0.38260 0.39070 0.40193 Alpha virt. eigenvalues -- 0.40643 0.41500 0.41626 0.41736 0.42373 Alpha virt. eigenvalues -- 0.43262 0.43894 0.44251 0.44686 0.45144 Alpha virt. eigenvalues -- 0.46399 0.47829 0.48137 0.48965 0.49337 Alpha virt. eigenvalues -- 0.50464 0.51002 0.51456 0.52038 0.52723 Alpha virt. eigenvalues -- 0.53351 0.54045 0.54816 0.55272 0.55926 Alpha virt. eigenvalues -- 0.56801 0.57743 0.58285 0.59232 0.60536 Alpha virt. eigenvalues -- 0.61146 0.61322 0.61762 0.63262 0.64399 Alpha virt. eigenvalues -- 0.66662 0.67453 0.67811 0.69286 0.69512 Alpha virt. eigenvalues -- 0.69749 0.71202 0.71717 0.72381 0.73136 Alpha virt. eigenvalues -- 0.73682 0.73900 0.75726 0.76123 0.76946 Alpha virt. eigenvalues -- 0.77261 0.77969 0.78957 0.79284 0.80411 Alpha virt. eigenvalues -- 0.80722 0.82155 0.83249 0.84258 0.85945 Alpha virt. eigenvalues -- 0.86938 0.87641 0.88700 0.89397 0.91335 Alpha virt. eigenvalues -- 0.92635 0.94347 0.94899 0.97508 0.98332 Alpha virt. eigenvalues -- 1.00474 1.01362 1.03913 1.04415 1.04701 Alpha virt. eigenvalues -- 1.06754 1.08318 1.09440 1.11238 1.11741 Alpha virt. eigenvalues -- 1.12231 1.12903 1.15914 1.18314 1.20841 Alpha virt. eigenvalues -- 1.21985 1.23348 1.23688 1.24667 1.25750 Alpha virt. eigenvalues -- 1.27794 1.27997 1.29060 1.30002 1.31733 Alpha virt. eigenvalues -- 1.32549 1.33207 1.35965 1.37313 1.37813 Alpha virt. eigenvalues -- 1.38943 1.39975 1.40995 1.41930 1.43867 Alpha virt. eigenvalues -- 1.46568 1.48173 1.49993 1.50628 1.52265 Alpha virt. eigenvalues -- 1.54635 1.55002 1.57063 1.58948 1.60607 Alpha virt. eigenvalues -- 1.61538 1.63867 1.65109 1.66829 1.67772 Alpha virt. eigenvalues -- 1.68190 1.68569 1.69262 1.71972 1.72902 Alpha virt. eigenvalues -- 1.75101 1.79893 1.82213 1.86675 1.89385 Alpha virt. eigenvalues -- 1.89834 1.91462 1.91839 1.94920 1.98955 Alpha virt. eigenvalues -- 2.01742 2.02413 2.04565 2.08348 2.09778 Alpha virt. eigenvalues -- 2.12049 2.14856 2.16816 2.19684 2.22988 Alpha virt. eigenvalues -- 2.26360 2.28548 2.30155 2.33191 2.33918 Alpha virt. eigenvalues -- 2.36517 2.36801 2.45251 2.48525 2.50077 Alpha virt. eigenvalues -- 2.52776 2.61115 2.62354 2.65254 2.73705 Alpha virt. eigenvalues -- 2.77282 2.77488 2.78772 2.80893 2.82666 Alpha virt. eigenvalues -- 2.83516 2.84043 2.85421 2.86438 2.87784 Alpha virt. eigenvalues -- 2.90075 2.90886 2.92411 2.92943 2.94277 Alpha virt. eigenvalues -- 2.96236 2.96935 2.99072 2.99410 3.01341 Alpha virt. eigenvalues -- 3.04148 3.04785 3.07137 3.07546 3.08703 Alpha virt. eigenvalues -- 3.10498 3.11638 3.12622 3.14421 3.16479 Alpha virt. eigenvalues -- 3.17907 3.19920 3.23334 3.24349 3.25573 Alpha virt. eigenvalues -- 3.27221 3.28647 3.29644 3.30453 3.33764 Alpha virt. eigenvalues -- 3.35374 3.36405 3.37319 3.39525 3.40854 Alpha virt. eigenvalues -- 3.41891 3.43374 3.44279 3.46343 3.48464 Alpha virt. eigenvalues -- 3.49492 3.50245 3.52912 3.53851 3.54604 Alpha virt. eigenvalues -- 3.55588 3.56631 3.57650 3.58854 3.61235 Alpha virt. eigenvalues -- 3.62463 3.65035 3.66410 3.67903 3.69259 Alpha virt. eigenvalues -- 3.70184 3.72066 3.72401 3.74557 3.77447 Alpha virt. eigenvalues -- 3.78774 3.81329 3.82403 3.87764 3.88924 Alpha virt. eigenvalues -- 3.92094 3.92817 3.93959 3.94472 3.96265 Alpha virt. eigenvalues -- 3.98821 4.01498 4.02543 4.04287 4.05290 Alpha virt. eigenvalues -- 4.06924 4.07916 4.10188 4.10557 4.12117 Alpha virt. eigenvalues -- 4.12356 4.12722 4.14788 4.17733 4.18550 Alpha virt. eigenvalues -- 4.21570 4.23124 4.24329 4.25798 4.26984 Alpha virt. eigenvalues -- 4.29698 4.30577 4.31461 4.34770 4.36318 Alpha virt. eigenvalues -- 4.40230 4.40728 4.42422 4.45730 4.47379 Alpha virt. eigenvalues -- 4.48852 4.50195 4.54932 4.60276 4.61679 Alpha virt. eigenvalues -- 4.64526 4.68767 4.70193 4.71129 4.72979 Alpha virt. eigenvalues -- 4.76325 4.76744 4.78281 4.82883 4.85535 Alpha virt. eigenvalues -- 4.91406 4.92593 4.98415 4.98719 5.00997 Alpha virt. eigenvalues -- 5.02851 5.04001 5.09680 5.11768 5.13045 Alpha virt. eigenvalues -- 5.18208 5.20531 5.23776 5.26233 5.27257 Alpha virt. eigenvalues -- 5.27445 5.32883 5.34561 5.36073 5.39276 Alpha virt. eigenvalues -- 5.40386 5.42059 5.42492 5.45758 5.48631 Alpha virt. eigenvalues -- 5.49611 5.54860 5.58760 5.60948 5.63995 Alpha virt. eigenvalues -- 5.65395 5.67028 5.70862 5.72546 5.76503 Alpha virt. eigenvalues -- 5.84090 5.88356 6.17316 6.24785 6.31626 Alpha virt. eigenvalues -- 6.40607 6.49259 6.64418 6.67481 6.72642 Alpha virt. eigenvalues -- 6.75419 6.85292 6.86523 6.96350 7.00700 Alpha virt. eigenvalues -- 7.10826 7.23673 7.25435 7.48009 7.61763 Alpha virt. eigenvalues -- 23.23462 23.71620 23.75559 23.88281 23.93892 Alpha virt. eigenvalues -- 44.49398 44.61026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.845669 -0.425102 0.125934 0.001454 -0.003070 0.002092 2 C -0.425102 6.976835 -1.055415 -0.050527 -0.089064 -0.011305 3 C 0.125934 -1.055415 7.412070 0.236971 0.499542 -0.035882 4 H 0.001454 -0.050527 0.236971 0.296062 0.011637 0.017912 5 H -0.003070 -0.089064 0.499542 0.011637 0.452913 -0.008611 6 C 0.002092 -0.011305 -0.035882 0.017912 -0.008611 5.225357 7 O -0.000748 0.031963 -0.004380 0.002380 0.000371 0.009636 8 H 0.096183 0.101537 -0.139334 -0.001903 0.004469 0.020806 9 C -0.007659 0.008479 -0.069401 -0.005119 0.003913 -0.128123 10 H 0.001342 -0.008379 0.008122 -0.004037 0.000272 -0.052062 11 H 0.000554 0.008637 -0.019968 -0.003650 -0.002340 -0.047772 12 H -0.000241 0.002003 -0.003194 -0.000556 -0.001387 0.009026 13 C 0.029967 0.056158 -0.200544 0.018040 -0.023372 0.021716 14 H 0.011477 -0.060862 0.026334 0.000368 -0.001218 -0.018279 15 H 0.005906 -0.025625 -0.043358 -0.000041 -0.008952 0.001611 16 H -0.007322 -0.064242 0.008363 0.003053 -0.000518 0.003768 17 H -0.010498 0.051753 -0.067379 0.001136 -0.007194 0.374402 7 8 9 10 11 12 1 O -0.000748 0.096183 -0.007659 0.001342 0.000554 -0.000241 2 C 0.031963 0.101537 0.008479 -0.008379 0.008637 0.002003 3 C -0.004380 -0.139334 -0.069401 0.008122 -0.019968 -0.003194 4 H 0.002380 -0.001903 -0.005119 -0.004037 -0.003650 -0.000556 5 H 0.000371 0.004469 0.003913 0.000272 -0.002340 -0.001387 6 C 0.009636 0.020806 -0.128123 -0.052062 -0.047772 0.009026 7 O 8.786113 -0.064598 -0.022981 -0.005738 0.000306 -0.005420 8 H -0.064598 0.588912 0.011140 0.000295 -0.000946 0.000289 9 C -0.022981 0.011140 6.119381 0.417102 0.420392 0.330033 10 H -0.005738 0.000295 0.417102 0.356125 0.014114 0.014803 11 H 0.000306 -0.000946 0.420392 0.014114 0.368174 0.016239 12 H -0.005420 0.000289 0.330033 0.014803 0.016239 0.303606 13 C 0.000099 -0.027199 0.004900 -0.000239 -0.000937 0.000281 14 H 0.004061 -0.012695 -0.002889 0.000049 -0.000011 0.000049 15 H -0.001090 -0.000626 0.000301 0.000053 0.000184 -0.000031 16 H 0.000214 0.007525 0.000510 0.000016 -0.000105 -0.000000 17 H -0.051940 0.014270 -0.057694 -0.007386 -0.012711 0.007708 13 14 15 16 17 1 O 0.029967 0.011477 0.005906 -0.007322 -0.010498 2 C 0.056158 -0.060862 -0.025625 -0.064242 0.051753 3 C -0.200544 0.026334 -0.043358 0.008363 -0.067379 4 H 0.018040 0.000368 -0.000041 0.003053 0.001136 5 H -0.023372 -0.001218 -0.008952 -0.000518 -0.007194 6 C 0.021716 -0.018279 0.001611 0.003768 0.374402 7 O 0.000099 0.004061 -0.001090 0.000214 -0.051940 8 H -0.027199 -0.012695 -0.000626 0.007525 0.014270 9 C 0.004900 -0.002889 0.000301 0.000510 -0.057694 10 H -0.000239 0.000049 0.000053 0.000016 -0.007386 11 H -0.000937 -0.000011 0.000184 -0.000105 -0.012711 12 H 0.000281 0.000049 -0.000031 -0.000000 0.007708 13 C 5.980613 0.402436 0.432726 0.395763 -0.011103 14 H 0.402436 0.375326 0.011891 0.005950 0.000673 15 H 0.432726 0.011891 0.361829 0.025537 -0.000861 16 H 0.395763 0.005950 0.025537 0.337610 -0.001079 17 H -0.011103 0.000673 -0.000861 -0.001079 0.508855 Mulliken charges: 1 1 O -0.665937 2 C 0.553156 3 C -0.678482 4 H 0.476822 5 H 0.172610 6 C 0.615712 7 O -0.678248 8 H 0.401877 9 C -1.022284 10 H 0.265552 11 H 0.259841 12 H 0.326793 13 C -1.079303 14 H 0.257341 15 H 0.240547 16 H 0.284955 17 H 0.269049 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.264060 2 C 0.553156 3 C -0.029050 6 C 0.884761 7 O -0.678248 9 C -0.170098 13 C -0.296461 Electronic spatial extent (au): = 962.9493 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9142 Y= -3.9759 Z= 1.4282 Tot= 4.6380 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0337 YY= -50.1640 ZZ= -43.8855 XY= 0.1578 XZ= 1.7510 YZ= -0.3707 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9940 YY= -5.1363 ZZ= 1.1423 XY= 0.1578 XZ= 1.7510 YZ= -0.3707 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.2676 YYY= -54.7349 ZZZ= 11.1261 XYY= -2.0282 XXY= -24.2243 XXZ= 8.1239 XZZ= -8.0851 YZZ= -12.3951 YYZ= 1.8434 XYZ= 1.3481 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -761.9587 YYYY= -300.2647 ZZZZ= -155.0664 XXXY= 5.2476 XXXZ= 6.4005 YYYX= 11.7303 YYYZ= -9.1235 ZZZX= 20.8914 ZZZY= -6.8512 XXYY= -209.0631 XXZZ= -159.8631 YYZZ= -79.3391 XXYZ= 0.2693 YYXZ= 9.5677 ZZXY= 2.5920 N-N= 3.116325459634D+02 E-N=-1.433748508130D+03 KE= 3.453846585533D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 90.821 5.516 91.007 4.329 2.742 77.604 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001757664 -0.000495209 -0.000045450 2 6 0.001105739 -0.000631811 -0.000672143 3 6 0.001748105 -0.000630914 -0.001609556 4 1 0.000941614 -0.000539119 -0.000643835 5 1 0.003170891 -0.000999610 -0.003172768 6 6 -0.003126853 0.001575818 0.002204029 7 8 -0.003053770 0.001528295 0.002024683 8 1 0.002172206 0.000778956 -0.002651016 9 6 -0.001779098 0.000399702 0.001221397 10 1 -0.000685792 0.000448358 0.000982155 11 1 0.000729884 0.000903144 0.000892166 12 1 -0.003419799 -0.002313380 -0.000348903 13 6 0.000764449 -0.000531922 -0.000150283 14 1 -0.000297113 -0.000237407 -0.000383948 15 1 0.000919545 -0.000519468 0.000289050 16 1 0.001073611 -0.000412746 0.000710356 17 1 -0.002021285 0.001677315 0.001354065 ------------------------------------------------------------------- Cartesian Forces: Max 0.003419799 RMS 0.001521772 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 40 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 1.09920 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.349652 1.547572 -0.462139 2 6 0 1.315802 0.188485 -0.381891 3 6 0 0.403011 -0.546773 -1.017823 4 1 0 -0.315022 -0.087815 -1.682811 5 1 0 0.327521 -1.608087 -0.834304 6 6 0 -1.349771 0.527101 0.605343 7 8 0 -1.210024 1.693893 0.298199 8 1 0 0.439169 1.881616 -0.357170 9 6 0 -2.422825 -0.330488 0.019327 10 1 0 -2.630118 -0.034936 -1.006788 11 1 0 -2.192728 -1.391623 0.078390 12 1 0 -3.307612 -0.129354 0.626334 13 6 0 2.375411 -0.357149 0.511321 14 1 0 2.283046 0.074710 1.509652 15 1 0 2.316607 -1.440084 0.570829 16 1 0 3.352303 -0.069724 0.121151 17 1 0 -0.734422 0.082656 1.402380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.361876 0.000000 3 C 2.364571 1.333491 0.000000 4 H 2.633567 2.104357 1.080936 0.000000 5 H 3.337881 2.099773 1.079706 1.855815 0.000000 6 C 3.076973 2.862616 2.619183 2.585435 3.073259 7 O 2.674223 3.018041 3.058493 2.810678 3.814404 8 H 0.975491 1.906775 2.516911 2.490941 3.523940 9 C 4.241522 3.795740 3.017915 2.720109 3.150452 10 H 4.317355 4.001337 3.076032 2.412358 3.354428 11 H 4.634598 3.875355 2.941652 2.885744 2.689149 12 H 5.068231 4.742730 4.079977 3.780141 4.187399 13 C 2.372292 1.489401 2.502918 3.482124 2.751255 14 H 2.632205 2.127544 3.210748 4.119247 3.485688 15 H 3.305770 2.135772 2.642663 3.719273 2.441124 16 H 2.639410 2.113543 3.197367 4.087038 3.525445 17 H 3.156862 2.719970 2.747238 3.118230 2.998181 6 7 8 9 10 6 C 0.000000 7 O 1.214607 0.000000 8 H 2.441608 1.784541 0.000000 9 C 1.493425 2.376294 3.636780 0.000000 10 H 2.134043 2.590078 3.676371 1.087766 0.000000 11 H 2.160962 3.245679 4.222640 1.087401 1.791514 12 H 2.065070 2.798531 4.364590 1.091678 1.770593 13 C 3.829846 4.136126 3.084701 4.823468 5.240592 14 H 3.770914 4.036200 3.185877 4.952825 5.521203 15 H 4.160930 4.725808 3.926786 4.898732 5.378978 16 H 4.764467 4.894540 3.538767 5.781909 6.087924 17 H 1.100661 2.010348 2.776615 2.221313 3.067831 11 12 13 14 15 11 H 0.000000 12 H 1.771026 0.000000 13 C 4.703771 5.688749 0.000000 14 H 4.922520 5.663687 1.091649 0.000000 15 H 4.536402 5.775200 1.086162 1.782447 0.000000 16 H 5.700580 6.679314 1.090488 1.758439 1.775602 17 H 2.460306 2.696017 3.264732 3.019384 3.509842 16 17 16 H 0.000000 17 H 4.285567 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1823525 1.5956154 1.3686749 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 310.7968509864 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.349652 1.547572 -0.462139 2 C 2 1.9255 1.100 1.315802 0.188485 -0.381891 3 C 3 1.9255 1.100 0.403011 -0.546773 -1.017823 4 H 4 1.4430 1.100 -0.315022 -0.087815 -1.682811 5 H 5 1.4430 1.100 0.327521 -1.608087 -0.834304 6 C 6 1.9255 1.100 -1.349771 0.527101 0.605343 7 O 7 1.7500 1.100 -1.210024 1.693893 0.298199 8 H 8 1.4430 1.100 0.439169 1.881616 -0.357170 9 C 9 1.9255 1.100 -2.422825 -0.330488 0.019327 10 H 10 1.4430 1.100 -2.630118 -0.034936 -1.006788 11 H 11 1.4430 1.100 -2.192728 -1.391623 0.078390 12 H 12 1.4430 1.100 -3.307612 -0.129354 0.626334 13 C 13 1.9255 1.100 2.375411 -0.357149 0.511321 14 H 14 1.4430 1.100 2.283046 0.074710 1.509652 15 H 15 1.4430 1.100 2.316607 -1.440084 0.570829 16 H 16 1.4430 1.100 3.352303 -0.069724 0.121151 17 H 17 1.4430 1.100 -0.734422 0.082656 1.402380 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.92D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002817 0.001378 0.002651 Rot= 1.000000 -0.000400 -0.000304 0.000262 Ang= -0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5443227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1344. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 1322 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1344. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1312 840. Error on total polarization charges = 0.01186 SCF Done: E(RM062X) = -346.956402263 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10075832D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.63965 -19.63545 -10.64475 -10.60412 -10.54267 Alpha occ. eigenvalues -- -10.53324 -10.52276 -1.19108 -1.17030 -0.88272 Alpha occ. eigenvalues -- -0.85297 -0.79170 -0.67821 -0.66787 -0.58487 Alpha occ. eigenvalues -- -0.56190 -0.54905 -0.52897 -0.52444 -0.50585 Alpha occ. eigenvalues -- -0.47333 -0.46543 -0.45497 -0.43947 -0.43408 Alpha occ. eigenvalues -- -0.39705 -0.34807 -0.29869 Alpha virt. eigenvalues -- 0.00327 0.01579 0.02877 0.03280 0.03804 Alpha virt. eigenvalues -- 0.05604 0.06259 0.06295 0.07270 0.08127 Alpha virt. eigenvalues -- 0.08276 0.09851 0.10425 0.10777 0.12389 Alpha virt. eigenvalues -- 0.12693 0.13672 0.14577 0.14655 0.15229 Alpha virt. eigenvalues -- 0.16757 0.17136 0.18143 0.19335 0.19744 Alpha virt. eigenvalues -- 0.20020 0.21431 0.21675 0.22342 0.24316 Alpha virt. eigenvalues -- 0.25006 0.25487 0.25573 0.25968 0.26426 Alpha virt. eigenvalues -- 0.26602 0.27599 0.28134 0.28500 0.28993 Alpha virt. eigenvalues -- 0.29400 0.30083 0.30234 0.30546 0.31217 Alpha virt. eigenvalues -- 0.31650 0.31964 0.32369 0.32770 0.33773 Alpha virt. eigenvalues -- 0.33955 0.34624 0.35847 0.36609 0.37269 Alpha virt. eigenvalues -- 0.37657 0.37786 0.38220 0.39020 0.40169 Alpha virt. eigenvalues -- 0.40622 0.41457 0.41564 0.41706 0.42298 Alpha virt. eigenvalues -- 0.43191 0.43877 0.44256 0.44630 0.45092 Alpha virt. eigenvalues -- 0.46294 0.47794 0.48074 0.48879 0.49276 Alpha virt. eigenvalues -- 0.50414 0.50915 0.51379 0.52006 0.52545 Alpha virt. eigenvalues -- 0.53265 0.53967 0.54685 0.55229 0.55796 Alpha virt. eigenvalues -- 0.56738 0.57697 0.58236 0.59197 0.60461 Alpha virt. eigenvalues -- 0.61080 0.61215 0.61678 0.63182 0.64374 Alpha virt. eigenvalues -- 0.66661 0.67389 0.67884 0.69252 0.69390 Alpha virt. eigenvalues -- 0.69639 0.71195 0.71692 0.72271 0.73068 Alpha virt. eigenvalues -- 0.73647 0.73885 0.75716 0.76039 0.76900 Alpha virt. eigenvalues -- 0.77299 0.77928 0.78918 0.79247 0.80269 Alpha virt. eigenvalues -- 0.80706 0.82002 0.83063 0.84360 0.85847 Alpha virt. eigenvalues -- 0.86845 0.87450 0.88497 0.89397 0.91281 Alpha virt. eigenvalues -- 0.92489 0.94436 0.94827 0.97514 0.98336 Alpha virt. eigenvalues -- 1.00253 1.01290 1.03836 1.04599 1.04741 Alpha virt. eigenvalues -- 1.06549 1.08255 1.09499 1.11026 1.11515 Alpha virt. eigenvalues -- 1.11832 1.12990 1.15785 1.18240 1.20925 Alpha virt. eigenvalues -- 1.21849 1.23190 1.23585 1.24510 1.25540 Alpha virt. eigenvalues -- 1.27724 1.27862 1.28787 1.29810 1.31703 Alpha virt. eigenvalues -- 1.32267 1.33013 1.35775 1.37221 1.37621 Alpha virt. eigenvalues -- 1.38793 1.39823 1.40718 1.41889 1.43787 Alpha virt. eigenvalues -- 1.46492 1.47984 1.49650 1.50513 1.52029 Alpha virt. eigenvalues -- 1.54733 1.54930 1.57047 1.58746 1.60512 Alpha virt. eigenvalues -- 1.61553 1.63584 1.65049 1.66654 1.67730 Alpha virt. eigenvalues -- 1.68068 1.68617 1.69177 1.71809 1.72821 Alpha virt. eigenvalues -- 1.74884 1.79778 1.82251 1.86682 1.89320 Alpha virt. eigenvalues -- 1.89655 1.91363 1.91813 1.95114 1.99068 Alpha virt. eigenvalues -- 2.01565 2.02037 2.04278 2.08384 2.09352 Alpha virt. eigenvalues -- 2.11803 2.14648 2.16421 2.19209 2.22524 Alpha virt. eigenvalues -- 2.26549 2.28031 2.30178 2.32755 2.33805 Alpha virt. eigenvalues -- 2.36636 2.36843 2.45017 2.48445 2.49836 Alpha virt. eigenvalues -- 2.52532 2.60950 2.62290 2.65095 2.73684 Alpha virt. eigenvalues -- 2.77093 2.77380 2.78910 2.80546 2.82410 Alpha virt. eigenvalues -- 2.83139 2.84023 2.85265 2.86426 2.87800 Alpha virt. eigenvalues -- 2.89876 2.90966 2.92261 2.92820 2.94289 Alpha virt. eigenvalues -- 2.96055 2.96812 2.98906 2.99337 3.01371 Alpha virt. eigenvalues -- 3.03972 3.04606 3.06878 3.07432 3.08605 Alpha virt. eigenvalues -- 3.10342 3.11635 3.12587 3.14364 3.16325 Alpha virt. eigenvalues -- 3.18072 3.19525 3.22881 3.23995 3.25379 Alpha virt. eigenvalues -- 3.26929 3.28290 3.28707 3.30089 3.33541 Alpha virt. eigenvalues -- 3.35238 3.36404 3.37231 3.39352 3.40776 Alpha virt. eigenvalues -- 3.42111 3.43116 3.44141 3.46166 3.48211 Alpha virt. eigenvalues -- 3.49228 3.50131 3.52476 3.53414 3.54676 Alpha virt. eigenvalues -- 3.55447 3.56572 3.57352 3.58591 3.60984 Alpha virt. eigenvalues -- 3.62200 3.64249 3.66606 3.67531 3.69245 Alpha virt. eigenvalues -- 3.69709 3.71763 3.72382 3.74037 3.76779 Alpha virt. eigenvalues -- 3.78148 3.81089 3.82019 3.87464 3.88661 Alpha virt. eigenvalues -- 3.91839 3.92490 3.93753 3.94335 3.96098 Alpha virt. eigenvalues -- 3.98798 4.01357 4.02348 4.03991 4.05435 Alpha virt. eigenvalues -- 4.06897 4.07705 4.10203 4.10580 4.12121 Alpha virt. eigenvalues -- 4.12307 4.12530 4.14816 4.17744 4.18315 Alpha virt. eigenvalues -- 4.21396 4.22949 4.24052 4.25773 4.26312 Alpha virt. eigenvalues -- 4.29492 4.30486 4.31348 4.34500 4.35863 Alpha virt. eigenvalues -- 4.39916 4.40210 4.42343 4.45239 4.46950 Alpha virt. eigenvalues -- 4.48733 4.50271 4.54880 4.60265 4.61098 Alpha virt. eigenvalues -- 4.64309 4.68672 4.70138 4.71053 4.72631 Alpha virt. eigenvalues -- 4.75979 4.76497 4.78111 4.82341 4.85445 Alpha virt. eigenvalues -- 4.91033 4.92761 4.98244 4.98622 5.00896 Alpha virt. eigenvalues -- 5.03014 5.03687 5.09945 5.11770 5.13055 Alpha virt. eigenvalues -- 5.17915 5.20466 5.23633 5.25792 5.26990 Alpha virt. eigenvalues -- 5.27355 5.32597 5.34481 5.35973 5.39037 Alpha virt. eigenvalues -- 5.39898 5.41653 5.42324 5.44885 5.48263 Alpha virt. eigenvalues -- 5.49173 5.54652 5.58519 5.60881 5.63977 Alpha virt. eigenvalues -- 5.65317 5.66899 5.70579 5.72173 5.75903 Alpha virt. eigenvalues -- 5.84192 5.87879 6.17637 6.24688 6.31195 Alpha virt. eigenvalues -- 6.40726 6.49604 6.64188 6.66526 6.72704 Alpha virt. eigenvalues -- 6.75220 6.84524 6.85849 6.95766 7.00305 Alpha virt. eigenvalues -- 7.10493 7.23453 7.24782 7.46570 7.61141 Alpha virt. eigenvalues -- 23.22977 23.71287 23.75430 23.87817 23.93531 Alpha virt. eigenvalues -- 44.48863 44.60615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.842293 -0.423680 0.126511 0.001796 -0.003142 0.002996 2 C -0.423680 6.957147 -1.037284 -0.050781 -0.090435 -0.013768 3 C 0.126511 -1.037284 7.363459 0.242637 0.501143 -0.031134 4 H 0.001796 -0.050781 0.242637 0.298772 0.011848 0.017442 5 H -0.003142 -0.090435 0.501143 0.011848 0.455114 -0.008589 6 C 0.002996 -0.013768 -0.031134 0.017442 -0.008589 5.219572 7 O 0.001317 0.032185 -0.006440 0.002332 0.000110 0.016077 8 H 0.093040 0.102821 -0.138780 -0.002302 0.004396 0.019117 9 C -0.007743 0.008359 -0.065434 -0.005768 0.004060 -0.126468 10 H 0.001283 -0.007940 0.007124 -0.004018 0.000343 -0.049465 11 H 0.000424 0.008369 -0.020836 -0.003598 -0.002521 -0.049270 12 H -0.000215 0.002026 -0.002625 -0.000731 -0.001220 0.006739 13 C 0.028508 0.057503 -0.194798 0.017302 -0.022804 0.021277 14 H 0.011441 -0.062118 0.027065 0.000384 -0.001230 -0.017636 15 H 0.005755 -0.023728 -0.043583 -0.000074 -0.009105 0.001581 16 H -0.006820 -0.063803 0.007696 0.003031 -0.000548 0.003651 17 H -0.009930 0.052317 -0.064556 0.001018 -0.006896 0.373586 7 8 9 10 11 12 1 O 0.001317 0.093040 -0.007743 0.001283 0.000424 -0.000215 2 C 0.032185 0.102821 0.008359 -0.007940 0.008369 0.002026 3 C -0.006440 -0.138780 -0.065434 0.007124 -0.020836 -0.002625 4 H 0.002332 -0.002302 -0.005768 -0.004018 -0.003598 -0.000731 5 H 0.000110 0.004396 0.004060 0.000343 -0.002521 -0.001220 6 C 0.016077 0.019117 -0.126468 -0.049465 -0.049270 0.006739 7 O 8.773053 -0.062915 -0.023155 -0.006106 0.000705 -0.004502 8 H -0.062915 0.592063 0.011508 0.000314 -0.000879 0.000198 9 C -0.023155 0.011508 6.102020 0.415736 0.422399 0.331808 10 H -0.006106 0.000314 0.415736 0.358156 0.013136 0.015092 11 H 0.000705 -0.000879 0.422399 0.013136 0.371833 0.016425 12 H -0.004502 0.000198 0.331808 0.015092 0.016425 0.302829 13 C 0.000408 -0.027209 0.004667 -0.000251 -0.000853 0.000249 14 H 0.003928 -0.012627 -0.002790 0.000045 -0.000042 0.000052 15 H -0.001056 -0.000628 0.000271 0.000051 0.000172 -0.000028 16 H 0.000234 0.007404 0.000504 0.000016 -0.000100 -0.000001 17 H -0.050206 0.013147 -0.057308 -0.006869 -0.012817 0.007190 13 14 15 16 17 1 O 0.028508 0.011441 0.005755 -0.006820 -0.009930 2 C 0.057503 -0.062118 -0.023728 -0.063803 0.052317 3 C -0.194798 0.027065 -0.043583 0.007696 -0.064556 4 H 0.017302 0.000384 -0.000074 0.003031 0.001018 5 H -0.022804 -0.001230 -0.009105 -0.000548 -0.006896 6 C 0.021277 -0.017636 0.001581 0.003651 0.373586 7 O 0.000408 0.003928 -0.001056 0.000234 -0.050206 8 H -0.027209 -0.012627 -0.000628 0.007404 0.013147 9 C 0.004667 -0.002790 0.000271 0.000504 -0.057308 10 H -0.000251 0.000045 0.000051 0.000016 -0.006869 11 H -0.000853 -0.000042 0.000172 -0.000100 -0.012817 12 H 0.000249 0.000052 -0.000028 -0.000001 0.007190 13 C 5.974218 0.403253 0.431107 0.396161 -0.010805 14 H 0.403253 0.375192 0.011629 0.005938 0.000796 15 H 0.431107 0.011629 0.362174 0.025440 -0.000851 16 H 0.396161 0.005938 0.025440 0.338023 -0.001079 17 H -0.010805 0.000796 -0.000851 -0.001079 0.510674 Mulliken charges: 1 1 O -0.663836 2 C 0.552809 3 C -0.670166 4 H 0.470710 5 H 0.169476 6 C 0.614290 7 O -0.675967 8 H 0.401331 9 C -1.012667 10 H 0.263352 11 H 0.257452 12 H 0.326712 13 C -1.077932 14 H 0.256719 15 H 0.240874 16 H 0.284252 17 H 0.262591 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.262505 2 C 0.552809 3 C -0.029980 6 C 0.876881 7 O -0.675967 9 C -0.165150 13 C -0.296087 Electronic spatial extent (au): = 969.6041 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9238 Y= -3.9468 Z= 1.4058 Tot= 4.6102 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0441 YY= -50.1250 ZZ= -43.8833 XY= 0.1883 XZ= 1.7361 YZ= -0.4386 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9734 YY= -5.1076 ZZ= 1.1342 XY= 0.1883 XZ= 1.7361 YZ= -0.4386 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.4490 YYY= -54.7436 ZZZ= 10.9905 XYY= -1.7621 XXY= -24.4083 XXZ= 8.1985 XZZ= -8.1066 YZZ= -12.3914 YYZ= 1.5644 XYZ= 1.3699 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -767.3738 YYYY= -301.1119 ZZZZ= -156.5660 XXXY= 6.4021 XXXZ= 7.5333 YYYX= 13.0052 YYYZ= -10.0177 ZZZX= 22.1944 ZZZY= -7.4382 XXYY= -210.6337 XXZZ= -161.2825 YYZZ= -79.6174 XXYZ= -0.0065 YYXZ= 10.0037 ZZXY= 2.9304 N-N= 3.107968509864D+02 E-N=-1.432072479422D+03 KE= 3.453765372872D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 90.221 5.698 91.021 4.666 2.685 77.571 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001498822 -0.000480693 0.000126353 2 6 0.001026313 -0.000441241 -0.000512450 3 6 0.001439554 -0.000528444 -0.001296500 4 1 0.000941577 -0.000439756 -0.000641871 5 1 0.002915597 -0.000795290 -0.002913326 6 6 -0.002668581 0.001265030 0.001850791 7 8 -0.002613031 0.001432986 0.001655801 8 1 0.001713163 0.000533933 -0.002582978 9 6 -0.001638245 0.000350390 0.001121885 10 1 -0.000747245 0.000398791 0.000889039 11 1 0.000613275 0.000868052 0.000795594 12 1 -0.002851123 -0.002060109 -0.000266476 13 6 0.000730077 -0.000490499 -0.000129761 14 1 -0.000197553 -0.000304677 -0.000327985 15 1 0.000866628 -0.000482728 0.000176627 16 1 0.001009352 -0.000389309 0.000653322 17 1 -0.002038580 0.001563566 0.001401936 ------------------------------------------------------------------- Cartesian Forces: Max 0.002915597 RMS 0.001348921 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 40 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 1.19917 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.357345 1.545511 -0.460910 2 6 0 1.321116 0.185510 -0.384518 3 6 0 0.411227 -0.549075 -1.024555 4 1 0 -0.309695 -0.090016 -1.686499 5 1 0 0.343727 -1.612574 -0.850433 6 6 0 -1.364558 0.535054 0.615233 7 8 0 -1.224003 1.700721 0.306968 8 1 0 0.448264 1.884072 -0.372075 9 6 0 -2.431171 -0.328452 0.024940 10 1 0 -2.634656 -0.032762 -1.001861 11 1 0 -2.189425 -1.387124 0.082728 12 1 0 -3.323349 -0.140428 0.625559 13 6 0 2.379571 -0.359897 0.510554 14 1 0 2.282189 0.072759 1.508015 15 1 0 2.321494 -1.442814 0.571529 16 1 0 3.358049 -0.071900 0.124770 17 1 0 -0.746125 0.091414 1.410555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.362626 0.000000 3 C 2.366458 1.333102 0.000000 4 H 2.637430 2.104903 1.081033 0.000000 5 H 3.339558 2.098922 1.079771 1.855841 0.000000 6 C 3.096427 2.886958 2.649085 2.607953 3.111064 7 O 2.697608 3.041653 3.083588 2.831362 3.843862 8 H 0.974137 1.909748 2.519386 2.489826 3.530763 9 C 4.254485 3.809393 3.037983 2.736153 3.180457 10 H 4.326620 4.009599 3.089416 2.424345 3.374833 11 H 4.634163 3.874971 2.948185 2.888951 2.708962 12 H 5.092317 4.764194 4.103282 3.798718 4.218200 13 C 2.370500 1.489614 2.503343 3.483106 2.750663 14 H 2.626976 2.125571 3.209531 4.116950 3.487156 15 H 3.305389 2.136872 2.644877 3.721815 2.441794 16 H 2.638533 2.115355 3.198813 4.090644 3.522901 17 H 3.168811 2.739457 2.771182 3.132910 3.033714 6 7 8 9 10 6 C 0.000000 7 O 1.213904 0.000000 8 H 2.465958 1.814165 0.000000 9 C 1.493905 2.377885 3.652948 0.000000 10 H 2.133203 2.589968 3.684464 1.087731 0.000000 11 H 2.158410 3.243009 4.226697 1.087459 1.791329 12 H 2.072014 2.810441 4.395331 1.091823 1.770419 13 C 3.851026 4.156121 3.089398 4.835292 5.247560 14 H 3.782795 4.047982 3.190435 4.957443 5.521410 15 H 4.183402 4.745773 3.932881 4.912066 5.387692 16 H 4.786644 4.916359 3.541120 5.795762 6.097814 17 H 1.100823 2.009014 2.796061 2.221620 3.066221 11 12 13 14 15 11 H 0.000000 12 H 1.770508 0.000000 13 C 4.702548 5.708300 0.000000 14 H 4.915082 5.678576 1.091606 0.000000 15 H 4.537667 5.793391 1.086186 1.781996 0.000000 16 H 5.701408 6.700489 1.090500 1.758343 1.775794 17 H 2.456077 2.704080 3.283848 3.029940 3.531021 16 17 16 H 0.000000 17 H 4.303970 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1616814 1.5804140 1.3573043 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.9959738919 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.357345 1.545511 -0.460910 2 C 2 1.9255 1.100 1.321116 0.185510 -0.384518 3 C 3 1.9255 1.100 0.411227 -0.549075 -1.024555 4 H 4 1.4430 1.100 -0.309695 -0.090016 -1.686499 5 H 5 1.4430 1.100 0.343727 -1.612574 -0.850433 6 C 6 1.9255 1.100 -1.364558 0.535054 0.615233 7 O 7 1.7500 1.100 -1.224003 1.700721 0.306968 8 H 8 1.4430 1.100 0.448264 1.884072 -0.372075 9 C 9 1.9255 1.100 -2.431171 -0.328452 0.024940 10 H 10 1.4430 1.100 -2.634656 -0.032762 -1.001861 11 H 11 1.4430 1.100 -2.189425 -1.387124 0.082728 12 H 12 1.4430 1.100 -3.323349 -0.140428 0.625559 13 C 13 1.9255 1.100 2.379571 -0.359897 0.510554 14 H 14 1.4430 1.100 2.282189 0.072759 1.508015 15 H 15 1.4430 1.100 2.321494 -1.442814 0.571529 16 H 16 1.4430 1.100 3.358049 -0.071900 0.124770 17 H 17 1.4430 1.100 -0.746125 0.091414 1.410555 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.96D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002713 0.001435 0.002757 Rot= 1.000000 -0.000410 -0.000248 0.000259 Ang= -0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5475603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1341. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1327 936. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1341. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1318 844. Error on total polarization charges = 0.01186 SCF Done: E(RM062X) = -346.957307306 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10298818D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64043 -19.63579 -10.64448 -10.60403 -10.54261 Alpha occ. eigenvalues -- -10.53321 -10.52253 -1.19071 -1.17100 -0.88248 Alpha occ. eigenvalues -- -0.85276 -0.79150 -0.67788 -0.66820 -0.58389 Alpha occ. eigenvalues -- -0.56235 -0.54849 -0.52867 -0.52451 -0.50609 Alpha occ. eigenvalues -- -0.47295 -0.46534 -0.45486 -0.43945 -0.43445 Alpha occ. eigenvalues -- -0.39814 -0.34775 -0.29872 Alpha virt. eigenvalues -- 0.00327 0.01574 0.02880 0.03283 0.03795 Alpha virt. eigenvalues -- 0.05594 0.06244 0.06291 0.07270 0.08114 Alpha virt. eigenvalues -- 0.08266 0.09833 0.10419 0.10763 0.12377 Alpha virt. eigenvalues -- 0.12670 0.13642 0.14570 0.14650 0.15195 Alpha virt. eigenvalues -- 0.16749 0.17107 0.18123 0.19289 0.19708 Alpha virt. eigenvalues -- 0.19935 0.21398 0.21657 0.22286 0.24275 Alpha virt. eigenvalues -- 0.24987 0.25454 0.25570 0.25951 0.26398 Alpha virt. eigenvalues -- 0.26571 0.27523 0.28097 0.28481 0.28925 Alpha virt. eigenvalues -- 0.29370 0.30074 0.30230 0.30532 0.31198 Alpha virt. eigenvalues -- 0.31604 0.31916 0.32326 0.32769 0.33725 Alpha virt. eigenvalues -- 0.33902 0.34584 0.35785 0.36578 0.37256 Alpha virt. eigenvalues -- 0.37600 0.37681 0.38195 0.38969 0.40142 Alpha virt. eigenvalues -- 0.40595 0.41404 0.41500 0.41684 0.42222 Alpha virt. eigenvalues -- 0.43115 0.43848 0.44259 0.44579 0.45049 Alpha virt. eigenvalues -- 0.46184 0.47765 0.48011 0.48794 0.49219 Alpha virt. eigenvalues -- 0.50359 0.50825 0.51293 0.51972 0.52378 Alpha virt. eigenvalues -- 0.53186 0.53889 0.54554 0.55189 0.55667 Alpha virt. eigenvalues -- 0.56694 0.57648 0.58203 0.59168 0.60386 Alpha virt. eigenvalues -- 0.60991 0.61116 0.61600 0.63113 0.64349 Alpha virt. eigenvalues -- 0.66658 0.67308 0.67966 0.69213 0.69277 Alpha virt. eigenvalues -- 0.69544 0.71185 0.71646 0.72178 0.72997 Alpha virt. eigenvalues -- 0.73610 0.73883 0.75687 0.75962 0.76852 Alpha virt. eigenvalues -- 0.77338 0.77885 0.78884 0.79216 0.80114 Alpha virt. eigenvalues -- 0.80674 0.81837 0.82884 0.84471 0.85747 Alpha virt. eigenvalues -- 0.86706 0.87266 0.88303 0.89400 0.91270 Alpha virt. eigenvalues -- 0.92348 0.94482 0.94787 0.97508 0.98370 Alpha virt. eigenvalues -- 0.99984 1.01235 1.03767 1.04670 1.04888 Alpha virt. eigenvalues -- 1.06365 1.08181 1.09573 1.10736 1.11335 Alpha virt. eigenvalues -- 1.11484 1.13083 1.15687 1.18199 1.20961 Alpha virt. eigenvalues -- 1.21727 1.22985 1.23458 1.24378 1.25380 Alpha virt. eigenvalues -- 1.27632 1.27754 1.28559 1.29631 1.31651 Alpha virt. eigenvalues -- 1.31977 1.32858 1.35570 1.37110 1.37471 Alpha virt. eigenvalues -- 1.38650 1.39655 1.40468 1.41890 1.43702 Alpha virt. eigenvalues -- 1.46398 1.47776 1.49329 1.50445 1.51818 Alpha virt. eigenvalues -- 1.54772 1.54907 1.57037 1.58568 1.60412 Alpha virt. eigenvalues -- 1.61568 1.63325 1.64986 1.66510 1.67689 Alpha virt. eigenvalues -- 1.67944 1.68663 1.69106 1.71652 1.72746 Alpha virt. eigenvalues -- 1.74644 1.79691 1.82272 1.86670 1.89253 Alpha virt. eigenvalues -- 1.89510 1.91244 1.91826 1.95246 1.99150 Alpha virt. eigenvalues -- 2.01336 2.01625 2.04042 2.08363 2.08973 Alpha virt. eigenvalues -- 2.11576 2.14463 2.16098 2.18837 2.22143 Alpha virt. eigenvalues -- 2.26679 2.27447 2.30254 2.32444 2.33644 Alpha virt. eigenvalues -- 2.36690 2.36955 2.44855 2.48341 2.49665 Alpha virt. eigenvalues -- 2.52301 2.60779 2.62192 2.64951 2.73660 Alpha virt. eigenvalues -- 2.76898 2.77280 2.79051 2.80173 2.82169 Alpha virt. eigenvalues -- 2.82834 2.84020 2.85127 2.86435 2.87838 Alpha virt. eigenvalues -- 2.89716 2.91020 2.92063 2.92741 2.94326 Alpha virt. eigenvalues -- 2.95886 2.96721 2.98747 2.99302 3.01425 Alpha virt. eigenvalues -- 3.03803 3.04444 3.06634 3.07324 3.08460 Alpha virt. eigenvalues -- 3.10207 3.11624 3.12592 3.14300 3.16168 Alpha virt. eigenvalues -- 3.18244 3.19155 3.22439 3.23712 3.25206 Alpha virt. eigenvalues -- 3.26666 3.27782 3.27978 3.29759 3.33348 Alpha virt. eigenvalues -- 3.35064 3.36374 3.37160 3.39139 3.40640 Alpha virt. eigenvalues -- 3.42372 3.42837 3.44029 3.45979 3.47938 Alpha virt. eigenvalues -- 3.48956 3.50093 3.51957 3.53131 3.54720 Alpha virt. eigenvalues -- 3.55216 3.56417 3.57170 3.58306 3.60771 Alpha virt. eigenvalues -- 3.61957 3.63545 3.66662 3.67418 3.69191 Alpha virt. eigenvalues -- 3.69239 3.71565 3.72342 3.73592 3.76102 Alpha virt. eigenvalues -- 3.77660 3.80866 3.81676 3.87137 3.88451 Alpha virt. eigenvalues -- 3.91530 3.92156 3.93607 3.94186 3.95941 Alpha virt. eigenvalues -- 3.98765 4.01234 4.02152 4.03686 4.05519 Alpha virt. eigenvalues -- 4.06965 4.07504 4.10228 4.10684 4.12102 Alpha virt. eigenvalues -- 4.12165 4.12473 4.14855 4.17692 4.18083 Alpha virt. eigenvalues -- 4.21230 4.22642 4.23807 4.25627 4.25843 Alpha virt. eigenvalues -- 4.29348 4.30384 4.31271 4.34248 4.35431 Alpha virt. eigenvalues -- 4.39627 4.39669 4.42301 4.44652 4.46700 Alpha virt. eigenvalues -- 4.48617 4.50393 4.54838 4.60162 4.60746 Alpha virt. eigenvalues -- 4.64122 4.68565 4.70084 4.71029 4.72316 Alpha virt. eigenvalues -- 4.75624 4.76334 4.77973 4.81833 4.85391 Alpha virt. eigenvalues -- 4.90673 4.92940 4.98022 4.98477 5.00775 Alpha virt. eigenvalues -- 5.02899 5.03704 5.10233 5.11777 5.13054 Alpha virt. eigenvalues -- 5.17661 5.20418 5.23484 5.25375 5.26824 Alpha virt. eigenvalues -- 5.27267 5.32355 5.34356 5.35888 5.38719 Alpha virt. eigenvalues -- 5.39379 5.41347 5.42182 5.44246 5.47932 Alpha virt. eigenvalues -- 5.48852 5.54422 5.58314 5.60842 5.63963 Alpha virt. eigenvalues -- 5.65268 5.66805 5.70359 5.71865 5.75319 Alpha virt. eigenvalues -- 5.84390 5.87502 6.17902 6.24612 6.30652 Alpha virt. eigenvalues -- 6.40795 6.49806 6.64047 6.65659 6.72754 Alpha virt. eigenvalues -- 6.75130 6.83692 6.85330 6.95175 6.99908 Alpha virt. eigenvalues -- 7.10193 7.23297 7.24242 7.45368 7.60621 Alpha virt. eigenvalues -- 23.22580 23.70895 23.75316 23.87382 23.93236 Alpha virt. eigenvalues -- 44.48367 44.60281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.838816 -0.421167 0.126841 0.002098 -0.003147 0.003812 2 C -0.421167 6.935667 -1.022259 -0.050915 -0.091674 -0.015950 3 C 0.126841 -1.022259 7.322047 0.248338 0.502951 -0.027478 4 H 0.002098 -0.050915 0.248338 0.301320 0.011997 0.016788 5 H -0.003147 -0.091674 0.502951 0.011997 0.456918 -0.008379 6 C 0.003812 -0.015950 -0.027478 0.016788 -0.008379 5.213956 7 O 0.002171 0.031942 -0.008256 0.002193 -0.000077 0.022680 8 H 0.090722 0.104678 -0.138650 -0.002568 0.004196 0.017340 9 C -0.007624 0.008270 -0.060563 -0.006488 0.004186 -0.123683 10 H 0.001235 -0.007537 0.006301 -0.004028 0.000422 -0.047140 11 H 0.000276 0.008217 -0.021885 -0.003544 -0.002710 -0.050893 12 H -0.000188 0.002020 -0.002104 -0.000881 -0.001066 0.004760 13 C 0.026582 0.059531 -0.190558 0.016590 -0.022230 0.020889 14 H 0.011285 -0.063295 0.028072 0.000401 -0.001231 -0.016955 15 H 0.005595 -0.021875 -0.043866 -0.000112 -0.009288 0.001530 16 H -0.006230 -0.063458 0.006904 0.003005 -0.000587 0.003521 17 H -0.009327 0.052683 -0.061603 0.000858 -0.006525 0.372868 7 8 9 10 11 12 1 O 0.002171 0.090722 -0.007624 0.001235 0.000276 -0.000188 2 C 0.031942 0.104678 0.008270 -0.007537 0.008217 0.002020 3 C -0.008256 -0.138650 -0.060563 0.006301 -0.021885 -0.002104 4 H 0.002193 -0.002568 -0.006488 -0.004028 -0.003544 -0.000881 5 H -0.000077 0.004196 0.004186 0.000422 -0.002710 -0.001066 6 C 0.022680 0.017340 -0.123683 -0.047140 -0.050893 0.004760 7 O 8.759711 -0.059738 -0.023526 -0.006351 0.001071 -0.003663 8 H -0.059738 0.593286 0.011630 0.000301 -0.000796 0.000127 9 C -0.023526 0.011630 6.084299 0.414563 0.424356 0.333386 10 H -0.006351 0.000301 0.414563 0.360057 0.012240 0.015359 11 H 0.001071 -0.000796 0.424356 0.012240 0.375597 0.016535 12 H -0.003663 0.000127 0.333386 0.015359 0.016535 0.302254 13 C 0.000594 -0.026765 0.004458 -0.000260 -0.000773 0.000219 14 H 0.003821 -0.012542 -0.002674 0.000043 -0.000073 0.000054 15 H -0.001022 -0.000641 0.000243 0.000049 0.000162 -0.000025 16 H 0.000252 0.007252 0.000492 0.000015 -0.000095 -0.000002 17 H -0.048491 0.012086 -0.057380 -0.006420 -0.012880 0.006685 13 14 15 16 17 1 O 0.026582 0.011285 0.005595 -0.006230 -0.009327 2 C 0.059531 -0.063295 -0.021875 -0.063458 0.052683 3 C -0.190558 0.028072 -0.043866 0.006904 -0.061603 4 H 0.016590 0.000401 -0.000112 0.003005 0.000858 5 H -0.022230 -0.001231 -0.009288 -0.000587 -0.006525 6 C 0.020889 -0.016955 0.001530 0.003521 0.372868 7 O 0.000594 0.003821 -0.001022 0.000252 -0.048491 8 H -0.026765 -0.012542 -0.000641 0.007252 0.012086 9 C 0.004458 -0.002674 0.000243 0.000492 -0.057380 10 H -0.000260 0.000043 0.000049 0.000015 -0.006420 11 H -0.000773 -0.000073 0.000162 -0.000095 -0.012880 12 H 0.000219 0.000054 -0.000025 -0.000002 0.006685 13 C 5.968667 0.403668 0.429581 0.396862 -0.010526 14 H 0.403668 0.375130 0.011266 0.006007 0.000938 15 H 0.429581 0.011266 0.362566 0.025326 -0.000835 16 H 0.396862 0.006007 0.025326 0.338389 -0.001078 17 H -0.010526 0.000938 -0.000835 -0.001078 0.511648 Mulliken charges: 1 1 O -0.661749 2 C 0.555123 3 C -0.664230 4 H 0.464949 5 H 0.166244 6 C 0.612333 7 O -0.673312 8 H 0.400081 9 C -1.003946 10 H 0.261151 11 H 0.255194 12 H 0.326530 13 C -1.076529 14 H 0.256087 15 H 0.241346 16 H 0.283427 17 H 0.257300 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.261668 2 C 0.555123 3 C -0.033037 6 C 0.869633 7 O -0.673312 9 C -0.161070 13 C -0.295669 Electronic spatial extent (au): = 976.1735 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9261 Y= -3.9208 Z= 1.3770 Tot= 4.5802 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0489 YY= -50.0938 ZZ= -43.8694 XY= 0.2192 XZ= 1.7155 YZ= -0.5130 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9552 YY= -5.0898 ZZ= 1.1346 XY= 0.2192 XZ= 1.7155 YZ= -0.5130 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.5869 YYY= -54.7828 ZZZ= 10.8283 XYY= -1.4902 XXY= -24.5989 XXZ= 8.2609 XZZ= -8.1171 YZZ= -12.3853 YYZ= 1.2607 XYZ= 1.3851 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -772.7532 YYYY= -301.9935 ZZZZ= -157.9398 XXXY= 7.5869 XXXZ= 8.6345 YYYX= 14.2817 YYYZ= -10.9229 ZZZX= 23.4264 ZZZY= -8.0155 XXYY= -212.1828 XXZZ= -162.6784 YYZZ= -79.8517 XXYZ= -0.2870 YYXZ= 10.3950 ZZXY= 3.2782 N-N= 3.099959738919D+02 E-N=-1.430466214565D+03 KE= 3.453682251874D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 89.736 5.851 91.047 4.954 2.631 77.550 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001111762 -0.000360156 0.000308812 2 6 0.000912506 -0.000369004 -0.000386560 3 6 0.001272986 -0.000439793 -0.001051003 4 1 0.000904079 -0.000332353 -0.000610990 5 1 0.002630680 -0.000609451 -0.002620963 6 6 -0.002335523 0.001143398 0.001549170 7 8 -0.002229498 0.001192161 0.001320827 8 1 0.001453580 0.000283531 -0.002521196 9 6 -0.001417452 0.000304682 0.000967264 10 1 -0.000789357 0.000353167 0.000791361 11 1 0.000504311 0.000788432 0.000688082 12 1 -0.002353543 -0.001781124 -0.000135152 13 6 0.000690353 -0.000447230 -0.000108536 14 1 -0.000094483 -0.000367917 -0.000250804 15 1 0.000803368 -0.000447077 0.000067987 16 1 0.000928048 -0.000352380 0.000582231 17 1 -0.001991817 0.001441113 0.001409469 ------------------------------------------------------------------- Cartesian Forces: Max 0.002630680 RMS 0.001191474 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 40 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 1.29912 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.364471 1.543518 -0.458472 2 6 0 1.326496 0.182784 -0.386635 3 6 0 0.419412 -0.551044 -1.030883 4 1 0 -0.303881 -0.091866 -1.690340 5 1 0 0.360184 -1.616640 -0.866727 6 6 0 -1.379112 0.542862 0.624630 7 8 0 -1.237589 1.707327 0.314735 8 1 0 0.456285 1.885590 -0.388422 9 6 0 -2.439377 -0.326436 0.030375 10 1 0 -2.639987 -0.030573 -0.996899 11 1 0 -2.186349 -1.382575 0.086929 12 1 0 -3.337997 -0.151211 0.625475 13 6 0 2.383999 -0.362734 0.509843 14 1 0 2.281888 0.070139 1.506674 15 1 0 2.326614 -1.445660 0.571631 16 1 0 3.363990 -0.074084 0.128370 17 1 0 -0.759048 0.100603 1.419718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.363159 0.000000 3 C 2.368118 1.332802 0.000000 4 H 2.641094 2.105518 1.081148 0.000000 5 H 3.340938 2.098136 1.079791 1.855870 0.000000 6 C 3.114750 2.910778 2.678067 2.630225 3.148451 7 O 2.719448 3.064422 3.107504 2.851180 3.872659 8 H 0.972996 1.912282 2.520180 2.486599 3.536047 9 C 4.266727 3.822957 3.057678 2.752494 3.210445 10 H 4.336283 4.018823 3.103542 2.437624 3.396112 11 H 4.633337 3.874880 2.954817 2.892802 2.729300 12 H 5.114709 4.784706 4.125713 3.817378 4.248610 13 C 2.368727 1.489824 2.503777 3.484089 2.750101 14 H 2.621889 2.123695 3.208408 4.115014 3.488725 15 H 3.304848 2.137835 2.646849 3.724080 2.442326 16 H 2.638011 2.117214 3.200297 4.094057 3.520306 17 H 3.181027 2.760283 2.796222 3.149076 3.070738 6 7 8 9 10 6 C 0.000000 7 O 1.213278 0.000000 8 H 2.489553 1.842665 0.000000 9 C 1.494316 2.379359 3.667876 0.000000 10 H 2.132602 2.589865 3.691725 1.087690 0.000000 11 H 2.155937 3.240299 4.229702 1.087498 1.791196 12 H 2.078213 2.821779 4.424152 1.091955 1.770273 13 C 3.872245 4.176017 3.094822 4.847284 5.255573 14 H 3.795311 4.060520 3.196885 4.962567 5.522941 15 H 4.205881 4.765592 3.939170 4.925474 5.397211 16 H 4.808733 4.937883 3.544312 5.809678 6.108672 17 H 1.101016 2.007872 2.816484 2.221743 3.065155 11 12 13 14 15 11 H 0.000000 12 H 1.769910 0.000000 13 C 4.701810 5.727071 0.000000 14 H 4.908278 5.692856 1.091548 0.000000 15 H 4.539356 5.810879 1.086204 1.781559 0.000000 16 H 5.702643 6.720840 1.090515 1.758257 1.775908 17 H 2.452209 2.710204 3.304739 3.042332 3.554081 16 17 16 H 0.000000 17 H 4.324065 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1429544 1.5657305 1.3462515 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.2323193273 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.364471 1.543518 -0.458472 2 C 2 1.9255 1.100 1.326496 0.182784 -0.386635 3 C 3 1.9255 1.100 0.419412 -0.551044 -1.030883 4 H 4 1.4430 1.100 -0.303881 -0.091866 -1.690340 5 H 5 1.4430 1.100 0.360184 -1.616640 -0.866727 6 C 6 1.9255 1.100 -1.379112 0.542862 0.624630 7 O 7 1.7500 1.100 -1.237589 1.707327 0.314735 8 H 8 1.4430 1.100 0.456285 1.885590 -0.388422 9 C 9 1.9255 1.100 -2.439377 -0.326436 0.030375 10 H 10 1.4430 1.100 -2.639987 -0.030573 -0.996899 11 H 11 1.4430 1.100 -2.186349 -1.382575 0.086929 12 H 12 1.4430 1.100 -3.337997 -0.151211 0.625475 13 C 13 1.9255 1.100 2.383999 -0.362734 0.509843 14 H 14 1.4430 1.100 2.281888 0.070139 1.506674 15 H 15 1.4430 1.100 2.326614 -1.445660 0.571631 16 H 16 1.4430 1.100 3.363990 -0.074084 0.128370 17 H 17 1.4430 1.100 -0.759048 0.100603 1.419718 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.00D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002631 0.001450 0.002821 Rot= 1.000000 -0.000424 -0.000176 0.000242 Ang= -0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5475603. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1346. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1318 1182. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1346. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1344 1022. Error on total polarization charges = 0.01186 SCF Done: E(RM062X) = -346.958107230 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11100200D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64122 -19.63606 -10.64420 -10.60399 -10.54254 Alpha occ. eigenvalues -- -10.53318 -10.52229 -1.19037 -1.17170 -0.88226 Alpha occ. eigenvalues -- -0.85255 -0.79133 -0.67757 -0.66852 -0.58297 Alpha occ. eigenvalues -- -0.56276 -0.54801 -0.52838 -0.52455 -0.50629 Alpha occ. eigenvalues -- -0.47257 -0.46524 -0.45476 -0.43948 -0.43467 Alpha occ. eigenvalues -- -0.39937 -0.34742 -0.29867 Alpha virt. eigenvalues -- 0.00327 0.01568 0.02885 0.03286 0.03786 Alpha virt. eigenvalues -- 0.05587 0.06230 0.06287 0.07272 0.08100 Alpha virt. eigenvalues -- 0.08257 0.09814 0.10413 0.10750 0.12367 Alpha virt. eigenvalues -- 0.12647 0.13611 0.14563 0.14650 0.15161 Alpha virt. eigenvalues -- 0.16741 0.17079 0.18107 0.19242 0.19674 Alpha virt. eigenvalues -- 0.19853 0.21361 0.21638 0.22231 0.24231 Alpha virt. eigenvalues -- 0.24968 0.25418 0.25569 0.25936 0.26368 Alpha virt. eigenvalues -- 0.26543 0.27450 0.28045 0.28463 0.28865 Alpha virt. eigenvalues -- 0.29340 0.30065 0.30230 0.30519 0.31181 Alpha virt. eigenvalues -- 0.31539 0.31878 0.32285 0.32771 0.33678 Alpha virt. eigenvalues -- 0.33855 0.34548 0.35726 0.36546 0.37243 Alpha virt. eigenvalues -- 0.37509 0.37619 0.38175 0.38919 0.40112 Alpha virt. eigenvalues -- 0.40561 0.41343 0.41436 0.41664 0.42153 Alpha virt. eigenvalues -- 0.43038 0.43809 0.44260 0.44531 0.45012 Alpha virt. eigenvalues -- 0.46075 0.47734 0.47957 0.48707 0.49166 Alpha virt. eigenvalues -- 0.50298 0.50731 0.51196 0.51937 0.52225 Alpha virt. eigenvalues -- 0.53113 0.53809 0.54417 0.55150 0.55543 Alpha virt. eigenvalues -- 0.56666 0.57602 0.58183 0.59142 0.60312 Alpha virt. eigenvalues -- 0.60870 0.61035 0.61526 0.63056 0.64325 Alpha virt. eigenvalues -- 0.66645 0.67210 0.68059 0.69161 0.69172 Alpha virt. eigenvalues -- 0.69478 0.71159 0.71582 0.72114 0.72920 Alpha virt. eigenvalues -- 0.73570 0.73890 0.75631 0.75898 0.76804 Alpha virt. eigenvalues -- 0.77367 0.77842 0.78851 0.79192 0.79953 Alpha virt. eigenvalues -- 0.80627 0.81663 0.82715 0.84586 0.85649 Alpha virt. eigenvalues -- 0.86525 0.87103 0.88113 0.89398 0.91296 Alpha virt. eigenvalues -- 0.92214 0.94462 0.94810 0.97486 0.98436 Alpha virt. eigenvalues -- 0.99699 1.01165 1.03710 1.04695 1.05056 Alpha virt. eigenvalues -- 1.06196 1.08081 1.09673 1.10436 1.10989 Alpha virt. eigenvalues -- 1.11349 1.13170 1.15618 1.18193 1.20937 Alpha virt. eigenvalues -- 1.21638 1.22725 1.23322 1.24273 1.25273 Alpha virt. eigenvalues -- 1.27539 1.27663 1.28376 1.29464 1.31574 Alpha virt. eigenvalues -- 1.31684 1.32742 1.35350 1.36961 1.37389 Alpha virt. eigenvalues -- 1.38511 1.39472 1.40252 1.41915 1.43610 Alpha virt. eigenvalues -- 1.46288 1.47546 1.49033 1.50418 1.51628 Alpha virt. eigenvalues -- 1.54753 1.54931 1.57035 1.58422 1.60308 Alpha virt. eigenvalues -- 1.61580 1.63096 1.64918 1.66397 1.67625 Alpha virt. eigenvalues -- 1.67826 1.68714 1.69042 1.71513 1.72670 Alpha virt. eigenvalues -- 1.74375 1.79623 1.82280 1.86637 1.89174 Alpha virt. eigenvalues -- 1.89404 1.91120 1.91849 1.95322 1.99163 Alpha virt. eigenvalues -- 2.00982 2.01278 2.03864 2.08262 2.08693 Alpha virt. eigenvalues -- 2.11369 2.14282 2.15794 2.18581 2.21833 Alpha virt. eigenvalues -- 2.26565 2.27027 2.30309 2.32263 2.33462 Alpha virt. eigenvalues -- 2.36695 2.37064 2.44765 2.48170 2.49583 Alpha virt. eigenvalues -- 2.52080 2.60627 2.62052 2.64835 2.73637 Alpha virt. eigenvalues -- 2.76712 2.77180 2.79176 2.79819 2.81952 Alpha virt. eigenvalues -- 2.82580 2.84019 2.85019 2.86445 2.87882 Alpha virt. eigenvalues -- 2.89605 2.91046 2.91848 2.92667 2.94355 Alpha virt. eigenvalues -- 2.95741 2.96661 2.98596 2.99313 3.01484 Alpha virt. eigenvalues -- 3.03630 3.04304 3.06414 3.07215 3.08268 Alpha virt. eigenvalues -- 3.10102 3.11596 3.12622 3.14247 3.16003 Alpha virt. eigenvalues -- 3.18387 3.18850 3.22014 3.23479 3.25051 Alpha virt. eigenvalues -- 3.26426 3.26964 3.27659 3.29449 3.33169 Alpha virt. eigenvalues -- 3.34840 3.36309 3.37101 3.38903 3.40478 Alpha virt. eigenvalues -- 3.42422 3.42739 3.43933 3.45778 3.47668 Alpha virt. eigenvalues -- 3.48734 3.50061 3.51452 3.52920 3.54734 Alpha virt. eigenvalues -- 3.54891 3.56191 3.57078 3.57978 3.60565 Alpha virt. eigenvalues -- 3.61712 3.63011 3.66453 3.67548 3.68662 Alpha virt. eigenvalues -- 3.69217 3.71462 3.72272 3.73197 3.75535 Alpha virt. eigenvalues -- 3.77271 3.80648 3.81344 3.86811 3.88267 Alpha virt. eigenvalues -- 3.91167 3.91852 3.93490 3.94028 3.95794 Alpha virt. eigenvalues -- 3.98719 4.01124 4.01954 4.03395 4.05564 Alpha virt. eigenvalues -- 4.07052 4.07347 4.10257 4.10844 4.11936 Alpha virt. eigenvalues -- 4.12122 4.12488 4.14893 4.17555 4.17859 Alpha virt. eigenvalues -- 4.21077 4.22240 4.23597 4.25116 4.25775 Alpha virt. eigenvalues -- 4.29263 4.30267 4.31234 4.34008 4.35014 Alpha virt. eigenvalues -- 4.39099 4.39371 4.42275 4.44080 4.46529 Alpha virt. eigenvalues -- 4.48494 4.50559 4.54808 4.59881 4.60682 Alpha virt. eigenvalues -- 4.63948 4.68453 4.70036 4.71037 4.72028 Alpha virt. eigenvalues -- 4.75274 4.76210 4.77853 4.81376 4.85354 Alpha virt. eigenvalues -- 4.90344 4.93130 4.97812 4.98265 5.00638 Alpha virt. eigenvalues -- 5.02624 5.03911 5.10513 5.11771 5.13054 Alpha virt. eigenvalues -- 5.17457 5.20375 5.23317 5.25006 5.26731 Alpha virt. eigenvalues -- 5.27186 5.32136 5.34194 5.35821 5.38297 Alpha virt. eigenvalues -- 5.38933 5.41110 5.42031 5.43817 5.47632 Alpha virt. eigenvalues -- 5.48602 5.54175 5.58149 5.60819 5.63959 Alpha virt. eigenvalues -- 5.65234 5.66732 5.70190 5.71628 5.74767 Alpha virt. eigenvalues -- 5.84652 5.87206 6.18151 6.24554 6.30002 Alpha virt. eigenvalues -- 6.40857 6.49900 6.63849 6.65059 6.72835 Alpha virt. eigenvalues -- 6.75129 6.82836 6.84938 6.94604 6.99483 Alpha virt. eigenvalues -- 7.09929 7.23193 7.23812 7.44417 7.60211 Alpha virt. eigenvalues -- 23.22232 23.70478 23.75212 23.86977 23.92995 Alpha virt. eigenvalues -- 44.47921 44.60006 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.834927 -0.417430 0.126947 0.002389 -0.003134 0.004552 2 C -0.417430 6.912775 -1.009843 -0.051126 -0.092454 -0.017901 3 C 0.126947 -1.009843 7.286103 0.254467 0.504403 -0.024558 4 H 0.002389 -0.051126 0.254467 0.303997 0.012054 0.015970 5 H -0.003134 -0.092454 0.504403 0.012054 0.458306 -0.008064 6 C 0.004552 -0.017901 -0.024558 0.015970 -0.008064 5.208083 7 O 0.002143 0.031283 -0.009818 0.001979 -0.000196 0.029649 8 H 0.089085 0.106975 -0.138882 -0.002765 0.003929 0.015502 9 C -0.007351 0.008170 -0.055189 -0.007238 0.004319 -0.119881 10 H 0.001198 -0.007158 0.005614 -0.004048 0.000497 -0.045022 11 H 0.000118 0.008170 -0.023099 -0.003487 -0.002899 -0.052564 12 H -0.000160 0.001976 -0.001600 -0.001011 -0.000924 0.003112 13 C 0.024114 0.062295 -0.187663 0.015889 -0.021630 0.020491 14 H 0.011023 -0.064384 0.029269 0.000423 -0.001236 -0.016237 15 H 0.005424 -0.020070 -0.044205 -0.000148 -0.009489 0.001463 16 H -0.005559 -0.063315 0.006019 0.002966 -0.000620 0.003375 17 H -0.008689 0.052716 -0.058282 0.000669 -0.006092 0.372242 7 8 9 10 11 12 1 O 0.002143 0.089085 -0.007351 0.001198 0.000118 -0.000160 2 C 0.031283 0.106975 0.008170 -0.007158 0.008170 0.001976 3 C -0.009818 -0.138882 -0.055189 0.005614 -0.023099 -0.001600 4 H 0.001979 -0.002765 -0.007238 -0.004048 -0.003487 -0.001011 5 H -0.000196 0.003929 0.004319 0.000497 -0.002899 -0.000924 6 C 0.029649 0.015502 -0.119881 -0.045022 -0.052564 0.003112 7 O 8.745809 -0.055501 -0.024007 -0.006504 0.001411 -0.002942 8 H -0.055501 0.593182 0.011571 0.000263 -0.000697 0.000070 9 C -0.024007 0.011571 6.066646 0.413477 0.426169 0.334757 10 H -0.006504 0.000263 0.413477 0.361777 0.011417 0.015602 11 H 0.001411 -0.000697 0.426169 0.011417 0.379510 0.016539 12 H -0.002942 0.000070 0.334757 0.015602 0.016539 0.301865 13 C 0.000673 -0.025920 0.004268 -0.000268 -0.000693 0.000189 14 H 0.003732 -0.012431 -0.002547 0.000040 -0.000104 0.000056 15 H -0.000987 -0.000663 0.000217 0.000046 0.000153 -0.000023 16 H 0.000266 0.007064 0.000474 0.000014 -0.000089 -0.000003 17 H -0.046860 0.011082 -0.057713 -0.006035 -0.012922 0.006199 13 14 15 16 17 1 O 0.024114 0.011023 0.005424 -0.005559 -0.008689 2 C 0.062295 -0.064384 -0.020070 -0.063315 0.052716 3 C -0.187663 0.029269 -0.044205 0.006019 -0.058282 4 H 0.015889 0.000423 -0.000148 0.002966 0.000669 5 H -0.021630 -0.001236 -0.009489 -0.000620 -0.006092 6 C 0.020491 -0.016237 0.001463 0.003375 0.372242 7 O 0.000673 0.003732 -0.000987 0.000266 -0.046860 8 H -0.025920 -0.012431 -0.000663 0.007064 0.011082 9 C 0.004268 -0.002547 0.000217 0.000474 -0.057713 10 H -0.000268 0.000040 0.000046 0.000014 -0.006035 11 H -0.000693 -0.000104 0.000153 -0.000089 -0.012922 12 H 0.000189 0.000056 -0.000023 -0.000003 0.006199 13 C 5.964024 0.403726 0.428164 0.397888 -0.010272 14 H 0.403726 0.375142 0.010824 0.006185 0.001085 15 H 0.428164 0.010824 0.362989 0.025191 -0.000813 16 H 0.397888 0.006185 0.025191 0.338677 -0.001076 17 H -0.010272 0.001085 -0.000813 -0.001076 0.511782 Mulliken charges: 1 1 O -0.659596 2 C 0.559322 3 C -0.659682 4 H 0.459019 5 H 0.163228 6 C 0.609788 7 O -0.670128 8 H 0.398137 9 C -0.996142 10 H 0.259089 11 H 0.253067 12 H 0.326299 13 C -1.075275 14 H 0.255432 15 H 0.241926 16 H 0.282540 17 H 0.252978 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.261459 2 C 0.559322 3 C -0.037435 6 C 0.862765 7 O -0.670128 9 C -0.157688 13 C -0.295377 Electronic spatial extent (au): = 982.6331 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9247 Y= -3.8962 Z= 1.3436 Tot= 4.5487 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0482 YY= -50.0683 ZZ= -43.8452 XY= 0.2486 XZ= 1.6884 YZ= -0.5938 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9390 YY= -5.0811 ZZ= 1.1421 XY= 0.2486 XZ= 1.6884 YZ= -0.5938 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.6886 YYY= -54.8424 ZZZ= 10.6492 XYY= -1.2229 XXY= -24.7857 XXZ= 8.3154 XZZ= -8.1214 YZZ= -12.3696 YYZ= 0.9382 XYZ= 1.3884 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -778.1288 YYYY= -302.8919 ZZZZ= -159.2122 XXXY= 8.7978 XXXZ= 9.6908 YYYX= 15.5573 YYYZ= -11.8385 ZZZX= 24.5839 ZZZY= -8.5888 XXYY= -213.6977 XXZZ= -164.0437 YYZZ= -80.0413 XXYZ= -0.5675 YYXZ= 10.7355 ZZXY= 3.6376 N-N= 3.092323193273D+02 E-N=-1.428935063097D+03 KE= 3.453605568005D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 89.316 5.987 91.078 5.214 2.579 77.544 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000749185 -0.000264971 0.000476877 2 6 0.000816018 -0.000301433 -0.000275740 3 6 0.001143426 -0.000359692 -0.000878591 4 1 0.000861163 -0.000237747 -0.000551585 5 1 0.002344208 -0.000457965 -0.002322185 6 6 -0.002047880 0.001007027 0.001299767 7 8 -0.001910632 0.001001908 0.001011728 8 1 0.001270209 0.000082282 -0.002453835 9 6 -0.001216005 0.000259465 0.000825337 10 1 -0.000809207 0.000314864 0.000697144 11 1 0.000409924 0.000698793 0.000578397 12 1 -0.001918913 -0.001521830 -0.000008256 13 6 0.000645240 -0.000407704 -0.000085099 14 1 0.000003972 -0.000426684 -0.000169509 15 1 0.000741378 -0.000413642 -0.000030586 16 1 0.000839569 -0.000307511 0.000504485 17 1 -0.001921656 0.001334840 0.001381652 ------------------------------------------------------------------- Cartesian Forces: Max 0.002453835 RMS 0.001054711 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 40 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 1.39908 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.370945 1.541586 -0.454669 2 6 0 1.331906 0.180288 -0.388192 3 6 0 0.427674 -0.552715 -1.036917 4 1 0 -0.297642 -0.093307 -1.694182 5 1 0 0.376672 -1.620244 -0.882934 6 6 0 -1.393448 0.550511 0.633498 7 8 0 -1.250848 1.713660 0.321337 8 1 0 0.463346 1.886242 -0.406244 9 6 0 -2.447394 -0.324497 0.035587 10 1 0 -2.646077 -0.028362 -0.991943 11 1 0 -2.183526 -1.378081 0.090872 12 1 0 -3.351436 -0.161612 0.626182 13 6 0 2.388667 -0.365656 0.509222 14 1 0 2.282245 0.066758 1.505729 15 1 0 2.331955 -1.448626 0.571052 16 1 0 3.370027 -0.076198 0.131855 17 1 0 -0.773065 0.110254 1.429748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.363479 0.000000 3 C 2.369572 1.332581 0.000000 4 H 2.644513 2.106155 1.081266 0.000000 5 H 3.342029 2.097417 1.079782 1.855899 0.000000 6 C 3.131806 2.934019 2.706267 2.652053 3.185133 7 O 2.739634 3.086304 3.130295 2.869851 3.900514 8 H 0.972044 1.914419 2.519432 2.481230 3.539801 9 C 4.278122 3.836339 3.077070 2.768931 3.240060 10 H 4.346248 4.028945 3.118480 2.452042 3.418038 11 H 4.632098 3.875084 2.961672 2.897174 2.749828 12 H 5.135173 4.804117 4.147353 3.835937 4.278297 13 C 2.366942 1.490018 2.504203 3.485028 2.749584 14 H 2.617011 2.122020 3.207527 4.113498 3.490401 15 H 3.304089 2.138599 2.648491 3.725983 2.442674 16 H 2.637720 2.119003 3.201646 4.097133 3.517677 17 H 3.193199 2.782213 2.822364 3.166449 3.108861 6 7 8 9 10 6 C 0.000000 7 O 1.212722 0.000000 8 H 2.512553 1.870192 0.000000 9 C 1.494636 2.380643 3.681710 0.000000 10 H 2.132189 2.589596 3.698279 1.087652 0.000000 11 H 2.153632 3.237570 4.231886 1.087529 1.791139 12 H 2.083480 2.832321 4.451086 1.092075 1.770201 13 C 3.893482 4.195822 3.100965 4.859373 5.264591 14 H 3.808612 4.074041 3.205395 4.968287 5.525918 15 H 4.228365 4.785277 3.945649 4.938882 5.407486 16 H 4.830643 4.959030 3.548171 5.823513 6.120353 17 H 1.101234 2.006928 2.837906 2.221727 3.064633 11 12 13 14 15 11 H 0.000000 12 H 1.769284 0.000000 13 C 4.701592 5.744919 0.000000 14 H 4.902294 5.706497 1.091482 0.000000 15 H 4.541488 5.827553 1.086214 1.781146 0.000000 16 H 5.704256 6.740157 1.090532 1.758191 1.775963 17 H 2.448904 2.714337 3.327222 3.056564 3.578912 16 17 16 H 0.000000 17 H 4.345630 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261769 1.5515956 1.3355462 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 308.5072519106 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.370945 1.541586 -0.454669 2 C 2 1.9255 1.100 1.331906 0.180288 -0.388192 3 C 3 1.9255 1.100 0.427674 -0.552715 -1.036917 4 H 4 1.4430 1.100 -0.297642 -0.093307 -1.694182 5 H 5 1.4430 1.100 0.376672 -1.620244 -0.882934 6 C 6 1.9255 1.100 -1.393448 0.550511 0.633498 7 O 7 1.7500 1.100 -1.250848 1.713660 0.321337 8 H 8 1.4430 1.100 0.463346 1.886242 -0.406244 9 C 9 1.9255 1.100 -2.447394 -0.324497 0.035587 10 H 10 1.4430 1.100 -2.646077 -0.028362 -0.991943 11 H 11 1.4430 1.100 -2.183526 -1.378081 0.090872 12 H 12 1.4430 1.100 -3.351436 -0.161612 0.626182 13 C 13 1.9255 1.100 2.388667 -0.365656 0.509222 14 H 14 1.4430 1.100 2.282245 0.066758 1.505729 15 H 15 1.4430 1.100 2.331955 -1.448626 0.571052 16 H 16 1.4430 1.100 3.370027 -0.076198 0.131855 17 H 17 1.4430 1.100 -0.773065 0.110254 1.429748 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.04D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002566 0.001430 0.002865 Rot= 1.000000 -0.000439 -0.000091 0.000220 Ang= -0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5483712. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 1326. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1191 503. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 1326. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 997 370. Error on total polarization charges = 0.01185 SCF Done: E(RM062X) = -346.958815422 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11174519D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 1.08D-01 5.86D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 5.05D-03 1.24D-02. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 1.27D-04 1.75D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 1.40D-06 1.80D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 1.08D-08 1.39D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 5.19D-11 6.59D-07. 37 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 2.23D-13 4.84D-08. 2 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 9.65D-16 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 327 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64202 -19.63626 -10.64393 -10.60398 -10.54246 Alpha occ. eigenvalues -- -10.53318 -10.52205 -1.19007 -1.17239 -0.88207 Alpha occ. eigenvalues -- -0.85236 -0.79119 -0.67729 -0.66885 -0.58211 Alpha occ. eigenvalues -- -0.56312 -0.54760 -0.52811 -0.52457 -0.50646 Alpha occ. eigenvalues -- -0.47217 -0.46513 -0.45467 -0.43955 -0.43477 Alpha occ. eigenvalues -- -0.40076 -0.34707 -0.29853 Alpha virt. eigenvalues -- 0.00328 0.01563 0.02890 0.03289 0.03776 Alpha virt. eigenvalues -- 0.05582 0.06216 0.06283 0.07274 0.08085 Alpha virt. eigenvalues -- 0.08250 0.09795 0.10408 0.10737 0.12356 Alpha virt. eigenvalues -- 0.12624 0.13578 0.14555 0.14655 0.15127 Alpha virt. eigenvalues -- 0.16735 0.17051 0.18096 0.19193 0.19643 Alpha virt. eigenvalues -- 0.19775 0.21321 0.21620 0.22178 0.24185 Alpha virt. eigenvalues -- 0.24949 0.25381 0.25570 0.25923 0.26338 Alpha virt. eigenvalues -- 0.26516 0.27379 0.27980 0.28447 0.28815 Alpha virt. eigenvalues -- 0.29309 0.30055 0.30232 0.30507 0.31167 Alpha virt. eigenvalues -- 0.31460 0.31848 0.32246 0.32773 0.33633 Alpha virt. eigenvalues -- 0.33812 0.34515 0.35670 0.36514 0.37228 Alpha virt. eigenvalues -- 0.37410 0.37577 0.38155 0.38869 0.40079 Alpha virt. eigenvalues -- 0.40520 0.41276 0.41374 0.41639 0.42095 Alpha virt. eigenvalues -- 0.42960 0.43762 0.44260 0.44485 0.44979 Alpha virt. eigenvalues -- 0.45972 0.47692 0.47919 0.48620 0.49115 Alpha virt. eigenvalues -- 0.50234 0.50628 0.51089 0.51900 0.52088 Alpha virt. eigenvalues -- 0.53047 0.53726 0.54273 0.55111 0.55425 Alpha virt. eigenvalues -- 0.56651 0.57567 0.58170 0.59117 0.60242 Alpha virt. eigenvalues -- 0.60719 0.60972 0.61456 0.63012 0.64302 Alpha virt. eigenvalues -- 0.66618 0.67095 0.68162 0.69069 0.69106 Alpha virt. eigenvalues -- 0.69444 0.71098 0.71523 0.72074 0.72838 Alpha virt. eigenvalues -- 0.73529 0.73907 0.75544 0.75846 0.76760 Alpha virt. eigenvalues -- 0.77374 0.77808 0.78810 0.79176 0.79790 Alpha virt. eigenvalues -- 0.80565 0.81487 0.82558 0.84694 0.85562 Alpha virt. eigenvalues -- 0.86316 0.86964 0.87928 0.89385 0.91342 Alpha virt. eigenvalues -- 0.92092 0.94399 0.94879 0.97448 0.98529 Alpha virt. eigenvalues -- 0.99415 1.01060 1.03666 1.04709 1.05195 Alpha virt. eigenvalues -- 1.06043 1.07931 1.09800 1.10167 1.10621 Alpha virt. eigenvalues -- 1.11272 1.13249 1.15577 1.18223 1.20850 Alpha virt. eigenvalues -- 1.21584 1.22424 1.23191 1.24188 1.25216 Alpha virt. eigenvalues -- 1.27460 1.27572 1.28237 1.29303 1.31318 Alpha virt. eigenvalues -- 1.31555 1.32657 1.35122 1.36775 1.37372 Alpha virt. eigenvalues -- 1.38372 1.39273 1.40071 1.41954 1.43505 Alpha virt. eigenvalues -- 1.46167 1.47296 1.48764 1.50417 1.51458 Alpha virt. eigenvalues -- 1.54700 1.54975 1.57037 1.58311 1.60198 Alpha virt. eigenvalues -- 1.61584 1.62899 1.64844 1.66311 1.67513 Alpha virt. eigenvalues -- 1.67729 1.68775 1.68982 1.71395 1.72586 Alpha virt. eigenvalues -- 1.74078 1.79568 1.82281 1.86586 1.89079 Alpha virt. eigenvalues -- 1.89337 1.90999 1.91871 1.95343 1.99040 Alpha virt. eigenvalues -- 2.00587 2.00989 2.03756 2.08056 2.08569 Alpha virt. eigenvalues -- 2.11176 2.14105 2.15478 2.18428 2.21592 Alpha virt. eigenvalues -- 2.26017 2.26996 2.30322 2.32165 2.33301 Alpha virt. eigenvalues -- 2.36639 2.37154 2.44738 2.47916 2.49588 Alpha virt. eigenvalues -- 2.51865 2.60506 2.61877 2.64753 2.73623 Alpha virt. eigenvalues -- 2.76547 2.77069 2.79198 2.79596 2.81767 Alpha virt. eigenvalues -- 2.82354 2.84013 2.84939 2.86447 2.87916 Alpha virt. eigenvalues -- 2.89552 2.91040 2.91632 2.92587 2.94352 Alpha virt. eigenvalues -- 2.95637 2.96629 2.98459 2.99372 3.01530 Alpha virt. eigenvalues -- 3.03456 3.04182 3.06219 3.07103 3.08041 Alpha virt. eigenvalues -- 3.10026 3.11542 3.12665 3.14211 3.15824 Alpha virt. eigenvalues -- 3.18342 3.18757 3.21618 3.23280 3.24911 Alpha virt. eigenvalues -- 3.26005 3.26450 3.27373 3.29153 3.32991 Alpha virt. eigenvalues -- 3.34562 3.36208 3.37049 3.38654 3.40304 Alpha virt. eigenvalues -- 3.42123 3.42941 3.43833 3.45569 3.47431 Alpha virt. eigenvalues -- 3.48568 3.49997 3.51022 3.52741 3.54493 Alpha virt. eigenvalues -- 3.54717 3.55956 3.57009 3.57608 3.60340 Alpha virt. eigenvalues -- 3.61436 3.62703 3.66143 3.67501 3.68304 Alpha virt. eigenvalues -- 3.69174 3.71413 3.72182 3.72855 3.75155 Alpha virt. eigenvalues -- 3.76956 3.80432 3.81004 3.86508 3.88095 Alpha virt. eigenvalues -- 3.90762 3.91600 3.93372 3.93875 3.95659 Alpha virt. eigenvalues -- 3.98648 4.01025 4.01760 4.03131 4.05589 Alpha virt. eigenvalues -- 4.07008 4.07336 4.10284 4.11035 4.11747 Alpha virt. eigenvalues -- 4.12115 4.12520 4.14922 4.17333 4.17629 Alpha virt. eigenvalues -- 4.20940 4.21813 4.23394 4.24604 4.25739 Alpha virt. eigenvalues -- 4.29216 4.30126 4.31231 4.33781 4.34610 Alpha virt. eigenvalues -- 4.38529 4.39127 4.42253 4.43568 4.46391 Alpha virt. eigenvalues -- 4.48358 4.50760 4.54786 4.59585 4.60734 Alpha virt. eigenvalues -- 4.63779 4.68341 4.70003 4.71045 4.71784 Alpha virt. eigenvalues -- 4.74944 4.76114 4.77748 4.80984 4.85327 Alpha virt. eigenvalues -- 4.90056 4.93333 4.97626 4.98004 5.00489 Alpha virt. eigenvalues -- 5.02351 5.04128 5.10742 5.11763 5.13052 Alpha virt. eigenvalues -- 5.17301 5.20334 5.23130 5.24711 5.26686 Alpha virt. eigenvalues -- 5.27121 5.31930 5.34011 5.35777 5.37811 Alpha virt. eigenvalues -- 5.38586 5.40909 5.41864 5.43553 5.47358 Alpha virt. eigenvalues -- 5.48406 5.53920 5.58027 5.60802 5.63966 Alpha virt. eigenvalues -- 5.65212 5.66668 5.70065 5.71452 5.74250 Alpha virt. eigenvalues -- 5.84965 5.86963 6.18386 6.24507 6.29244 Alpha virt. eigenvalues -- 6.40909 6.49884 6.63321 6.64969 6.72957 Alpha virt. eigenvalues -- 6.75192 6.81985 6.84658 6.94049 6.99014 Alpha virt. eigenvalues -- 7.09698 7.23098 7.23502 7.43707 7.59885 Alpha virt. eigenvalues -- 23.21931 23.70046 23.75115 23.86610 23.92801 Alpha virt. eigenvalues -- 44.47524 44.59762 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.830681 -0.412322 0.126704 0.002687 -0.003122 0.005219 2 C -0.412322 6.888397 -0.999179 -0.051559 -0.092669 -0.019605 3 C 0.126704 -0.999179 7.254469 0.261015 0.505323 -0.022164 4 H 0.002687 -0.051559 0.261015 0.306884 0.011999 0.015047 5 H -0.003122 -0.092669 0.505323 0.011999 0.459374 -0.007690 6 C 0.005219 -0.019605 -0.022164 0.015047 -0.007690 5.201958 7 O 0.001589 0.030269 -0.011081 0.001723 -0.000260 0.036807 8 H 0.087995 0.109502 -0.139388 -0.002948 0.003630 0.013637 9 C -0.006972 0.008038 -0.049577 -0.007980 0.004456 -0.115416 10 H 0.001170 -0.006801 0.005048 -0.004064 0.000562 -0.043092 11 H -0.000045 0.008210 -0.024427 -0.003430 -0.003082 -0.054210 12 H -0.000131 0.001896 -0.001111 -0.001119 -0.000795 0.001752 13 C 0.021100 0.065653 -0.185963 0.015205 -0.020998 0.020048 14 H 0.010691 -0.065417 0.030637 0.000448 -0.001241 -0.015483 15 H 0.005234 -0.018318 -0.044602 -0.000181 -0.009698 0.001385 16 H -0.004832 -0.063399 0.005064 0.002916 -0.000643 0.003216 17 H -0.008019 0.052360 -0.054586 0.000468 -0.005626 0.371726 7 8 9 10 11 12 1 O 0.001589 0.087995 -0.006972 0.001170 -0.000045 -0.000131 2 C 0.030269 0.109502 0.008038 -0.006801 0.008210 0.001896 3 C -0.011081 -0.139388 -0.049577 0.005048 -0.024427 -0.001111 4 H 0.001723 -0.002948 -0.007980 -0.004064 -0.003430 -0.001119 5 H -0.000260 0.003630 0.004456 0.000562 -0.003082 -0.000795 6 C 0.036807 0.013637 -0.115416 -0.043092 -0.054210 0.001752 7 O 8.731661 -0.050616 -0.024571 -0.006583 0.001723 -0.002340 8 H -0.050616 0.592039 0.011391 0.000207 -0.000588 0.000022 9 C -0.024571 0.011391 6.049532 0.412460 0.427764 0.335949 10 H -0.006583 0.000207 0.412460 0.363295 0.010648 0.015824 11 H 0.001723 -0.000588 0.427764 0.010648 0.383546 0.016445 12 H -0.002340 0.000022 0.335949 0.015824 0.016445 0.301605 13 C 0.000652 -0.024726 0.004090 -0.000274 -0.000613 0.000161 14 H 0.003655 -0.012302 -0.002413 0.000039 -0.000133 0.000057 15 H -0.000953 -0.000691 0.000194 0.000044 0.000145 -0.000020 16 H 0.000274 0.006845 0.000453 0.000014 -0.000083 -0.000003 17 H -0.045376 0.010131 -0.058190 -0.005714 -0.012954 0.005736 13 14 15 16 17 1 O 0.021100 0.010691 0.005234 -0.004832 -0.008019 2 C 0.065653 -0.065417 -0.018318 -0.063399 0.052360 3 C -0.185963 0.030637 -0.044602 0.005064 -0.054586 4 H 0.015205 0.000448 -0.000181 0.002916 0.000468 5 H -0.020998 -0.001241 -0.009698 -0.000643 -0.005626 6 C 0.020048 -0.015483 0.001385 0.003216 0.371726 7 O 0.000652 0.003655 -0.000953 0.000274 -0.045376 8 H -0.024726 -0.012302 -0.000691 0.006845 0.010131 9 C 0.004090 -0.002413 0.000194 0.000453 -0.058190 10 H -0.000274 0.000039 0.000044 0.000014 -0.005714 11 H -0.000613 -0.000133 0.000145 -0.000083 -0.012954 12 H 0.000161 0.000057 -0.000020 -0.000003 0.005736 13 C 5.960450 0.403440 0.426871 0.399233 -0.010032 14 H 0.403440 0.375266 0.010311 0.006467 0.001224 15 H 0.426871 0.010311 0.363422 0.025035 -0.000787 16 H 0.399233 0.006467 0.025035 0.338881 -0.001069 17 H -0.010032 0.001224 -0.000787 -0.001069 0.511234 Mulliken charges: 1 1 O -0.657629 2 C 0.564944 3 C -0.656181 4 H 0.452891 5 H 0.160479 6 C 0.606865 7 O -0.666573 8 H 0.395862 9 C -0.989206 10 H 0.257217 11 H 0.251085 12 H 0.326075 13 C -1.074299 14 H 0.254754 15 H 0.242607 16 H 0.281633 17 H 0.249473 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.261767 2 C 0.564944 3 C -0.042811 6 C 0.856339 7 O -0.666573 9 C -0.154828 13 C -0.295304 APT charges: 1 1 O -0.791871 2 C 0.630001 3 C -0.839909 4 H 0.472171 5 H 0.401582 6 C 0.598928 7 O -0.598381 8 H 0.549369 9 C -1.837765 10 H 0.413963 11 H 0.253905 12 H 0.822827 13 C -1.854147 14 H 0.365210 15 H 0.378058 16 H 0.714254 17 H 0.321803 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.242502 2 C 0.630001 3 C 0.033844 6 C 0.920730 7 O -0.598381 9 C -0.347068 13 C -0.396625 Electronic spatial extent (au): = 988.9557 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9203 Y= -3.8723 Z= 1.3067 Tot= 4.5155 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0429 YY= -50.0477 ZZ= -43.8113 XY= 0.2779 XZ= 1.6541 YZ= -0.6818 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9244 YY= -5.0804 ZZ= 1.1560 XY= 0.2779 XZ= 1.6541 YZ= -0.6818 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.7556 YYY= -54.9157 ZZZ= 10.4595 XYY= -0.9612 XXY= -24.9641 XXZ= 8.3643 XZZ= -8.1206 YZZ= -12.3398 YYZ= 0.5990 XYZ= 1.3768 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -783.5096 YYYY= -303.7967 ZZZZ= -160.3831 XXXY= 10.0357 XXXZ= 10.6842 YYYX= 16.8374 YYYZ= -12.7649 ZZZX= 25.6570 ZZZY= -9.1614 XXYY= -215.1729 XXZZ= -165.3702 YYZZ= -80.1844 XXYZ= -0.8468 YYXZ= 11.0193 ZZXY= 4.0109 N-N= 3.085072519106D+02 E-N=-1.427481787459D+03 KE= 3.453535439077D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 88.942 6.107 91.115 5.451 2.531 77.557 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000400290 -0.000176396 0.000614078 2 6 0.000724513 -0.000241423 -0.000178925 3 6 0.001035415 -0.000284564 -0.000738294 4 1 0.000812488 -0.000156593 -0.000482976 5 1 0.002071309 -0.000337108 -0.002035823 6 6 -0.001791895 0.000882119 0.001082392 7 8 -0.001625868 0.000844858 0.000731481 8 1 0.001153765 -0.000086810 -0.002360505 9 6 -0.001037321 0.000214780 0.000699283 10 1 -0.000812350 0.000280981 0.000613844 11 1 0.000330039 0.000609426 0.000473092 12 1 -0.001556256 -0.001295551 0.000103539 13 6 0.000599232 -0.000375198 -0.000062670 14 1 0.000091901 -0.000479264 -0.000093305 15 1 0.000686527 -0.000385047 -0.000115834 16 1 0.000751395 -0.000260304 0.000427007 17 1 -0.001833185 0.001246092 0.001323615 ------------------------------------------------------------------- Cartesian Forces: Max 0.002360505 RMS 0.000936383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 40 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 1.49903 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.376405 1.539694 -0.449235 2 6 0 1.337258 0.178038 -0.389140 3 6 0 0.436034 -0.554111 -1.042678 4 1 0 -0.291043 -0.094327 -1.697927 5 1 0 0.393054 -1.623323 -0.898890 6 6 0 -1.407499 0.558019 0.641751 7 8 0 -1.263577 1.719681 0.326542 8 1 0 0.469612 1.885978 -0.425523 9 6 0 -2.455176 -0.322645 0.040574 10 1 0 -2.652900 -0.026145 -0.987007 11 1 0 -2.180939 -1.373652 0.094464 12 1 0 -3.363626 -0.171629 0.627726 13 6 0 2.393534 -0.368655 0.508700 14 1 0 2.283330 0.062543 1.505248 15 1 0 2.337526 -1.451715 0.569727 16 1 0 3.376065 -0.078177 0.135135 17 1 0 -0.788058 0.120425 1.440533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.363544 0.000000 3 C 2.370758 1.332426 0.000000 4 H 2.647572 2.106767 1.081384 0.000000 5 H 3.342730 2.096728 1.079693 1.855877 0.000000 6 C 3.147071 2.956487 2.733633 2.673224 3.220842 7 O 2.757486 3.106960 3.151757 2.887027 3.927059 8 H 0.970952 1.916035 2.517149 2.473704 3.541910 9 C 4.288267 3.849401 3.096144 2.785317 3.269063 10 H 4.356185 4.039863 3.134224 2.467473 3.440433 11 H 4.630107 3.875477 2.968718 2.901904 2.770294 12 H 5.153287 4.822301 4.168208 3.854271 4.307043 13 C 2.365162 1.490205 2.504591 3.485887 2.749076 14 H 2.612373 2.120636 3.206976 4.112460 3.492157 15 H 3.303115 2.139173 2.649758 3.727483 2.442797 16 H 2.637733 2.120671 3.202739 4.099762 3.514973 17 H 3.204753 2.804994 2.849516 3.184819 3.147791 6 7 8 9 10 6 C 0.000000 7 O 1.212242 0.000000 8 H 2.534975 1.896628 0.000000 9 C 1.494861 2.381760 3.694543 0.000000 10 H 2.131929 2.589119 3.704262 1.087626 0.000000 11 H 2.151531 3.234830 4.233319 1.087533 1.791118 12 H 2.087825 2.842178 4.476248 1.092169 1.770214 13 C 3.914624 4.215304 3.107671 4.871473 5.274556 14 H 3.822740 4.088521 3.215955 4.974643 5.530421 15 H 4.250816 4.804669 3.952192 4.952252 5.418489 16 H 4.852205 4.979478 3.552423 5.837129 6.132725 17 H 1.101476 2.006169 2.860258 2.221594 3.064649 11 12 13 14 15 11 H 0.000000 12 H 1.768608 0.000000 13 C 4.701852 5.761760 0.000000 14 H 4.897209 5.719527 1.091414 0.000000 15 H 4.544062 5.843383 1.086223 1.780762 0.000000 16 H 5.706154 6.758314 1.090548 1.758147 1.775962 17 H 2.446280 2.716524 3.351125 3.072614 3.605441 16 17 16 H 0.000000 17 H 4.368458 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1115428 1.5381943 1.3253244 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 307.8314432403 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.376405 1.539694 -0.449235 2 C 2 1.9255 1.100 1.337258 0.178038 -0.389140 3 C 3 1.9255 1.100 0.436034 -0.554111 -1.042678 4 H 4 1.4430 1.100 -0.291043 -0.094327 -1.697927 5 H 5 1.4430 1.100 0.393054 -1.623323 -0.898890 6 C 6 1.9255 1.100 -1.407499 0.558019 0.641751 7 O 7 1.7500 1.100 -1.263577 1.719681 0.326542 8 H 8 1.4430 1.100 0.469612 1.885978 -0.425523 9 C 9 1.9255 1.100 -2.455176 -0.322645 0.040574 10 H 10 1.4430 1.100 -2.652900 -0.026145 -0.987007 11 H 11 1.4430 1.100 -2.180939 -1.373652 0.094464 12 H 12 1.4430 1.100 -3.363626 -0.171629 0.627726 13 C 13 1.9255 1.100 2.393534 -0.368655 0.508700 14 H 14 1.4430 1.100 2.283330 0.062543 1.505248 15 H 15 1.4430 1.100 2.337526 -1.451715 0.569727 16 H 16 1.4430 1.100 3.376065 -0.078177 0.135135 17 H 17 1.4430 1.100 -0.788058 0.120425 1.440533 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.08D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002534 0.001399 0.002907 Rot= 1.000000 -0.000454 0.000003 0.000195 Ang= -0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5491827. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1350. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1020 374. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1350. Iteration 1 A^-1*A deviation from orthogonality is 1.19D-15 for 1333 1320. Error on total polarization charges = 0.01184 SCF Done: E(RM062X) = -346.959443778 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10781310D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64280 -19.63639 -10.64365 -10.60400 -10.54237 Alpha occ. eigenvalues -- -10.53318 -10.52179 -1.18979 -1.17315 -0.88190 Alpha occ. eigenvalues -- -0.85218 -0.79107 -0.67706 -0.66922 -0.58129 Alpha occ. eigenvalues -- -0.56345 -0.54725 -0.52786 -0.52455 -0.50662 Alpha occ. eigenvalues -- -0.47177 -0.46500 -0.45458 -0.43963 -0.43477 Alpha occ. eigenvalues -- -0.40231 -0.34670 -0.29830 Alpha virt. eigenvalues -- 0.00333 0.01557 0.02897 0.03294 0.03766 Alpha virt. eigenvalues -- 0.05580 0.06202 0.06279 0.07277 0.08069 Alpha virt. eigenvalues -- 0.08244 0.09776 0.10403 0.10724 0.12346 Alpha virt. eigenvalues -- 0.12601 0.13544 0.14547 0.14667 0.15093 Alpha virt. eigenvalues -- 0.16732 0.17023 0.18088 0.19143 0.19613 Alpha virt. eigenvalues -- 0.19705 0.21278 0.21601 0.22129 0.24135 Alpha virt. eigenvalues -- 0.24932 0.25344 0.25572 0.25910 0.26309 Alpha virt. eigenvalues -- 0.26491 0.27311 0.27907 0.28431 0.28777 Alpha virt. eigenvalues -- 0.29278 0.30044 0.30237 0.30496 0.31153 Alpha virt. eigenvalues -- 0.31374 0.31823 0.32210 0.32776 0.33591 Alpha virt. eigenvalues -- 0.33773 0.34487 0.35617 0.36483 0.37211 Alpha virt. eigenvalues -- 0.37326 0.37539 0.38134 0.38822 0.40042 Alpha virt. eigenvalues -- 0.40467 0.41204 0.41317 0.41607 0.42053 Alpha virt. eigenvalues -- 0.42885 0.43708 0.44261 0.44439 0.44949 Alpha virt. eigenvalues -- 0.45879 0.47632 0.47903 0.48533 0.49069 Alpha virt. eigenvalues -- 0.50169 0.50508 0.50976 0.51857 0.51977 Alpha virt. eigenvalues -- 0.52989 0.53642 0.54122 0.55066 0.55316 Alpha virt. eigenvalues -- 0.56645 0.57548 0.58160 0.59094 0.60176 Alpha virt. eigenvalues -- 0.60556 0.60916 0.61393 0.62984 0.64283 Alpha virt. eigenvalues -- 0.66574 0.66966 0.68271 0.68976 0.69049 Alpha virt. eigenvalues -- 0.69431 0.70992 0.71491 0.72051 0.72752 Alpha virt. eigenvalues -- 0.73488 0.73933 0.75434 0.75792 0.76721 Alpha virt. eigenvalues -- 0.77353 0.77788 0.78744 0.79173 0.79632 Alpha virt. eigenvalues -- 0.80489 0.81316 0.82417 0.84776 0.85491 Alpha virt. eigenvalues -- 0.86101 0.86851 0.87756 0.89358 0.91392 Alpha virt. eigenvalues -- 0.92003 0.94325 0.94970 0.97397 0.98642 Alpha virt. eigenvalues -- 0.99143 1.00918 1.03637 1.04717 1.05288 Alpha virt. eigenvalues -- 1.05917 1.07723 1.09899 1.09979 1.10310 Alpha virt. eigenvalues -- 1.11204 1.13326 1.15563 1.18288 1.20718 Alpha virt. eigenvalues -- 1.21555 1.22110 1.23071 1.24116 1.25205 Alpha virt. eigenvalues -- 1.27395 1.27477 1.28156 1.29141 1.30979 Alpha virt. eigenvalues -- 1.31514 1.32594 1.34894 1.36563 1.37413 Alpha virt. eigenvalues -- 1.38230 1.39065 1.39925 1.41999 1.43389 Alpha virt. eigenvalues -- 1.46040 1.47036 1.48524 1.50417 1.51320 Alpha virt. eigenvalues -- 1.54625 1.55034 1.57036 1.58243 1.60088 Alpha virt. eigenvalues -- 1.61573 1.62736 1.64766 1.66250 1.67352 Alpha virt. eigenvalues -- 1.67652 1.68841 1.68931 1.71300 1.72486 Alpha virt. eigenvalues -- 1.73762 1.79520 1.82282 1.86521 1.88980 Alpha virt. eigenvalues -- 1.89300 1.90882 1.91888 1.95302 1.98712 Alpha virt. eigenvalues -- 2.00301 2.00710 2.03725 2.07829 2.08544 Alpha virt. eigenvalues -- 2.10992 2.13945 2.15133 2.18356 2.21422 Alpha virt. eigenvalues -- 2.25430 2.27000 2.30307 2.32084 2.33212 Alpha virt. eigenvalues -- 2.36520 2.37215 2.44764 2.47598 2.49651 Alpha virt. eigenvalues -- 2.51654 2.60415 2.61677 2.64705 2.73624 Alpha virt. eigenvalues -- 2.76413 2.76925 2.79014 2.79640 2.81611 Alpha virt. eigenvalues -- 2.82145 2.83999 2.84881 2.86434 2.87929 Alpha virt. eigenvalues -- 2.89555 2.90986 2.91432 2.92497 2.94306 Alpha virt. eigenvalues -- 2.95587 2.96622 2.98342 2.99476 3.01544 Alpha virt. eigenvalues -- 3.03287 3.04067 3.06054 3.06989 3.07798 Alpha virt. eigenvalues -- 3.09974 3.11458 3.12715 3.14193 3.15631 Alpha virt. eigenvalues -- 3.18124 3.18834 3.21277 3.23106 3.24782 Alpha virt. eigenvalues -- 3.25364 3.26328 3.27115 3.28871 3.32811 Alpha virt. eigenvalues -- 3.34242 3.36071 3.37003 3.38400 3.40124 Alpha virt. eigenvalues -- 3.41785 3.43124 3.43722 3.45380 3.47246 Alpha virt. eigenvalues -- 3.48454 3.49878 3.50711 3.52587 3.54060 Alpha virt. eigenvalues -- 3.54663 3.55743 3.56915 3.57247 3.60091 Alpha virt. eigenvalues -- 3.61126 3.62605 3.65816 3.67035 3.68250 Alpha virt. eigenvalues -- 3.69117 3.71357 3.72110 3.72597 3.74978 Alpha virt. eigenvalues -- 3.76712 3.80212 3.80652 3.86250 3.87936 Alpha virt. eigenvalues -- 3.90348 3.91408 3.93235 3.93745 3.95539 Alpha virt. eigenvalues -- 3.98554 4.00937 4.01579 4.02900 4.05600 Alpha virt. eigenvalues -- 4.06864 4.07432 4.10312 4.11238 4.11576 Alpha virt. eigenvalues -- 4.12125 4.12560 4.14936 4.17062 4.17369 Alpha virt. eigenvalues -- 4.20813 4.21437 4.23165 4.24155 4.25706 Alpha virt. eigenvalues -- 4.29189 4.29967 4.31255 4.33577 4.34217 Alpha virt. eigenvalues -- 4.37969 4.38899 4.42226 4.43150 4.46270 Alpha virt. eigenvalues -- 4.48212 4.51003 4.54776 4.59356 4.60824 Alpha virt. eigenvalues -- 4.63615 4.68232 4.69993 4.71011 4.71622 Alpha virt. eigenvalues -- 4.74652 4.76039 4.77661 4.80666 4.85305 Alpha virt. eigenvalues -- 4.89814 4.93555 4.97470 4.97716 5.00342 Alpha virt. eigenvalues -- 5.02118 5.04347 5.10896 5.11787 5.13044 Alpha virt. eigenvalues -- 5.17192 5.20294 5.22934 5.24501 5.26671 Alpha virt. eigenvalues -- 5.27080 5.31738 5.33826 5.35759 5.37327 Alpha virt. eigenvalues -- 5.38303 5.40727 5.41696 5.43403 5.47118 Alpha virt. eigenvalues -- 5.48260 5.53671 5.57953 5.60787 5.63987 Alpha virt. eigenvalues -- 5.65202 5.66606 5.69990 5.71331 5.73773 Alpha virt. eigenvalues -- 5.85344 5.86759 6.18607 6.24490 6.28400 Alpha virt. eigenvalues -- 6.40948 6.49868 6.62610 6.65231 6.73148 Alpha virt. eigenvalues -- 6.75271 6.81184 6.84520 6.93528 6.98491 Alpha virt. eigenvalues -- 7.09502 7.22929 7.23377 7.43283 7.59704 Alpha virt. eigenvalues -- 23.21689 23.69607 23.75028 23.86285 23.92656 Alpha virt. eigenvalues -- 44.47181 44.59563 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.825813 -0.405689 0.125996 0.003017 -0.003114 0.005823 2 C -0.405689 6.862168 -0.989359 -0.052336 -0.092361 -0.020985 3 C 0.125996 -0.989359 7.226081 0.267935 0.505768 -0.020204 4 H 0.003017 -0.052336 0.267935 0.309987 0.011816 0.014089 5 H -0.003114 -0.092361 0.505768 0.011816 0.460253 -0.007285 6 C 0.005823 -0.020985 -0.020204 0.014089 -0.007285 5.195628 7 O 0.000755 0.028998 -0.012077 0.001466 -0.000284 0.044018 8 H 0.087292 0.112007 -0.140087 -0.003157 0.003321 0.011764 9 C -0.006518 0.007847 -0.043844 -0.008683 0.004582 -0.110654 10 H 0.001153 -0.006476 0.004602 -0.004069 0.000616 -0.041308 11 H -0.000207 0.008335 -0.025825 -0.003377 -0.003254 -0.055802 12 H -0.000103 0.001784 -0.000645 -0.001207 -0.000679 0.000600 13 C 0.017569 0.069457 -0.185308 0.014537 -0.020357 0.019544 14 H 0.010330 -0.066423 0.032190 0.000473 -0.001240 -0.014696 15 H 0.005022 -0.016651 -0.045019 -0.000209 -0.009908 0.001298 16 H -0.004087 -0.063698 0.004037 0.002854 -0.000657 0.003047 17 H -0.007338 0.051593 -0.050656 0.000270 -0.005152 0.371395 7 8 9 10 11 12 1 O 0.000755 0.087292 -0.006518 0.001153 -0.000207 -0.000103 2 C 0.028998 0.112007 0.007847 -0.006476 0.008335 0.001784 3 C -0.012077 -0.140087 -0.043844 0.004602 -0.025825 -0.000645 4 H 0.001466 -0.003157 -0.008683 -0.004069 -0.003377 -0.001207 5 H -0.000284 0.003321 0.004582 0.000616 -0.003254 -0.000679 6 C 0.044018 0.011764 -0.110654 -0.041308 -0.055802 0.000600 7 O 8.717518 -0.045459 -0.025148 -0.006613 0.002011 -0.001852 8 H -0.045459 0.590575 0.011131 0.000137 -0.000472 -0.000020 9 C -0.025148 0.011131 6.033338 0.411499 0.429098 0.337017 10 H -0.006613 0.000137 0.411499 0.364593 0.009909 0.016043 11 H 0.002011 -0.000472 0.429098 0.009909 0.387624 0.016278 12 H -0.001852 -0.000020 0.337017 0.016043 0.016278 0.301414 13 C 0.000549 -0.023253 0.003924 -0.000279 -0.000532 0.000135 14 H 0.003581 -0.012176 -0.002277 0.000038 -0.000161 0.000056 15 H -0.000917 -0.000722 0.000173 0.000041 0.000137 -0.000018 16 H 0.000276 0.006607 0.000429 0.000013 -0.000077 -0.000004 17 H -0.044065 0.009247 -0.058743 -0.005457 -0.012971 0.005298 13 14 15 16 17 1 O 0.017569 0.010330 0.005022 -0.004087 -0.007338 2 C 0.069457 -0.066423 -0.016651 -0.063698 0.051593 3 C -0.185308 0.032190 -0.045019 0.004037 -0.050656 4 H 0.014537 0.000473 -0.000209 0.002854 0.000270 5 H -0.020357 -0.001240 -0.009908 -0.000657 -0.005152 6 C 0.019544 -0.014696 0.001298 0.003047 0.371395 7 O 0.000549 0.003581 -0.000917 0.000276 -0.044065 8 H -0.023253 -0.012176 -0.000722 0.006607 0.009247 9 C 0.003924 -0.002277 0.000173 0.000429 -0.058743 10 H -0.000279 0.000038 0.000041 0.000013 -0.005457 11 H -0.000532 -0.000161 0.000137 -0.000077 -0.012971 12 H 0.000135 0.000056 -0.000018 -0.000004 0.005298 13 C 5.958061 0.402789 0.425712 0.400888 -0.009785 14 H 0.402789 0.375554 0.009733 0.006826 0.001343 15 H 0.425712 0.009733 0.363841 0.024858 -0.000755 16 H 0.400888 0.006826 0.024858 0.339017 -0.001056 17 H -0.009785 0.001343 -0.000755 -0.001056 0.510178 Mulliken charges: 1 1 O -0.655714 2 C 0.571788 3 C -0.653586 4 H 0.446595 5 H 0.157934 6 C 0.603727 7 O -0.662754 8 H 0.393265 9 C -0.983171 10 H 0.255557 11 H 0.249285 12 H 0.325902 13 C -1.073651 14 H 0.254058 15 H 0.243385 16 H 0.280728 17 H 0.246653 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.262450 2 C 0.571788 3 C -0.049057 6 C 0.850380 7 O -0.662754 9 C -0.152427 13 C -0.295481 Electronic spatial extent (au): = 995.0500 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9125 Y= -3.8486 Z= 1.2665 Tot= 4.4803 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0304 YY= -50.0312 ZZ= -43.7677 XY= 0.3086 XZ= 1.6115 YZ= -0.7775 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9127 YY= -5.0881 ZZ= 1.1754 XY= 0.3086 XZ= 1.6115 YZ= -0.7775 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.7848 YYY= -54.9988 ZZZ= 10.2605 XYY= -0.7035 XXY= -25.1272 XXZ= 8.4075 XZZ= -8.1125 YZZ= -12.2917 YYZ= 0.2449 XYZ= 1.3458 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -788.8179 YYYY= -304.6934 ZZZZ= -161.4359 XXXY= 11.3072 XXXZ= 11.5866 YYYX= 18.1281 YYYZ= -13.7010 ZZZX= 26.6249 ZZZY= -9.7369 XXYY= -216.5813 XXZZ= -166.6377 YYZZ= -80.2729 XXYZ= -1.1263 YYXZ= 11.2340 ZZXY= 4.4019 N-N= 3.078314432403D+02 E-N=-1.426128207269D+03 KE= 3.453479066436D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 88.595 6.216 91.151 5.672 2.485 77.590 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000368414 -0.000154971 0.000691137 2 6 0.000614740 -0.000214533 -0.000068507 3 6 0.000929407 -0.000181057 -0.000625243 4 1 0.000758584 -0.000090453 -0.000411496 5 1 0.001822722 -0.000284509 -0.001771141 6 6 -0.001545959 0.000798844 0.000887900 7 8 -0.001401688 0.000681627 0.000496683 8 1 0.000843138 -0.000138776 -0.002227806 9 6 -0.000882996 0.000188463 0.000569223 10 1 -0.000804426 0.000250958 0.000547779 11 1 0.000272228 0.000509007 0.000380004 12 1 -0.001267440 -0.001101209 0.000202492 13 6 0.000555428 -0.000345613 -0.000045858 14 1 0.000164556 -0.000523323 -0.000029224 15 1 0.000638665 -0.000355918 -0.000189441 16 1 0.000669002 -0.000213131 0.000353538 17 1 -0.001734375 0.001174594 0.001239962 ------------------------------------------------------------------- Cartesian Forces: Max 0.002227806 RMS 0.000830368 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 40 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 1.59898 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.381261 1.537905 -0.442436 2 6 0 1.342477 0.175985 -0.389342 3 6 0 0.444386 -0.555193 -1.048050 4 1 0 -0.284177 -0.094876 -1.701457 5 1 0 0.409226 -1.626047 -0.914491 6 6 0 -1.421242 0.565425 0.649293 7 8 0 -1.275861 1.725372 0.330211 8 1 0 0.474960 1.885057 -0.445895 9 6 0 -2.462725 -0.320916 0.045281 10 1 0 -2.660474 -0.023919 -0.982111 11 1 0 -2.178538 -1.369436 0.097649 12 1 0 -3.374686 -0.181262 0.630162 13 6 0 2.398602 -0.371773 0.508297 14 1 0 2.285185 0.057412 1.505279 15 1 0 2.343390 -1.454968 0.567621 16 1 0 3.382065 -0.079964 0.138155 17 1 0 -0.803848 0.131199 1.451833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.363506 0.000000 3 C 2.371827 1.332324 0.000000 4 H 2.650433 2.107372 1.081497 0.000000 5 H 3.343394 2.096202 1.079724 1.855965 0.000000 6 C 3.160951 2.978014 2.759950 2.693499 3.255546 7 O 2.773523 3.126348 3.171724 2.902485 3.952318 8 H 0.970520 1.917475 2.513632 2.464317 3.542846 9 C 4.297594 3.862043 3.114732 2.801475 3.297368 10 H 4.366482 4.051538 3.150676 2.483805 3.463300 11 H 4.627796 3.875956 2.975794 2.906869 2.790483 12 H 5.169626 4.839282 4.188261 3.872358 4.334899 13 C 2.363418 1.490367 2.504959 3.486687 2.748663 14 H 2.608166 2.119515 3.206761 4.111930 3.494072 15 H 3.301998 2.139535 2.650699 3.728628 2.442727 16 H 2.637764 2.122187 3.203573 4.101917 3.512294 17 H 3.215863 2.828187 2.877262 3.203812 3.187311 6 7 8 9 10 6 C 0.000000 7 O 1.211786 0.000000 8 H 2.556647 1.921774 0.000000 9 C 1.495031 2.382672 3.706422 0.000000 10 H 2.131783 2.588312 3.709806 1.087587 0.000000 11 H 2.149766 3.232143 4.234172 1.087612 1.791246 12 H 2.091376 2.851367 4.499705 1.092365 1.770389 13 C 3.935661 4.234550 3.115150 4.883592 5.285506 14 H 3.837758 4.104135 3.228666 4.981704 5.536539 15 H 4.273302 4.823889 3.959041 4.965647 5.430306 16 H 4.873350 4.999240 3.557201 5.850492 6.145764 17 H 1.101726 2.005548 2.883182 2.221412 3.065160 11 12 13 14 15 11 H 0.000000 12 H 1.768078 0.000000 13 C 4.702570 5.777716 0.000000 14 H 4.893070 5.732097 1.091346 0.000000 15 H 4.547089 5.858552 1.086222 1.780416 0.000000 16 H 5.708299 6.775398 1.090577 1.758137 1.775929 17 H 2.444482 2.716981 3.376229 3.090376 3.633574 16 17 16 H 0.000000 17 H 4.392289 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0989282 1.5254385 1.3155161 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 307.1942455769 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.381261 1.537905 -0.442436 2 C 2 1.9255 1.100 1.342477 0.175985 -0.389342 3 C 3 1.9255 1.100 0.444386 -0.555193 -1.048050 4 H 4 1.4430 1.100 -0.284177 -0.094876 -1.701457 5 H 5 1.4430 1.100 0.409226 -1.626047 -0.914491 6 C 6 1.9255 1.100 -1.421242 0.565425 0.649293 7 O 7 1.7500 1.100 -1.275861 1.725372 0.330211 8 H 8 1.4430 1.100 0.474960 1.885057 -0.445895 9 C 9 1.9255 1.100 -2.462725 -0.320916 0.045281 10 H 10 1.4430 1.100 -2.660474 -0.023919 -0.982111 11 H 11 1.4430 1.100 -2.178538 -1.369436 0.097649 12 H 12 1.4430 1.100 -3.374686 -0.181262 0.630162 13 C 13 1.9255 1.100 2.398602 -0.371773 0.508297 14 H 14 1.4430 1.100 2.285185 0.057412 1.505279 15 H 15 1.4430 1.100 2.343390 -1.454968 0.567621 16 H 16 1.4430 1.100 3.382065 -0.079964 0.138155 17 H 17 1.4430 1.100 -0.803848 0.131199 1.451833 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.11D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002459 0.001374 0.002908 Rot= 1.000000 -0.000444 0.000101 0.000178 Ang= -0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5508075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1354. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1219 1086. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1354. Iteration 1 A^-1*A deviation from orthogonality is 1.35D-15 for 1305 1120. Error on total polarization charges = 0.01182 SCF Done: E(RM062X) = -346.960003030 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10207737D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64363 -19.63647 -10.64337 -10.60405 -10.54229 Alpha occ. eigenvalues -- -10.53320 -10.52154 -1.18954 -1.17381 -0.88173 Alpha occ. eigenvalues -- -0.85201 -0.79096 -0.67684 -0.66947 -0.58053 Alpha occ. eigenvalues -- -0.56373 -0.54695 -0.52760 -0.52450 -0.50673 Alpha occ. eigenvalues -- -0.47136 -0.46487 -0.45447 -0.43973 -0.43468 Alpha occ. eigenvalues -- -0.40397 -0.34634 -0.29800 Alpha virt. eigenvalues -- 0.00342 0.01551 0.02904 0.03299 0.03757 Alpha virt. eigenvalues -- 0.05581 0.06188 0.06275 0.07281 0.08054 Alpha virt. eigenvalues -- 0.08239 0.09757 0.10398 0.10711 0.12336 Alpha virt. eigenvalues -- 0.12578 0.13507 0.14537 0.14685 0.15060 Alpha virt. eigenvalues -- 0.16730 0.16995 0.18084 0.19091 0.19586 Alpha virt. eigenvalues -- 0.19640 0.21231 0.21580 0.22084 0.24081 Alpha virt. eigenvalues -- 0.24916 0.25308 0.25574 0.25898 0.26280 Alpha virt. eigenvalues -- 0.26467 0.27245 0.27831 0.28414 0.28750 Alpha virt. eigenvalues -- 0.29245 0.30029 0.30242 0.30484 0.31136 Alpha virt. eigenvalues -- 0.31287 0.31800 0.32177 0.32780 0.33552 Alpha virt. eigenvalues -- 0.33733 0.34461 0.35568 0.36452 0.37184 Alpha virt. eigenvalues -- 0.37254 0.37500 0.38113 0.38778 0.40001 Alpha virt. eigenvalues -- 0.40403 0.41130 0.41267 0.41567 0.42026 Alpha virt. eigenvalues -- 0.42816 0.43646 0.44261 0.44392 0.44921 Alpha virt. eigenvalues -- 0.45798 0.47555 0.47907 0.48445 0.49027 Alpha virt. eigenvalues -- 0.50098 0.50366 0.50865 0.51792 0.51904 Alpha virt. eigenvalues -- 0.52940 0.53558 0.53966 0.55006 0.55228 Alpha virt. eigenvalues -- 0.56645 0.57544 0.58151 0.59067 0.60107 Alpha virt. eigenvalues -- 0.60395 0.60857 0.61340 0.62973 0.64268 Alpha virt. eigenvalues -- 0.66514 0.66827 0.68380 0.68891 0.69005 Alpha virt. eigenvalues -- 0.69426 0.70853 0.71483 0.72032 0.72665 Alpha virt. eigenvalues -- 0.73444 0.73966 0.75307 0.75726 0.76691 Alpha virt. eigenvalues -- 0.77302 0.77779 0.78638 0.79184 0.79488 Alpha virt. eigenvalues -- 0.80397 0.81165 0.82290 0.84809 0.85441 Alpha virt. eigenvalues -- 0.85894 0.86764 0.87605 0.89313 0.91405 Alpha virt. eigenvalues -- 0.91972 0.94248 0.95075 0.97334 0.98767 Alpha virt. eigenvalues -- 0.98888 1.00734 1.03612 1.04716 1.05320 Alpha virt. eigenvalues -- 1.05838 1.07462 1.09769 1.09856 1.10261 Alpha virt. eigenvalues -- 1.11137 1.13400 1.15567 1.18381 1.20555 Alpha virt. eigenvalues -- 1.21532 1.21813 1.22963 1.24048 1.25231 Alpha virt. eigenvalues -- 1.27312 1.27382 1.28140 1.28968 1.30634 Alpha virt. eigenvalues -- 1.31495 1.32542 1.34672 1.36332 1.37482 Alpha virt. eigenvalues -- 1.38080 1.38853 1.39809 1.42039 1.43257 Alpha virt. eigenvalues -- 1.45912 1.46778 1.48309 1.50380 1.51228 Alpha virt. eigenvalues -- 1.54529 1.55108 1.57024 1.58215 1.59982 Alpha virt. eigenvalues -- 1.61536 1.62608 1.64683 1.66204 1.67154 Alpha virt. eigenvalues -- 1.67576 1.68839 1.68955 1.71219 1.72357 Alpha virt. eigenvalues -- 1.73442 1.79473 1.82286 1.86445 1.88885 Alpha virt. eigenvalues -- 1.89278 1.90767 1.91896 1.95188 1.98215 Alpha virt. eigenvalues -- 2.00117 2.00484 2.03758 2.07633 2.08563 Alpha virt. eigenvalues -- 2.10813 2.13795 2.14767 2.18340 2.21317 Alpha virt. eigenvalues -- 2.24885 2.26956 2.30268 2.31996 2.33208 Alpha virt. eigenvalues -- 2.36346 2.37236 2.44831 2.47240 2.49747 Alpha virt. eigenvalues -- 2.51433 2.60343 2.61484 2.64667 2.73641 Alpha virt. eigenvalues -- 2.76322 2.76745 2.78819 2.79781 2.81482 Alpha virt. eigenvalues -- 2.81952 2.83971 2.84841 2.86403 2.87925 Alpha virt. eigenvalues -- 2.89595 2.90874 2.91281 2.92411 2.94221 Alpha virt. eigenvalues -- 2.95588 2.96636 2.98243 2.99617 3.01524 Alpha virt. eigenvalues -- 3.03146 3.03946 3.05918 3.06872 3.07561 Alpha virt. eigenvalues -- 3.09938 3.11347 3.12772 3.14183 3.15420 Alpha virt. eigenvalues -- 3.17895 3.18847 3.21013 3.22945 3.24656 Alpha virt. eigenvalues -- 3.24816 3.26299 3.26881 3.28600 3.32602 Alpha virt. eigenvalues -- 3.33903 3.35902 3.36951 3.38149 3.39940 Alpha virt. eigenvalues -- 3.41432 3.43200 3.43633 3.45244 3.47109 Alpha virt. eigenvalues -- 3.48377 3.49692 3.50518 3.52443 3.53620 Alpha virt. eigenvalues -- 3.54563 3.55561 3.56692 3.57003 3.59815 Alpha virt. eigenvalues -- 3.60807 3.62622 3.65472 3.66421 3.68179 Alpha virt. eigenvalues -- 3.69033 3.71255 3.72051 3.72432 3.74960 Alpha virt. eigenvalues -- 3.76530 3.79977 3.80280 3.86038 3.87779 Alpha virt. eigenvalues -- 3.89935 3.91263 3.93067 3.93630 3.95428 Alpha virt. eigenvalues -- 3.98421 4.00837 4.01411 4.02695 4.05570 Alpha virt. eigenvalues -- 4.06707 4.07523 4.10329 4.11355 4.11462 Alpha virt. eigenvalues -- 4.12140 4.12603 4.14921 4.16749 4.17037 Alpha virt. eigenvalues -- 4.20652 4.21114 4.22882 4.23784 4.25669 Alpha virt. eigenvalues -- 4.29137 4.29791 4.31275 4.33402 4.33820 Alpha virt. eigenvalues -- 4.37426 4.38668 4.42149 4.42803 4.46155 Alpha virt. eigenvalues -- 4.48053 4.51237 4.54750 4.59187 4.60913 Alpha virt. eigenvalues -- 4.63437 4.68118 4.69976 4.70891 4.71564 Alpha virt. eigenvalues -- 4.74402 4.75973 4.77572 4.80418 4.85269 Alpha virt. eigenvalues -- 4.89605 4.93776 4.97304 4.97440 5.00175 Alpha virt. eigenvalues -- 5.01909 5.04520 5.10897 5.11839 5.13000 Alpha virt. eigenvalues -- 5.17103 5.20250 5.22735 5.24349 5.26648 Alpha virt. eigenvalues -- 5.27066 5.31545 5.33645 5.35754 5.36856 Alpha virt. eigenvalues -- 5.38056 5.40552 5.41535 5.43309 5.46892 Alpha virt. eigenvalues -- 5.48153 5.53422 5.57895 5.60764 5.64013 Alpha virt. eigenvalues -- 5.65190 5.66523 5.69927 5.71242 5.73324 Alpha virt. eigenvalues -- 5.85740 5.86585 6.18821 6.24418 6.27442 Alpha virt. eigenvalues -- 6.40986 6.49668 6.61869 6.65531 6.73379 Alpha virt. eigenvalues -- 6.75324 6.80429 6.84503 6.92975 6.97909 Alpha virt. eigenvalues -- 7.09340 7.22699 7.23367 7.43020 7.59473 Alpha virt. eigenvalues -- 23.21471 23.69181 23.74930 23.85966 23.92536 Alpha virt. eigenvalues -- 44.46891 44.59298 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.820826 -0.397558 0.124649 0.003339 -0.003107 0.006368 2 C -0.397558 6.833969 -0.979822 -0.053471 -0.091730 -0.021943 3 C 0.124649 -0.979822 7.200298 0.275141 0.505959 -0.018580 4 H 0.003339 -0.053471 0.275141 0.313232 0.011519 0.013139 5 H -0.003107 -0.091730 0.505959 0.011519 0.461152 -0.006864 6 C 0.006368 -0.021943 -0.018580 0.013139 -0.006864 5.189277 7 O -0.000315 0.027608 -0.012955 0.001227 -0.000280 0.051131 8 H 0.086951 0.114392 -0.140715 -0.003375 0.003008 0.009955 9 C -0.005996 0.007546 -0.038131 -0.009315 0.004700 -0.105809 10 H 0.001144 -0.006194 0.004262 -0.004053 0.000660 -0.039645 11 H -0.000366 0.008546 -0.027235 -0.003328 -0.003428 -0.057321 12 H -0.000076 0.001649 -0.000209 -0.001277 -0.000574 -0.000386 13 C 0.013576 0.073482 -0.185548 0.013870 -0.019723 0.018942 14 H 0.009955 -0.067443 0.033937 0.000497 -0.001224 -0.013876 15 H 0.004788 -0.015085 -0.045460 -0.000235 -0.010123 0.001206 16 H -0.003341 -0.064144 0.002944 0.002784 -0.000661 0.002872 17 H -0.006652 0.050495 -0.046733 0.000087 -0.004695 0.371249 7 8 9 10 11 12 1 O -0.000315 0.086951 -0.005996 0.001144 -0.000366 -0.000076 2 C 0.027608 0.114392 0.007546 -0.006194 0.008546 0.001649 3 C -0.012955 -0.140715 -0.038131 0.004262 -0.027235 -0.000209 4 H 0.001227 -0.003375 -0.009315 -0.004053 -0.003328 -0.001277 5 H -0.000280 0.003008 0.004700 0.000660 -0.003428 -0.000574 6 C 0.051131 0.009955 -0.105809 -0.039645 -0.057321 -0.000386 7 O 8.703560 -0.040226 -0.025676 -0.006609 0.002278 -0.001484 8 H -0.040226 0.588334 0.010796 0.000060 -0.000351 -0.000056 9 C -0.025676 0.010796 6.018180 0.410607 0.430178 0.338006 10 H -0.006609 0.000060 0.410607 0.365609 0.009201 0.016276 11 H 0.002278 -0.000351 0.430178 0.009201 0.391694 0.016056 12 H -0.001484 -0.000056 0.338006 0.016276 0.016056 0.301250 13 C 0.000421 -0.021577 0.003756 -0.000284 -0.000449 0.000111 14 H 0.003499 -0.012043 -0.002140 0.000039 -0.000187 0.000055 15 H -0.000879 -0.000758 0.000153 0.000039 0.000130 -0.000015 16 H 0.000272 0.006355 0.000404 0.000012 -0.000072 -0.000004 17 H -0.042950 0.008436 -0.059304 -0.005268 -0.012970 0.004889 13 14 15 16 17 1 O 0.013576 0.009955 0.004788 -0.003341 -0.006652 2 C 0.073482 -0.067443 -0.015085 -0.064144 0.050495 3 C -0.185548 0.033937 -0.045460 0.002944 -0.046733 4 H 0.013870 0.000497 -0.000235 0.002784 0.000087 5 H -0.019723 -0.001224 -0.010123 -0.000661 -0.004695 6 C 0.018942 -0.013876 0.001206 0.002872 0.371249 7 O 0.000421 0.003499 -0.000879 0.000272 -0.042950 8 H -0.021577 -0.012043 -0.000758 0.006355 0.008436 9 C 0.003756 -0.002140 0.000153 0.000404 -0.059304 10 H -0.000284 0.000039 0.000039 0.000012 -0.005268 11 H -0.000449 -0.000187 0.000130 -0.000072 -0.012970 12 H 0.000111 0.000055 -0.000015 -0.000004 0.004889 13 C 5.956863 0.401817 0.424699 0.402803 -0.009495 14 H 0.401817 0.376016 0.009097 0.007239 0.001432 15 H 0.424699 0.009097 0.364244 0.024658 -0.000721 16 H 0.402803 0.007239 0.024658 0.339107 -0.001037 17 H -0.009495 0.001432 -0.000721 -0.001037 0.508794 Mulliken charges: 1 1 O -0.654184 2 C 0.579702 3 C -0.651802 4 H 0.440218 5 H 0.155411 6 C 0.600287 7 O -0.658623 8 H 0.390815 9 C -0.977956 10 H 0.254142 11 H 0.247621 12 H 0.325790 13 C -1.073263 14 H 0.253330 15 H 0.244261 16 H 0.279809 17 H 0.244442 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.263369 2 C 0.579702 3 C -0.056173 6 C 0.844729 7 O -0.658623 9 C -0.150403 13 C -0.295863 Electronic spatial extent (au): = 1000.9502 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9026 Y= -3.8250 Z= 1.2243 Tot= 4.4440 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0144 YY= -50.0184 ZZ= -43.7158 XY= 0.3379 XZ= 1.5613 YZ= -0.8767 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9018 YY= -5.1022 ZZ= 1.2004 XY= 0.3379 XZ= 1.5613 YZ= -0.8767 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.7850 YYY= -55.0924 ZZZ= 10.0566 XYY= -0.4552 XXY= -25.2786 XXZ= 8.4483 XZZ= -8.0996 YZZ= -12.2283 YYZ= -0.1161 XYZ= 1.2983 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -794.1140 YYYY= -305.5979 ZZZZ= -162.3543 XXXY= 12.5819 XXXZ= 12.3872 YYYX= 19.4078 YYYZ= -14.6175 ZZZX= 27.4800 ZZZY= -10.2948 XXYY= -217.9429 XXZZ= -167.8514 YYZZ= -80.3123 XXYZ= -1.3947 YYXZ= 11.3801 ZZXY= 4.8011 N-N= 3.071942455769D+02 E-N=-1.424852115305D+03 KE= 3.453416479829D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 88.286 6.312 91.195 5.877 2.440 77.647 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000143169 -0.000019508 0.000747490 2 6 0.000555874 -0.000153656 -0.000001651 3 6 0.000826525 -0.000176723 -0.000508889 4 1 0.000701778 -0.000037910 -0.000339742 5 1 0.001595501 -0.000160535 -0.001539555 6 6 -0.001334951 0.000677732 0.000719402 7 8 -0.001220045 0.000582294 0.000293738 8 1 0.001070393 -0.000318742 -0.002085231 9 6 -0.000786619 0.000138628 0.000509029 10 1 -0.000791389 0.000221599 0.000482903 11 1 0.000216305 0.000466576 0.000294669 12 1 -0.000979684 -0.000951539 0.000244935 13 6 0.000510183 -0.000321216 -0.000022700 14 1 0.000224823 -0.000559875 0.000024556 15 1 0.000599029 -0.000332006 -0.000245881 16 1 0.000582879 -0.000168835 0.000286580 17 1 -0.001627435 0.001113717 0.001140347 ------------------------------------------------------------------- Cartesian Forces: Max 0.002085231 RMS 0.000749966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 40 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 1.69893 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.385219 1.536156 -0.434519 2 6 0 1.347543 0.174123 -0.388903 3 6 0 0.452688 -0.556049 -1.052994 4 1 0 -0.277114 -0.095024 -1.704681 5 1 0 0.425051 -1.628292 -0.929579 6 6 0 -1.434695 0.572703 0.656070 7 8 0 -1.287930 1.730784 0.332424 8 1 0 0.480176 1.883474 -0.466970 9 6 0 -2.470071 -0.319349 0.049736 10 1 0 -2.668791 -0.021741 -0.977256 11 1 0 -2.176324 -1.365354 0.100388 12 1 0 -3.384559 -0.190601 0.633386 13 6 0 2.403812 -0.374956 0.508009 14 1 0 2.287784 0.051377 1.505835 15 1 0 2.349546 -1.458338 0.564735 16 1 0 3.387938 -0.081492 0.140886 17 1 0 -0.820272 0.142582 1.463432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.363317 0.000000 3 C 2.372645 1.332266 0.000000 4 H 2.652812 2.107896 1.081597 0.000000 5 H 3.343761 2.095715 1.079677 1.855999 0.000000 6 C 3.173254 2.998614 2.785173 2.712747 3.288969 7 O 2.787796 3.144714 3.190413 2.916354 3.976223 8 H 0.969941 1.918411 2.509073 2.453542 3.542534 9 C 4.305886 3.874286 3.132819 2.817331 3.324773 10 H 4.376826 4.063922 3.167783 2.500927 3.486422 11 H 4.624875 3.876472 2.982778 2.911874 2.810181 12 H 5.183907 4.854986 4.207361 3.889975 4.361529 13 C 2.361829 1.490517 2.505276 3.487367 2.748274 14 H 2.604643 2.118762 3.206891 4.111879 3.496041 15 H 3.300823 2.139711 2.651272 3.729373 2.442446 16 H 2.637946 2.123494 3.204099 4.103524 3.509585 17 H 3.226214 2.851590 2.905324 3.223107 3.226969 6 7 8 9 10 6 C 0.000000 7 O 1.211379 0.000000 8 H 2.577997 1.946418 0.000000 9 C 1.495126 2.383362 3.717979 0.000000 10 H 2.131692 2.587157 3.715673 1.087553 0.000000 11 H 2.148222 3.229420 4.234828 1.087648 1.791406 12 H 2.094067 2.859747 4.522029 1.092480 1.770594 13 C 3.956528 4.253696 3.122733 4.895696 5.297365 14 H 3.853664 4.121047 3.242836 4.989473 5.544251 15 H 4.295806 4.843109 3.965686 4.979079 5.442909 16 H 4.893994 5.018443 3.561693 5.863544 6.159365 17 H 1.101976 2.005061 2.906599 2.221205 3.066102 11 12 13 14 15 11 H 0.000000 12 H 1.767473 0.000000 13 C 4.703688 5.792662 0.000000 14 H 4.889853 5.744144 1.091274 0.000000 15 H 4.550578 5.872975 1.086223 1.780091 0.000000 16 H 5.710600 6.791257 1.090598 1.758147 1.775841 17 H 2.443488 2.715797 3.402263 3.109683 3.663107 16 17 16 H 0.000000 17 H 4.416828 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0882520 1.5133197 1.3061319 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 306.6000107408 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.385219 1.536156 -0.434519 2 C 2 1.9255 1.100 1.347543 0.174123 -0.388903 3 C 3 1.9255 1.100 0.452688 -0.556049 -1.052994 4 H 4 1.4430 1.100 -0.277114 -0.095024 -1.704681 5 H 5 1.4430 1.100 0.425051 -1.628292 -0.929579 6 C 6 1.9255 1.100 -1.434695 0.572703 0.656070 7 O 7 1.7500 1.100 -1.287930 1.730784 0.332424 8 H 8 1.4430 1.100 0.480176 1.883474 -0.466970 9 C 9 1.9255 1.100 -2.470071 -0.319349 0.049736 10 H 10 1.4430 1.100 -2.668791 -0.021741 -0.977256 11 H 11 1.4430 1.100 -2.176324 -1.365354 0.100388 12 H 12 1.4430 1.100 -3.384559 -0.190601 0.633386 13 C 13 1.9255 1.100 2.403812 -0.374956 0.508009 14 H 14 1.4430 1.100 2.287784 0.051377 1.505835 15 H 15 1.4430 1.100 2.349546 -1.458338 0.564735 16 H 16 1.4430 1.100 3.387938 -0.081492 0.140886 17 H 17 1.4430 1.100 -0.820272 0.142582 1.463432 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.14D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002521 0.001330 0.002880 Rot= 1.000000 -0.000416 0.000187 0.000150 Ang= -0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5565132. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 1.37D-15 for 1344 1343. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1262 1225. Error on total polarization charges = 0.01180 SCF Done: E(RM062X) = -346.960503626 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.96811424D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64445 -19.63648 -10.64307 -10.60411 -10.54218 Alpha occ. eigenvalues -- -10.53323 -10.52127 -1.18930 -1.17452 -0.88160 Alpha occ. eigenvalues -- -0.85185 -0.79088 -0.67667 -0.66974 -0.57980 Alpha occ. eigenvalues -- -0.56399 -0.54672 -0.52737 -0.52441 -0.50684 Alpha occ. eigenvalues -- -0.47096 -0.46473 -0.45437 -0.43984 -0.43453 Alpha occ. eigenvalues -- -0.40575 -0.34596 -0.29765 Alpha virt. eigenvalues -- 0.00355 0.01546 0.02912 0.03305 0.03747 Alpha virt. eigenvalues -- 0.05583 0.06175 0.06272 0.07285 0.08039 Alpha virt. eigenvalues -- 0.08235 0.09738 0.10395 0.10699 0.12326 Alpha virt. eigenvalues -- 0.12555 0.13469 0.14527 0.14708 0.15029 Alpha virt. eigenvalues -- 0.16730 0.16967 0.18082 0.19037 0.19559 Alpha virt. eigenvalues -- 0.19584 0.21182 0.21559 0.22044 0.24024 Alpha virt. eigenvalues -- 0.24901 0.25274 0.25573 0.25886 0.26253 Alpha virt. eigenvalues -- 0.26443 0.27182 0.27760 0.28395 0.28732 Alpha virt. eigenvalues -- 0.29212 0.30013 0.30248 0.30471 0.31100 Alpha virt. eigenvalues -- 0.31218 0.31777 0.32148 0.32784 0.33515 Alpha virt. eigenvalues -- 0.33695 0.34438 0.35523 0.36422 0.37141 Alpha virt. eigenvalues -- 0.37207 0.37462 0.38091 0.38739 0.39955 Alpha virt. eigenvalues -- 0.40329 0.41056 0.41223 0.41521 0.42006 Alpha virt. eigenvalues -- 0.42758 0.43579 0.44260 0.44347 0.44894 Alpha virt. eigenvalues -- 0.45733 0.47466 0.47923 0.48356 0.48988 Alpha virt. eigenvalues -- 0.50007 0.50217 0.50766 0.51710 0.51863 Alpha virt. eigenvalues -- 0.52900 0.53472 0.53808 0.54926 0.55168 Alpha virt. eigenvalues -- 0.56648 0.57554 0.58138 0.59034 0.60015 Alpha virt. eigenvalues -- 0.60274 0.60792 0.61302 0.62977 0.64261 Alpha virt. eigenvalues -- 0.66439 0.66685 0.68483 0.68812 0.68973 Alpha virt. eigenvalues -- 0.69419 0.70708 0.71491 0.72008 0.72579 Alpha virt. eigenvalues -- 0.73402 0.74008 0.75172 0.75642 0.76667 Alpha virt. eigenvalues -- 0.77229 0.77773 0.78486 0.79192 0.79383 Alpha virt. eigenvalues -- 0.80296 0.81039 0.82176 0.84779 0.85398 Alpha virt. eigenvalues -- 0.85708 0.86712 0.87494 0.89254 0.91372 Alpha virt. eigenvalues -- 0.92013 0.94172 0.95189 0.97265 0.98661 Alpha virt. eigenvalues -- 0.98892 1.00517 1.03591 1.04707 1.05283 Alpha virt. eigenvalues -- 1.05818 1.07170 1.09583 1.09669 1.10410 Alpha virt. eigenvalues -- 1.11079 1.13473 1.15586 1.18495 1.20372 Alpha virt. eigenvalues -- 1.21469 1.21586 1.22867 1.23979 1.25288 Alpha virt. eigenvalues -- 1.27170 1.27314 1.28196 1.28783 1.30304 Alpha virt. eigenvalues -- 1.31496 1.32499 1.34457 1.36087 1.37554 Alpha virt. eigenvalues -- 1.37926 1.38665 1.39718 1.42069 1.43114 Alpha virt. eigenvalues -- 1.45777 1.46551 1.48121 1.50280 1.51204 Alpha virt. eigenvalues -- 1.54415 1.55205 1.57000 1.58235 1.59889 Alpha virt. eigenvalues -- 1.61472 1.62514 1.64597 1.66175 1.66939 Alpha virt. eigenvalues -- 1.67497 1.68785 1.69041 1.71141 1.72189 Alpha virt. eigenvalues -- 1.73154 1.79423 1.82305 1.86367 1.88805 Alpha virt. eigenvalues -- 1.89268 1.90654 1.91896 1.94998 1.97673 Alpha virt. eigenvalues -- 1.99901 2.00379 2.03839 2.07478 2.08616 Alpha virt. eigenvalues -- 2.10648 2.13649 2.14395 2.18348 2.21275 Alpha virt. eigenvalues -- 2.24394 2.26858 2.30196 2.31919 2.33259 Alpha virt. eigenvalues -- 2.36141 2.37215 2.44928 2.46871 2.49845 Alpha virt. eigenvalues -- 2.51211 2.60282 2.61308 2.64633 2.73673 Alpha virt. eigenvalues -- 2.76274 2.76517 2.78695 2.79942 2.81366 Alpha virt. eigenvalues -- 2.81784 2.83926 2.84807 2.86342 2.87900 Alpha virt. eigenvalues -- 2.89643 2.90713 2.91201 2.92329 2.94116 Alpha virt. eigenvalues -- 2.95630 2.96670 2.98166 2.99787 3.01469 Alpha virt. eigenvalues -- 3.03042 3.03812 3.05806 3.06767 3.07344 Alpha virt. eigenvalues -- 3.09913 3.11212 3.12826 3.14175 3.15194 Alpha virt. eigenvalues -- 3.17661 3.18736 3.20857 3.22806 3.24370 Alpha virt. eigenvalues -- 3.24592 3.26315 3.26675 3.28346 3.32361 Alpha virt. eigenvalues -- 3.33574 3.35717 3.36896 3.37912 3.39752 Alpha virt. eigenvalues -- 3.41083 3.43100 3.43654 3.45179 3.47010 Alpha virt. eigenvalues -- 3.48326 3.49483 3.50414 3.52310 3.53208 Alpha virt. eigenvalues -- 3.54418 3.55408 3.56377 3.56896 3.59532 Alpha virt. eigenvalues -- 3.60488 3.62678 3.65160 3.65818 3.68012 Alpha virt. eigenvalues -- 3.68954 3.71141 3.71953 3.72391 3.75059 Alpha virt. eigenvalues -- 3.76425 3.79724 3.79922 3.85887 3.87638 Alpha virt. eigenvalues -- 3.89552 3.91174 3.92890 3.93537 3.95336 Alpha virt. eigenvalues -- 3.98271 4.00735 4.01279 4.02521 4.05495 Alpha virt. eigenvalues -- 4.06566 4.07606 4.10352 4.11206 4.11563 Alpha virt. eigenvalues -- 4.12175 4.12650 4.14888 4.16383 4.16695 Alpha virt. eigenvalues -- 4.20447 4.20876 4.22569 4.23523 4.25648 Alpha virt. eigenvalues -- 4.29048 4.29625 4.31296 4.33285 4.33433 Alpha virt. eigenvalues -- 4.36925 4.38437 4.42008 4.42605 4.46057 Alpha virt. eigenvalues -- 4.47896 4.51485 4.54722 4.59085 4.61008 Alpha virt. eigenvalues -- 4.63257 4.68012 4.69963 4.70726 4.71580 Alpha virt. eigenvalues -- 4.74214 4.75926 4.77486 4.80242 4.85227 Alpha virt. eigenvalues -- 4.89438 4.93993 4.97057 4.97300 5.00026 Alpha virt. eigenvalues -- 5.01744 5.04718 5.10830 5.11919 5.12942 Alpha virt. eigenvalues -- 5.17048 5.20209 5.22570 5.24246 5.26616 Alpha virt. eigenvalues -- 5.27087 5.31371 5.33484 5.35760 5.36409 Alpha virt. eigenvalues -- 5.37851 5.40390 5.41395 5.43255 5.46700 Alpha virt. eigenvalues -- 5.48099 5.53196 5.57875 5.60739 5.64047 Alpha virt. eigenvalues -- 5.65197 5.66421 5.69895 5.71195 5.72921 Alpha virt. eigenvalues -- 5.86181 5.86436 6.19025 6.24324 6.26485 Alpha virt. eigenvalues -- 6.41015 6.49547 6.61160 6.65824 6.73683 Alpha virt. eigenvalues -- 6.75255 6.79799 6.84648 6.92425 6.97271 Alpha virt. eigenvalues -- 7.09216 7.22466 7.23401 7.42998 7.59357 Alpha virt. eigenvalues -- 23.21298 23.68780 23.74844 23.85704 23.92454 Alpha virt. eigenvalues -- 44.46647 44.59051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.815066 -0.388165 0.122773 0.003653 -0.003104 0.006861 2 C -0.388165 6.803569 -0.970135 -0.054942 -0.090858 -0.022425 3 C 0.122773 -0.970135 7.176981 0.282560 0.506015 -0.017254 4 H 0.003653 -0.054942 0.282560 0.316588 0.011079 0.012230 5 H -0.003104 -0.090858 0.506015 0.011079 0.462111 -0.006442 6 C 0.006861 -0.022425 -0.017254 0.012230 -0.006442 5.183051 7 O -0.001398 0.026320 -0.013838 0.001004 -0.000264 0.058122 8 H 0.086895 0.116445 -0.141259 -0.003606 0.002709 0.008230 9 C -0.005441 0.007147 -0.032528 -0.009878 0.004809 -0.101056 10 H 0.001141 -0.005965 0.004013 -0.004019 0.000696 -0.038123 11 H -0.000517 0.008860 -0.028664 -0.003279 -0.003594 -0.058738 12 H -0.000052 0.001495 0.000195 -0.001330 -0.000479 -0.001246 13 C 0.009304 0.077513 -0.186473 0.013200 -0.019170 0.018230 14 H 0.009611 -0.068496 0.035867 0.000515 -0.001193 -0.013042 15 H 0.004536 -0.013665 -0.045884 -0.000256 -0.010336 0.001115 16 H -0.002664 -0.064642 0.001757 0.002708 -0.000659 0.002698 17 H -0.005991 0.049049 -0.042862 -0.000069 -0.004270 0.371325 7 8 9 10 11 12 1 O -0.001398 0.086895 -0.005441 0.001141 -0.000517 -0.000052 2 C 0.026320 0.116445 0.007147 -0.005965 0.008860 0.001495 3 C -0.013838 -0.141259 -0.032528 0.004013 -0.028664 0.000195 4 H 0.001004 -0.003606 -0.009878 -0.004019 -0.003279 -0.001330 5 H -0.000264 0.002709 0.004809 0.000696 -0.003594 -0.000479 6 C 0.058122 0.008230 -0.101056 -0.038123 -0.058738 -0.001246 7 O 8.689739 -0.035138 -0.026188 -0.006566 0.002522 -0.001221 8 H -0.035138 0.586301 0.010422 -0.000020 -0.000229 -0.000089 9 C -0.026188 0.010422 6.004320 0.409832 0.430995 0.338916 10 H -0.006566 -0.000020 0.409832 0.366373 0.008515 0.016526 11 H 0.002522 -0.000229 0.430995 0.008515 0.395659 0.015807 12 H -0.001221 -0.000089 0.338916 0.016526 0.015807 0.301049 13 C 0.000301 -0.019808 0.003580 -0.000291 -0.000361 0.000089 14 H 0.003405 -0.011920 -0.002004 0.000041 -0.000211 0.000054 15 H -0.000838 -0.000797 0.000135 0.000036 0.000125 -0.000013 16 H 0.000262 0.006118 0.000380 0.000011 -0.000067 -0.000004 17 H -0.041940 0.007667 -0.059838 -0.005141 -0.012928 0.004506 13 14 15 16 17 1 O 0.009304 0.009611 0.004536 -0.002664 -0.005991 2 C 0.077513 -0.068496 -0.013665 -0.064642 0.049049 3 C -0.186473 0.035867 -0.045884 0.001757 -0.042862 4 H 0.013200 0.000515 -0.000256 0.002708 -0.000069 5 H -0.019170 -0.001193 -0.010336 -0.000659 -0.004270 6 C 0.018230 -0.013042 0.001115 0.002698 0.371325 7 O 0.000301 0.003405 -0.000838 0.000262 -0.041940 8 H -0.019808 -0.011920 -0.000797 0.006118 0.007667 9 C 0.003580 -0.002004 0.000135 0.000380 -0.059838 10 H -0.000291 0.000041 0.000036 0.000011 -0.005141 11 H -0.000361 -0.000211 0.000125 -0.000067 -0.012928 12 H 0.000089 0.000054 -0.000013 -0.000004 0.004506 13 C 5.956665 0.400558 0.423840 0.404895 -0.009155 14 H 0.400558 0.376670 0.008421 0.007657 0.001492 15 H 0.423840 0.008421 0.364624 0.024440 -0.000686 16 H 0.404895 0.007657 0.024440 0.339205 -0.001009 17 H -0.009155 0.001492 -0.000686 -0.001009 0.507037 Mulliken charges: 1 1 O -0.652507 2 C 0.588896 3 C -0.651264 4 H 0.433842 5 H 0.152950 6 C 0.596464 7 O -0.654284 8 H 0.388079 9 C -0.973605 10 H 0.252942 11 H 0.246106 12 H 0.325796 13 C -1.072919 14 H 0.252576 15 H 0.245202 16 H 0.278913 17 H 0.242813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.264428 2 C 0.588896 3 C -0.064472 6 C 0.839277 7 O -0.654284 9 C -0.148761 13 C -0.296228 Electronic spatial extent (au): = 1006.6375 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8880 Y= -3.8019 Z= 1.1809 Tot= 4.4061 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9938 YY= -50.0087 ZZ= -43.6560 XY= 0.3707 XZ= 1.5046 YZ= -0.9780 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8923 YY= -5.1225 ZZ= 1.2302 XY= 0.3707 XZ= 1.5046 YZ= -0.9780 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.7395 YYY= -55.1927 ZZZ= 9.8508 XYY= -0.2027 XXY= -25.4170 XXZ= 8.4862 XZZ= -8.0762 YZZ= -12.1504 YYZ= -0.4788 XYZ= 1.2351 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -799.3739 YYYY= -306.4947 ZZZZ= -163.1349 XXXY= 13.8821 XXXZ= 13.0892 YYYX= 20.7063 YYYZ= -15.5063 ZZZX= 28.2257 ZZZY= -10.8335 XXYY= -219.2477 XXZZ= -169.0029 YYZZ= -80.3031 XXYZ= -1.6546 YYXZ= 11.4616 ZZXY= 5.2133 N-N= 3.066000107408D+02 E-N=-1.423663181107D+03 KE= 3.453367569090D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.991 6.396 91.235 6.070 2.396 77.718 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000405397 0.000054453 0.000773723 2 6 0.000491443 -0.000129093 0.000048383 3 6 0.000736864 -0.000137245 -0.000410053 4 1 0.000636758 0.000003212 -0.000271274 5 1 0.001392116 -0.000100495 -0.001328268 6 6 -0.001164078 0.000604782 0.000581513 7 8 -0.001054311 0.000480518 0.000131836 8 1 0.001123618 -0.000397396 -0.001920101 9 6 -0.000678728 0.000109844 0.000432236 10 1 -0.000773903 0.000190559 0.000427810 11 1 0.000180658 0.000403863 0.000221991 12 1 -0.000782049 -0.000827304 0.000293955 13 6 0.000467803 -0.000298977 -0.000010105 14 1 0.000265009 -0.000580134 0.000067136 15 1 0.000563959 -0.000306306 -0.000288535 16 1 0.000508958 -0.000125361 0.000228089 17 1 -0.001508720 0.001055082 0.001021664 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920101 RMS 0.000679590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 40 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 1.79886 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.388368 1.534448 -0.425554 2 6 0 1.352446 0.172404 -0.387863 3 6 0 0.460890 -0.556702 -1.057485 4 1 0 -0.269991 -0.094796 -1.707491 5 1 0 0.440489 -1.630161 -0.944107 6 6 0 -1.447886 0.579925 0.662069 7 8 0 -1.299680 1.735942 0.333142 8 1 0 0.485325 1.881388 -0.488443 9 6 0 -2.477243 -0.317925 0.053947 10 1 0 -2.677860 -0.019654 -0.972451 11 1 0 -2.174203 -1.361415 0.102675 12 1 0 -3.393429 -0.199757 0.637382 13 6 0 2.409161 -0.378209 0.507811 14 1 0 2.291052 0.044476 1.506875 15 1 0 2.356036 -1.461824 0.561096 16 1 0 3.393680 -0.082709 0.143326 17 1 0 -0.837153 0.154567 1.475069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.363039 0.000000 3 C 2.373281 1.332239 0.000000 4 H 2.654799 2.108345 1.081689 0.000000 5 H 3.343968 2.095308 1.079622 1.856039 0.000000 6 C 3.184082 3.018326 2.809309 2.730842 3.321181 7 O 2.800326 3.162005 3.207752 2.928489 3.998775 8 H 0.969438 1.919021 2.503735 2.441697 3.541273 9 C 4.313254 3.886147 3.150384 2.832739 3.351303 10 H 4.387315 4.077008 3.185498 2.518682 3.509791 11 H 4.621359 3.876916 2.989523 2.916684 2.829238 12 H 5.196430 4.869596 4.225608 3.907084 4.387037 13 C 2.360391 1.490655 2.505548 3.487942 2.747930 14 H 2.601757 2.118343 3.207312 4.112236 3.498043 15 H 3.299623 2.139724 2.651534 3.729782 2.441986 16 H 2.638200 2.124590 3.204352 4.104651 3.506915 17 H 3.235642 2.874921 2.933367 3.242304 3.266501 6 7 8 9 10 6 C 0.000000 7 O 1.211005 0.000000 8 H 2.598998 1.970381 0.000000 9 C 1.495167 2.383899 3.729340 0.000000 10 H 2.131663 2.585744 3.722091 1.087522 0.000000 11 H 2.146919 3.226690 4.235361 1.087694 1.791616 12 H 2.096104 2.867626 4.543499 1.092592 1.770886 13 C 3.977264 4.272663 3.130406 4.907807 5.310133 14 H 3.870409 4.139090 3.258249 4.997897 5.553490 15 H 4.318422 4.862298 3.972174 4.992624 5.456348 16 H 4.914158 5.036979 3.565858 5.876313 6.173535 17 H 1.102222 2.004663 2.930228 2.220976 3.067394 11 12 13 14 15 11 H 0.000000 12 H 1.766882 0.000000 13 C 4.705109 5.806779 0.000000 14 H 4.887413 5.755779 1.091211 0.000000 15 H 4.554481 5.886849 1.086225 1.779792 0.000000 16 H 5.712973 6.806074 1.090618 1.758189 1.775724 17 H 2.443229 2.713266 3.428992 3.130303 3.693849 16 17 16 H 0.000000 17 H 4.441822 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0794079 1.5018164 1.2971501 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 306.0446091226 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.388368 1.534448 -0.425554 2 C 2 1.9255 1.100 1.352446 0.172404 -0.387863 3 C 3 1.9255 1.100 0.460890 -0.556702 -1.057485 4 H 4 1.4430 1.100 -0.269991 -0.094796 -1.707491 5 H 5 1.4430 1.100 0.440489 -1.630161 -0.944107 6 C 6 1.9255 1.100 -1.447886 0.579925 0.662069 7 O 7 1.7500 1.100 -1.299680 1.735942 0.333142 8 H 8 1.4430 1.100 0.485325 1.881388 -0.488443 9 C 9 1.9255 1.100 -2.477243 -0.317925 0.053947 10 H 10 1.4430 1.100 -2.677860 -0.019654 -0.972451 11 H 11 1.4430 1.100 -2.174203 -1.361415 0.102675 12 H 12 1.4430 1.100 -3.393429 -0.199757 0.637382 13 C 13 1.9255 1.100 2.409161 -0.378209 0.507811 14 H 14 1.4430 1.100 2.291052 0.044476 1.506875 15 H 15 1.4430 1.100 2.356036 -1.461824 0.561096 16 H 16 1.4430 1.100 3.393680 -0.082709 0.143326 17 H 17 1.4430 1.100 -0.837153 0.154567 1.475069 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.16D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002566 0.001297 0.002833 Rot= 1.000000 -0.000380 0.000270 0.000130 Ang= -0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5589675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1357. Iteration 1 A*A^-1 deviation from orthogonality is 1.37D-15 for 1259 84. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1357. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1266 1228. Error on total polarization charges = 0.01178 SCF Done: E(RM062X) = -346.960952211 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.95898306D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64525 -19.63645 -10.64276 -10.60419 -10.54207 Alpha occ. eigenvalues -- -10.53327 -10.52100 -1.18908 -1.17522 -0.88148 Alpha occ. eigenvalues -- -0.85169 -0.79081 -0.67652 -0.66997 -0.57912 Alpha occ. eigenvalues -- -0.56422 -0.54654 -0.52714 -0.52430 -0.50693 Alpha occ. eigenvalues -- -0.47057 -0.46458 -0.45424 -0.43995 -0.43434 Alpha occ. eigenvalues -- -0.40760 -0.34558 -0.29728 Alpha virt. eigenvalues -- 0.00373 0.01541 0.02919 0.03312 0.03737 Alpha virt. eigenvalues -- 0.05589 0.06162 0.06269 0.07289 0.08024 Alpha virt. eigenvalues -- 0.08233 0.09720 0.10391 0.10687 0.12317 Alpha virt. eigenvalues -- 0.12532 0.13430 0.14517 0.14737 0.14998 Alpha virt. eigenvalues -- 0.16733 0.16939 0.18082 0.18982 0.19526 Alpha virt. eigenvalues -- 0.19544 0.21132 0.21537 0.22009 0.23964 Alpha virt. eigenvalues -- 0.24886 0.25242 0.25568 0.25875 0.26230 Alpha virt. eigenvalues -- 0.26421 0.27121 0.27697 0.28373 0.28722 Alpha virt. eigenvalues -- 0.29177 0.29994 0.30254 0.30455 0.31032 Alpha virt. eigenvalues -- 0.31185 0.31753 0.32124 0.32789 0.33480 Alpha virt. eigenvalues -- 0.33656 0.34418 0.35481 0.36394 0.37093 Alpha virt. eigenvalues -- 0.37172 0.37424 0.38073 0.38706 0.39904 Alpha virt. eigenvalues -- 0.40249 0.40987 0.41183 0.41471 0.41984 Alpha virt. eigenvalues -- 0.42714 0.43510 0.44238 0.44322 0.44867 Alpha virt. eigenvalues -- 0.45683 0.47368 0.47943 0.48267 0.48954 Alpha virt. eigenvalues -- 0.49858 0.50106 0.50677 0.51628 0.51834 Alpha virt. eigenvalues -- 0.52868 0.53382 0.53654 0.54829 0.55132 Alpha virt. eigenvalues -- 0.56652 0.57568 0.58122 0.58991 0.59884 Alpha virt. eigenvalues -- 0.60218 0.60721 0.61278 0.62995 0.64263 Alpha virt. eigenvalues -- 0.66350 0.66544 0.68575 0.68737 0.68952 Alpha virt. eigenvalues -- 0.69399 0.70580 0.71505 0.71974 0.72501 Alpha virt. eigenvalues -- 0.73360 0.74056 0.75030 0.75540 0.76649 Alpha virt. eigenvalues -- 0.77140 0.77763 0.78294 0.79141 0.79368 Alpha virt. eigenvalues -- 0.80196 0.80939 0.82072 0.84689 0.85313 Alpha virt. eigenvalues -- 0.85569 0.86688 0.87443 0.89183 0.91311 Alpha virt. eigenvalues -- 0.92106 0.94101 0.95307 0.97196 0.98465 Alpha virt. eigenvalues -- 0.99011 1.00276 1.03570 1.04689 1.05198 Alpha virt. eigenvalues -- 1.05839 1.06871 1.09321 1.09604 1.10557 Alpha virt. eigenvalues -- 1.11035 1.13542 1.15611 1.18623 1.20180 Alpha virt. eigenvalues -- 1.21277 1.21530 1.22778 1.23906 1.25369 Alpha virt. eigenvalues -- 1.26983 1.27257 1.28307 1.28587 1.30000 Alpha virt. eigenvalues -- 1.31510 1.32459 1.34250 1.35836 1.37562 Alpha virt. eigenvalues -- 1.37796 1.38535 1.39642 1.42083 1.42962 Alpha virt. eigenvalues -- 1.45619 1.46382 1.47956 1.50112 1.51235 Alpha virt. eigenvalues -- 1.54289 1.55328 1.56969 1.58297 1.59812 Alpha virt. eigenvalues -- 1.61389 1.62444 1.64504 1.66155 1.66714 Alpha virt. eigenvalues -- 1.67413 1.68727 1.69127 1.71037 1.71995 Alpha virt. eigenvalues -- 1.72917 1.79361 1.82342 1.86290 1.88739 Alpha virt. eigenvalues -- 1.89265 1.90539 1.91889 1.94727 1.97176 Alpha virt. eigenvalues -- 1.99641 2.00372 2.03952 2.07358 2.08696 Alpha virt. eigenvalues -- 2.10501 2.13472 2.14053 2.18362 2.21289 Alpha virt. eigenvalues -- 2.23962 2.26712 2.30072 2.31896 2.33330 Alpha virt. eigenvalues -- 2.35925 2.37156 2.45045 2.46507 2.49932 Alpha virt. eigenvalues -- 2.50992 2.60207 2.61170 2.64599 2.73712 Alpha virt. eigenvalues -- 2.76238 2.76307 2.78637 2.80104 2.81262 Alpha virt. eigenvalues -- 2.81653 2.83864 2.84772 2.86248 2.87873 Alpha virt. eigenvalues -- 2.89661 2.90552 2.91176 2.92256 2.94002 Alpha virt. eigenvalues -- 2.95689 2.96717 2.98122 2.99977 3.01383 Alpha virt. eigenvalues -- 3.02981 3.03661 3.05704 3.06681 3.07155 Alpha virt. eigenvalues -- 3.09896 3.11063 3.12878 3.14153 3.14955 Alpha virt. eigenvalues -- 3.17378 3.18533 3.20795 3.22685 3.24131 Alpha virt. eigenvalues -- 3.24507 3.26316 3.26529 3.28108 3.32083 Alpha virt. eigenvalues -- 3.33267 3.35524 3.36837 3.37694 3.39561 Alpha virt. eigenvalues -- 3.40740 3.42885 3.43752 3.45170 3.46936 Alpha virt. eigenvalues -- 3.48281 3.49293 3.50351 3.52174 3.52850 Alpha virt. eigenvalues -- 3.54238 3.55268 3.56102 3.56820 3.59245 Alpha virt. eigenvalues -- 3.60173 3.62667 3.64867 3.65315 3.67765 Alpha virt. eigenvalues -- 3.68889 3.71019 3.71826 3.72418 3.75187 Alpha virt. eigenvalues -- 3.76411 3.79421 3.79612 3.85792 3.87511 Alpha virt. eigenvalues -- 3.89208 3.91134 3.92712 3.93451 3.95261 Alpha virt. eigenvalues -- 3.98108 4.00621 4.01186 4.02372 4.05366 Alpha virt. eigenvalues -- 4.06437 4.07672 4.10380 4.11013 4.11637 Alpha virt. eigenvalues -- 4.12222 4.12695 4.14829 4.15929 4.16397 Alpha virt. eigenvalues -- 4.20197 4.20690 4.22263 4.23348 4.25642 Alpha virt. eigenvalues -- 4.28903 4.29480 4.31309 4.33027 4.33263 Alpha virt. eigenvalues -- 4.36471 4.38198 4.41804 4.42532 4.45979 Alpha virt. eigenvalues -- 4.47744 4.51729 4.54683 4.59039 4.61098 Alpha virt. eigenvalues -- 4.63064 4.67913 4.69928 4.70562 4.71625 Alpha virt. eigenvalues -- 4.74089 4.75891 4.77391 4.80135 4.85177 Alpha virt. eigenvalues -- 4.89303 4.94190 4.96784 4.97244 4.99891 Alpha virt. eigenvalues -- 5.01614 5.04933 5.10713 5.11987 5.12863 Alpha virt. eigenvalues -- 5.17009 5.20168 5.22444 5.24165 5.26565 Alpha virt. eigenvalues -- 5.27134 5.31209 5.33332 5.35710 5.36034 Alpha virt. eigenvalues -- 5.37679 5.40248 5.41269 5.43217 5.46535 Alpha virt. eigenvalues -- 5.48092 5.52993 5.57880 5.60707 5.64079 Alpha virt. eigenvalues -- 5.65214 5.66291 5.69869 5.71176 5.72565 Alpha virt. eigenvalues -- 5.86290 5.86667 6.19223 6.24107 6.25607 Alpha virt. eigenvalues -- 6.41040 6.49477 6.60490 6.66034 6.74032 Alpha virt. eigenvalues -- 6.75018 6.79330 6.84948 6.91881 6.96585 Alpha virt. eigenvalues -- 7.09129 7.22246 7.23449 7.43158 7.59302 Alpha virt. eigenvalues -- 23.21155 23.68410 23.74760 23.85470 23.92396 Alpha virt. eigenvalues -- 44.46442 44.58790 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.808812 -0.377560 0.120279 0.003957 -0.003112 0.007314 2 C -0.377560 6.770812 -0.959844 -0.056750 -0.089810 -0.022388 3 C 0.120279 -0.959844 7.155487 0.290184 0.506010 -0.016149 4 H 0.003957 -0.056750 0.290184 0.320076 0.010490 0.011386 5 H -0.003112 -0.089810 0.506010 0.010490 0.463184 -0.006033 6 C 0.007314 -0.022388 -0.016149 0.011386 -0.006033 5.176964 7 O -0.002352 0.025267 -0.014758 0.000820 -0.000240 0.064790 8 H 0.087111 0.118049 -0.141538 -0.003863 0.002436 0.006612 9 C -0.004876 0.006635 -0.027083 -0.010366 0.004912 -0.096466 10 H 0.001140 -0.005785 0.003825 -0.003960 0.000719 -0.036726 11 H -0.000658 0.009276 -0.030106 -0.003235 -0.003751 -0.060048 12 H -0.000030 0.001326 0.000573 -0.001369 -0.000392 -0.002002 13 C 0.004845 0.081303 -0.187951 0.012523 -0.018713 0.017437 14 H 0.009321 -0.069583 0.037933 0.000530 -0.001149 -0.012202 15 H 0.004268 -0.012400 -0.046281 -0.000272 -0.010542 0.001026 16 H -0.002074 -0.065154 0.000495 0.002626 -0.000650 0.002529 17 H -0.005361 0.047308 -0.039183 -0.000200 -0.003883 0.371651 7 8 9 10 11 12 1 O -0.002352 0.087111 -0.004876 0.001140 -0.000658 -0.000030 2 C 0.025267 0.118049 0.006635 -0.005785 0.009276 0.001326 3 C -0.014758 -0.141538 -0.027083 0.003825 -0.030106 0.000573 4 H 0.000820 -0.003863 -0.010366 -0.003960 -0.003235 -0.001369 5 H -0.000240 0.002436 0.004912 0.000719 -0.003751 -0.000392 6 C 0.064790 0.006612 -0.096466 -0.036726 -0.060048 -0.002002 7 O 8.676361 -0.030449 -0.026630 -0.006512 0.002752 -0.001062 8 H -0.030449 0.584281 0.010024 -0.000099 -0.000109 -0.000119 9 C -0.026630 0.010024 5.991576 0.409195 0.431554 0.339763 10 H -0.006512 -0.000099 0.409195 0.366902 0.007846 0.016802 11 H 0.002752 -0.000109 0.431554 0.007846 0.399528 0.015544 12 H -0.001062 -0.000119 0.339763 0.016802 0.015544 0.300803 13 C 0.000214 -0.018013 0.003389 -0.000298 -0.000268 0.000069 14 H 0.003296 -0.011804 -0.001870 0.000044 -0.000235 0.000051 15 H -0.000797 -0.000835 0.000119 0.000034 0.000120 -0.000011 16 H 0.000247 0.005897 0.000357 0.000011 -0.000063 -0.000005 17 H -0.041050 0.006948 -0.060322 -0.005070 -0.012832 0.004141 13 14 15 16 17 1 O 0.004845 0.009321 0.004268 -0.002074 -0.005361 2 C 0.081303 -0.069583 -0.012400 -0.065154 0.047308 3 C -0.187951 0.037933 -0.046281 0.000495 -0.039183 4 H 0.012523 0.000530 -0.000272 0.002626 -0.000200 5 H -0.018713 -0.001149 -0.010542 -0.000650 -0.003883 6 C 0.017437 -0.012202 0.001026 0.002529 0.371651 7 O 0.000214 0.003296 -0.000797 0.000247 -0.041050 8 H -0.018013 -0.011804 -0.000835 0.005897 0.006948 9 C 0.003389 -0.001870 0.000119 0.000357 -0.060322 10 H -0.000298 0.000044 0.000034 0.000011 -0.005070 11 H -0.000268 -0.000235 0.000120 -0.000063 -0.012832 12 H 0.000069 0.000051 -0.000011 -0.000005 0.004141 13 C 5.957454 0.399056 0.423135 0.407120 -0.008753 14 H 0.399056 0.377532 0.007718 0.008049 0.001520 15 H 0.423135 0.007718 0.364967 0.024202 -0.000650 16 H 0.407120 0.008049 0.024202 0.339355 -0.000975 17 H -0.008753 0.001520 -0.000650 -0.000975 0.505015 Mulliken charges: 1 1 O -0.651024 2 C 0.599299 3 C -0.651892 4 H 0.427424 5 H 0.150524 6 C 0.592306 7 O -0.649898 8 H 0.385470 9 C -0.969913 10 H 0.251933 11 H 0.244684 12 H 0.325917 13 C -1.072551 14 H 0.251793 15 H 0.246199 16 H 0.278032 17 H 0.241696 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.265554 2 C 0.599299 3 C -0.073943 6 C 0.834002 7 O -0.649898 9 C -0.147379 13 C -0.296527 Electronic spatial extent (au): = 1012.1174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8704 Y= -3.7792 Z= 1.1371 Tot= 4.3674 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9689 YY= -50.0012 ZZ= -43.5898 XY= 0.4057 XZ= 1.4414 YZ= -1.0792 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8844 YY= -5.1479 ZZ= 1.2635 XY= 0.4057 XZ= 1.4414 YZ= -1.0792 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.6606 YYY= -55.2979 ZZZ= 9.6460 XYY= 0.0507 XXY= -25.5428 XXZ= 8.5224 XZZ= -8.0442 YZZ= -12.0595 YYZ= -0.8380 XYZ= 1.1565 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.6033 YYYY= -307.3882 ZZZZ= -163.7766 XXXY= 15.1972 XXXZ= 13.6867 YYYX= 22.0147 YYYZ= -16.3563 ZZZX= 28.8613 ZZZY= -11.3489 XXYY= -220.5008 XXZZ= -170.0936 YYZZ= -80.2490 XXYZ= -1.9028 YYXZ= 11.4791 ZZXY= 5.6351 N-N= 3.060446091226D+02 E-N=-1.422552779703D+03 KE= 3.453324407634D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.710 6.471 91.272 6.252 2.352 77.806 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000611582 0.000104573 0.000765862 2 6 0.000436742 -0.000109700 0.000087802 3 6 0.000657255 -0.000107552 -0.000328164 4 1 0.000568322 0.000032952 -0.000202981 5 1 0.001215279 -0.000054818 -0.001145580 6 6 -0.001008281 0.000541182 0.000459161 7 8 -0.000893363 0.000391872 -0.000007822 8 1 0.001144723 -0.000438559 -0.001721149 9 6 -0.000593367 0.000085614 0.000370766 10 1 -0.000753354 0.000159582 0.000382295 11 1 0.000156205 0.000355966 0.000162399 12 1 -0.000623691 -0.000729879 0.000324645 13 6 0.000429764 -0.000278107 -0.000000674 14 1 0.000290696 -0.000588683 0.000093542 15 1 0.000534168 -0.000279445 -0.000318017 16 1 0.000444526 -0.000085145 0.000179994 17 1 -0.001394042 0.001000147 0.000897922 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721149 RMS 0.000617111 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 40 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 1.89877 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.390599 1.532777 -0.415761 2 6 0 1.357191 0.170804 -0.386284 3 6 0 0.469020 -0.557225 -1.061549 4 1 0 -0.262891 -0.094252 -1.709779 5 1 0 0.455637 -1.631743 -0.958159 6 6 0 -1.460821 0.587146 0.667223 7 8 0 -1.310901 1.740832 0.332173 8 1 0 0.490388 1.878881 -0.509675 9 6 0 -2.484318 -0.316601 0.057951 10 1 0 -2.687753 -0.017686 -0.967671 11 1 0 -2.172094 -1.357539 0.104544 12 1 0 -3.401447 -0.208857 0.642134 13 6 0 2.414674 -0.381511 0.507663 14 1 0 2.294948 0.036734 1.508343 15 1 0 2.362932 -1.465402 0.556715 16 1 0 3.399331 -0.083567 0.145502 17 1 0 -0.854497 0.167211 1.486630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.362702 0.000000 3 C 2.373702 1.332238 0.000000 4 H 2.656263 2.108686 1.081776 0.000000 5 H 3.344030 2.094998 1.079564 1.856097 0.000000 6 C 3.193379 3.037172 2.832406 2.747631 3.352335 7 O 2.810835 3.178031 3.223608 2.938609 4.019935 8 H 0.969014 1.919401 2.497927 2.429184 3.539326 9 C 4.319674 3.897704 3.167552 2.847638 3.377190 10 H 4.397896 4.090856 3.203924 2.537033 3.533578 11 H 4.617080 3.877189 2.995957 2.921082 2.847718 12 H 5.207315 4.883279 4.243160 3.923666 4.411648 13 C 2.359224 1.490793 2.505768 3.488398 2.747642 14 H 2.599648 2.118249 3.207982 4.112907 3.500073 15 H 3.298518 2.139610 2.651503 3.729879 2.441370 16 H 2.638672 2.125521 3.204380 4.105369 3.504319 17 H 3.244121 2.898169 2.961372 3.261195 3.306007 6 7 8 9 10 6 C 0.000000 7 O 1.210672 0.000000 8 H 2.619329 1.993090 0.000000 9 C 1.495164 2.384352 3.740483 0.000000 10 H 2.131680 2.584125 3.729250 1.087491 0.000000 11 H 2.145767 3.223876 4.235622 1.087753 1.791858 12 H 2.097683 2.875369 4.564175 1.092705 1.771264 13 C 3.997902 4.291275 3.138028 4.920018 5.323884 14 H 3.887961 4.158061 3.274498 5.006981 5.564253 15 H 4.341227 4.881332 3.978422 5.006430 5.470745 16 H 4.933876 5.054658 3.569651 5.888913 6.188383 17 H 1.102454 2.004336 2.953602 2.220701 3.068975 11 12 13 14 15 11 H 0.000000 12 H 1.766291 0.000000 13 C 4.706759 5.820236 0.000000 14 H 4.885603 5.767109 1.091158 0.000000 15 H 4.558788 5.900361 1.086234 1.779503 0.000000 16 H 5.715371 6.820038 1.090633 1.758258 1.775581 17 H 2.443581 2.709530 3.456436 3.152221 3.725857 16 17 16 H 0.000000 17 H 4.467277 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0723602 1.4909319 1.2885859 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 305.5276630991 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.390599 1.532777 -0.415761 2 C 2 1.9255 1.100 1.357191 0.170804 -0.386284 3 C 3 1.9255 1.100 0.469020 -0.557225 -1.061549 4 H 4 1.4430 1.100 -0.262891 -0.094252 -1.709779 5 H 5 1.4430 1.100 0.455637 -1.631743 -0.958159 6 C 6 1.9255 1.100 -1.460821 0.587146 0.667223 7 O 7 1.7500 1.100 -1.310901 1.740832 0.332173 8 H 8 1.4430 1.100 0.490388 1.878881 -0.509675 9 C 9 1.9255 1.100 -2.484318 -0.316601 0.057951 10 H 10 1.4430 1.100 -2.687753 -0.017686 -0.967671 11 H 11 1.4430 1.100 -2.172094 -1.357539 0.104544 12 H 12 1.4430 1.100 -3.401447 -0.208857 0.642134 13 C 13 1.9255 1.100 2.414674 -0.381511 0.507663 14 H 14 1.4430 1.100 2.294948 0.036734 1.508343 15 H 15 1.4430 1.100 2.362932 -1.465402 0.556715 16 H 16 1.4430 1.100 3.399331 -0.083567 0.145502 17 H 17 1.4430 1.100 -0.854497 0.167211 1.486630 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.18D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002592 0.001265 0.002699 Rot= 1.000000 -0.000317 0.000346 0.000112 Ang= -0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5622483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 883. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 1337 1199. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 883. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1270 1232. Error on total polarization charges = 0.01176 SCF Done: E(RM062X) = -346.961354501 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.96976408D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 1.07D-01 5.90D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 5.03D-03 1.28D-02. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 1.26D-04 1.77D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 1.32D-06 1.86D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 9.67D-09 1.25D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 4.76D-11 6.05D-07. 36 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 2.11D-13 4.63D-08. 2 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 9.12D-16 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 326 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64601 -19.63640 -10.64245 -10.60426 -10.54196 Alpha occ. eigenvalues -- -10.53333 -10.52072 -1.18888 -1.17587 -0.88137 Alpha occ. eigenvalues -- -0.85155 -0.79074 -0.67643 -0.67015 -0.57848 Alpha occ. eigenvalues -- -0.56441 -0.54639 -0.52691 -0.52416 -0.50699 Alpha occ. eigenvalues -- -0.47019 -0.46443 -0.45409 -0.44007 -0.43410 Alpha occ. eigenvalues -- -0.40947 -0.34522 -0.29688 Alpha virt. eigenvalues -- 0.00393 0.01537 0.02927 0.03319 0.03728 Alpha virt. eigenvalues -- 0.05596 0.06150 0.06266 0.07292 0.08010 Alpha virt. eigenvalues -- 0.08232 0.09702 0.10389 0.10674 0.12307 Alpha virt. eigenvalues -- 0.12509 0.13390 0.14507 0.14770 0.14969 Alpha virt. eigenvalues -- 0.16737 0.16913 0.18084 0.18927 0.19487 Alpha virt. eigenvalues -- 0.19520 0.21082 0.21515 0.21980 0.23901 Alpha virt. eigenvalues -- 0.24871 0.25211 0.25559 0.25865 0.26209 Alpha virt. eigenvalues -- 0.26400 0.27066 0.27645 0.28348 0.28718 Alpha virt. eigenvalues -- 0.29142 0.29973 0.30259 0.30437 0.30948 Alpha virt. eigenvalues -- 0.31172 0.31726 0.32106 0.32795 0.33445 Alpha virt. eigenvalues -- 0.33617 0.34402 0.35444 0.36366 0.37049 Alpha virt. eigenvalues -- 0.37135 0.37388 0.38059 0.38679 0.39845 Alpha virt. eigenvalues -- 0.40167 0.40923 0.41146 0.41422 0.41954 Alpha virt. eigenvalues -- 0.42688 0.43439 0.44185 0.44329 0.44841 Alpha virt. eigenvalues -- 0.45649 0.47266 0.47963 0.48177 0.48922 Alpha virt. eigenvalues -- 0.49652 0.50042 0.50597 0.51548 0.51811 Alpha virt. eigenvalues -- 0.52843 0.53283 0.53511 0.54726 0.55113 Alpha virt. eigenvalues -- 0.56658 0.57576 0.58103 0.58932 0.59740 Alpha virt. eigenvalues -- 0.60208 0.60646 0.61269 0.63022 0.64278 Alpha virt. eigenvalues -- 0.66246 0.66413 0.68647 0.68671 0.68937 Alpha virt. eigenvalues -- 0.69360 0.70487 0.71523 0.71921 0.72433 Alpha virt. eigenvalues -- 0.73319 0.74110 0.74889 0.75423 0.76629 Alpha virt. eigenvalues -- 0.77041 0.77743 0.78085 0.79046 0.79417 Alpha virt. eigenvalues -- 0.80108 0.80864 0.81973 0.84553 0.85156 Alpha virt. eigenvalues -- 0.85498 0.86674 0.87469 0.89104 0.91247 Alpha virt. eigenvalues -- 0.92221 0.94038 0.95419 0.97134 0.98303 Alpha virt. eigenvalues -- 0.99111 1.00029 1.03549 1.04663 1.05085 Alpha virt. eigenvalues -- 1.05880 1.06589 1.09076 1.09580 1.10658 Alpha virt. eigenvalues -- 1.11019 1.13605 1.15641 1.18754 1.19993 Alpha virt. eigenvalues -- 1.21098 1.21512 1.22693 1.23825 1.25462 Alpha virt. eigenvalues -- 1.26777 1.27202 1.28328 1.28510 1.29734 Alpha virt. eigenvalues -- 1.31537 1.32422 1.34047 1.35583 1.37431 Alpha virt. eigenvalues -- 1.37722 1.38505 1.39572 1.42077 1.42810 Alpha virt. eigenvalues -- 1.45430 1.46288 1.47809 1.49885 1.51299 Alpha virt. eigenvalues -- 1.54152 1.55476 1.56948 1.58391 1.59752 Alpha virt. eigenvalues -- 1.61296 1.62383 1.64405 1.66127 1.66503 Alpha virt. eigenvalues -- 1.67327 1.68670 1.69190 1.70871 1.71827 Alpha virt. eigenvalues -- 1.72735 1.79288 1.82398 1.86221 1.88688 Alpha virt. eigenvalues -- 1.89264 1.90424 1.91875 1.94387 1.96763 Alpha virt. eigenvalues -- 1.99373 2.00409 2.04084 2.07266 2.08796 Alpha virt. eigenvalues -- 2.10381 2.13217 2.13801 2.18362 2.21350 Alpha virt. eigenvalues -- 2.23592 2.26528 2.29893 2.31935 2.33392 Alpha virt. eigenvalues -- 2.35724 2.37065 2.45167 2.46181 2.49993 Alpha virt. eigenvalues -- 2.50795 2.60104 2.61080 2.64562 2.73744 Alpha virt. eigenvalues -- 2.76011 2.76353 2.78627 2.80243 2.81170 Alpha virt. eigenvalues -- 2.81569 2.83786 2.84722 2.86117 2.87854 Alpha virt. eigenvalues -- 2.89630 2.90431 2.91186 2.92198 2.93881 Alpha virt. eigenvalues -- 2.95740 2.96769 2.98126 3.00176 3.01274 Alpha virt. eigenvalues -- 3.02954 3.03504 3.05591 3.06629 3.06997 Alpha virt. eigenvalues -- 3.09889 3.10907 3.12919 3.14102 3.14707 Alpha virt. eigenvalues -- 3.17009 3.18327 3.20788 3.22578 3.24049 Alpha virt. eigenvalues -- 3.24436 3.26206 3.26519 3.27890 3.31782 Alpha virt. eigenvalues -- 3.32985 3.35331 3.36768 3.37500 3.39366 Alpha virt. eigenvalues -- 3.40409 3.42637 3.43876 3.45197 3.46880 Alpha virt. eigenvalues -- 3.48220 3.49153 3.50299 3.52013 3.52574 Alpha virt. eigenvalues -- 3.54036 3.55125 3.55890 3.56755 3.58952 Alpha virt. eigenvalues -- 3.59879 3.62495 3.64500 3.65086 3.67489 Alpha virt. eigenvalues -- 3.68839 3.70878 3.71701 3.72472 3.75252 Alpha virt. eigenvalues -- 3.76509 3.79081 3.79353 3.85749 3.87396 Alpha virt. eigenvalues -- 3.88912 3.91137 3.92547 3.93370 3.95201 Alpha virt. eigenvalues -- 3.97941 4.00498 4.01126 4.02241 4.05192 Alpha virt. eigenvalues -- 4.06308 4.07716 4.10401 4.10816 4.11660 Alpha virt. eigenvalues -- 4.12262 4.12733 4.14728 4.15439 4.16145 Alpha virt. eigenvalues -- 4.19909 4.20534 4.21988 4.23238 4.25656 Alpha virt. eigenvalues -- 4.28709 4.29352 4.31318 4.32649 4.33295 Alpha virt. eigenvalues -- 4.36070 4.37951 4.41589 4.42524 4.45921 Alpha virt. eigenvalues -- 4.47599 4.51960 4.54633 4.59040 4.61179 Alpha virt. eigenvalues -- 4.62864 4.67822 4.69852 4.70422 4.71684 Alpha virt. eigenvalues -- 4.74019 4.75865 4.77277 4.80095 4.85119 Alpha virt. eigenvalues -- 4.89194 4.94344 4.96538 4.97232 4.99777 Alpha virt. eigenvalues -- 5.01515 5.05167 5.10574 5.12026 5.12769 Alpha virt. eigenvalues -- 5.16978 5.20131 5.22365 5.24090 5.26499 Alpha virt. eigenvalues -- 5.27197 5.31059 5.33183 5.35420 5.35913 Alpha virt. eigenvalues -- 5.37534 5.40131 5.41149 5.43186 5.46394 Alpha virt. eigenvalues -- 5.48133 5.52819 5.57899 5.60667 5.64101 Alpha virt. eigenvalues -- 5.65243 5.66130 5.69837 5.71177 5.72264 Alpha virt. eigenvalues -- 5.86171 5.87156 6.19413 6.23578 6.25035 Alpha virt. eigenvalues -- 6.41061 6.49472 6.59871 6.66130 6.74354 Alpha virt. eigenvalues -- 6.74643 6.79053 6.85378 6.91374 6.95876 Alpha virt. eigenvalues -- 7.09077 7.22039 7.23501 7.43457 7.59311 Alpha virt. eigenvalues -- 23.21039 23.68072 23.74674 23.85254 23.92351 Alpha virt. eigenvalues -- 44.46270 44.58520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.802224 -0.366041 0.117156 0.004239 -0.003140 0.007734 2 C -0.366041 6.735599 -0.947564 -0.058783 -0.088577 -0.021865 3 C 0.117156 -0.947564 7.133123 0.297977 0.505901 -0.015286 4 H 0.004239 -0.058783 0.297977 0.323793 0.009752 0.010608 5 H -0.003140 -0.088577 0.505901 0.009752 0.464372 -0.005642 6 C 0.007734 -0.021865 -0.015286 0.010608 -0.005642 5.171193 7 O -0.003142 0.024490 -0.015736 0.000668 -0.000211 0.071009 8 H 0.087515 0.119144 -0.141413 -0.004147 0.002196 0.005135 9 C -0.004318 0.005919 -0.021724 -0.010769 0.005007 -0.092129 10 H 0.001140 -0.005637 0.003676 -0.003869 0.000727 -0.035433 11 H -0.000791 0.009770 -0.031565 -0.003206 -0.003889 -0.061283 12 H -0.000011 0.001141 0.000930 -0.001396 -0.000310 -0.002673 13 C 0.000390 0.084591 -0.189589 0.011847 -0.018355 0.016579 14 H 0.009102 -0.070668 0.040012 0.000543 -0.001099 -0.011375 15 H 0.003994 -0.011300 -0.046639 -0.000282 -0.010739 0.000941 16 H -0.001599 -0.065644 -0.000831 0.002538 -0.000635 0.002369 17 H -0.004770 0.045340 -0.035676 -0.000304 -0.003537 0.372249 7 8 9 10 11 12 1 O -0.003142 0.087515 -0.004318 0.001140 -0.000791 -0.000011 2 C 0.024490 0.119144 0.005919 -0.005637 0.009770 0.001141 3 C -0.015736 -0.141413 -0.021724 0.003676 -0.031565 0.000930 4 H 0.000668 -0.004147 -0.010769 -0.003869 -0.003206 -0.001396 5 H -0.000211 0.002196 0.005007 0.000727 -0.003889 -0.000310 6 C 0.071009 0.005135 -0.092129 -0.035433 -0.061283 -0.002673 7 O 8.663689 -0.026328 -0.026922 -0.006478 0.002981 -0.000994 8 H -0.026328 0.582400 0.009607 -0.000175 0.000010 -0.000146 9 C -0.026922 0.009607 5.980015 0.408700 0.431861 0.340546 10 H -0.006478 -0.000175 0.408700 0.367208 0.007177 0.017113 11 H 0.002981 0.000010 0.431861 0.007177 0.403324 0.015283 12 H -0.000994 -0.000146 0.340546 0.017113 0.015283 0.300491 13 C 0.000164 -0.016287 0.003173 -0.000304 -0.000171 0.000050 14 H 0.003170 -0.011690 -0.001739 0.000047 -0.000258 0.000049 15 H -0.000755 -0.000875 0.000105 0.000031 0.000117 -0.000009 16 H 0.000228 0.005699 0.000335 0.000010 -0.000059 -0.000005 17 H -0.040266 0.006281 -0.060841 -0.005041 -0.012682 0.003790 13 14 15 16 17 1 O 0.000390 0.009102 0.003994 -0.001599 -0.004770 2 C 0.084591 -0.070668 -0.011300 -0.065644 0.045340 3 C -0.189589 0.040012 -0.046639 -0.000831 -0.035676 4 H 0.011847 0.000543 -0.000282 0.002538 -0.000304 5 H -0.018355 -0.001099 -0.010739 -0.000635 -0.003537 6 C 0.016579 -0.011375 0.000941 0.002369 0.372249 7 O 0.000164 0.003170 -0.000755 0.000228 -0.040266 8 H -0.016287 -0.011690 -0.000875 0.005699 0.006281 9 C 0.003173 -0.001739 0.000105 0.000335 -0.060841 10 H -0.000304 0.000047 0.000031 0.000010 -0.005041 11 H -0.000171 -0.000258 0.000117 -0.000059 -0.012682 12 H 0.000050 0.000049 -0.000009 -0.000005 0.003790 13 C 5.958928 0.397435 0.422561 0.409434 -0.008297 14 H 0.397435 0.378587 0.007003 0.008387 0.001528 15 H 0.422561 0.007003 0.365287 0.023948 -0.000615 16 H 0.409434 0.008387 0.023948 0.339614 -0.000936 17 H -0.008297 0.001528 -0.000615 -0.000936 0.502783 Mulliken charges: 1 1 O -0.649682 2 C 0.610086 3 C -0.652752 4 H 0.420791 5 H 0.148180 6 C 0.587869 7 O -0.645567 8 H 0.383074 9 C -0.966824 10 H 0.251108 11 H 0.243380 12 H 0.326151 13 C -1.072148 14 H 0.250966 15 H 0.247227 16 H 0.277147 17 H 0.240995 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.266608 2 C 0.610086 3 C -0.083781 6 C 0.828864 7 O -0.645567 9 C -0.146186 13 C -0.296809 APT charges: 1 1 O -0.779132 2 C 0.622694 3 C -0.838202 4 H 0.451330 5 H 0.412543 6 C 0.553547 7 O -0.564550 8 H 0.555112 9 C -1.797905 10 H 0.409670 11 H 0.230669 12 H 0.839542 13 C -1.886904 14 H 0.358989 15 H 0.388102 16 H 0.721252 17 H 0.323242 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.224021 2 C 0.622694 3 C 0.025672 6 C 0.876789 7 O -0.564550 9 C -0.318024 13 C -0.418561 Electronic spatial extent (au): = 1017.3786 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8512 Y= -3.7571 Z= 1.0950 Tot= 4.3292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9373 YY= -49.9956 ZZ= -43.5193 XY= 0.4413 XZ= 1.3719 YZ= -1.1756 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8801 YY= -5.1782 ZZ= 1.2981 XY= 0.4413 XZ= 1.3719 YZ= -1.1756 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.5610 YYY= -55.4066 ZZZ= 9.4531 XYY= 0.3009 XXY= -25.6545 XXZ= 8.5609 XZZ= -8.0057 YZZ= -11.9592 YYZ= -1.1818 XYZ= 1.0635 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -809.7698 YYYY= -308.2747 ZZZZ= -164.2799 XXXY= 16.5222 XXXZ= 14.1752 YYYX= 23.3223 YYYZ= -17.1405 ZZZX= 29.3868 ZZZY= -11.8280 XXYY= -221.6965 XXZZ= -171.1227 YYZZ= -80.1548 XXYZ= -2.1343 YYXZ= 11.4328 ZZXY= 6.0623 N-N= 3.055276630991D+02 E-N=-1.421520134045D+03 KE= 3.453285530390D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.442 6.540 91.305 6.422 2.306 77.909 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000753208 0.000125930 0.000741478 2 6 0.000376552 -0.000096283 0.000113677 3 6 0.000582521 -0.000085353 -0.000258006 4 1 0.000500258 0.000049684 -0.000138354 5 1 0.001061793 -0.000019414 -0.000988233 6 6 -0.000871294 0.000500335 0.000352009 7 8 -0.000765827 0.000298154 -0.000117823 8 1 0.001166871 -0.000453165 -0.001508324 9 6 -0.000524821 0.000064710 0.000319534 10 1 -0.000731724 0.000128537 0.000343305 11 1 0.000140716 0.000320294 0.000112988 12 1 -0.000490395 -0.000650377 0.000341126 13 6 0.000393339 -0.000252335 0.000005464 14 1 0.000304444 -0.000583867 0.000104896 15 1 0.000507528 -0.000247800 -0.000337710 16 1 0.000388823 -0.000046758 0.000140415 17 1 -0.001285576 0.000947709 0.000773557 ------------------------------------------------------------------- Cartesian Forces: Max 0.001508324 RMS 0.000562487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 40 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09989 NET REACTION COORDINATE UP TO THIS POINT = 1.99866 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.391599 1.531035 -0.404223 2 6 0 1.361544 0.169305 -0.384013 3 6 0 0.476865 -0.557563 -1.065113 4 1 0 -0.256160 -0.093402 -1.711340 5 1 0 0.470298 -1.632934 -0.971647 6 6 0 -1.473293 0.594235 0.671434 7 8 0 -1.321503 1.745321 0.329606 8 1 0 0.495983 1.876159 -0.531370 9 6 0 -2.491185 -0.315434 0.061725 10 1 0 -2.698329 -0.015963 -0.962953 11 1 0 -2.169941 -1.353750 0.105958 12 1 0 -3.408454 -0.217840 0.647576 13 6 0 2.420234 -0.384822 0.507556 14 1 0 2.299408 0.028347 1.510131 15 1 0 2.370156 -1.468987 0.551671 16 1 0 3.404721 -0.083987 0.147285 17 1 0 -0.871944 0.180280 1.497715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.362211 0.000000 3 C 2.373975 1.332250 0.000000 4 H 2.657529 2.108976 1.081842 0.000000 5 H 3.343870 2.094684 1.079445 1.856084 0.000000 6 C 3.200350 3.054641 2.854006 2.762583 3.381944 7 O 2.818750 3.192463 3.237692 2.946408 4.039359 8 H 0.968197 1.919442 2.491636 2.416034 3.536699 9 C 4.324646 3.908602 3.183977 2.861536 3.402065 10 H 4.408275 4.105126 3.222673 2.555438 3.557368 11 H 4.611599 3.877004 3.001817 2.924655 2.865317 12 H 5.215875 4.895604 4.259627 3.939153 4.434986 13 C 2.357952 1.490898 2.505955 3.488769 2.747376 14 H 2.597487 2.118311 3.208868 4.113834 3.502103 15 H 3.297186 2.139346 2.651270 3.729743 2.440663 16 H 2.639150 2.126266 3.204141 4.105682 3.501725 17 H 3.250467 2.920529 2.988610 3.279043 3.344714 6 7 8 9 10 6 C 0.000000 7 O 1.210325 0.000000 8 H 2.639719 2.015355 0.000000 9 C 1.495107 2.384665 3.752068 0.000000 10 H 2.131731 2.582340 3.737649 1.087455 0.000000 11 H 2.144698 3.220887 4.236231 1.087775 1.792049 12 H 2.098781 2.882788 4.584689 1.092762 1.771676 13 C 4.018079 4.309267 3.145496 4.932101 5.338365 14 H 3.906010 4.177636 3.291577 5.016557 5.576332 15 H 4.363866 4.899943 3.984407 5.020295 5.485882 16 H 4.952750 5.071174 3.572604 5.901067 6.203585 17 H 1.102597 2.003980 2.977317 2.220302 3.070681 11 12 13 14 15 11 H 0.000000 12 H 1.765661 0.000000 13 C 4.708484 5.832761 0.000000 14 H 4.884361 5.777915 1.091084 0.000000 15 H 4.563378 5.913282 1.086217 1.779231 0.000000 16 H 5.717593 6.832829 1.090646 1.758318 1.775409 17 H 2.444389 2.704648 3.483991 3.175014 3.758496 16 17 16 H 0.000000 17 H 4.492589 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0677473 1.4809660 1.2806370 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 305.0698267173 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.391599 1.531035 -0.404223 2 C 2 1.9255 1.100 1.361544 0.169305 -0.384013 3 C 3 1.9255 1.100 0.476865 -0.557563 -1.065113 4 H 4 1.4430 1.100 -0.256160 -0.093402 -1.711340 5 H 5 1.4430 1.100 0.470298 -1.632934 -0.971647 6 C 6 1.9255 1.100 -1.473293 0.594235 0.671434 7 O 7 1.7500 1.100 -1.321503 1.745321 0.329606 8 H 8 1.4430 1.100 0.495983 1.876159 -0.531370 9 C 9 1.9255 1.100 -2.491185 -0.315434 0.061725 10 H 10 1.4430 1.100 -2.698329 -0.015963 -0.962953 11 H 11 1.4430 1.100 -2.169941 -1.353750 0.105958 12 H 12 1.4430 1.100 -3.408454 -0.217840 0.647576 13 C 13 1.9255 1.100 2.420234 -0.384822 0.507556 14 H 14 1.4430 1.100 2.299408 0.028347 1.510131 15 H 15 1.4430 1.100 2.370156 -1.468987 0.551671 16 H 16 1.4430 1.100 3.404721 -0.083987 0.147285 17 H 17 1.4430 1.100 -0.871944 0.180280 1.497715 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.19D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002708 0.001151 0.002738 Rot= 1.000000 -0.000313 0.000442 0.000090 Ang= -0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5663628. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1352. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1352 1227. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1352. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1292 1237. Error on total polarization charges = 0.01175 SCF Done: E(RM062X) = -346.961716857 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.97194104D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64675 -19.63627 -10.64209 -10.60435 -10.54181 Alpha occ. eigenvalues -- -10.53338 -10.52042 -1.18872 -1.17657 -0.88130 Alpha occ. eigenvalues -- -0.85140 -0.79070 -0.67643 -0.67035 -0.57788 Alpha occ. eigenvalues -- -0.56458 -0.54630 -0.52668 -0.52399 -0.50704 Alpha occ. eigenvalues -- -0.46982 -0.46426 -0.45391 -0.44020 -0.43381 Alpha occ. eigenvalues -- -0.41148 -0.34483 -0.29644 Alpha virt. eigenvalues -- 0.00420 0.01533 0.02934 0.03328 0.03719 Alpha virt. eigenvalues -- 0.05609 0.06139 0.06263 0.07297 0.07997 Alpha virt. eigenvalues -- 0.08234 0.09685 0.10387 0.10663 0.12299 Alpha virt. eigenvalues -- 0.12486 0.13352 0.14499 0.14809 0.14942 Alpha virt. eigenvalues -- 0.16746 0.16888 0.18091 0.18875 0.19456 Alpha virt. eigenvalues -- 0.19500 0.21034 0.21492 0.21958 0.23836 Alpha virt. eigenvalues -- 0.24857 0.25184 0.25545 0.25856 0.26193 Alpha virt. eigenvalues -- 0.26381 0.27016 0.27608 0.28322 0.28719 Alpha virt. eigenvalues -- 0.29106 0.29951 0.30263 0.30419 0.30869 Alpha virt. eigenvalues -- 0.31166 0.31699 0.32094 0.32802 0.33410 Alpha virt. eigenvalues -- 0.33580 0.34390 0.35411 0.36340 0.37016 Alpha virt. eigenvalues -- 0.37098 0.37354 0.38052 0.38660 0.39779 Alpha virt. eigenvalues -- 0.40088 0.40867 0.41110 0.41371 0.41914 Alpha virt. eigenvalues -- 0.42681 0.43373 0.44121 0.44352 0.44815 Alpha virt. eigenvalues -- 0.45629 0.47165 0.47980 0.48084 0.48894 Alpha virt. eigenvalues -- 0.49422 0.50009 0.50522 0.51471 0.51792 Alpha virt. eigenvalues -- 0.52822 0.53167 0.53393 0.54623 0.55107 Alpha virt. eigenvalues -- 0.56666 0.57574 0.58082 0.58861 0.59616 Alpha virt. eigenvalues -- 0.60232 0.60576 0.61274 0.63059 0.64315 Alpha virt. eigenvalues -- 0.66130 0.66296 0.68594 0.68712 0.68921 Alpha virt. eigenvalues -- 0.69299 0.70441 0.71547 0.71850 0.72384 Alpha virt. eigenvalues -- 0.73282 0.74168 0.74746 0.75295 0.76603 Alpha virt. eigenvalues -- 0.76939 0.77699 0.77892 0.78947 0.79482 Alpha virt. eigenvalues -- 0.80042 0.80806 0.81881 0.84379 0.84965 Alpha virt. eigenvalues -- 0.85465 0.86644 0.87573 0.89022 0.91200 Alpha virt. eigenvalues -- 0.92353 0.93989 0.95530 0.97092 0.98176 Alpha virt. eigenvalues -- 0.99172 0.99808 1.03536 1.04630 1.04954 Alpha virt. eigenvalues -- 1.05938 1.06342 1.08857 1.09590 1.10694 Alpha virt. eigenvalues -- 1.11051 1.13668 1.15671 1.18874 1.19836 Alpha virt. eigenvalues -- 1.20962 1.21510 1.22610 1.23742 1.25552 Alpha virt. eigenvalues -- 1.26577 1.27153 1.28122 1.28700 1.29507 Alpha virt. eigenvalues -- 1.31574 1.32390 1.33853 1.35338 1.37232 Alpha virt. eigenvalues -- 1.37633 1.38588 1.39509 1.42053 1.42673 Alpha virt. eigenvalues -- 1.45209 1.46269 1.47687 1.49626 1.51370 Alpha virt. eigenvalues -- 1.54024 1.55647 1.56956 1.58509 1.59724 Alpha virt. eigenvalues -- 1.61214 1.62324 1.64300 1.66045 1.66356 Alpha virt. eigenvalues -- 1.67245 1.68617 1.69208 1.70650 1.71735 Alpha virt. eigenvalues -- 1.72589 1.79195 1.82483 1.86170 1.88654 Alpha virt. eigenvalues -- 1.89258 1.90313 1.91858 1.94003 1.96434 Alpha virt. eigenvalues -- 1.99119 2.00469 2.04232 2.07206 2.08923 Alpha virt. eigenvalues -- 2.10291 2.12867 2.13648 2.18354 2.21466 Alpha virt. eigenvalues -- 2.23289 2.26314 2.29666 2.32021 2.33458 Alpha virt. eigenvalues -- 2.35565 2.36958 2.45238 2.45940 2.50003 Alpha virt. eigenvalues -- 2.50648 2.59973 2.61015 2.64541 2.73759 Alpha virt. eigenvalues -- 2.75794 2.76471 2.78654 2.80334 2.81100 Alpha virt. eigenvalues -- 2.81554 2.83692 2.84657 2.85961 2.87855 Alpha virt. eigenvalues -- 2.89553 2.90365 2.91209 2.92163 2.93763 Alpha virt. eigenvalues -- 2.95770 2.96830 2.98195 3.00381 3.01155 Alpha virt. eigenvalues -- 3.02921 3.03384 3.05464 3.06612 3.06874 Alpha virt. eigenvalues -- 3.09895 3.10755 3.12945 3.14002 3.14474 Alpha virt. eigenvalues -- 3.16591 3.18176 3.20807 3.22485 3.24134 Alpha virt. eigenvalues -- 3.24377 3.26062 3.26584 3.27696 3.31472 Alpha virt. eigenvalues -- 3.32730 3.35155 3.36695 3.37347 3.39176 Alpha virt. eigenvalues -- 3.40105 3.42382 3.44038 3.45253 3.46845 Alpha virt. eigenvalues -- 3.48134 3.49088 3.50255 3.51827 3.52410 Alpha virt. eigenvalues -- 3.53827 3.54981 3.55732 3.56710 3.58662 Alpha virt. eigenvalues -- 3.59631 3.62151 3.64082 3.65142 3.67239 Alpha virt. eigenvalues -- 3.68822 3.70701 3.71592 3.72565 3.75247 Alpha virt. eigenvalues -- 3.76721 3.78752 3.79127 3.85757 3.87308 Alpha virt. eigenvalues -- 3.88682 3.91190 3.92403 3.93306 3.95161 Alpha virt. eigenvalues -- 3.97788 4.00388 4.01099 4.02135 4.04992 Alpha virt. eigenvalues -- 4.06177 4.07744 4.10353 4.10712 4.11649 Alpha virt. eigenvalues -- 4.12306 4.12769 4.14491 4.15048 4.15938 Alpha virt. eigenvalues -- 4.19618 4.20409 4.21748 4.23193 4.25687 Alpha virt. eigenvalues -- 4.28510 4.29247 4.31343 4.32293 4.33411 Alpha virt. eigenvalues -- 4.35733 4.37710 4.41400 4.42578 4.45904 Alpha virt. eigenvalues -- 4.47474 4.52212 4.54593 4.59095 4.61264 Alpha virt. eigenvalues -- 4.62675 4.67744 4.69751 4.70321 4.71765 Alpha virt. eigenvalues -- 4.74014 4.75859 4.77158 4.80137 4.85063 Alpha virt. eigenvalues -- 4.89121 4.94475 4.96362 4.97268 4.99708 Alpha virt. eigenvalues -- 5.01461 5.05471 5.10460 5.12046 5.12684 Alpha virt. eigenvalues -- 5.16965 5.20103 5.22346 5.24032 5.26434 Alpha virt. eigenvalues -- 5.27292 5.30926 5.33050 5.35033 5.35907 Alpha virt. eigenvalues -- 5.37427 5.40055 5.41043 5.43171 5.46300 Alpha virt. eigenvalues -- 5.48242 5.52696 5.57954 5.60627 5.64120 Alpha virt. eigenvalues -- 5.65297 5.65936 5.69788 5.71220 5.72034 Alpha virt. eigenvalues -- 5.86078 5.87718 6.19608 6.22711 6.24824 Alpha virt. eigenvalues -- 6.41097 6.49658 6.59300 6.66147 6.73939 Alpha virt. eigenvalues -- 6.74849 6.79022 6.85985 6.90932 6.95129 Alpha virt. eigenvalues -- 7.09068 7.21853 7.23572 7.43957 7.59499 Alpha virt. eigenvalues -- 23.20983 23.67813 23.74604 23.85086 23.92346 Alpha virt. eigenvalues -- 44.46146 44.58289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.794726 -0.353031 0.112981 0.004533 -0.003197 0.008140 2 C -0.353031 6.697032 -0.932223 -0.061272 -0.086991 -0.021004 3 C 0.112981 -0.932223 7.108794 0.306028 0.505494 -0.014574 4 H 0.004533 -0.061272 0.306028 0.327688 0.008892 0.009898 5 H -0.003197 -0.086991 0.505494 0.008892 0.465591 -0.005274 6 C 0.008140 -0.021004 -0.014574 0.009898 -0.005274 5.165880 7 O -0.003811 0.023771 -0.016680 0.000544 -0.000171 0.076944 8 H 0.088109 0.119707 -0.140790 -0.004483 0.001988 0.003732 9 C -0.003762 0.004994 -0.016499 -0.011065 0.005077 -0.088183 10 H 0.001142 -0.005524 0.003583 -0.003740 0.000719 -0.034243 11 H -0.000915 0.010357 -0.033087 -0.003195 -0.004003 -0.062465 12 H 0.000006 0.000946 0.001265 -0.001414 -0.000234 -0.003262 13 C -0.004281 0.087251 -0.191174 0.011149 -0.018050 0.015696 14 H 0.008969 -0.071762 0.042062 0.000555 -0.001052 -0.010576 15 H 0.003714 -0.010383 -0.046890 -0.000285 -0.010909 0.000864 16 H -0.001220 -0.066180 -0.002177 0.002444 -0.000610 0.002220 17 H -0.004209 0.043234 -0.032456 -0.000397 -0.003224 0.373048 7 8 9 10 11 12 1 O -0.003811 0.088109 -0.003762 0.001142 -0.000915 0.000006 2 C 0.023771 0.119707 0.004994 -0.005524 0.010357 0.000946 3 C -0.016680 -0.140790 -0.016499 0.003583 -0.033087 0.001265 4 H 0.000544 -0.004483 -0.011065 -0.003740 -0.003195 -0.001414 5 H -0.000171 0.001988 0.005077 0.000719 -0.004003 -0.000234 6 C 0.076944 0.003732 -0.088183 -0.034243 -0.062465 -0.003262 7 O 8.651333 -0.022608 -0.027014 -0.006476 0.003206 -0.001003 8 H -0.022608 0.581069 0.009150 -0.000252 0.000130 -0.000167 9 C -0.027014 0.009150 5.969997 0.408365 0.431929 0.341235 10 H -0.006476 -0.000252 0.408365 0.367373 0.006471 0.017457 11 H 0.003206 0.000130 0.431929 0.006471 0.407035 0.015042 12 H -0.001003 -0.000167 0.341235 0.017457 0.015042 0.300090 13 C 0.000121 -0.014603 0.002944 -0.000309 -0.000067 0.000033 14 H 0.003031 -0.011576 -0.001611 0.000052 -0.000281 0.000046 15 H -0.000713 -0.000922 0.000090 0.000028 0.000115 -0.000008 16 H 0.000205 0.005518 0.000316 0.000009 -0.000055 -0.000005 17 H -0.039603 0.005697 -0.061426 -0.005038 -0.012470 0.003451 13 14 15 16 17 1 O -0.004281 0.008969 0.003714 -0.001220 -0.004209 2 C 0.087251 -0.071762 -0.010383 -0.066180 0.043234 3 C -0.191174 0.042062 -0.046890 -0.002177 -0.032456 4 H 0.011149 0.000555 -0.000285 0.002444 -0.000397 5 H -0.018050 -0.001052 -0.010909 -0.000610 -0.003224 6 C 0.015696 -0.010576 0.000864 0.002220 0.373048 7 O 0.000121 0.003031 -0.000713 0.000205 -0.039603 8 H -0.014603 -0.011576 -0.000922 0.005518 0.005697 9 C 0.002944 -0.001611 0.000090 0.000316 -0.061426 10 H -0.000309 0.000052 0.000028 0.000009 -0.005038 11 H -0.000067 -0.000281 0.000115 -0.000055 -0.012470 12 H 0.000033 0.000046 -0.000008 -0.000005 0.003451 13 C 5.961496 0.395673 0.422097 0.411847 -0.007817 14 H 0.395673 0.379827 0.006290 0.008654 0.001512 15 H 0.422097 0.006290 0.365478 0.023662 -0.000581 16 H 0.411847 0.008654 0.023662 0.340035 -0.000893 17 H -0.007817 0.001512 -0.000581 -0.000893 0.500545 Mulliken charges: 1 1 O -0.647894 2 C 0.621078 3 C -0.653656 4 H 0.414120 5 H 0.145954 6 C 0.583159 7 O -0.641076 8 H 0.380301 9 C -0.964535 10 H 0.250383 11 H 0.242254 12 H 0.326524 13 C -1.072007 14 H 0.250186 15 H 0.248352 16 H 0.276230 17 H 0.240626 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.267592 2 C 0.621078 3 C -0.093582 6 C 0.823786 7 O -0.641076 9 C -0.145374 13 C -0.297239 Electronic spatial extent (au): = 1022.2546 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8269 Y= -3.7336 Z= 1.0505 Tot= 4.2872 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9010 YY= -49.9865 ZZ= -43.4429 XY= 0.4826 XZ= 1.2941 YZ= -1.2753 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8758 YY= -5.2097 ZZ= 1.3339 XY= 0.4826 XZ= 1.2941 YZ= -1.2753 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.4147 YYY= -55.4966 ZZZ= 9.2512 XYY= 0.5618 XXY= -25.7422 XXZ= 8.5892 XZZ= -7.9530 YZZ= -11.8396 YYZ= -1.5299 XYZ= 0.9486 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -814.7811 YYYY= -309.0804 ZZZZ= -164.6076 XXXY= 17.8545 XXXZ= 14.5172 YYYX= 24.6402 YYYZ= -17.9085 ZZZX= 29.7622 ZZZY= -12.3023 XXYY= -222.7945 XXZZ= -172.0592 YYZZ= -79.9936 XXYZ= -2.3650 YYXZ= 11.2976 ZZXY= 6.5017 N-N= 3.050698267173D+02 E-N=-1.420607651335D+03 KE= 3.453268205832D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.170 6.601 91.329 6.584 2.264 78.023 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000426786 0.000027681 0.000677943 2 6 0.000301437 -0.000091426 0.000162670 3 6 0.000507343 -0.000042955 -0.000206025 4 1 0.000425613 0.000065472 -0.000076859 5 1 0.000941712 -0.000032124 -0.000865547 6 6 -0.000792459 0.000461385 0.000255678 7 8 -0.000694427 0.000267873 -0.000203586 8 1 0.000831973 -0.000322676 -0.001318032 9 6 -0.000458279 0.000057749 0.000255614 10 1 -0.000710171 0.000100873 0.000305827 11 1 0.000139360 0.000261997 0.000076077 12 1 -0.000409229 -0.000588739 0.000360269 13 6 0.000362612 -0.000227823 0.000006579 14 1 0.000309588 -0.000570689 0.000123036 15 1 0.000485336 -0.000232409 -0.000343559 16 1 0.000339015 -0.000012991 0.000107164 17 1 -0.001152638 0.000878804 0.000682751 ------------------------------------------------------------------- Cartesian Forces: Max 0.001318032 RMS 0.000490682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 40 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 2.09853 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.392679 1.529245 -0.392617 2 6 0 1.365764 0.167789 -0.381268 3 6 0 0.484454 -0.557800 -1.068138 4 1 0 -0.249747 -0.092277 -1.712164 5 1 0 0.484661 -1.634013 -0.984729 6 6 0 -1.485766 0.601472 0.674802 7 8 0 -1.332199 1.749779 0.325526 8 1 0 0.501820 1.873587 -0.552019 9 6 0 -2.498063 -0.314441 0.065282 10 1 0 -2.709801 -0.014495 -0.958290 11 1 0 -2.167598 -1.350081 0.106973 12 1 0 -3.414898 -0.227061 0.653680 13 6 0 2.425954 -0.388245 0.507499 14 1 0 2.304386 0.019214 1.512281 15 1 0 2.377905 -1.472723 0.546044 16 1 0 3.409987 -0.083968 0.148827 17 1 0 -0.889537 0.194019 1.508311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.361769 0.000000 3 C 2.374228 1.332283 0.000000 4 H 2.658591 2.109217 1.081911 0.000000 5 H 3.343844 2.094516 1.079441 1.856197 0.000000 6 C 3.207116 3.071578 2.874634 2.776084 3.410868 7 O 2.826539 3.206439 3.250760 2.952465 4.058053 8 H 0.968304 1.919714 2.485623 2.403209 3.534231 9 C 4.329749 3.919326 3.199886 2.874647 3.426432 10 H 4.419668 4.120245 3.241992 2.574149 3.581638 11 H 4.606048 3.876462 3.006988 2.927368 2.882171 12 H 5.224189 4.907317 4.275393 3.953930 4.457629 13 C 2.356827 1.491001 2.506153 3.489109 2.747235 14 H 2.596158 2.118635 3.209932 4.114982 3.504229 15 H 3.295992 2.139069 2.651005 3.729570 2.440011 16 H 2.639156 2.126788 3.203789 4.105729 3.499303 17 H 3.256511 2.942376 3.015157 3.295869 3.383100 6 7 8 9 10 6 C 0.000000 7 O 1.210036 0.000000 8 H 2.659674 2.036918 0.000000 9 C 1.495044 2.384947 3.764017 0.000000 10 H 2.131823 2.580433 3.747589 1.087429 0.000000 11 H 2.143801 3.217886 4.236992 1.087885 1.792362 12 H 2.099634 2.890194 4.605118 1.092902 1.772228 13 C 4.038451 4.327583 3.152897 4.944385 5.353897 14 H 3.925003 4.198570 3.308970 5.026793 5.589896 15 H 4.387119 4.919148 3.990392 5.034661 5.502200 16 H 4.971405 5.087452 3.575002 5.913133 6.219513 17 H 1.102834 2.003826 3.000297 2.219959 3.072615 11 12 13 14 15 11 H 0.000000 12 H 1.765168 0.000000 13 C 4.710231 5.844904 0.000000 14 H 4.883493 5.788615 1.091050 0.000000 15 H 4.568306 5.926198 1.086226 1.779015 0.000000 16 H 5.719637 6.845028 1.090665 1.758410 1.775279 17 H 2.445697 2.699102 3.511856 3.198705 3.792118 16 17 16 H 0.000000 17 H 4.517895 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0642413 1.4711615 1.2727565 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 304.6192560105 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.392679 1.529245 -0.392617 2 C 2 1.9255 1.100 1.365764 0.167789 -0.381268 3 C 3 1.9255 1.100 0.484454 -0.557800 -1.068138 4 H 4 1.4430 1.100 -0.249747 -0.092277 -1.712164 5 H 5 1.4430 1.100 0.484661 -1.634013 -0.984729 6 C 6 1.9255 1.100 -1.485766 0.601472 0.674802 7 O 7 1.7500 1.100 -1.332199 1.749779 0.325526 8 H 8 1.4430 1.100 0.501820 1.873587 -0.552019 9 C 9 1.9255 1.100 -2.498063 -0.314441 0.065282 10 H 10 1.4430 1.100 -2.709801 -0.014495 -0.958290 11 H 11 1.4430 1.100 -2.167598 -1.350081 0.106973 12 H 12 1.4430 1.100 -3.414898 -0.227061 0.653680 13 C 13 1.9255 1.100 2.425954 -0.388245 0.507499 14 H 14 1.4430 1.100 2.304386 0.019214 1.512281 15 H 15 1.4430 1.100 2.377905 -1.472723 0.546044 16 H 16 1.4430 1.100 3.409987 -0.083968 0.148827 17 H 17 1.4430 1.100 -0.889537 0.194019 1.508311 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.20D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002752 0.001135 0.002533 Rot= 1.000000 -0.000209 0.000505 0.000087 Ang= -0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5671875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1347. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1366 971. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1353. Iteration 1 A^-1*A deviation from orthogonality is 3.62D-15 for 1294 1239. Error on total polarization charges = 0.01174 SCF Done: E(RM062X) = -346.962040750 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.96406275D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64748 -19.63615 -10.64177 -10.60442 -10.54170 Alpha occ. eigenvalues -- -10.53344 -10.52016 -1.18854 -1.17710 -0.88119 Alpha occ. eigenvalues -- -0.85125 -0.79066 -0.67637 -0.67038 -0.57731 Alpha occ. eigenvalues -- -0.56471 -0.54622 -0.52643 -0.52382 -0.50707 Alpha occ. eigenvalues -- -0.46946 -0.46409 -0.45367 -0.44032 -0.43350 Alpha occ. eigenvalues -- -0.41338 -0.34448 -0.29602 Alpha virt. eigenvalues -- 0.00447 0.01529 0.02941 0.03336 0.03710 Alpha virt. eigenvalues -- 0.05621 0.06128 0.06261 0.07301 0.07985 Alpha virt. eigenvalues -- 0.08236 0.09668 0.10385 0.10651 0.12289 Alpha virt. eigenvalues -- 0.12462 0.13313 0.14491 0.14850 0.14915 Alpha virt. eigenvalues -- 0.16753 0.16862 0.18096 0.18819 0.19427 Alpha virt. eigenvalues -- 0.19480 0.20987 0.21469 0.21938 0.23767 Alpha virt. eigenvalues -- 0.24840 0.25155 0.25524 0.25847 0.26180 Alpha virt. eigenvalues -- 0.26362 0.26973 0.27579 0.28293 0.28720 Alpha virt. eigenvalues -- 0.29069 0.29924 0.30264 0.30397 0.30789 Alpha virt. eigenvalues -- 0.31162 0.31670 0.32085 0.32809 0.33372 Alpha virt. eigenvalues -- 0.33545 0.34378 0.35381 0.36313 0.36974 Alpha virt. eigenvalues -- 0.37056 0.37325 0.38053 0.38645 0.39707 Alpha virt. eigenvalues -- 0.40018 0.40812 0.41071 0.41320 0.41863 Alpha virt. eigenvalues -- 0.42683 0.43311 0.44051 0.44382 0.44788 Alpha virt. eigenvalues -- 0.45621 0.47059 0.47982 0.47993 0.48866 Alpha virt. eigenvalues -- 0.49188 0.49985 0.50450 0.51392 0.51775 Alpha virt. eigenvalues -- 0.52789 0.53054 0.53298 0.54522 0.55109 Alpha virt. eigenvalues -- 0.56677 0.57550 0.58056 0.58766 0.59519 Alpha virt. eigenvalues -- 0.60244 0.60528 0.61292 0.63091 0.64371 Alpha virt. eigenvalues -- 0.66002 0.66194 0.68526 0.68734 0.68900 Alpha virt. eigenvalues -- 0.69232 0.70432 0.71566 0.71759 0.72349 Alpha virt. eigenvalues -- 0.73246 0.74215 0.74617 0.75160 0.76555 Alpha virt. eigenvalues -- 0.76834 0.77573 0.77795 0.78846 0.79527 Alpha virt. eigenvalues -- 0.80012 0.80757 0.81785 0.84161 0.84776 Alpha virt. eigenvalues -- 0.85436 0.86603 0.87715 0.88944 0.91161 Alpha virt. eigenvalues -- 0.92465 0.93949 0.95619 0.97077 0.98063 Alpha virt. eigenvalues -- 0.99140 0.99671 1.03522 1.04580 1.04813 Alpha virt. eigenvalues -- 1.05988 1.06140 1.08649 1.09624 1.10677 Alpha virt. eigenvalues -- 1.11095 1.13710 1.15688 1.18936 1.19736 Alpha virt. eigenvalues -- 1.20863 1.21510 1.22517 1.23648 1.25580 Alpha virt. eigenvalues -- 1.26411 1.27094 1.27907 1.28892 1.29323 Alpha virt. eigenvalues -- 1.31609 1.32358 1.33642 1.35120 1.37026 Alpha virt. eigenvalues -- 1.37496 1.38718 1.39440 1.42016 1.42542 Alpha virt. eigenvalues -- 1.44988 1.46297 1.47567 1.49331 1.51433 Alpha virt. eigenvalues -- 1.53889 1.55807 1.57014 1.58625 1.59721 Alpha virt. eigenvalues -- 1.61141 1.62259 1.64184 1.65865 1.66313 Alpha virt. eigenvalues -- 1.67157 1.68562 1.69134 1.70427 1.71704 Alpha virt. eigenvalues -- 1.72460 1.79091 1.82580 1.86128 1.88629 Alpha virt. eigenvalues -- 1.89238 1.90204 1.91834 1.93620 1.96176 Alpha virt. eigenvalues -- 1.98877 2.00540 2.04374 2.07151 2.09036 Alpha virt. eigenvalues -- 2.10234 2.12498 2.13532 2.18323 2.21596 Alpha virt. eigenvalues -- 2.23009 2.26075 2.29424 2.32064 2.33524 Alpha virt. eigenvalues -- 2.35444 2.36836 2.45118 2.45923 2.49942 Alpha virt. eigenvalues -- 2.50579 2.59825 2.61001 2.64497 2.73732 Alpha virt. eigenvalues -- 2.75641 2.76652 2.78692 2.80359 2.81045 Alpha virt. eigenvalues -- 2.81597 2.83590 2.84561 2.85794 2.87866 Alpha virt. eigenvalues -- 2.89464 2.90342 2.91209 2.92159 2.93643 Alpha virt. eigenvalues -- 2.95774 2.96868 2.98326 3.00568 3.01065 Alpha virt. eigenvalues -- 3.02822 3.03366 3.05312 3.06628 3.06776 Alpha virt. eigenvalues -- 3.09900 3.10604 3.12930 3.13816 3.14253 Alpha virt. eigenvalues -- 3.16199 3.18065 3.20823 3.22391 3.24273 Alpha virt. eigenvalues -- 3.24321 3.25915 3.26629 3.27519 3.31180 Alpha virt. eigenvalues -- 3.32467 3.34992 3.36586 3.37230 3.38994 Alpha virt. eigenvalues -- 3.39819 3.42137 3.44196 3.45294 3.46817 Alpha virt. eigenvalues -- 3.48018 3.49063 3.50186 3.51611 3.52307 Alpha virt. eigenvalues -- 3.53611 3.54835 3.55577 3.56649 3.58335 Alpha virt. eigenvalues -- 3.59443 3.61669 3.63632 3.65312 3.67037 Alpha virt. eigenvalues -- 3.68811 3.70486 3.71476 3.72659 3.75156 Alpha virt. eigenvalues -- 3.76972 3.78438 3.78915 3.85777 3.87227 Alpha virt. eigenvalues -- 3.88472 3.91249 3.92280 3.93239 3.95124 Alpha virt. eigenvalues -- 3.97633 4.00251 4.01075 4.02036 4.04770 Alpha virt. eigenvalues -- 4.06011 4.07735 4.10164 4.10731 4.11598 Alpha virt. eigenvalues -- 4.12262 4.12766 4.14023 4.14869 4.15742 Alpha virt. eigenvalues -- 4.19284 4.20284 4.21506 4.23162 4.25702 Alpha virt. eigenvalues -- 4.28296 4.29120 4.31357 4.31956 4.33564 Alpha virt. eigenvalues -- 4.35448 4.37467 4.41209 4.42604 4.45912 Alpha virt. eigenvalues -- 4.47347 4.52409 4.54513 4.59160 4.61303 Alpha virt. eigenvalues -- 4.62473 4.67660 4.69597 4.70224 4.71846 Alpha virt. eigenvalues -- 4.74025 4.75842 4.76995 4.80225 4.84985 Alpha virt. eigenvalues -- 4.89052 4.94496 4.96229 4.97315 4.99642 Alpha virt. eigenvalues -- 5.01412 5.05752 5.10289 5.12001 5.12562 Alpha virt. eigenvalues -- 5.16941 5.20073 5.22341 5.23950 5.26340 Alpha virt. eigenvalues -- 5.27373 5.30781 5.32901 5.34648 5.35888 Alpha virt. eigenvalues -- 5.37325 5.39998 5.40924 5.43148 5.46202 Alpha virt. eigenvalues -- 5.48377 5.52606 5.57991 5.60569 5.64098 Alpha virt. eigenvalues -- 5.65344 5.65707 5.69692 5.71249 5.71848 Alpha virt. eigenvalues -- 5.85978 5.88234 6.19754 6.21719 6.24725 Alpha virt. eigenvalues -- 6.41120 6.49660 6.58767 6.65983 6.73263 Alpha virt. eigenvalues -- 6.75125 6.79061 6.86550 6.90547 6.94388 Alpha virt. eigenvalues -- 7.09074 7.21676 7.23630 7.44371 7.59532 Alpha virt. eigenvalues -- 23.20927 23.67552 23.74508 23.84896 23.92324 Alpha virt. eigenvalues -- 44.46020 44.57963 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.787740 -0.339686 0.107973 0.004759 -0.003284 0.008500 2 C -0.339686 6.656141 -0.912989 -0.063804 -0.085237 -0.019696 3 C 0.107973 -0.912989 7.079750 0.314189 0.504896 -0.014092 4 H 0.004759 -0.063804 0.314189 0.331833 0.007931 0.009171 5 H -0.003284 -0.085237 0.504896 0.007931 0.466931 -0.004911 6 C 0.008500 -0.019696 -0.014092 0.009171 -0.004911 5.160904 7 O -0.004349 0.023287 -0.017620 0.000394 -0.000122 0.082450 8 H 0.088956 0.119615 -0.139204 -0.004837 0.001822 0.002513 9 C -0.003227 0.003857 -0.011380 -0.011217 0.005111 -0.084538 10 H 0.001138 -0.005418 0.003503 -0.003583 0.000702 -0.033138 11 H -0.001027 0.010979 -0.034592 -0.003200 -0.004103 -0.063586 12 H 0.000020 0.000742 0.001580 -0.001422 -0.000163 -0.003745 13 C -0.008578 0.088755 -0.192072 0.010448 -0.017811 0.014786 14 H 0.008917 -0.072858 0.043924 0.000569 -0.001006 -0.009803 15 H 0.003436 -0.009583 -0.047118 -0.000281 -0.011065 0.000797 16 H -0.000955 -0.066612 -0.003480 0.002341 -0.000580 0.002082 17 H -0.003679 0.041042 -0.029455 -0.000472 -0.002941 0.374072 7 8 9 10 11 12 1 O -0.004349 0.088956 -0.003227 0.001138 -0.001027 0.000020 2 C 0.023287 0.119615 0.003857 -0.005418 0.010979 0.000742 3 C -0.017620 -0.139204 -0.011380 0.003503 -0.034592 0.001580 4 H 0.000394 -0.004837 -0.011217 -0.003583 -0.003200 -0.001422 5 H -0.000122 0.001822 0.005111 0.000702 -0.004103 -0.000163 6 C 0.082450 0.002513 -0.084538 -0.033138 -0.063586 -0.003745 7 O 8.639532 -0.019403 -0.026962 -0.006507 0.003438 -0.001081 8 H -0.019403 0.578967 0.008662 -0.000320 0.000245 -0.000186 9 C -0.026962 0.008662 5.960994 0.408177 0.431783 0.341818 10 H -0.006507 -0.000320 0.408177 0.367370 0.005752 0.017819 11 H 0.003438 0.000245 0.431783 0.005752 0.410724 0.014804 12 H -0.001081 -0.000186 0.341818 0.017819 0.014804 0.299657 13 C 0.000125 -0.013174 0.002676 -0.000313 0.000039 0.000016 14 H 0.002875 -0.011433 -0.001484 0.000057 -0.000304 0.000043 15 H -0.000672 -0.000970 0.000078 0.000024 0.000114 -0.000007 16 H 0.000178 0.005351 0.000298 0.000009 -0.000052 -0.000005 17 H -0.038995 0.005149 -0.062038 -0.005059 -0.012212 0.003131 13 14 15 16 17 1 O -0.008578 0.008917 0.003436 -0.000955 -0.003679 2 C 0.088755 -0.072858 -0.009583 -0.066612 0.041042 3 C -0.192072 0.043924 -0.047118 -0.003480 -0.029455 4 H 0.010448 0.000569 -0.000281 0.002341 -0.000472 5 H -0.017811 -0.001006 -0.011065 -0.000580 -0.002941 6 C 0.014786 -0.009803 0.000797 0.002082 0.374072 7 O 0.000125 0.002875 -0.000672 0.000178 -0.038995 8 H -0.013174 -0.011433 -0.000970 0.005351 0.005149 9 C 0.002676 -0.001484 0.000078 0.000298 -0.062038 10 H -0.000313 0.000057 0.000024 0.000009 -0.005059 11 H 0.000039 -0.000304 0.000114 -0.000052 -0.012212 12 H 0.000016 0.000043 -0.000007 -0.000005 0.003131 13 C 5.964301 0.394086 0.421711 0.414159 -0.007300 14 H 0.394086 0.381137 0.005600 0.008858 0.001484 15 H 0.421711 0.005600 0.365652 0.023338 -0.000551 16 H 0.414159 0.008858 0.023338 0.340606 -0.000846 17 H -0.007300 0.001484 -0.000551 -0.000846 0.498233 Mulliken charges: 1 1 O -0.646654 2 C 0.631464 3 C -0.653813 4 H 0.407182 5 H 0.143828 6 C 0.578235 7 O -0.636568 8 H 0.378245 9 C -0.962607 10 H 0.249787 11 H 0.241197 12 H 0.326978 13 C -1.071855 14 H 0.249339 15 H 0.249496 16 H 0.275308 17 H 0.240436 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.268409 2 C 0.631464 3 C -0.102802 6 C 0.818671 7 O -0.636568 9 C -0.144644 13 C -0.297712 Electronic spatial extent (au): = 1027.1157 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8024 Y= -3.7108 Z= 1.0096 Tot= 4.2472 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8659 YY= -49.9780 ZZ= -43.3667 XY= 0.5241 XZ= 1.2127 YZ= -1.3637 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8710 YY= -5.2411 ZZ= 1.3702 XY= 0.5241 XZ= 1.2127 YZ= -1.3637 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.2659 YYY= -55.5885 ZZZ= 9.0696 XYY= 0.8241 XXY= -25.8320 XXZ= 8.6230 XZZ= -7.8961 YZZ= -11.7218 YYZ= -1.8522 XYZ= 0.8282 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -819.9469 YYYY= -309.9143 ZZZZ= -164.8143 XXXY= 19.1865 XXXZ= 14.7723 YYYX= 25.9654 YYYZ= -18.5813 ZZZX= 30.0524 ZZZY= -12.7154 XXYY= -223.9058 XXZZ= -172.9714 YYZZ= -79.8156 XXYZ= -2.5676 YYXZ= 11.1172 ZZXY= 6.9374 N-N= 3.046192560105D+02 E-N=-1.419708960366D+03 KE= 3.453229996650D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 86.927 6.654 91.360 6.736 2.216 78.154 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000897045 0.000174342 0.000495257 2 6 0.000287489 -0.000088535 0.000159122 3 6 0.000454010 -0.000062947 -0.000150833 4 1 0.000359680 0.000069053 -0.000025642 5 1 0.000818348 0.000030693 -0.000747658 6 6 -0.000697298 0.000433681 0.000191801 7 8 -0.000628193 0.000198673 -0.000249989 8 1 0.001257741 -0.000446686 -0.000997208 9 6 -0.000429956 0.000028650 0.000241073 10 1 -0.000684180 0.000066049 0.000278965 11 1 0.000128714 0.000263721 0.000042113 12 1 -0.000300586 -0.000547110 0.000338069 13 6 0.000331506 -0.000219622 0.000018890 14 1 0.000304623 -0.000555711 0.000113877 15 1 0.000465059 -0.000202278 -0.000338818 16 1 0.000293430 0.000011829 0.000086019 17 1 -0.001063341 0.000846199 0.000544960 ------------------------------------------------------------------- Cartesian Forces: Max 0.001257741 RMS 0.000471655 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 40 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 2.19846 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.393530 1.527351 -0.381760 2 6 0 1.370028 0.166168 -0.378460 3 6 0 0.491922 -0.558095 -1.070797 4 1 0 -0.243586 -0.091062 -1.712346 5 1 0 0.498668 -1.634935 -0.997299 6 6 0 -1.498466 0.608973 0.677364 7 8 0 -1.343102 1.754254 0.319988 8 1 0 0.508706 1.870983 -0.570164 9 6 0 -2.505095 -0.313579 0.068706 10 1 0 -2.722303 -0.013386 -0.953618 11 1 0 -2.164977 -1.346298 0.107623 12 1 0 -3.420874 -0.236760 0.660379 13 6 0 2.431873 -0.391710 0.507372 14 1 0 2.309702 0.009430 1.514593 15 1 0 2.386245 -1.476503 0.539846 16 1 0 3.415263 -0.083489 0.150272 17 1 0 -0.907535 0.208659 1.518301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.361389 0.000000 3 C 2.374184 1.332276 0.000000 4 H 2.658922 2.109306 1.081979 0.000000 5 H 3.343609 2.094327 1.079367 1.856281 0.000000 6 C 3.213845 3.088543 2.894781 2.788456 3.439209 7 O 2.834270 3.220391 3.263212 2.957111 4.076023 8 H 0.967726 1.919641 2.480188 2.391682 3.531856 9 C 4.334884 3.930229 3.215644 2.887228 3.450354 10 H 4.431814 4.136450 3.262159 2.593403 3.606381 11 H 4.600036 3.875577 3.011487 2.929105 2.898133 12 H 5.232268 4.918769 4.290711 3.968150 4.479465 13 C 2.356164 1.491121 2.506334 3.489358 2.747166 14 H 2.596076 2.119246 3.211020 4.116129 3.506192 15 H 3.295145 2.138773 2.650680 3.729320 2.439439 16 H 2.639179 2.127174 3.203464 4.105676 3.497203 17 H 3.262526 2.964254 3.041352 3.311758 3.421183 6 7 8 9 10 6 C 0.000000 7 O 1.209762 0.000000 8 H 2.679129 2.057957 0.000000 9 C 1.494948 2.385226 3.776700 0.000000 10 H 2.131950 2.578531 3.759960 1.087401 0.000000 11 H 2.142878 3.214654 4.237791 1.087982 1.792624 12 H 2.100287 2.897782 4.625842 1.092991 1.772819 13 C 4.059289 4.346344 3.159025 4.957034 5.370582 14 H 3.944939 4.220719 3.324933 5.037579 5.604789 15 H 4.411247 4.939044 3.995365 5.049711 5.519820 16 H 4.990196 5.103737 3.575900 5.925389 6.236441 17 H 1.103008 2.003631 3.021712 2.219518 3.074585 11 12 13 14 15 11 H 0.000000 12 H 1.764622 0.000000 13 C 4.711908 5.856797 0.000000 14 H 4.882655 5.799120 1.091025 0.000000 15 H 4.573554 5.939202 1.086238 1.778761 0.000000 16 H 5.721502 6.856856 1.090677 1.758486 1.775143 17 H 2.447257 2.692824 3.540348 3.223402 3.827027 16 17 16 H 0.000000 17 H 4.543505 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0615815 1.4613477 1.2648604 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 304.1789019910 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.393530 1.527351 -0.381760 2 C 2 1.9255 1.100 1.370028 0.166168 -0.378460 3 C 3 1.9255 1.100 0.491922 -0.558095 -1.070797 4 H 4 1.4430 1.100 -0.243586 -0.091062 -1.712346 5 H 5 1.4430 1.100 0.498668 -1.634935 -0.997299 6 C 6 1.9255 1.100 -1.498466 0.608973 0.677364 7 O 7 1.7500 1.100 -1.343102 1.754254 0.319988 8 H 8 1.4430 1.100 0.508706 1.870983 -0.570164 9 C 9 1.9255 1.100 -2.505095 -0.313579 0.068706 10 H 10 1.4430 1.100 -2.722303 -0.013386 -0.953618 11 H 11 1.4430 1.100 -2.164977 -1.346298 0.107623 12 H 12 1.4430 1.100 -3.420874 -0.236760 0.660379 13 C 13 1.9255 1.100 2.431873 -0.391710 0.507372 14 H 14 1.4430 1.100 2.309702 0.009430 1.514593 15 H 15 1.4430 1.100 2.386245 -1.476503 0.539846 16 H 16 1.4430 1.100 3.415263 -0.083489 0.150272 17 H 17 1.4430 1.100 -0.907535 0.208659 1.518301 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.21D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002885 0.001117 0.002121 Rot= 1.000000 -0.000059 0.000532 0.000077 Ang= -0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5688387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1353. Iteration 1 A*A^-1 deviation from orthogonality is 1.38D-15 for 1353 1343. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1353. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1295 1241. Error on total polarization charges = 0.01173 SCF Done: E(RM062X) = -346.962330756 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.94941159D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64807 -19.63606 -10.64146 -10.60448 -10.54159 Alpha occ. eigenvalues -- -10.53351 -10.51991 -1.18840 -1.17764 -0.88113 Alpha occ. eigenvalues -- -0.85114 -0.79062 -0.67640 -0.67045 -0.57679 Alpha occ. eigenvalues -- -0.56482 -0.54615 -0.52619 -0.52366 -0.50712 Alpha occ. eigenvalues -- -0.46914 -0.46394 -0.45342 -0.44046 -0.43323 Alpha occ. eigenvalues -- -0.41511 -0.34416 -0.29566 Alpha virt. eigenvalues -- 0.00473 0.01525 0.02948 0.03344 0.03701 Alpha virt. eigenvalues -- 0.05633 0.06118 0.06259 0.07305 0.07972 Alpha virt. eigenvalues -- 0.08240 0.09650 0.10383 0.10639 0.12278 Alpha virt. eigenvalues -- 0.12437 0.13279 0.14483 0.14889 0.14895 Alpha virt. eigenvalues -- 0.16758 0.16840 0.18101 0.18766 0.19404 Alpha virt. eigenvalues -- 0.19459 0.20943 0.21446 0.21922 0.23696 Alpha virt. eigenvalues -- 0.24820 0.25126 0.25502 0.25838 0.26172 Alpha virt. eigenvalues -- 0.26347 0.26944 0.27553 0.28260 0.28719 Alpha virt. eigenvalues -- 0.29030 0.29895 0.30260 0.30371 0.30718 Alpha virt. eigenvalues -- 0.31159 0.31640 0.32080 0.32818 0.33331 Alpha virt. eigenvalues -- 0.33513 0.34369 0.35353 0.36285 0.36930 Alpha virt. eigenvalues -- 0.37019 0.37299 0.38067 0.38631 0.39632 Alpha virt. eigenvalues -- 0.39957 0.40757 0.41030 0.41271 0.41803 Alpha virt. eigenvalues -- 0.42681 0.43257 0.43978 0.44416 0.44763 Alpha virt. eigenvalues -- 0.45621 0.46952 0.47882 0.47987 0.48833 Alpha virt. eigenvalues -- 0.48974 0.49967 0.50382 0.51314 0.51760 Alpha virt. eigenvalues -- 0.52713 0.52987 0.53217 0.54428 0.55114 Alpha virt. eigenvalues -- 0.56688 0.57501 0.58023 0.58655 0.59448 Alpha virt. eigenvalues -- 0.60214 0.60526 0.61318 0.63110 0.64441 Alpha virt. eigenvalues -- 0.65864 0.66108 0.68457 0.68702 0.68884 Alpha virt. eigenvalues -- 0.69188 0.70448 0.71564 0.71671 0.72325 Alpha virt. eigenvalues -- 0.73215 0.74231 0.74538 0.75026 0.76487 Alpha virt. eigenvalues -- 0.76733 0.77414 0.77763 0.78749 0.79535 Alpha virt. eigenvalues -- 0.80037 0.80715 0.81688 0.83903 0.84615 Alpha virt. eigenvalues -- 0.85406 0.86559 0.87865 0.88890 0.91134 Alpha virt. eigenvalues -- 0.92549 0.93927 0.95679 0.97090 0.97962 Alpha virt. eigenvalues -- 0.99000 0.99651 1.03510 1.04491 1.04690 Alpha virt. eigenvalues -- 1.05892 1.06115 1.08459 1.09679 1.10640 Alpha virt. eigenvalues -- 1.11131 1.13735 1.15695 1.18912 1.19723 Alpha virt. eigenvalues -- 1.20793 1.21512 1.22410 1.23544 1.25498 Alpha virt. eigenvalues -- 1.26340 1.27020 1.27715 1.29031 1.29207 Alpha virt. eigenvalues -- 1.31639 1.32324 1.33405 1.34937 1.36847 Alpha virt. eigenvalues -- 1.37333 1.38854 1.39363 1.41970 1.42427 Alpha virt. eigenvalues -- 1.44793 1.46360 1.47449 1.49017 1.51495 Alpha virt. eigenvalues -- 1.53750 1.55939 1.57146 1.58728 1.59742 Alpha virt. eigenvalues -- 1.61086 1.62194 1.64064 1.65667 1.66328 Alpha virt. eigenvalues -- 1.67065 1.68506 1.68946 1.70286 1.71704 Alpha virt. eigenvalues -- 1.72347 1.78990 1.82683 1.86099 1.88607 Alpha virt. eigenvalues -- 1.89192 1.90115 1.91806 1.93274 1.95964 Alpha virt. eigenvalues -- 1.98642 2.00611 2.04494 2.07101 2.09123 Alpha virt. eigenvalues -- 2.10216 2.12160 2.13425 2.18272 2.21711 Alpha virt. eigenvalues -- 2.22753 2.25832 2.29203 2.32008 2.33582 Alpha virt. eigenvalues -- 2.35370 2.36710 2.44904 2.46080 2.49822 Alpha virt. eigenvalues -- 2.50581 2.59673 2.61010 2.64446 2.73662 Alpha virt. eigenvalues -- 2.75535 2.76882 2.78729 2.80329 2.80990 Alpha virt. eigenvalues -- 2.81676 2.83499 2.84423 2.85636 2.87847 Alpha virt. eigenvalues -- 2.89387 2.90340 2.91161 2.92186 2.93521 Alpha virt. eigenvalues -- 2.95747 2.96889 2.98491 3.00697 3.01020 Alpha virt. eigenvalues -- 3.02663 3.03435 3.05132 3.06678 3.06703 Alpha virt. eigenvalues -- 3.09892 3.10471 3.12807 3.13575 3.14070 Alpha virt. eigenvalues -- 3.15900 3.17977 3.20843 3.22308 3.24254 Alpha virt. eigenvalues -- 3.24424 3.25793 3.26640 3.27378 3.30938 Alpha virt. eigenvalues -- 3.32196 3.34842 3.36442 3.37146 3.38823 Alpha virt. eigenvalues -- 3.39564 3.41918 3.44362 3.45327 3.46794 Alpha virt. eigenvalues -- 3.47888 3.49068 3.50097 3.51416 3.52241 Alpha virt. eigenvalues -- 3.53401 3.54695 3.55402 3.56572 3.58044 Alpha virt. eigenvalues -- 3.59330 3.61180 3.63217 3.65502 3.66910 Alpha virt. eigenvalues -- 3.68809 3.70264 3.71356 3.72760 3.75040 Alpha virt. eigenvalues -- 3.77207 3.78167 3.78744 3.85818 3.87163 Alpha virt. eigenvalues -- 3.88311 3.91311 3.92195 3.93188 3.95099 Alpha virt. eigenvalues -- 3.97496 4.00141 4.01059 4.01949 4.04563 Alpha virt. eigenvalues -- 4.05820 4.07700 4.09943 4.10798 4.11531 Alpha virt. eigenvalues -- 4.12166 4.12714 4.13639 4.14774 4.15579 Alpha virt. eigenvalues -- 4.18956 4.20180 4.21270 4.23153 4.25699 Alpha virt. eigenvalues -- 4.28121 4.28991 4.31358 4.31697 4.33741 Alpha virt. eigenvalues -- 4.35227 4.37256 4.41039 4.42679 4.45951 Alpha virt. eigenvalues -- 4.47229 4.52594 4.54462 4.59243 4.61324 Alpha virt. eigenvalues -- 4.62293 4.67589 4.69430 4.70130 4.71944 Alpha virt. eigenvalues -- 4.74041 4.75831 4.76819 4.80347 4.84902 Alpha virt. eigenvalues -- 4.89010 4.94446 4.96140 4.97400 4.99636 Alpha virt. eigenvalues -- 5.01395 5.06066 5.10180 5.11939 5.12477 Alpha virt. eigenvalues -- 5.16926 5.20057 5.22360 5.23875 5.26242 Alpha virt. eigenvalues -- 5.27442 5.30632 5.32760 5.34301 5.35863 Alpha virt. eigenvalues -- 5.37237 5.39967 5.40801 5.43131 5.46119 Alpha virt. eigenvalues -- 5.48533 5.52569 5.58032 5.60506 5.64050 Alpha virt. eigenvalues -- 5.65386 5.65508 5.69591 5.71291 5.71739 Alpha virt. eigenvalues -- 5.85894 5.88722 6.19798 6.20975 6.24705 Alpha virt. eigenvalues -- 6.41141 6.49931 6.58311 6.65741 6.72585 Alpha virt. eigenvalues -- 6.75347 6.79291 6.87051 6.90300 6.93718 Alpha virt. eigenvalues -- 7.09095 7.21518 7.23673 7.44856 7.59765 Alpha virt. eigenvalues -- 23.20877 23.67333 23.74415 23.84725 23.92298 Alpha virt. eigenvalues -- 44.45879 44.57742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.780274 -0.326810 0.102625 0.004941 -0.003398 0.008811 2 C -0.326810 6.614271 -0.889825 -0.066190 -0.083315 -0.018092 3 C 0.102625 -0.889825 7.044398 0.322332 0.504063 -0.013859 4 H 0.004941 -0.066190 0.322332 0.336325 0.006869 0.008420 5 H -0.003398 -0.083315 0.504063 0.006869 0.468272 -0.004551 6 C 0.008811 -0.018092 -0.013859 0.008420 -0.004551 5.156707 7 O -0.004625 0.023115 -0.018477 0.000194 -0.000064 0.087507 8 H 0.090023 0.118759 -0.136816 -0.005222 0.001705 0.001496 9 C -0.002757 0.002505 -0.006256 -0.011254 0.005106 -0.081334 10 H 0.001129 -0.005303 0.003408 -0.003411 0.000673 -0.032130 11 H -0.001129 0.011591 -0.036056 -0.003234 -0.004168 -0.064646 12 H 0.000031 0.000535 0.001878 -0.001418 -0.000098 -0.004130 13 C -0.012038 0.089058 -0.191736 0.009767 -0.017640 0.013873 14 H 0.008949 -0.073863 0.045419 0.000586 -0.000969 -0.009074 15 H 0.003186 -0.008877 -0.047335 -0.000270 -0.011205 0.000737 16 H -0.000872 -0.066883 -0.004694 0.002234 -0.000551 0.001958 17 H -0.003211 0.038791 -0.026529 -0.000522 -0.002695 0.375261 7 8 9 10 11 12 1 O -0.004625 0.090023 -0.002757 0.001129 -0.001129 0.000031 2 C 0.023115 0.118759 0.002505 -0.005303 0.011591 0.000535 3 C -0.018477 -0.136816 -0.006256 0.003408 -0.036056 0.001878 4 H 0.000194 -0.005222 -0.011254 -0.003411 -0.003234 -0.001418 5 H -0.000064 0.001705 0.005106 0.000673 -0.004168 -0.000098 6 C 0.087507 0.001496 -0.081334 -0.032130 -0.064646 -0.004130 7 O 8.628270 -0.016835 -0.026780 -0.006588 0.003691 -0.001211 8 H -0.016835 0.577490 0.008188 -0.000373 0.000356 -0.000200 9 C -0.026780 0.008188 5.953302 0.408132 0.431427 0.342260 10 H -0.006588 -0.000373 0.408132 0.367206 0.005033 0.018184 11 H 0.003691 0.000356 0.431427 0.005033 0.414379 0.014570 12 H -0.001211 -0.000200 0.342260 0.018184 0.014570 0.299209 13 C 0.000154 -0.012180 0.002370 -0.000313 0.000142 0.000000 14 H 0.002705 -0.011278 -0.001356 0.000062 -0.000328 0.000040 15 H -0.000635 -0.001017 0.000067 0.000021 0.000115 -0.000006 16 H 0.000149 0.005230 0.000283 0.000008 -0.000049 -0.000005 17 H -0.038344 0.004603 -0.062840 -0.005097 -0.011925 0.002841 13 14 15 16 17 1 O -0.012038 0.008949 0.003186 -0.000872 -0.003211 2 C 0.089058 -0.073863 -0.008877 -0.066883 0.038791 3 C -0.191736 0.045419 -0.047335 -0.004694 -0.026529 4 H 0.009767 0.000586 -0.000270 0.002234 -0.000522 5 H -0.017640 -0.000969 -0.011205 -0.000551 -0.002695 6 C 0.013873 -0.009074 0.000737 0.001958 0.375261 7 O 0.000154 0.002705 -0.000635 0.000149 -0.038344 8 H -0.012180 -0.011278 -0.001017 0.005230 0.004603 9 C 0.002370 -0.001356 0.000067 0.000283 -0.062840 10 H -0.000313 0.000062 0.000021 0.000008 -0.005097 11 H 0.000142 -0.000328 0.000115 -0.000049 -0.011925 12 H 0.000000 0.000040 -0.000006 -0.000005 0.002841 13 C 5.966366 0.392907 0.421336 0.416223 -0.006776 14 H 0.392907 0.382389 0.004985 0.008979 0.001468 15 H 0.421336 0.004985 0.365850 0.022974 -0.000527 16 H 0.416223 0.008979 0.022974 0.341414 -0.000799 17 H -0.006776 0.001468 -0.000527 -0.000799 0.495796 Mulliken charges: 1 1 O -0.645128 2 C 0.640533 3 C -0.652539 4 H 0.399853 5 H 0.141965 6 C 0.573046 7 O -0.632226 8 H 0.376073 9 C -0.961063 10 H 0.249359 11 H 0.240232 12 H 0.327520 13 C -1.071513 14 H 0.248379 15 H 0.250601 16 H 0.274401 17 H 0.240505 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.269056 2 C 0.640533 3 C -0.110721 6 C 0.813551 7 O -0.632226 9 C -0.143951 13 C -0.298130 Electronic spatial extent (au): = 1032.0232 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7779 Y= -3.6906 Z= 0.9764 Tot= 4.2113 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8267 YY= -49.9710 ZZ= -43.2932 XY= 0.5667 XZ= 1.1294 YZ= -1.4323 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8703 YY= -5.2741 ZZ= 1.4038 XY= 0.5667 XZ= 1.1294 YZ= -1.4323 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.1113 YYY= -55.6816 ZZZ= 8.9305 XYY= 1.0915 XXY= -25.9240 XXZ= 8.6714 XZZ= -7.8355 YZZ= -11.6134 YYZ= -2.1242 XYZ= 0.7051 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -825.2587 YYYY= -310.7663 ZZZZ= -164.9262 XXXY= 20.5423 XXXZ= 14.9796 YYYX= 27.3203 YYYZ= -19.1223 ZZZX= 30.2969 ZZZY= -13.0532 XXYY= -225.0326 XXZZ= -173.8694 YYZZ= -79.6393 XXYZ= -2.7387 YYXZ= 10.9144 ZZXY= 7.3712 N-N= 3.041789019910D+02 E-N=-1.418831517340D+03 KE= 3.453209387934D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 86.676 6.705 91.372 6.875 2.163 78.282 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000646928 0.000111415 0.000483635 2 6 0.000253854 -0.000082847 0.000134589 3 6 0.000393712 -0.000063805 -0.000121717 4 1 0.000301762 0.000060019 0.000007968 5 1 0.000694521 0.000036745 -0.000627250 6 6 -0.000626238 0.000414059 0.000134250 7 8 -0.000550541 0.000148998 -0.000295240 8 1 0.001006548 -0.000358098 -0.000801506 9 6 -0.000396131 0.000014832 0.000213369 10 1 -0.000655652 0.000035344 0.000255366 11 1 0.000126628 0.000254377 0.000016949 12 1 -0.000227093 -0.000510796 0.000322691 13 6 0.000304371 -0.000198043 0.000011953 14 1 0.000281758 -0.000524187 0.000090922 15 1 0.000442743 -0.000172735 -0.000332129 16 1 0.000259171 0.000033372 0.000071283 17 1 -0.000962483 0.000801347 0.000434866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006548 RMS 0.000409116 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 40 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09981 NET REACTION COORDINATE UP TO THIS POINT = 2.29827 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.394410 1.525389 -0.370583 2 6 0 1.374352 0.164482 -0.375567 3 6 0 0.499207 -0.558360 -1.073138 4 1 0 -0.237836 -0.089827 -1.711936 5 1 0 0.512074 -1.635680 -1.009132 6 6 0 -1.511217 0.616716 0.679045 7 8 0 -1.353864 1.758678 0.312816 8 1 0 0.515942 1.868331 -0.586256 9 6 0 -2.512222 -0.312806 0.072002 10 1 0 -2.735744 -0.012656 -0.948945 11 1 0 -2.162009 -1.342372 0.107944 12 1 0 -3.426361 -0.246905 0.667658 13 6 0 2.437999 -0.395281 0.507072 14 1 0 2.315169 -0.000851 1.516833 15 1 0 2.395174 -1.480366 0.533076 16 1 0 3.420574 -0.082577 0.151589 17 1 0 -0.925647 0.224087 1.527523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.361064 0.000000 3 C 2.374232 1.332285 0.000000 4 H 2.659394 2.109433 1.082044 0.000000 5 H 3.343444 2.094161 1.079297 1.856330 0.000000 6 C 3.220259 3.105355 2.914233 2.799552 3.466545 7 O 2.841561 3.233960 3.274661 2.960086 4.092791 8 H 0.967383 1.919469 2.475109 2.381117 3.529438 9 C 4.340117 3.941266 3.231153 2.899135 3.473502 10 H 4.445026 4.153676 3.283006 2.612978 3.631274 11 H 4.593599 3.874305 3.015245 2.929722 2.912835 12 H 5.240114 4.929949 4.305515 3.981687 4.500177 13 C 2.355489 1.491218 2.506506 3.489613 2.747118 14 H 2.596063 2.119823 3.211927 4.117123 3.507751 15 H 3.294342 2.138512 2.650416 3.729131 2.438974 16 H 2.638856 2.127430 3.203234 4.105697 3.495537 17 H 3.267852 2.985850 3.066899 3.326518 3.458381 6 7 8 9 10 6 C 0.000000 7 O 1.209529 0.000000 8 H 2.697574 2.077626 0.000000 9 C 1.494833 2.385546 3.789518 0.000000 10 H 2.132119 2.576675 3.774006 1.087375 0.000000 11 H 2.141895 3.211165 4.238154 1.088093 1.792855 12 H 2.100892 2.905773 4.646319 1.093069 1.773480 13 C 4.080444 4.365261 3.164429 4.969988 5.388321 14 H 3.965413 4.243513 3.339767 5.048619 5.620669 15 H 4.436096 4.959355 3.999774 5.065404 5.538671 16 H 5.008970 5.119715 3.575940 5.937795 6.254304 17 H 1.103161 2.003460 3.041346 2.219013 3.076588 11 12 13 14 15 11 H 0.000000 12 H 1.764062 0.000000 13 C 4.713424 5.868435 0.000000 14 H 4.881574 5.809200 1.090999 0.000000 15 H 4.579049 5.952294 1.086242 1.778523 0.000000 16 H 5.723131 6.868322 1.090690 1.758548 1.775048 17 H 2.448998 2.686032 3.569182 3.248630 3.862893 16 17 16 H 0.000000 17 H 4.569122 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0601769 1.4516914 1.2570160 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 303.7519101308 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.394410 1.525389 -0.370583 2 C 2 1.9255 1.100 1.374352 0.164482 -0.375567 3 C 3 1.9255 1.100 0.499207 -0.558360 -1.073138 4 H 4 1.4430 1.100 -0.237836 -0.089827 -1.711936 5 H 5 1.4430 1.100 0.512074 -1.635680 -1.009132 6 C 6 1.9255 1.100 -1.511217 0.616716 0.679045 7 O 7 1.7500 1.100 -1.353864 1.758678 0.312816 8 H 8 1.4430 1.100 0.515942 1.868331 -0.586256 9 C 9 1.9255 1.100 -2.512222 -0.312806 0.072002 10 H 10 1.4430 1.100 -2.735744 -0.012656 -0.948945 11 H 11 1.4430 1.100 -2.162009 -1.342372 0.107944 12 H 12 1.4430 1.100 -3.426361 -0.246905 0.667658 13 C 13 1.9255 1.100 2.437999 -0.395281 0.507072 14 H 14 1.4430 1.100 2.315169 -0.000851 1.516833 15 H 15 1.4430 1.100 2.395174 -1.480366 0.533076 16 H 16 1.4430 1.100 3.420574 -0.082577 0.151589 17 H 17 1.4430 1.100 -0.925647 0.224087 1.527523 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.21D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002865 0.001099 0.001799 Rot= 1.000000 0.000030 0.000586 0.000082 Ang= 0.07 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5663628. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1354. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1344 1019. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1365. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1275 1237. Error on total polarization charges = 0.01173 SCF Done: E(RM062X) = -346.962588665 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.92054466D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64860 -19.63599 -10.64118 -10.60452 -10.54150 Alpha occ. eigenvalues -- -10.53356 -10.51967 -1.18827 -1.17809 -0.88105 Alpha occ. eigenvalues -- -0.85106 -0.79058 -0.67642 -0.67045 -0.57633 Alpha occ. eigenvalues -- -0.56492 -0.54609 -0.52594 -0.52352 -0.50717 Alpha occ. eigenvalues -- -0.46885 -0.46381 -0.45313 -0.44062 -0.43298 Alpha occ. eigenvalues -- -0.41671 -0.34389 -0.29532 Alpha virt. eigenvalues -- 0.00497 0.01520 0.02954 0.03352 0.03694 Alpha virt. eigenvalues -- 0.05646 0.06108 0.06256 0.07310 0.07959 Alpha virt. eigenvalues -- 0.08245 0.09633 0.10380 0.10626 0.12266 Alpha virt. eigenvalues -- 0.12412 0.13248 0.14475 0.14867 0.14938 Alpha virt. eigenvalues -- 0.16759 0.16822 0.18106 0.18714 0.19385 Alpha virt. eigenvalues -- 0.19439 0.20900 0.21422 0.21910 0.23623 Alpha virt. eigenvalues -- 0.24797 0.25096 0.25480 0.25826 0.26167 Alpha virt. eigenvalues -- 0.26337 0.26925 0.27533 0.28227 0.28717 Alpha virt. eigenvalues -- 0.28991 0.29864 0.30252 0.30345 0.30655 Alpha virt. eigenvalues -- 0.31156 0.31612 0.32077 0.32827 0.33288 Alpha virt. eigenvalues -- 0.33485 0.34361 0.35328 0.36256 0.36874 Alpha virt. eigenvalues -- 0.36990 0.37274 0.38091 0.38619 0.39554 Alpha virt. eigenvalues -- 0.39904 0.40702 0.40984 0.41224 0.41741 Alpha virt. eigenvalues -- 0.42669 0.43218 0.43905 0.44451 0.44741 Alpha virt. eigenvalues -- 0.45627 0.46847 0.47772 0.47969 0.48752 Alpha virt. eigenvalues -- 0.48828 0.49954 0.50317 0.51241 0.51748 Alpha virt. eigenvalues -- 0.52588 0.52974 0.53145 0.54338 0.55123 Alpha virt. eigenvalues -- 0.56701 0.57428 0.57984 0.58542 0.59399 Alpha virt. eigenvalues -- 0.60149 0.60566 0.61349 0.63121 0.64527 Alpha virt. eigenvalues -- 0.65721 0.66038 0.68385 0.68616 0.68863 Alpha virt. eigenvalues -- 0.69182 0.70471 0.71486 0.71655 0.72309 Alpha virt. eigenvalues -- 0.73187 0.74181 0.74531 0.74901 0.76401 Alpha virt. eigenvalues -- 0.76630 0.77272 0.77745 0.78661 0.79505 Alpha virt. eigenvalues -- 0.80101 0.80674 0.81591 0.83626 0.84470 Alpha virt. eigenvalues -- 0.85376 0.86506 0.87994 0.88867 0.91120 Alpha virt. eigenvalues -- 0.92604 0.93917 0.95704 0.97133 0.97855 Alpha virt. eigenvalues -- 0.98825 0.99690 1.03503 1.04341 1.04615 Alpha virt. eigenvalues -- 1.05743 1.06181 1.08287 1.09748 1.10588 Alpha virt. eigenvalues -- 1.11153 1.13745 1.15688 1.18825 1.19780 Alpha virt. eigenvalues -- 1.20738 1.21528 1.22289 1.23431 1.25319 Alpha virt. eigenvalues -- 1.26351 1.26932 1.27544 1.29016 1.29252 Alpha virt. eigenvalues -- 1.31660 1.32294 1.33149 1.34792 1.36697 Alpha virt. eigenvalues -- 1.37151 1.38965 1.39295 1.41914 1.42335 Alpha virt. eigenvalues -- 1.44620 1.46443 1.47338 1.48690 1.51542 Alpha virt. eigenvalues -- 1.53615 1.56033 1.57349 1.58803 1.59793 Alpha virt. eigenvalues -- 1.61051 1.62131 1.63945 1.65476 1.66356 Alpha virt. eigenvalues -- 1.66970 1.68436 1.68692 1.70227 1.71710 Alpha virt. eigenvalues -- 1.72247 1.78884 1.82794 1.86079 1.88585 Alpha virt. eigenvalues -- 1.89110 1.90049 1.91773 1.92962 1.95783 Alpha virt. eigenvalues -- 1.98418 2.00681 2.04599 2.07068 2.09188 Alpha virt. eigenvalues -- 2.10224 2.11853 2.13320 2.18212 2.21812 Alpha virt. eigenvalues -- 2.22521 2.25595 2.29001 2.31871 2.33637 Alpha virt. eigenvalues -- 2.35329 2.36589 2.44662 2.46303 2.49683 Alpha virt. eigenvalues -- 2.50622 2.59528 2.61024 2.64400 2.73556 Alpha virt. eigenvalues -- 2.75471 2.77139 2.78771 2.80271 2.80940 Alpha virt. eigenvalues -- 2.81745 2.83437 2.84237 2.85508 2.87834 Alpha virt. eigenvalues -- 2.89325 2.90351 2.91066 2.92229 2.93407 Alpha virt. eigenvalues -- 2.95688 2.96908 2.98679 3.00714 3.01075 Alpha virt. eigenvalues -- 3.02498 3.03539 3.04936 3.06645 3.06749 Alpha virt. eigenvalues -- 3.09842 3.10384 3.12498 3.13397 3.13929 Alpha virt. eigenvalues -- 3.15707 3.17894 3.20866 3.22225 3.24177 Alpha virt. eigenvalues -- 3.24553 3.25715 3.26623 3.27264 3.30728 Alpha virt. eigenvalues -- 3.31929 3.34703 3.36266 3.37088 3.38665 Alpha virt. eigenvalues -- 3.39327 3.41718 3.44529 3.45341 3.46774 Alpha virt. eigenvalues -- 3.47752 3.49089 3.49988 3.51245 3.52182 Alpha virt. eigenvalues -- 3.53200 3.54552 3.55200 3.56475 3.57803 Alpha virt. eigenvalues -- 3.59238 3.60728 3.62823 3.65654 3.66863 Alpha virt. eigenvalues -- 3.68807 3.70031 3.71230 3.72877 3.74905 Alpha virt. eigenvalues -- 3.77337 3.77968 3.78621 3.85863 3.87115 Alpha virt. eigenvalues -- 3.88185 3.91357 3.92137 3.93155 3.95077 Alpha virt. eigenvalues -- 3.97363 4.00031 4.01041 4.01872 4.04361 Alpha virt. eigenvalues -- 4.05602 4.07636 4.09737 4.10856 4.11465 Alpha virt. eigenvalues -- 4.11954 4.12599 4.13416 4.14681 4.15451 Alpha virt. eigenvalues -- 4.18631 4.20081 4.21034 4.23139 4.25660 Alpha virt. eigenvalues -- 4.27980 4.28857 4.31231 4.31612 4.33898 Alpha virt. eigenvalues -- 4.35077 4.37067 4.40879 4.42745 4.46017 Alpha virt. eigenvalues -- 4.47112 4.52752 4.54412 4.59333 4.61317 Alpha virt. eigenvalues -- 4.62136 4.67520 4.69255 4.70031 4.72052 Alpha virt. eigenvalues -- 4.74048 4.75820 4.76636 4.80488 4.84814 Alpha virt. eigenvalues -- 4.88986 4.94339 4.96090 4.97495 4.99658 Alpha virt. eigenvalues -- 5.01394 5.06376 5.10077 5.11843 5.12395 Alpha virt. eigenvalues -- 5.16913 5.20047 5.22394 5.23800 5.26140 Alpha virt. eigenvalues -- 5.27506 5.30473 5.32616 5.34014 5.35825 Alpha virt. eigenvalues -- 5.37157 5.39955 5.40674 5.43121 5.46046 Alpha virt. eigenvalues -- 5.48706 5.52581 5.58073 5.60436 5.63956 Alpha virt. eigenvalues -- 5.65237 5.65520 5.69471 5.71322 5.71684 Alpha virt. eigenvalues -- 5.85818 5.89174 6.19472 6.20648 6.24694 Alpha virt. eigenvalues -- 6.41155 6.50142 6.57905 6.65433 6.71930 Alpha virt. eigenvalues -- 6.75486 6.79585 6.87433 6.90198 6.93108 Alpha virt. eigenvalues -- 7.09124 7.21375 7.23708 7.45290 7.59984 Alpha virt. eigenvalues -- 23.20824 23.67138 23.74316 23.84555 23.92271 Alpha virt. eigenvalues -- 44.45727 44.57507 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.772979 -0.313694 0.096572 0.005089 -0.003537 0.009081 2 C -0.313694 6.570446 -0.862515 -0.068660 -0.081151 -0.016426 3 C 0.096572 -0.862515 7.003680 0.330413 0.502882 -0.013669 4 H 0.005089 -0.068660 0.330413 0.341025 0.005754 0.007695 5 H -0.003537 -0.081151 0.502882 0.005754 0.469560 -0.004207 6 C 0.009081 -0.016426 -0.013669 0.007695 -0.004207 5.153205 7 O -0.004755 0.022971 -0.019093 -0.000016 0.000004 0.091965 8 H 0.091215 0.117342 -0.133816 -0.005641 0.001635 0.000656 9 C -0.002335 0.001006 -0.001238 -0.011192 0.005057 -0.078729 10 H 0.001117 -0.005189 0.003319 -0.003215 0.000632 -0.031181 11 H -0.001221 0.012187 -0.037478 -0.003308 -0.004190 -0.065651 12 H 0.000040 0.000330 0.002152 -0.001404 -0.000040 -0.004458 13 C -0.015067 0.088349 -0.190396 0.009091 -0.017474 0.012994 14 H 0.009061 -0.074745 0.046576 0.000606 -0.000951 -0.008397 15 H 0.002952 -0.008283 -0.047489 -0.000256 -0.011320 0.000684 16 H -0.000883 -0.067112 -0.005768 0.002124 -0.000517 0.001846 17 H -0.002779 0.036544 -0.023766 -0.000555 -0.002479 0.376603 7 8 9 10 11 12 1 O -0.004755 0.091215 -0.002335 0.001117 -0.001221 0.000040 2 C 0.022971 0.117342 0.001006 -0.005189 0.012187 0.000330 3 C -0.019093 -0.133816 -0.001238 0.003319 -0.037478 0.002152 4 H -0.000016 -0.005641 -0.011192 -0.003215 -0.003308 -0.001404 5 H 0.000004 0.001635 0.005057 0.000632 -0.004190 -0.000040 6 C 0.091965 0.000656 -0.078729 -0.031181 -0.065651 -0.004458 7 O 8.618016 -0.014795 -0.026411 -0.006739 0.003967 -0.001376 8 H -0.014795 0.575909 0.007719 -0.000417 0.000462 -0.000212 9 C -0.026411 0.007719 5.947092 0.408187 0.430829 0.342588 10 H -0.006739 -0.000417 0.408187 0.366945 0.004278 0.018549 11 H 0.003967 0.000462 0.430829 0.004278 0.418026 0.014362 12 H -0.001376 -0.000212 0.342588 0.018549 0.014362 0.298747 13 C 0.000173 -0.011429 0.002051 -0.000309 0.000239 -0.000015 14 H 0.002535 -0.011120 -0.001233 0.000067 -0.000352 0.000038 15 H -0.000601 -0.001065 0.000057 0.000017 0.000117 -0.000005 16 H 0.000119 0.005124 0.000270 0.000008 -0.000047 -0.000005 17 H -0.037758 0.004098 -0.063811 -0.005144 -0.011617 0.002573 13 14 15 16 17 1 O -0.015067 0.009061 0.002952 -0.000883 -0.002779 2 C 0.088349 -0.074745 -0.008283 -0.067112 0.036544 3 C -0.190396 0.046576 -0.047489 -0.005768 -0.023766 4 H 0.009091 0.000606 -0.000256 0.002124 -0.000555 5 H -0.017474 -0.000951 -0.011320 -0.000517 -0.002479 6 C 0.012994 -0.008397 0.000684 0.001846 0.376603 7 O 0.000173 0.002535 -0.000601 0.000119 -0.037758 8 H -0.011429 -0.011120 -0.001065 0.005124 0.004098 9 C 0.002051 -0.001233 0.000057 0.000270 -0.063811 10 H -0.000309 0.000067 0.000017 0.000008 -0.005144 11 H 0.000239 -0.000352 0.000117 -0.000047 -0.011617 12 H -0.000015 0.000038 -0.000005 -0.000005 0.002573 13 C 5.968260 0.392007 0.420966 0.418100 -0.006265 14 H 0.392007 0.383625 0.004434 0.009020 0.001456 15 H 0.420966 0.004434 0.365999 0.022573 -0.000507 16 H 0.418100 0.009020 0.022573 0.342419 -0.000754 17 H -0.006265 0.001456 -0.000507 -0.000754 0.493475 Mulliken charges: 1 1 O -0.643835 2 C 0.648601 3 C -0.650367 4 H 0.392450 5 H 0.140339 6 C 0.567988 7 O -0.628205 8 H 0.374334 9 C -0.959908 10 H 0.249076 11 H 0.239397 12 H 0.328137 13 C -1.071276 14 H 0.247374 15 H 0.251727 16 H 0.273482 17 H 0.240685 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.269501 2 C 0.648601 3 C -0.117577 6 C 0.808673 7 O -0.628205 9 C -0.143298 13 C -0.298694 Electronic spatial extent (au): = 1036.9077 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7555 Y= -3.6715 Z= 0.9488 Tot= 4.1788 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7856 YY= -49.9651 ZZ= -43.2238 XY= 0.6094 XZ= 1.0417 YZ= -1.4870 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8726 YY= -5.3069 ZZ= 1.4343 XY= 0.6094 XZ= 1.0417 YZ= -1.4870 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.9716 YYY= -55.7751 ZZZ= 8.8253 XYY= 1.3525 XXY= -26.0143 XXZ= 8.7278 XZZ= -7.7779 YZZ= -11.5090 YYZ= -2.3554 XYZ= 0.5725 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -830.6854 YYYY= -311.6393 ZZZZ= -164.9219 XXXY= 21.9045 XXXZ= 15.1009 YYYX= 28.6767 YYYZ= -19.5626 ZZZX= 30.4650 ZZZY= -13.3386 XXYY= -226.1666 XXZZ= -174.7494 YYZZ= -79.4552 XXYZ= -2.8877 YYXZ= 10.6699 ZZXY= 7.8031 N-N= 3.037519101308D+02 E-N=-1.417980509814D+03 KE= 3.453186893000D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 86.437 6.757 91.378 7.003 2.109 78.417 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000582278 0.000080146 0.000392618 2 6 0.000230918 -0.000078521 0.000132679 3 6 0.000346738 -0.000044266 -0.000096012 4 1 0.000252498 0.000051492 0.000036296 5 1 0.000593592 0.000036371 -0.000526391 6 6 -0.000559844 0.000414139 0.000078131 7 8 -0.000489070 0.000084631 -0.000325611 8 1 0.000911992 -0.000309818 -0.000573502 9 6 -0.000366774 0.000003979 0.000189122 10 1 -0.000625091 0.000009481 0.000236602 11 1 0.000124590 0.000249896 -0.000002609 12 1 -0.000162474 -0.000476036 0.000303574 13 6 0.000281577 -0.000184013 0.000006817 14 1 0.000259818 -0.000494428 0.000072181 15 1 0.000422100 -0.000150011 -0.000322106 16 1 0.000228730 0.000046327 0.000061449 17 1 -0.000867021 0.000760631 0.000336763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000911992 RMS 0.000364708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 40 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09986 NET REACTION COORDINATE UP TO THIS POINT = 2.39814 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.395360 1.523323 -0.360052 2 6 0 1.378774 0.162673 -0.372712 3 6 0 0.506354 -0.558700 -1.075175 4 1 0 -0.232386 -0.088652 -1.710998 5 1 0 0.524960 -1.636376 -1.020256 6 6 0 -1.524103 0.624785 0.679807 7 8 0 -1.364540 1.763072 0.303861 8 1 0 0.523435 1.865734 -0.598999 9 6 0 -2.519500 -0.312090 0.075184 10 1 0 -2.750209 -0.012303 -0.944245 11 1 0 -2.158654 -1.338225 0.107949 12 1 0 -3.431405 -0.257546 0.675528 13 6 0 2.444350 -0.398940 0.506585 14 1 0 2.320772 -0.011668 1.519009 15 1 0 2.404736 -1.484303 0.525725 16 1 0 3.425971 -0.081248 0.152853 17 1 0 -0.943916 0.240465 1.535936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360810 0.000000 3 C 2.374142 1.332272 0.000000 4 H 2.659526 2.109505 1.082105 0.000000 5 H 3.343227 2.094012 1.079235 1.856380 0.000000 6 C 3.226754 3.122185 2.933148 2.809533 3.493097 7 O 2.848738 3.247276 3.285210 2.961471 4.108496 8 H 0.966744 1.919174 2.470812 2.372221 3.527355 9 C 4.345607 3.952538 3.246527 2.910543 3.496064 10 H 4.459279 4.172022 3.304677 2.633091 3.656518 11 H 4.586774 3.872612 3.018229 2.929250 2.926350 12 H 5.248008 4.940973 4.319908 3.994716 4.519921 13 C 2.355108 1.491316 2.506654 3.489823 2.747098 14 H 2.596816 2.120463 3.212654 4.117946 3.508914 15 H 3.293821 2.138298 2.650184 3.728965 2.438594 16 H 2.638390 2.127611 3.203151 4.105797 3.494348 17 H 3.273027 3.007304 3.091900 3.340235 3.494888 6 7 8 9 10 6 C 0.000000 7 O 1.209335 0.000000 8 H 2.714352 2.095267 0.000000 9 C 1.494698 2.385901 3.802222 0.000000 10 H 2.132314 2.574840 3.789850 1.087352 0.000000 11 H 2.140814 3.207341 4.237774 1.088227 1.793075 12 H 2.101507 2.914269 4.666208 1.093142 1.774215 13 C 4.102028 4.384407 3.168750 4.983318 5.407202 14 H 3.986526 4.267061 3.352762 5.059952 5.637594 15 H 4.461812 4.980171 4.003379 5.081847 5.558871 16 H 5.027862 5.135495 3.575015 5.950458 6.273242 17 H 1.103302 2.003314 3.058196 2.218464 3.078617 11 12 13 14 15 11 H 0.000000 12 H 1.763494 0.000000 13 C 4.714743 5.879883 0.000000 14 H 4.880174 5.818888 1.090986 0.000000 15 H 4.584801 5.965561 1.086255 1.778290 0.000000 16 H 5.724512 6.879526 1.090704 1.758604 1.774971 17 H 2.450917 2.678791 3.598436 3.274453 3.899848 16 17 16 H 0.000000 17 H 4.594815 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0597747 1.4420669 1.2491732 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 303.3350219696 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.395360 1.523323 -0.360052 2 C 2 1.9255 1.100 1.378774 0.162673 -0.372712 3 C 3 1.9255 1.100 0.506354 -0.558700 -1.075175 4 H 4 1.4430 1.100 -0.232386 -0.088652 -1.710998 5 H 5 1.4430 1.100 0.524960 -1.636376 -1.020256 6 C 6 1.9255 1.100 -1.524103 0.624785 0.679807 7 O 7 1.7500 1.100 -1.364540 1.763072 0.303861 8 H 8 1.4430 1.100 0.523435 1.865734 -0.598999 9 C 9 1.9255 1.100 -2.519500 -0.312090 0.075184 10 H 10 1.4430 1.100 -2.750209 -0.012303 -0.944245 11 H 11 1.4430 1.100 -2.158654 -1.338225 0.107949 12 H 12 1.4430 1.100 -3.431405 -0.257546 0.675528 13 C 13 1.9255 1.100 2.444350 -0.398940 0.506585 14 H 14 1.4430 1.100 2.320772 -0.011668 1.519009 15 H 15 1.4430 1.100 2.404736 -1.484303 0.525725 16 H 16 1.4430 1.100 3.425971 -0.081248 0.152853 17 H 17 1.4430 1.100 -0.943916 0.240465 1.535936 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.22D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002853 0.001080 0.001283 Rot= 1.000000 0.000189 0.000616 0.000087 Ang= 0.07 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5680128. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 985. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1239 1098. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 1351. Iteration 1 A^-1*A deviation from orthogonality is 1.26D-15 for 1165 280. Error on total polarization charges = 0.01174 SCF Done: E(RM062X) = -346.962818594 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.87307384D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 1.05D-01 6.31D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 5.00D-03 1.29D-02. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 1.28D-04 1.77D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 1.31D-06 1.91D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 9.10D-09 1.21D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 4.44D-11 5.53D-07. 36 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 1.96D-13 4.61D-08. 3 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 8.54D-16 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 327 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64900 -19.63597 -10.64095 -10.60455 -10.54144 Alpha occ. eigenvalues -- -10.53361 -10.51946 -1.18819 -1.17850 -0.88099 Alpha occ. eigenvalues -- -0.85101 -0.79053 -0.67649 -0.67046 -0.57594 Alpha occ. eigenvalues -- -0.56500 -0.54603 -0.52570 -0.52342 -0.50724 Alpha occ. eigenvalues -- -0.46860 -0.46371 -0.45283 -0.44077 -0.43277 Alpha occ. eigenvalues -- -0.41809 -0.34368 -0.29503 Alpha virt. eigenvalues -- 0.00517 0.01515 0.02959 0.03359 0.03688 Alpha virt. eigenvalues -- 0.05658 0.06099 0.06254 0.07315 0.07946 Alpha virt. eigenvalues -- 0.08251 0.09616 0.10376 0.10614 0.12253 Alpha virt. eigenvalues -- 0.12387 0.13223 0.14468 0.14846 0.14985 Alpha virt. eigenvalues -- 0.16751 0.16812 0.18111 0.18666 0.19367 Alpha virt. eigenvalues -- 0.19419 0.20861 0.21398 0.21901 0.23547 Alpha virt. eigenvalues -- 0.24771 0.25066 0.25460 0.25812 0.26165 Alpha virt. eigenvalues -- 0.26331 0.26918 0.27513 0.28196 0.28710 Alpha virt. eigenvalues -- 0.28951 0.29831 0.30236 0.30318 0.30603 Alpha virt. eigenvalues -- 0.31153 0.31586 0.32075 0.32833 0.33246 Alpha virt. eigenvalues -- 0.33461 0.34354 0.35305 0.36228 0.36812 Alpha virt. eigenvalues -- 0.36970 0.37249 0.38128 0.38608 0.39478 Alpha virt. eigenvalues -- 0.39860 0.40643 0.40934 0.41180 0.41683 Alpha virt. eigenvalues -- 0.42638 0.43193 0.43834 0.44486 0.44725 Alpha virt. eigenvalues -- 0.45637 0.46742 0.47658 0.47934 0.48593 Alpha virt. eigenvalues -- 0.48786 0.49941 0.50255 0.51170 0.51739 Alpha virt. eigenvalues -- 0.52448 0.52986 0.53084 0.54256 0.55133 Alpha virt. eigenvalues -- 0.56711 0.57336 0.57941 0.58435 0.59363 Alpha virt. eigenvalues -- 0.60066 0.60622 0.61383 0.63120 0.64613 Alpha virt. eigenvalues -- 0.65577 0.65979 0.68311 0.68505 0.68835 Alpha virt. eigenvalues -- 0.69204 0.70490 0.71366 0.71677 0.72297 Alpha virt. eigenvalues -- 0.73163 0.74094 0.74573 0.74796 0.76312 Alpha virt. eigenvalues -- 0.76519 0.77158 0.77733 0.78583 0.79455 Alpha virt. eigenvalues -- 0.80187 0.80630 0.81497 0.83346 0.84342 Alpha virt. eigenvalues -- 0.85341 0.86450 0.88078 0.88888 0.91115 Alpha virt. eigenvalues -- 0.92628 0.93921 0.95689 0.97198 0.97739 Alpha virt. eigenvalues -- 0.98679 0.99743 1.03493 1.04174 1.04556 Alpha virt. eigenvalues -- 1.05628 1.06250 1.08135 1.09828 1.10528 Alpha virt. eigenvalues -- 1.11161 1.13744 1.15666 1.18719 1.19857 Alpha virt. eigenvalues -- 1.20683 1.21563 1.22151 1.23311 1.25113 Alpha virt. eigenvalues -- 1.26373 1.26832 1.27405 1.28949 1.29330 Alpha virt. eigenvalues -- 1.31652 1.32276 1.32879 1.34686 1.36595 Alpha virt. eigenvalues -- 1.36953 1.39008 1.39259 1.41852 1.42267 Alpha virt. eigenvalues -- 1.44477 1.46528 1.47240 1.48357 1.51575 Alpha virt. eigenvalues -- 1.53482 1.56094 1.57611 1.58845 1.59865 Alpha virt. eigenvalues -- 1.61031 1.62086 1.63832 1.65310 1.66378 Alpha virt. eigenvalues -- 1.66873 1.68296 1.68491 1.70211 1.71701 Alpha virt. eigenvalues -- 1.72167 1.78789 1.82896 1.86064 1.88556 Alpha virt. eigenvalues -- 1.88995 1.90010 1.91733 1.92695 1.95624 Alpha virt. eigenvalues -- 1.98204 2.00743 2.04679 2.07045 2.09227 Alpha virt. eigenvalues -- 2.10254 2.11600 2.13220 2.18149 2.21869 Alpha virt. eigenvalues -- 2.22314 2.25376 2.28836 2.31661 2.33647 Alpha virt. eigenvalues -- 2.35319 2.36477 2.44455 2.46558 2.49557 Alpha virt. eigenvalues -- 2.50670 2.59403 2.61041 2.64356 2.73426 Alpha virt. eigenvalues -- 2.75430 2.77396 2.78821 2.80200 2.80892 Alpha virt. eigenvalues -- 2.81764 2.83428 2.84010 2.85416 2.87804 Alpha virt. eigenvalues -- 2.89279 2.90359 2.90933 2.92271 2.93305 Alpha virt. eigenvalues -- 2.95616 2.96920 2.98859 3.00654 3.01167 Alpha virt. eigenvalues -- 3.02366 3.03626 3.04737 3.06615 3.06825 Alpha virt. eigenvalues -- 3.09722 3.10371 3.12050 3.13284 3.13831 Alpha virt. eigenvalues -- 3.15591 3.17806 3.20888 3.22146 3.24088 Alpha virt. eigenvalues -- 3.24629 3.25698 3.26572 3.27193 3.30553 Alpha virt. eigenvalues -- 3.31679 3.34574 3.36063 3.37034 3.38522 Alpha virt. eigenvalues -- 3.39113 3.41542 3.44684 3.45336 3.46757 Alpha virt. eigenvalues -- 3.47622 3.49105 3.49867 3.51102 3.52122 Alpha virt. eigenvalues -- 3.53014 3.54396 3.54983 3.56362 3.57624 Alpha virt. eigenvalues -- 3.59149 3.60375 3.62484 3.65741 3.66870 Alpha virt. eigenvalues -- 3.68794 3.69810 3.71093 3.72996 3.74780 Alpha virt. eigenvalues -- 3.77253 3.77919 3.78556 3.85906 3.87081 Alpha virt. eigenvalues -- 3.88090 3.91375 3.92114 3.93142 3.95059 Alpha virt. eigenvalues -- 3.97237 3.99937 4.01020 4.01805 4.04182 Alpha virt. eigenvalues -- 4.05361 4.07545 4.09566 4.10878 4.11406 Alpha virt. eigenvalues -- 4.11695 4.12472 4.13350 4.14568 4.15363 Alpha virt. eigenvalues -- 4.18318 4.19994 4.20801 4.23114 4.25590 Alpha virt. eigenvalues -- 4.27871 4.28725 4.31035 4.31655 4.34001 Alpha virt. eigenvalues -- 4.35008 4.36917 4.40727 4.42824 4.46097 Alpha virt. eigenvalues -- 4.46991 4.52879 4.54396 4.59422 4.61298 Alpha virt. eigenvalues -- 4.62000 4.67454 4.69074 4.69930 4.72161 Alpha virt. eigenvalues -- 4.74025 4.75803 4.76465 4.80625 4.84725 Alpha virt. eigenvalues -- 4.88979 4.94197 4.96056 4.97593 4.99715 Alpha virt. eigenvalues -- 5.01409 5.06669 5.10014 5.11726 5.12338 Alpha virt. eigenvalues -- 5.16900 5.20044 5.22437 5.23737 5.26039 Alpha virt. eigenvalues -- 5.27552 5.30308 5.32457 5.33814 5.35780 Alpha virt. eigenvalues -- 5.37079 5.39952 5.40540 5.43116 5.45976 Alpha virt. eigenvalues -- 5.48870 5.52638 5.58104 5.60357 5.63834 Alpha virt. eigenvalues -- 5.65053 5.65612 5.69361 5.71337 5.71679 Alpha virt. eigenvalues -- 5.85753 5.89565 6.18920 6.20704 6.24711 Alpha virt. eigenvalues -- 6.41160 6.50437 6.57567 6.65115 6.71355 Alpha virt. eigenvalues -- 6.75572 6.79946 6.87667 6.90221 6.92614 Alpha virt. eigenvalues -- 7.09156 7.21249 7.23730 7.45698 7.60292 Alpha virt. eigenvalues -- 23.20764 23.66954 23.74211 23.84381 23.92230 Alpha virt. eigenvalues -- 44.45557 44.57338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.765941 -0.301506 0.090632 0.005180 -0.003695 0.009308 2 C -0.301506 6.527908 -0.833832 -0.070897 -0.078862 -0.014734 3 C 0.090632 -0.833832 6.960077 0.338111 0.501513 -0.013521 4 H 0.005180 -0.070897 0.338111 0.345881 0.004593 0.007005 5 H -0.003695 -0.078862 0.501513 0.004593 0.470775 -0.003881 6 C 0.009308 -0.014734 -0.013521 0.007005 -0.003881 5.150431 7 O -0.004746 0.022970 -0.019546 -0.000229 0.000081 0.095807 8 H 0.092342 0.115553 -0.130541 -0.006057 0.001606 0.000014 9 C -0.001986 -0.000587 0.003658 -0.011058 0.004966 -0.076708 10 H 0.001101 -0.005070 0.003220 -0.003002 0.000579 -0.030300 11 H -0.001303 0.012726 -0.038803 -0.003421 -0.004162 -0.066587 12 H 0.000046 0.000137 0.002394 -0.001380 0.000012 -0.004730 13 C -0.017329 0.086862 -0.188096 0.008459 -0.017318 0.012146 14 H 0.009221 -0.075469 0.047367 0.000629 -0.000947 -0.007775 15 H 0.002751 -0.007753 -0.047661 -0.000239 -0.011420 0.000633 16 H -0.001008 -0.067242 -0.006703 0.002015 -0.000485 0.001747 17 H -0.002410 0.034383 -0.021248 -0.000566 -0.002299 0.378057 7 8 9 10 11 12 1 O -0.004746 0.092342 -0.001986 0.001101 -0.001303 0.000046 2 C 0.022970 0.115553 -0.000587 -0.005070 0.012726 0.000137 3 C -0.019546 -0.130541 0.003658 0.003220 -0.038803 0.002394 4 H -0.000229 -0.006057 -0.011058 -0.003002 -0.003421 -0.001380 5 H 0.000081 0.001606 0.004966 0.000579 -0.004162 0.000012 6 C 0.095807 0.000014 -0.076708 -0.030300 -0.066587 -0.004730 7 O 8.608826 -0.013296 -0.025865 -0.006962 0.004264 -0.001570 8 H -0.013296 0.574908 0.007287 -0.000448 0.000563 -0.000220 9 C -0.025865 0.007287 5.942344 0.408323 0.429995 0.342783 10 H -0.006962 -0.000448 0.408323 0.366542 0.003519 0.018903 11 H 0.004264 0.000563 0.429995 0.003519 0.421633 0.014180 12 H -0.001570 -0.000220 0.342783 0.018903 0.014180 0.298291 13 C 0.000198 -0.011011 0.001719 -0.000302 0.000325 -0.000028 14 H 0.002364 -0.010963 -0.001112 0.000071 -0.000376 0.000036 15 H -0.000571 -0.001110 0.000049 0.000013 0.000120 -0.000004 16 H 0.000088 0.005048 0.000258 0.000008 -0.000044 -0.000005 17 H -0.037186 0.003628 -0.064973 -0.005208 -0.011290 0.002342 13 14 15 16 17 1 O -0.017329 0.009221 0.002751 -0.001008 -0.002410 2 C 0.086862 -0.075469 -0.007753 -0.067242 0.034383 3 C -0.188096 0.047367 -0.047661 -0.006703 -0.021248 4 H 0.008459 0.000629 -0.000239 0.002015 -0.000566 5 H -0.017318 -0.000947 -0.011420 -0.000485 -0.002299 6 C 0.012146 -0.007775 0.000633 0.001747 0.378057 7 O 0.000198 0.002364 -0.000571 0.000088 -0.037186 8 H -0.011011 -0.010963 -0.001110 0.005048 0.003628 9 C 0.001719 -0.001112 0.000049 0.000258 -0.064973 10 H -0.000302 0.000071 0.000013 0.000008 -0.005208 11 H 0.000325 -0.000376 0.000120 -0.000044 -0.011290 12 H -0.000028 0.000036 -0.000004 -0.000005 0.002342 13 C 5.969270 0.391514 0.420588 0.419709 -0.005757 14 H 0.391514 0.384747 0.003971 0.009002 0.001454 15 H 0.420588 0.003971 0.366182 0.022143 -0.000489 16 H 0.419709 0.009002 0.022143 0.343591 -0.000711 17 H -0.005757 0.001454 -0.000489 -0.000711 0.491309 Mulliken charges: 1 1 O -0.642537 2 C 0.655415 3 C -0.647022 4 H 0.384976 5 H 0.138947 6 C 0.563089 7 O -0.624627 8 H 0.372697 9 C -0.959092 10 H 0.249012 11 H 0.238660 12 H 0.328815 13 C -1.070949 14 H 0.246267 15 H 0.252796 16 H 0.272589 17 H 0.240964 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.269840 2 C 0.655415 3 C -0.123100 6 C 0.804053 7 O -0.624627 9 C -0.142605 13 C -0.299296 APT charges: 1 1 O -0.769946 2 C 0.628164 3 C -0.830489 4 H 0.426327 5 H 0.421298 6 C 0.508657 7 O -0.537756 8 H 0.566655 9 C -1.775902 10 H 0.412514 11 H 0.208080 12 H 0.852349 13 C -1.927157 14 H 0.357743 15 H 0.401008 16 H 0.721298 17 H 0.337156 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.203291 2 C 0.628164 3 C 0.017137 6 C 0.845814 7 O -0.537756 9 C -0.302959 13 C -0.447109 Electronic spatial extent (au): = 1041.8200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7368 Y= -3.6546 Z= 0.9312 Tot= 4.1521 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7413 YY= -49.9603 ZZ= -43.1619 XY= 0.6489 XZ= 0.9519 YZ= -1.5182 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8798 YY= -5.3391 ZZ= 1.4593 XY= 0.6489 XZ= 0.9519 YZ= -1.5182 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.8522 YYY= -55.8677 ZZZ= 8.7755 XYY= 1.6026 XXY= -26.1068 XXZ= 8.8022 XZZ= -7.7263 YZZ= -11.4189 YYZ= -2.5229 XYZ= 0.4369 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -836.2335 YYYY= -312.5323 ZZZZ= -164.8152 XXXY= 23.2726 XXXZ= 15.1579 YYYX= 30.0334 YYYZ= -19.8490 ZZZX= 30.5784 ZZZY= -13.5366 XXYY= -227.3179 XXZZ= -175.6208 YYZZ= -79.2840 XXYZ= -2.9990 YYXZ= 10.4007 ZZXY= 8.2265 N-N= 3.033350219696D+02 E-N=-1.417149542109D+03 KE= 3.453171123001D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 86.204 6.809 91.371 7.116 2.048 78.550 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000185205 -0.000047954 0.000451647 2 6 0.000198864 -0.000076289 0.000106983 3 6 0.000294942 -0.000042388 -0.000076650 4 1 0.000213222 0.000038039 0.000052235 5 1 0.000500008 0.000032559 -0.000432492 6 6 -0.000489692 0.000421431 0.000024064 7 8 -0.000437361 0.000010966 -0.000340772 8 1 0.000507381 -0.000161000 -0.000477523 9 6 -0.000344067 -0.000005243 0.000171041 10 1 -0.000590895 -0.000014405 0.000223002 11 1 0.000119142 0.000252942 -0.000018944 12 1 -0.000100509 -0.000440930 0.000280267 13 6 0.000261221 -0.000163799 -0.000000551 14 1 0.000234868 -0.000461437 0.000047404 15 1 0.000398926 -0.000123332 -0.000312087 16 1 0.000201941 0.000055800 0.000055135 17 1 -0.000782785 0.000725039 0.000247241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000782785 RMS 0.000310241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 40 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09986 NET REACTION COORDINATE UP TO THIS POINT = 2.49800 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.396234 1.521107 -0.348499 2 6 0 1.383088 0.160794 -0.369643 3 6 0 0.513184 -0.558952 -1.076886 4 1 0 -0.227479 -0.087515 -1.709509 5 1 0 0.537104 -1.636855 -1.030565 6 6 0 -1.536782 0.632972 0.679631 7 8 0 -1.374971 1.767213 0.293385 8 1 0 0.530989 1.863406 -0.610213 9 6 0 -2.526724 -0.311463 0.078260 10 1 0 -2.765303 -0.012435 -0.939511 11 1 0 -2.154972 -1.333855 0.107617 12 1 0 -3.435694 -0.268419 0.683862 13 6 0 2.450778 -0.402734 0.505944 14 1 0 2.326432 -0.022866 1.521009 15 1 0 2.414704 -1.488284 0.517904 16 1 0 3.431258 -0.079616 0.153973 17 1 0 -0.961848 0.257503 1.543240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360541 0.000000 3 C 2.374230 1.332276 0.000000 4 H 2.660161 2.109697 1.082149 0.000000 5 H 3.343058 2.093811 1.079163 1.856342 0.000000 6 C 3.232400 3.138401 2.950999 2.818042 3.518222 7 O 2.855198 3.259920 3.294513 2.961138 4.122688 8 H 0.966598 1.919071 2.466966 2.364279 3.525416 9 C 4.350865 3.963618 3.261388 2.921095 3.517555 10 H 4.474308 4.190931 3.326564 2.653127 3.681429 11 H 4.579291 3.870351 3.020361 2.927548 2.938459 12 H 5.255064 4.951238 4.333392 4.006694 4.538172 13 C 2.354422 1.491368 2.506796 3.490080 2.747010 14 H 2.596956 2.120895 3.213147 4.118602 3.509584 15 H 3.293079 2.138090 2.650055 3.728894 2.438280 16 H 2.637445 2.127668 3.203113 4.105969 3.493458 17 H 3.276571 3.027738 3.115667 3.352419 3.529861 6 7 8 9 10 6 C 0.000000 7 O 1.209079 0.000000 8 H 2.730081 2.111499 0.000000 9 C 1.494520 2.386149 3.814926 0.000000 10 H 2.132471 2.572975 3.806935 1.087288 0.000000 11 H 2.139571 3.203051 4.236997 1.088277 1.793079 12 H 2.101997 2.922816 4.685497 1.093085 1.774906 13 C 4.123528 4.403432 3.172820 4.996676 5.426709 14 H 4.007800 4.290901 3.365077 5.071285 5.655089 15 H 4.487775 5.001031 4.006851 5.098618 5.579844 16 H 5.046337 5.150733 3.573636 5.962972 6.292661 17 H 1.103334 2.003006 3.073247 2.217820 3.080482 11 12 13 14 15 11 H 0.000000 12 H 1.762799 0.000000 13 C 4.715780 5.890692 0.000000 14 H 4.878457 5.827796 1.090926 0.000000 15 H 4.590656 5.978526 1.086215 1.778050 0.000000 16 H 5.725489 6.889954 1.090701 1.758593 1.774873 17 H 2.452952 2.671149 3.627384 3.300286 3.937028 16 17 16 H 0.000000 17 H 4.619859 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0610883 1.4328433 1.2415694 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 302.9472598439 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.396234 1.521107 -0.348499 2 C 2 1.9255 1.100 1.383088 0.160794 -0.369643 3 C 3 1.9255 1.100 0.513184 -0.558952 -1.076886 4 H 4 1.4430 1.100 -0.227479 -0.087515 -1.709509 5 H 5 1.4430 1.100 0.537104 -1.636855 -1.030565 6 C 6 1.9255 1.100 -1.536782 0.632972 0.679631 7 O 7 1.7500 1.100 -1.374971 1.767213 0.293385 8 H 8 1.4430 1.100 0.530989 1.863406 -0.610213 9 C 9 1.9255 1.100 -2.526724 -0.311463 0.078260 10 H 10 1.4430 1.100 -2.765303 -0.012435 -0.939511 11 H 11 1.4430 1.100 -2.154972 -1.333855 0.107617 12 H 12 1.4430 1.100 -3.435694 -0.268419 0.683862 13 C 13 1.9255 1.100 2.450778 -0.402734 0.505944 14 H 14 1.4430 1.100 2.326432 -0.022866 1.521009 15 H 15 1.4430 1.100 2.414704 -1.488284 0.517904 16 H 16 1.4430 1.100 3.431258 -0.079616 0.153973 17 H 17 1.4430 1.100 -0.961848 0.257503 1.543240 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.23D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002842 0.000973 0.001103 Rot= 1.000000 0.000226 0.000684 0.000094 Ang= 0.08 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5630700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1367. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1335 1203. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1361. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1348 1145. Error on total polarization charges = 0.01175 SCF Done: E(RM062X) = -346.963024346 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.87770063D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64940 -19.63595 -10.64071 -10.60455 -10.54135 Alpha occ. eigenvalues -- -10.53362 -10.51925 -1.18814 -1.17884 -0.88090 Alpha occ. eigenvalues -- -0.85099 -0.79049 -0.67652 -0.67043 -0.57561 Alpha occ. eigenvalues -- -0.56508 -0.54597 -0.52547 -0.52335 -0.50732 Alpha occ. eigenvalues -- -0.46836 -0.46362 -0.45251 -0.44094 -0.43256 Alpha occ. eigenvalues -- -0.41941 -0.34349 -0.29474 Alpha virt. eigenvalues -- 0.00538 0.01510 0.02965 0.03366 0.03682 Alpha virt. eigenvalues -- 0.05672 0.06089 0.06251 0.07321 0.07933 Alpha virt. eigenvalues -- 0.08258 0.09599 0.10373 0.10604 0.12241 Alpha virt. eigenvalues -- 0.12363 0.13201 0.14461 0.14828 0.15035 Alpha virt. eigenvalues -- 0.16733 0.16811 0.18119 0.18619 0.19350 Alpha virt. eigenvalues -- 0.19404 0.20822 0.21374 0.21895 0.23470 Alpha virt. eigenvalues -- 0.24741 0.25039 0.25440 0.25797 0.26165 Alpha virt. eigenvalues -- 0.26329 0.26918 0.27498 0.28171 0.28704 Alpha virt. eigenvalues -- 0.28912 0.29798 0.30217 0.30295 0.30561 Alpha virt. eigenvalues -- 0.31152 0.31563 0.32075 0.32834 0.33207 Alpha virt. eigenvalues -- 0.33443 0.34351 0.35287 0.36201 0.36747 Alpha virt. eigenvalues -- 0.36950 0.37224 0.38172 0.38600 0.39405 Alpha virt. eigenvalues -- 0.39825 0.40582 0.40880 0.41138 0.41633 Alpha virt. eigenvalues -- 0.42594 0.43186 0.43766 0.44516 0.44717 Alpha virt. eigenvalues -- 0.45650 0.46641 0.47532 0.47889 0.48449 Alpha virt. eigenvalues -- 0.48753 0.49931 0.50200 0.51107 0.51732 Alpha virt. eigenvalues -- 0.52302 0.52975 0.53070 0.54181 0.55150 Alpha virt. eigenvalues -- 0.56718 0.57233 0.57897 0.58345 0.59343 Alpha virt. eigenvalues -- 0.59987 0.60687 0.61418 0.63114 0.64709 Alpha virt. eigenvalues -- 0.65441 0.65933 0.68229 0.68384 0.68796 Alpha virt. eigenvalues -- 0.69244 0.70497 0.71249 0.71709 0.72290 Alpha virt. eigenvalues -- 0.73147 0.73996 0.74591 0.74746 0.76221 Alpha virt. eigenvalues -- 0.76402 0.77060 0.77728 0.78515 0.79400 Alpha virt. eigenvalues -- 0.80279 0.80572 0.81421 0.83081 0.84220 Alpha virt. eigenvalues -- 0.85305 0.86384 0.88105 0.88951 0.91125 Alpha virt. eigenvalues -- 0.92632 0.93935 0.95634 0.97293 0.97617 Alpha virt. eigenvalues -- 0.98577 0.99798 1.03462 1.04034 1.04502 Alpha virt. eigenvalues -- 1.05557 1.06323 1.08002 1.09918 1.10461 Alpha virt. eigenvalues -- 1.11162 1.13740 1.15631 1.18616 1.19939 Alpha virt. eigenvalues -- 1.20620 1.21634 1.22009 1.23195 1.24900 Alpha virt. eigenvalues -- 1.26372 1.26748 1.27287 1.28895 1.29392 Alpha virt. eigenvalues -- 1.31607 1.32284 1.32624 1.34613 1.36527 Alpha virt. eigenvalues -- 1.36747 1.38971 1.39287 1.41790 1.42231 Alpha virt. eigenvalues -- 1.44346 1.46602 1.47169 1.48034 1.51583 Alpha virt. eigenvalues -- 1.53369 1.56142 1.57903 1.58856 1.59965 Alpha virt. eigenvalues -- 1.61028 1.62058 1.63726 1.65161 1.66368 Alpha virt. eigenvalues -- 1.66804 1.68078 1.68405 1.70209 1.71672 Alpha virt. eigenvalues -- 1.72126 1.78688 1.83003 1.86056 1.88526 Alpha virt. eigenvalues -- 1.88858 1.89989 1.91689 1.92465 1.95476 Alpha virt. eigenvalues -- 1.98011 2.00796 2.04749 2.07037 2.09251 Alpha virt. eigenvalues -- 2.10278 2.11392 2.13123 2.18091 2.21904 Alpha virt. eigenvalues -- 2.22147 2.25164 2.28691 2.31416 2.33634 Alpha virt. eigenvalues -- 2.35343 2.36386 2.44245 2.46842 2.49439 Alpha virt. eigenvalues -- 2.50739 2.59300 2.61053 2.64324 2.73297 Alpha virt. eigenvalues -- 2.75406 2.77599 2.78912 2.80123 2.80861 Alpha virt. eigenvalues -- 2.81723 2.83465 2.83765 2.85358 2.87797 Alpha virt. eigenvalues -- 2.89244 2.90369 2.90800 2.92300 2.93225 Alpha virt. eigenvalues -- 2.95540 2.96930 2.99048 3.00578 3.01239 Alpha virt. eigenvalues -- 3.02294 3.03653 3.04600 3.06601 3.06895 Alpha virt. eigenvalues -- 3.09548 3.10431 3.11576 3.13187 3.13789 Alpha virt. eigenvalues -- 3.15530 3.17712 3.20897 3.22067 3.23996 Alpha virt. eigenvalues -- 3.24671 3.25751 3.26504 3.27150 3.30374 Alpha virt. eigenvalues -- 3.31478 3.34464 3.35848 3.36997 3.38402 Alpha virt. eigenvalues -- 3.38919 3.41380 3.44839 3.45320 3.46743 Alpha virt. eigenvalues -- 3.47510 3.49113 3.49758 3.50994 3.52045 Alpha virt. eigenvalues -- 3.52851 3.54226 3.54775 3.56257 3.57489 Alpha virt. eigenvalues -- 3.59001 3.60141 3.62177 3.65780 3.66942 Alpha virt. eigenvalues -- 3.68761 3.69599 3.70958 3.73139 3.74667 Alpha virt. eigenvalues -- 3.77036 3.77943 3.78564 3.85953 3.87070 Alpha virt. eigenvalues -- 3.88027 3.91376 3.92113 3.93160 3.95046 Alpha virt. eigenvalues -- 3.97133 3.99848 4.01000 4.01757 4.04009 Alpha virt. eigenvalues -- 4.05114 4.07441 4.09440 4.10834 4.11320 Alpha virt. eigenvalues -- 4.11432 4.12365 4.13346 4.14445 4.15323 Alpha virt. eigenvalues -- 4.18042 4.19915 4.20583 4.23080 4.25504 Alpha virt. eigenvalues -- 4.27787 4.28605 4.30847 4.31742 4.34045 Alpha virt. eigenvalues -- 4.35038 4.36794 4.40603 4.42888 4.46199 Alpha virt. eigenvalues -- 4.46878 4.52984 4.54378 4.59521 4.61280 Alpha virt. eigenvalues -- 4.61902 4.67390 4.68908 4.69839 4.72281 Alpha virt. eigenvalues -- 4.73982 4.75798 4.76328 4.80774 4.84639 Alpha virt. eigenvalues -- 4.88987 4.94051 4.96055 4.97691 4.99801 Alpha virt. eigenvalues -- 5.01457 5.06962 5.09950 5.11595 5.12282 Alpha virt. eigenvalues -- 5.16913 5.20047 5.22500 5.23694 5.25952 Alpha virt. eigenvalues -- 5.27609 5.30149 5.32308 5.33711 5.35740 Alpha virt. eigenvalues -- 5.37023 5.39972 5.40426 5.43141 5.45936 Alpha virt. eigenvalues -- 5.49056 5.52744 5.58141 5.60284 5.63658 Alpha virt. eigenvalues -- 5.64886 5.65744 5.69248 5.71356 5.71707 Alpha virt. eigenvalues -- 5.85725 5.89937 6.18279 6.20878 6.24725 Alpha virt. eigenvalues -- 6.41186 6.50551 6.57265 6.64795 6.70799 Alpha virt. eigenvalues -- 6.75659 6.80287 6.87762 6.90345 6.92200 Alpha virt. eigenvalues -- 7.09203 7.21147 7.23757 7.46031 7.60522 Alpha virt. eigenvalues -- 23.20718 23.66848 23.74121 23.84266 23.92215 Alpha virt. eigenvalues -- 44.45400 44.57124 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.759363 -0.288956 0.084086 0.005237 -0.003869 0.009505 2 C -0.288956 6.484643 -0.803338 -0.073194 -0.076387 -0.013068 3 C 0.084086 -0.803338 6.915137 0.345460 0.499913 -0.013352 4 H 0.005237 -0.073194 0.345460 0.350695 0.003422 0.006387 5 H -0.003869 -0.076387 0.499913 0.003422 0.471882 -0.003586 6 C 0.009505 -0.013068 -0.013352 0.006387 -0.003586 5.148488 7 O -0.004702 0.022901 -0.019813 -0.000415 0.000164 0.099149 8 H 0.093495 0.113427 -0.126922 -0.006485 0.001613 -0.000512 9 C -0.001673 -0.002241 0.008368 -0.010863 0.004829 -0.075398 10 H 0.001082 -0.004964 0.003139 -0.002769 0.000512 -0.029470 11 H -0.001376 0.013264 -0.040119 -0.003572 -0.004084 -0.067472 12 H 0.000050 -0.000048 0.002611 -0.001348 0.000056 -0.004949 13 C -0.019465 0.084786 -0.185377 0.007841 -0.017142 0.011362 14 H 0.009440 -0.076105 0.047926 0.000651 -0.000962 -0.007213 15 H 0.002567 -0.007358 -0.047768 -0.000222 -0.011489 0.000584 16 H -0.001171 -0.067368 -0.007489 0.001909 -0.000452 0.001660 17 H -0.002059 0.032330 -0.019073 -0.000570 -0.002146 0.379477 7 8 9 10 11 12 1 O -0.004702 0.093495 -0.001673 0.001082 -0.001376 0.000050 2 C 0.022901 0.113427 -0.002241 -0.004964 0.013264 -0.000048 3 C -0.019813 -0.126922 0.008368 0.003139 -0.040119 0.002611 4 H -0.000415 -0.006485 -0.010863 -0.002769 -0.003572 -0.001348 5 H 0.000164 0.001613 0.004829 0.000512 -0.004084 0.000056 6 C 0.099149 -0.000512 -0.075398 -0.029470 -0.067472 -0.004949 7 O 8.600421 -0.012100 -0.025138 -0.007255 0.004576 -0.001782 8 H -0.012100 0.573642 0.006856 -0.000475 0.000661 -0.000227 9 C -0.025138 0.006856 5.939490 0.408497 0.428934 0.342831 10 H -0.007255 -0.000475 0.408497 0.366092 0.002716 0.019250 11 H 0.004576 0.000661 0.428934 0.002716 0.425242 0.014020 12 H -0.001782 -0.000227 0.342831 0.019250 0.014020 0.297829 13 C 0.000216 -0.010683 0.001393 -0.000293 0.000407 -0.000040 14 H 0.002201 -0.010807 -0.000998 0.000075 -0.000398 0.000034 15 H -0.000543 -0.001158 0.000040 0.000010 0.000123 -0.000004 16 H 0.000059 0.004969 0.000248 0.000007 -0.000042 -0.000005 17 H -0.036687 0.003228 -0.066331 -0.005278 -0.010925 0.002141 13 14 15 16 17 1 O -0.019465 0.009440 0.002567 -0.001171 -0.002059 2 C 0.084786 -0.076105 -0.007358 -0.067368 0.032330 3 C -0.185377 0.047926 -0.047768 -0.007489 -0.019073 4 H 0.007841 0.000651 -0.000222 0.001909 -0.000570 5 H -0.017142 -0.000962 -0.011489 -0.000452 -0.002146 6 C 0.011362 -0.007213 0.000584 0.001660 0.379477 7 O 0.000216 0.002201 -0.000543 0.000059 -0.036687 8 H -0.010683 -0.010807 -0.001158 0.004969 0.003228 9 C 0.001393 -0.000998 0.000040 0.000248 -0.066331 10 H -0.000293 0.000075 0.000010 0.000007 -0.005278 11 H 0.000407 -0.000398 0.000123 -0.000042 -0.010925 12 H -0.000040 0.000034 -0.000004 -0.000005 0.002141 13 C 5.970760 0.391156 0.420247 0.421146 -0.005270 14 H 0.391156 0.385834 0.003564 0.008929 0.001448 15 H 0.420247 0.003564 0.366268 0.021682 -0.000471 16 H 0.421146 0.008929 0.021682 0.344893 -0.000671 17 H -0.005270 0.001448 -0.000471 -0.000671 0.489502 Mulliken charges: 1 1 O -0.641553 2 C 0.661674 3 C -0.643388 4 H 0.377837 5 H 0.137727 6 C 0.558408 7 O -0.621251 8 H 0.371480 9 C -0.958844 10 H 0.249123 11 H 0.238045 12 H 0.329581 13 C -1.071043 14 H 0.245226 15 H 0.253928 16 H 0.271697 17 H 0.241354 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.270074 2 C 0.661674 3 C -0.127825 6 C 0.799762 7 O -0.621251 9 C -0.142094 13 C -0.300192 Electronic spatial extent (au): = 1046.5630 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7189 Y= -3.6362 Z= 0.9165 Tot= 4.1251 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6987 YY= -49.9510 ZZ= -43.1046 XY= 0.6890 XZ= 0.8571 YZ= -1.5418 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8861 YY= -5.3663 ZZ= 1.4802 XY= 0.6890 XZ= 0.8571 YZ= -1.5418 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.7345 YYY= -55.9380 ZZZ= 8.7448 XYY= 1.8469 XXY= -26.1907 XXZ= 8.8762 XZZ= -7.6762 YZZ= -11.3275 YYZ= -2.6643 XYZ= 0.2868 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -841.7944 YYYY= -313.3755 ZZZZ= -164.5781 XXXY= 24.6364 XXXZ= 15.1018 YYYX= 31.3861 YYYZ= -20.0718 ZZZX= 30.5859 ZZZY= -13.7013 XXYY= -228.4398 XXZZ= -176.4522 YYZZ= -79.0900 XXYZ= -3.0957 YYXZ= 10.0724 ZZXY= 8.6510 N-N= 3.029472598439D+02 E-N=-1.416377246437D+03 KE= 3.453161805683D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 85.980 6.856 91.352 7.222 1.992 78.687 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000219315 -0.000013341 0.000318985 2 6 0.000172627 -0.000071620 0.000116182 3 6 0.000251941 -0.000024358 -0.000051857 4 1 0.000177251 0.000039809 0.000067003 5 1 0.000437594 0.000012255 -0.000369140 6 6 -0.000450614 0.000347964 -0.000020955 7 8 -0.000391952 0.000081136 -0.000390440 8 1 0.000514502 -0.000159454 -0.000271028 9 6 -0.000288099 0.000006864 0.000128173 10 1 -0.000566908 -0.000020721 0.000188734 11 1 0.000130259 0.000197096 -0.000022652 12 1 -0.000109774 -0.000406541 0.000291942 13 6 0.000239485 -0.000151772 -0.000012229 14 1 0.000215300 -0.000430117 0.000060761 15 1 0.000376029 -0.000133384 -0.000295799 16 1 0.000186587 0.000062260 0.000045356 17 1 -0.000674912 0.000663924 0.000216964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674912 RMS 0.000278427 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 40 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 2.59792 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.397513 1.518887 -0.337792 2 6 0 1.387458 0.158837 -0.366594 3 6 0 0.519704 -0.559260 -1.078147 4 1 0 -0.222879 -0.086378 -1.707517 5 1 0 0.548671 -1.637369 -1.040121 6 6 0 -1.549349 0.641460 0.678376 7 8 0 -1.385347 1.771447 0.281050 8 1 0 0.538103 1.861253 -0.617725 9 6 0 -2.533973 -0.310914 0.081156 10 1 0 -2.781300 -0.012954 -0.934840 11 1 0 -2.150917 -1.329433 0.107036 12 1 0 -3.439547 -0.279614 0.692740 13 6 0 2.457361 -0.406654 0.505157 14 1 0 2.332187 -0.034584 1.523022 15 1 0 2.425139 -1.492416 0.509594 16 1 0 3.436604 -0.077700 0.155074 17 1 0 -0.979428 0.275394 1.549530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360393 0.000000 3 C 2.374314 1.332279 0.000000 4 H 2.660581 2.109831 1.082198 0.000000 5 H 3.343016 2.093695 1.079169 1.856415 0.000000 6 C 3.238282 3.154318 2.967841 2.825200 3.542313 7 O 2.862003 3.272369 3.302851 2.959264 4.135933 8 H 0.966521 1.919034 2.463982 2.357966 3.524044 9 C 4.356635 3.974766 3.275759 2.931028 3.538282 10 H 4.490599 4.210814 3.348972 2.673563 3.706551 11 H 4.571888 3.867735 3.021596 2.924914 2.949334 12 H 5.262485 4.961290 4.346252 4.018149 4.555457 13 C 2.354050 1.491450 2.506921 3.490299 2.746933 14 H 2.597984 2.121456 3.213481 4.119154 3.509922 15 H 3.292723 2.138019 2.649978 3.728877 2.437983 16 H 2.636266 2.127695 3.203286 4.106231 3.493024 17 H 3.279955 3.047501 3.138268 3.363272 3.563712 6 7 8 9 10 6 C 0.000000 7 O 1.208981 0.000000 8 H 2.743214 2.124975 0.000000 9 C 1.494381 2.386530 3.826799 0.000000 10 H 2.132704 2.571217 3.825133 1.087290 0.000000 11 H 2.138396 3.198724 4.235160 1.088477 1.793323 12 H 2.102720 2.931906 4.703437 1.093197 1.775785 13 C 4.145150 4.422754 3.176133 5.010225 5.447216 14 H 4.029489 4.315588 3.375757 5.082799 5.673562 15 H 4.514252 5.022434 4.009844 5.115887 5.601983 16 H 5.064658 5.165891 3.571844 5.975587 6.313037 17 H 1.103504 2.002994 3.084613 2.217315 3.082528 11 12 13 14 15 11 H 0.000000 12 H 1.762310 0.000000 13 C 4.716593 5.901258 0.000000 14 H 4.876462 5.836293 1.090942 0.000000 15 H 4.596620 5.991575 1.086249 1.777906 0.000000 16 H 5.726215 6.900094 1.090728 1.758658 1.774871 17 H 2.455330 2.663514 3.656149 3.326197 3.974632 16 17 16 H 0.000000 17 H 4.644408 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0630567 1.4237006 1.2339780 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 302.5610275838 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.397513 1.518887 -0.337792 2 C 2 1.9255 1.100 1.387458 0.158837 -0.366594 3 C 3 1.9255 1.100 0.519704 -0.559260 -1.078147 4 H 4 1.4430 1.100 -0.222879 -0.086378 -1.707517 5 H 5 1.4430 1.100 0.548671 -1.637369 -1.040121 6 C 6 1.9255 1.100 -1.549349 0.641460 0.678376 7 O 7 1.7500 1.100 -1.385347 1.771447 0.281050 8 H 8 1.4430 1.100 0.538103 1.861253 -0.617725 9 C 9 1.9255 1.100 -2.533973 -0.310914 0.081156 10 H 10 1.4430 1.100 -2.781300 -0.012954 -0.934840 11 H 11 1.4430 1.100 -2.150917 -1.329433 0.107036 12 H 12 1.4430 1.100 -3.439547 -0.279614 0.692740 13 C 13 1.9255 1.100 2.457361 -0.406654 0.505157 14 H 14 1.4430 1.100 2.332187 -0.034584 1.523022 15 H 15 1.4430 1.100 2.425139 -1.492416 0.509594 16 H 16 1.4430 1.100 3.436604 -0.077700 0.155074 17 H 17 1.4430 1.100 -0.979428 0.275394 1.549530 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.23D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002755 0.001004 0.000545 Rot= 1.000000 0.000402 0.000717 0.000106 Ang= 0.09 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5638923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1354. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1341 1022. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1354. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1349 1149. Error on total polarization charges = 0.01176 SCF Done: E(RM062X) = -346.963208572 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.91409265D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64970 -19.63600 -10.64059 -10.60455 -10.54134 Alpha occ. eigenvalues -- -10.53365 -10.51908 -1.18805 -1.17909 -0.88081 Alpha occ. eigenvalues -- -0.85099 -0.79042 -0.67652 -0.67039 -0.57533 Alpha occ. eigenvalues -- -0.56512 -0.54590 -0.52523 -0.52330 -0.50738 Alpha occ. eigenvalues -- -0.46816 -0.46355 -0.45219 -0.44109 -0.43240 Alpha occ. eigenvalues -- -0.42046 -0.34338 -0.29450 Alpha virt. eigenvalues -- 0.00551 0.01505 0.02970 0.03372 0.03678 Alpha virt. eigenvalues -- 0.05684 0.06079 0.06249 0.07328 0.07920 Alpha virt. eigenvalues -- 0.08265 0.09582 0.10370 0.10593 0.12227 Alpha virt. eigenvalues -- 0.12339 0.13185 0.14454 0.14811 0.15084 Alpha virt. eigenvalues -- 0.16710 0.16812 0.18127 0.18573 0.19333 Alpha virt. eigenvalues -- 0.19389 0.20785 0.21350 0.21891 0.23394 Alpha virt. eigenvalues -- 0.24709 0.25013 0.25420 0.25781 0.26166 Alpha virt. eigenvalues -- 0.26330 0.26926 0.27479 0.28151 0.28690 Alpha virt. eigenvalues -- 0.28873 0.29764 0.30191 0.30272 0.30526 Alpha virt. eigenvalues -- 0.31148 0.31542 0.32075 0.32827 0.33176 Alpha virt. eigenvalues -- 0.33428 0.34345 0.35271 0.36173 0.36682 Alpha virt. eigenvalues -- 0.36930 0.37196 0.38223 0.38588 0.39337 Alpha virt. eigenvalues -- 0.39798 0.40514 0.40820 0.41097 0.41594 Alpha virt. eigenvalues -- 0.42530 0.43185 0.43701 0.44536 0.44723 Alpha virt. eigenvalues -- 0.45663 0.46542 0.47409 0.47832 0.48329 Alpha virt. eigenvalues -- 0.48719 0.49914 0.50152 0.51047 0.51721 Alpha virt. eigenvalues -- 0.52170 0.52919 0.53112 0.54113 0.55164 Alpha virt. eigenvalues -- 0.56705 0.57136 0.57851 0.58264 0.59327 Alpha virt. eigenvalues -- 0.59903 0.60750 0.61454 0.63097 0.64781 Alpha virt. eigenvalues -- 0.65323 0.65893 0.68138 0.68273 0.68757 Alpha virt. eigenvalues -- 0.69291 0.70490 0.71132 0.71740 0.72280 Alpha virt. eigenvalues -- 0.73130 0.73913 0.74541 0.74780 0.76139 Alpha virt. eigenvalues -- 0.76277 0.76976 0.77725 0.78458 0.79339 Alpha virt. eigenvalues -- 0.80363 0.80492 0.81364 0.82833 0.84108 Alpha virt. eigenvalues -- 0.85260 0.86316 0.88092 0.89030 0.91143 Alpha virt. eigenvalues -- 0.92610 0.93951 0.95530 0.97378 0.97514 Alpha virt. eigenvalues -- 0.98521 0.99846 1.03377 1.03966 1.04433 Alpha virt. eigenvalues -- 1.05529 1.06386 1.07885 1.10005 1.10383 Alpha virt. eigenvalues -- 1.11153 1.13725 1.15578 1.18527 1.19988 Alpha virt. eigenvalues -- 1.20535 1.21715 1.21864 1.23077 1.24713 Alpha virt. eigenvalues -- 1.26299 1.26691 1.27200 1.28849 1.29394 Alpha virt. eigenvalues -- 1.31505 1.32209 1.32483 1.34562 1.36509 Alpha virt. eigenvalues -- 1.36533 1.38889 1.39312 1.41731 1.42210 Alpha virt. eigenvalues -- 1.44237 1.46632 1.47133 1.47722 1.51567 Alpha virt. eigenvalues -- 1.53260 1.56176 1.58191 1.58844 1.60065 Alpha virt. eigenvalues -- 1.61017 1.62062 1.63629 1.65035 1.66285 Alpha virt. eigenvalues -- 1.66774 1.67879 1.68342 1.70198 1.71605 Alpha virt. eigenvalues -- 1.72114 1.78603 1.83088 1.86046 1.88483 Alpha virt. eigenvalues -- 1.88712 1.89975 1.91634 1.92283 1.95342 Alpha virt. eigenvalues -- 1.97838 2.00840 2.04794 2.07032 2.09254 Alpha virt. eigenvalues -- 2.10305 2.11255 2.13035 2.18036 2.21822 Alpha virt. eigenvalues -- 2.22062 2.24976 2.28581 2.31140 2.33548 Alpha virt. eigenvalues -- 2.35378 2.36306 2.44073 2.47128 2.49347 Alpha virt. eigenvalues -- 2.50801 2.59226 2.61068 2.64285 2.73161 Alpha virt. eigenvalues -- 2.75381 2.77722 2.79041 2.80046 2.80842 Alpha virt. eigenvalues -- 2.81597 2.83464 2.83625 2.85317 2.87774 Alpha virt. eigenvalues -- 2.89208 2.90352 2.90674 2.92308 2.93157 Alpha virt. eigenvalues -- 2.95481 2.96925 2.99206 3.00497 3.01255 Alpha virt. eigenvalues -- 3.02290 3.03552 3.04550 3.06597 3.06956 Alpha virt. eigenvalues -- 3.09343 3.10511 3.11121 3.13079 3.13774 Alpha virt. eigenvalues -- 3.15495 3.17604 3.20874 3.22002 3.23899 Alpha virt. eigenvalues -- 3.24672 3.25843 3.26402 3.27143 3.30197 Alpha virt. eigenvalues -- 3.31323 3.34359 3.35612 3.36940 3.38291 Alpha virt. eigenvalues -- 3.38745 3.41233 3.44952 3.45288 3.46722 Alpha virt. eigenvalues -- 3.47416 3.49078 3.49658 3.50890 3.51940 Alpha virt. eigenvalues -- 3.52700 3.54023 3.54604 3.56140 3.57378 Alpha virt. eigenvalues -- 3.58803 3.60009 3.61922 3.65762 3.66988 Alpha virt. eigenvalues -- 3.68683 3.69444 3.70798 3.73268 3.74572 Alpha virt. eigenvalues -- 3.76768 3.77950 3.78595 3.85984 3.87060 Alpha virt. eigenvalues -- 3.87969 3.91340 3.92123 3.93174 3.95022 Alpha virt. eigenvalues -- 3.97036 3.99760 4.00964 4.01707 4.03847 Alpha virt. eigenvalues -- 4.04846 4.07315 4.09339 4.10668 4.11133 Alpha virt. eigenvalues -- 4.11376 4.12272 4.13360 4.14291 4.15284 Alpha virt. eigenvalues -- 4.17781 4.19834 4.20360 4.23020 4.25405 Alpha virt. eigenvalues -- 4.27688 4.28470 4.30677 4.31832 4.34022 Alpha virt. eigenvalues -- 4.35104 4.36699 4.40462 4.42932 4.46284 Alpha virt. eigenvalues -- 4.46739 4.53039 4.54371 4.59596 4.61258 Alpha virt. eigenvalues -- 4.61795 4.67313 4.68718 4.69747 4.72365 Alpha virt. eigenvalues -- 4.73877 4.75762 4.76215 4.80892 4.84549 Alpha virt. eigenvalues -- 4.88992 4.93873 4.96031 4.97761 4.99882 Alpha virt. eigenvalues -- 5.01489 5.07197 5.09886 5.11416 5.12221 Alpha virt. eigenvalues -- 5.16889 5.20038 5.22545 5.23640 5.25852 Alpha virt. eigenvalues -- 5.27626 5.29977 5.32108 5.33677 5.35679 Alpha virt. eigenvalues -- 5.36945 5.39971 5.40282 5.43154 5.45872 Alpha virt. eigenvalues -- 5.49196 5.52871 5.58149 5.60186 5.63458 Alpha virt. eigenvalues -- 5.64748 5.65857 5.69148 5.71336 5.71729 Alpha virt. eigenvalues -- 5.85674 5.90224 6.17741 6.21039 6.24732 Alpha virt. eigenvalues -- 6.41168 6.50604 6.57015 6.64490 6.70353 Alpha virt. eigenvalues -- 6.75682 6.80564 6.87733 6.90429 6.91949 Alpha virt. eigenvalues -- 7.09232 7.21049 7.23770 7.46268 7.60724 Alpha virt. eigenvalues -- 23.20640 23.66678 23.73997 23.84074 23.92158 Alpha virt. eigenvalues -- 44.45227 44.56927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.753542 -0.277806 0.078184 0.005198 -0.004041 0.009661 2 C -0.277806 6.445370 -0.775088 -0.074979 -0.074001 -0.011332 3 C 0.078184 -0.775088 6.872750 0.351970 0.498381 -0.013121 4 H 0.005198 -0.074979 0.351970 0.355316 0.002254 0.005833 5 H -0.004041 -0.074001 0.498381 0.002254 0.472937 -0.003309 6 C 0.009661 -0.011332 -0.013121 0.005833 -0.003309 5.147130 7 O -0.004587 0.023013 -0.020028 -0.000564 0.000245 0.101739 8 H 0.094432 0.111309 -0.123520 -0.006852 0.001642 -0.000884 9 C -0.001438 -0.003802 0.012587 -0.010637 0.004646 -0.074477 10 H 0.001062 -0.004856 0.003071 -0.002526 0.000442 -0.028701 11 H -0.001436 0.013712 -0.041251 -0.003729 -0.003971 -0.068255 12 H 0.000051 -0.000212 0.002783 -0.001309 0.000094 -0.005145 13 C -0.020894 0.082374 -0.182273 0.007307 -0.016969 0.010623 14 H 0.009664 -0.076593 0.048256 0.000672 -0.000983 -0.006703 15 H 0.002415 -0.007003 -0.047918 -0.000202 -0.011551 0.000537 16 H -0.001405 -0.067371 -0.008180 0.001805 -0.000430 0.001583 17 H -0.001770 0.030457 -0.017336 -0.000559 -0.002025 0.380900 7 8 9 10 11 12 1 O -0.004587 0.094432 -0.001438 0.001062 -0.001436 0.000051 2 C 0.023013 0.111309 -0.003802 -0.004856 0.013712 -0.000212 3 C -0.020028 -0.123520 0.012587 0.003071 -0.041251 0.002783 4 H -0.000564 -0.006852 -0.010637 -0.002526 -0.003729 -0.001309 5 H 0.000245 0.001642 0.004646 0.000442 -0.003971 0.000094 6 C 0.101739 -0.000884 -0.074477 -0.028701 -0.068255 -0.005145 7 O 8.593447 -0.011334 -0.024315 -0.007597 0.004890 -0.002004 8 H -0.011334 0.572683 0.006490 -0.000492 0.000750 -0.000231 9 C -0.024315 0.006490 5.937469 0.408711 0.427716 0.342782 10 H -0.007597 -0.000492 0.408711 0.365500 0.001937 0.019579 11 H 0.004890 0.000750 0.427716 0.001937 0.428683 0.013912 12 H -0.002004 -0.000231 0.342782 0.019579 0.013912 0.297417 13 C 0.000257 -0.010580 0.001075 -0.000280 0.000472 -0.000051 14 H 0.002045 -0.010661 -0.000892 0.000078 -0.000419 0.000032 15 H -0.000518 -0.001199 0.000031 0.000006 0.000127 -0.000004 16 H 0.000031 0.004912 0.000239 0.000007 -0.000040 -0.000005 17 H -0.036201 0.002882 -0.067730 -0.005373 -0.010516 0.001979 13 14 15 16 17 1 O -0.020894 0.009664 0.002415 -0.001405 -0.001770 2 C 0.082374 -0.076593 -0.007003 -0.067371 0.030457 3 C -0.182273 0.048256 -0.047918 -0.008180 -0.017336 4 H 0.007307 0.000672 -0.000202 0.001805 -0.000559 5 H -0.016969 -0.000983 -0.011551 -0.000430 -0.002025 6 C 0.010623 -0.006703 0.000537 0.001583 0.380900 7 O 0.000257 0.002045 -0.000518 0.000031 -0.036201 8 H -0.010580 -0.010661 -0.001199 0.004912 0.002882 9 C 0.001075 -0.000892 0.000031 0.000239 -0.067730 10 H -0.000280 0.000078 0.000006 0.000007 -0.005373 11 H 0.000472 -0.000419 0.000127 -0.000040 -0.010516 12 H -0.000051 0.000032 -0.000004 -0.000005 0.001979 13 C 5.971265 0.391098 0.419921 0.422333 -0.004770 14 H 0.391098 0.386786 0.003236 0.008836 0.001440 15 H 0.419921 0.003236 0.366413 0.021226 -0.000452 16 H 0.422333 0.008836 0.021226 0.346205 -0.000634 17 H -0.004770 0.001440 -0.000452 -0.000634 0.487869 Mulliken charges: 1 1 O -0.640831 2 C 0.666809 3 C -0.639267 4 H 0.371003 5 H 0.136640 6 C 0.553920 7 O -0.618521 8 H 0.370654 9 C -0.958454 10 H 0.249433 11 H 0.237419 12 H 0.330334 13 C -1.070908 14 H 0.244108 15 H 0.254936 16 H 0.270887 17 H 0.241839 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.270177 2 C 0.666809 3 C -0.131625 6 C 0.795759 7 O -0.618521 9 C -0.141269 13 C -0.300977 Electronic spatial extent (au): = 1051.3330 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7060 Y= -3.6209 Z= 0.9121 Tot= 4.1053 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6562 YY= -49.9449 ZZ= -43.0574 XY= 0.7231 XZ= 0.7621 YZ= -1.5399 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8966 YY= -5.3921 ZZ= 1.4954 XY= 0.7231 XZ= 0.7621 YZ= -1.5399 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.6451 YYY= -56.0177 ZZZ= 8.7724 XYY= 2.0738 XXY= -26.2853 XXZ= 8.9680 XZZ= -7.6335 YZZ= -11.2584 YYZ= -2.7376 XYZ= 0.1387 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -847.4465 YYYY= -314.2851 ZZZZ= -164.2272 XXXY= 25.9947 XXXZ= 14.9679 YYYX= 32.7226 YYYZ= -20.1198 ZZZX= 30.5230 ZZZY= -13.7590 XXYY= -229.5953 XXZZ= -177.2749 YYZZ= -78.9240 XXYZ= -3.1458 YYXZ= 9.7196 ZZXY= 9.0587 N-N= 3.025610275838D+02 E-N=-1.415606028998D+03 KE= 3.453134628867D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 85.786 6.902 91.335 7.312 1.927 78.825 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000283771 -0.000000631 0.000231341 2 6 0.000162218 -0.000070625 0.000101830 3 6 0.000220789 -0.000035782 -0.000032871 4 1 0.000151651 0.000029667 0.000077366 5 1 0.000368342 0.000041320 -0.000302364 6 6 -0.000380299 0.000391831 -0.000061892 7 8 -0.000354706 -0.000044849 -0.000368434 8 1 0.000528915 -0.000164674 -0.000084153 9 6 -0.000288107 -0.000013091 0.000134874 10 1 -0.000526991 -0.000049660 0.000195130 11 1 0.000108780 0.000232693 -0.000036438 12 1 -0.000024066 -0.000370386 0.000244976 13 6 0.000222834 -0.000148316 -0.000004022 14 1 0.000199250 -0.000408400 0.000028702 15 1 0.000351839 -0.000096771 -0.000282263 16 1 0.000158515 0.000059118 0.000047030 17 1 -0.000615193 0.000648556 0.000111186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648556 RMS 0.000257584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 40 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 2.69784 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.398939 1.516595 -0.327660 2 6 0 1.391882 0.156782 -0.363658 3 6 0 0.525942 -0.559639 -1.079063 4 1 0 -0.218585 -0.085361 -1.705132 5 1 0 0.559504 -1.637823 -1.048755 6 6 0 -1.561670 0.650142 0.675972 7 8 0 -1.395394 1.775472 0.266846 8 1 0 0.544542 1.859182 -0.621092 9 6 0 -2.541239 -0.310386 0.083954 10 1 0 -2.798048 -0.014026 -0.930136 11 1 0 -2.146670 -1.324747 0.106240 12 1 0 -3.442714 -0.290856 0.702092 13 6 0 2.464071 -0.410654 0.504149 14 1 0 2.337966 -0.046672 1.524818 15 1 0 2.435971 -1.496546 0.500808 16 1 0 3.441997 -0.075553 0.156171 17 1 0 -0.996494 0.294090 1.554445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360307 0.000000 3 C 2.374338 1.332260 0.000000 4 H 2.660842 2.109926 1.082230 0.000000 5 H 3.342900 2.093518 1.079131 1.856445 0.000000 6 C 3.243953 3.169812 2.983596 2.830989 3.564947 7 O 2.868580 3.284296 3.309947 2.955719 4.147651 8 H 0.966159 1.918964 2.461866 2.353456 3.523090 9 C 4.362602 3.985981 3.289732 2.940440 3.558051 10 H 4.507825 4.231499 3.371763 2.694316 3.731480 11 H 4.564301 3.864853 3.022117 2.921414 2.958954 12 H 5.269618 4.970867 4.358324 4.028891 4.571382 13 C 2.353869 1.491531 2.507011 3.490470 2.746786 14 H 2.599471 2.121983 3.213528 4.119469 3.509696 15 H 3.292539 2.137971 2.649905 3.728844 2.437669 16 H 2.634978 2.127716 3.203673 4.106629 3.493036 17 H 3.282520 3.066319 3.159435 3.372532 3.595841 6 7 8 9 10 6 C 0.000000 7 O 1.208883 0.000000 8 H 2.753232 2.135133 0.000000 9 C 1.494207 2.386884 3.837469 0.000000 10 H 2.132917 2.569535 3.844129 1.087271 0.000000 11 H 2.137056 3.193989 4.231908 1.088628 1.793421 12 H 2.103446 2.941202 4.719289 1.093221 1.776625 13 C 4.166702 4.441951 3.178509 5.023918 5.468490 14 H 4.051327 4.340584 3.384314 5.094338 5.692671 15 H 4.540935 5.043827 4.012116 5.133553 5.624982 16 H 5.082668 5.180626 3.569675 5.988278 6.334194 17 H 1.103591 2.002879 3.091483 2.216749 3.084425 11 12 13 14 15 11 H 0.000000 12 H 1.761732 0.000000 13 C 4.717291 5.911315 0.000000 14 H 4.874197 5.844036 1.090940 0.000000 15 H 4.602803 6.004427 1.086261 1.777734 0.000000 16 H 5.726795 6.909676 1.090743 1.758668 1.774848 17 H 2.457812 2.655685 3.684467 3.351957 4.012274 16 17 16 H 0.000000 17 H 4.668191 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0663371 1.4147994 1.2265518 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 302.1981360847 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.398939 1.516595 -0.327660 2 C 2 1.9255 1.100 1.391882 0.156782 -0.363658 3 C 3 1.9255 1.100 0.525942 -0.559639 -1.079063 4 H 4 1.4430 1.100 -0.218585 -0.085361 -1.705132 5 H 5 1.4430 1.100 0.559504 -1.637823 -1.048755 6 C 6 1.9255 1.100 -1.561670 0.650142 0.675972 7 O 7 1.7500 1.100 -1.395394 1.775472 0.266846 8 H 8 1.4430 1.100 0.544542 1.859182 -0.621092 9 C 9 1.9255 1.100 -2.541239 -0.310386 0.083954 10 H 10 1.4430 1.100 -2.798048 -0.014026 -0.930136 11 H 11 1.4430 1.100 -2.146670 -1.324747 0.106240 12 H 12 1.4430 1.100 -3.442714 -0.290856 0.702092 13 C 13 1.9255 1.100 2.464071 -0.410654 0.504149 14 H 14 1.4430 1.100 2.337966 -0.046672 1.524818 15 H 15 1.4430 1.100 2.435971 -1.496546 0.500808 16 H 16 1.4430 1.100 3.441997 -0.075553 0.156171 17 H 17 1.4430 1.100 -0.996494 0.294090 1.554445 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.24D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002637 0.000939 -0.000022 Rot= 1.000000 0.000558 0.000746 0.000115 Ang= 0.11 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5671875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1372. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 1240 1099. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1372. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1334 1183. Error on total polarization charges = 0.01177 SCF Done: E(RM062X) = -346.963374614 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.91037040D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64987 -19.63610 -10.64052 -10.60453 -10.54135 Alpha occ. eigenvalues -- -10.53366 -10.51892 -1.18803 -1.17931 -0.88073 Alpha occ. eigenvalues -- -0.85104 -0.79036 -0.67656 -0.67040 -0.57513 Alpha occ. eigenvalues -- -0.56516 -0.54583 -0.52502 -0.52331 -0.50747 Alpha occ. eigenvalues -- -0.46801 -0.46351 -0.45191 -0.44125 -0.43231 Alpha occ. eigenvalues -- -0.42125 -0.34334 -0.29431 Alpha virt. eigenvalues -- 0.00559 0.01499 0.02974 0.03377 0.03675 Alpha virt. eigenvalues -- 0.05695 0.06070 0.06246 0.07337 0.07906 Alpha virt. eigenvalues -- 0.08272 0.09566 0.10366 0.10584 0.12212 Alpha virt. eigenvalues -- 0.12318 0.13177 0.14445 0.14797 0.15134 Alpha virt. eigenvalues -- 0.16686 0.16813 0.18134 0.18532 0.19316 Alpha virt. eigenvalues -- 0.19377 0.20749 0.21328 0.21891 0.23319 Alpha virt. eigenvalues -- 0.24676 0.24990 0.25403 0.25765 0.26167 Alpha virt. eigenvalues -- 0.26338 0.26942 0.27458 0.28139 0.28671 Alpha virt. eigenvalues -- 0.28834 0.29731 0.30162 0.30251 0.30500 Alpha virt. eigenvalues -- 0.31142 0.31527 0.32075 0.32808 0.33157 Alpha virt. eigenvalues -- 0.33418 0.34338 0.35260 0.36147 0.36619 Alpha virt. eigenvalues -- 0.36912 0.37166 0.38280 0.38574 0.39279 Alpha virt. eigenvalues -- 0.39781 0.40443 0.40758 0.41062 0.41569 Alpha virt. eigenvalues -- 0.42454 0.43187 0.43641 0.44547 0.44742 Alpha virt. eigenvalues -- 0.45676 0.46449 0.47298 0.47767 0.48228 Alpha virt. eigenvalues -- 0.48685 0.49891 0.50114 0.50992 0.51702 Alpha virt. eigenvalues -- 0.52062 0.52856 0.53172 0.54056 0.55179 Alpha virt. eigenvalues -- 0.56660 0.57067 0.57806 0.58192 0.59319 Alpha virt. eigenvalues -- 0.59823 0.60810 0.61489 0.63072 0.64804 Alpha virt. eigenvalues -- 0.65244 0.65860 0.68039 0.68178 0.68722 Alpha virt. eigenvalues -- 0.69340 0.70471 0.71027 0.71770 0.72270 Alpha virt. eigenvalues -- 0.73118 0.73849 0.74483 0.74841 0.76066 Alpha virt. eigenvalues -- 0.76158 0.76897 0.77728 0.78417 0.79282 Alpha virt. eigenvalues -- 0.80375 0.80456 0.81335 0.82614 0.84008 Alpha virt. eigenvalues -- 0.85211 0.86247 0.88058 0.89105 0.91168 Alpha virt. eigenvalues -- 0.92571 0.93968 0.95384 0.97368 0.97531 Alpha virt. eigenvalues -- 0.98503 0.99887 1.03242 1.03976 1.04354 Alpha virt. eigenvalues -- 1.05542 1.06439 1.07789 1.10092 1.10302 Alpha virt. eigenvalues -- 1.11144 1.13712 1.15512 1.18461 1.19995 Alpha virt. eigenvalues -- 1.20438 1.21644 1.21884 1.22963 1.24563 Alpha virt. eigenvalues -- 1.26170 1.26661 1.27145 1.28810 1.29353 Alpha virt. eigenvalues -- 1.31361 1.31986 1.32531 1.34525 1.36318 Alpha virt. eigenvalues -- 1.36549 1.38797 1.39318 1.41681 1.42202 Alpha virt. eigenvalues -- 1.44149 1.46613 1.47142 1.47439 1.51528 Alpha virt. eigenvalues -- 1.53167 1.56207 1.58468 1.58825 1.60159 Alpha virt. eigenvalues -- 1.61004 1.62107 1.63549 1.64946 1.66151 Alpha virt. eigenvalues -- 1.66789 1.67724 1.68286 1.70182 1.71520 Alpha virt. eigenvalues -- 1.72132 1.78537 1.83155 1.86036 1.88416 Alpha virt. eigenvalues -- 1.88576 1.89964 1.91569 1.92146 1.95215 Alpha virt. eigenvalues -- 1.97691 2.00866 2.04817 2.07034 2.09240 Alpha virt. eigenvalues -- 2.10342 2.11173 2.12970 2.17988 2.21656 Alpha virt. eigenvalues -- 2.22038 2.24816 2.28503 2.30855 2.33402 Alpha virt. eigenvalues -- 2.35414 2.36245 2.43946 2.47421 2.49283 Alpha virt. eigenvalues -- 2.50855 2.59180 2.61081 2.64252 2.73035 Alpha virt. eigenvalues -- 2.75344 2.77754 2.79181 2.79974 2.80831 Alpha virt. eigenvalues -- 2.81403 2.83273 2.83754 2.85293 2.87740 Alpha virt. eigenvalues -- 2.89171 2.90299 2.90589 2.92300 2.93101 Alpha virt. eigenvalues -- 2.95445 2.96911 2.99335 3.00415 3.01230 Alpha virt. eigenvalues -- 3.02330 3.03337 3.04581 3.06599 3.07007 Alpha virt. eigenvalues -- 3.09134 3.10551 3.10766 3.12976 3.13777 Alpha virt. eigenvalues -- 3.15477 3.17483 3.20821 3.21968 3.23811 Alpha virt. eigenvalues -- 3.24666 3.25959 3.26280 3.27174 3.30009 Alpha virt. eigenvalues -- 3.31233 3.34266 3.35369 3.36879 3.38203 Alpha virt. eigenvalues -- 3.38594 3.41102 3.45016 3.45269 3.46700 Alpha virt. eigenvalues -- 3.47345 3.49006 3.49577 3.50810 3.51835 Alpha virt. eigenvalues -- 3.52574 3.53819 3.54477 3.56027 3.57300 Alpha virt. eigenvalues -- 3.58612 3.59949 3.61743 3.65724 3.66995 Alpha virt. eigenvalues -- 3.68582 3.69349 3.70639 3.73385 3.74519 Alpha virt. eigenvalues -- 3.76505 3.77953 3.78623 3.86012 3.87062 Alpha virt. eigenvalues -- 3.87940 3.91287 3.92150 3.93201 3.94998 Alpha virt. eigenvalues -- 3.96967 3.99695 4.00936 4.01665 4.03691 Alpha virt. eigenvalues -- 4.04606 4.07191 4.09269 4.10467 4.11035 Alpha virt. eigenvalues -- 4.11351 4.12208 4.13383 4.14144 4.15261 Alpha virt. eigenvalues -- 4.17571 4.19766 4.20157 4.22955 4.25321 Alpha virt. eigenvalues -- 4.27607 4.28331 4.30529 4.31935 4.33987 Alpha virt. eigenvalues -- 4.35185 4.36641 4.40343 4.42989 4.46354 Alpha virt. eigenvalues -- 4.46598 4.53068 4.54394 4.59666 4.61275 Alpha virt. eigenvalues -- 4.61697 4.67246 4.68536 4.69675 4.72439 Alpha virt. eigenvalues -- 4.73735 4.75729 4.76145 4.80986 4.84474 Alpha virt. eigenvalues -- 4.89010 4.93702 4.96017 4.97831 4.99976 Alpha virt. eigenvalues -- 5.01548 5.07397 5.09855 5.11247 5.12195 Alpha virt. eigenvalues -- 5.16877 5.20037 5.22609 5.23613 5.25766 Alpha virt. eigenvalues -- 5.27626 5.29830 5.31930 5.33717 5.35629 Alpha virt. eigenvalues -- 5.36882 5.39975 5.40152 5.43191 5.45821 Alpha virt. eigenvalues -- 5.49304 5.53028 5.58145 5.60090 5.63279 Alpha virt. eigenvalues -- 5.64646 5.65995 5.69079 5.71318 5.71764 Alpha virt. eigenvalues -- 5.85647 5.90450 6.17346 6.21211 6.24764 Alpha virt. eigenvalues -- 6.41152 6.50710 6.56832 6.64248 6.70009 Alpha virt. eigenvalues -- 6.75714 6.80824 6.87688 6.90421 6.91847 Alpha virt. eigenvalues -- 7.09261 7.20973 7.23772 7.46478 7.60983 Alpha virt. eigenvalues -- 23.20552 23.66537 23.73887 23.83916 23.92106 Alpha virt. eigenvalues -- 44.45060 44.56794 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.748377 -0.268074 0.073080 0.005095 -0.004205 0.009779 2 C -0.268074 6.410699 -0.749989 -0.076302 -0.071701 -0.009615 3 C 0.073080 -0.749989 6.834663 0.357508 0.496941 -0.012717 4 H 0.005095 -0.076302 0.357508 0.359548 0.001153 0.005375 5 H -0.004205 -0.071701 0.496941 0.001153 0.473827 -0.003059 6 C 0.009779 -0.009615 -0.012717 0.005375 -0.003059 5.146774 7 O -0.004412 0.023287 -0.020193 -0.000659 0.000323 0.103504 8 H 0.095018 0.109330 -0.120637 -0.007154 0.001690 -0.001127 9 C -0.001286 -0.005220 0.016207 -0.010415 0.004424 -0.074085 10 H 0.001044 -0.004756 0.003038 -0.002275 0.000367 -0.027966 11 H -0.001489 0.014081 -0.042214 -0.003885 -0.003818 -0.068959 12 H 0.000050 -0.000354 0.002913 -0.001265 0.000124 -0.005323 13 C -0.021726 0.079778 -0.179046 0.006862 -0.016799 0.009942 14 H 0.009892 -0.076919 0.048414 0.000688 -0.001007 -0.006247 15 H 0.002304 -0.006694 -0.048098 -0.000182 -0.011600 0.000489 16 H -0.001717 -0.067243 -0.008808 0.001707 -0.000420 0.001518 17 H -0.001535 0.028791 -0.016056 -0.000538 -0.001936 0.382128 7 8 9 10 11 12 1 O -0.004412 0.095018 -0.001286 0.001044 -0.001489 0.000050 2 C 0.023287 0.109330 -0.005220 -0.004756 0.014081 -0.000354 3 C -0.020193 -0.120637 0.016207 0.003038 -0.042214 0.002913 4 H -0.000659 -0.007154 -0.010415 -0.002275 -0.003885 -0.001265 5 H 0.000323 0.001690 0.004424 0.000367 -0.003818 0.000124 6 C 0.103504 -0.001127 -0.074085 -0.027966 -0.068959 -0.005323 7 O 8.587943 -0.010991 -0.023368 -0.008013 0.005211 -0.002229 8 H -0.010991 0.572485 0.006207 -0.000502 0.000832 -0.000235 9 C -0.023368 0.006207 5.936882 0.408921 0.426376 0.342593 10 H -0.008013 -0.000502 0.408921 0.364816 0.001169 0.019887 11 H 0.005211 0.000832 0.426376 0.001169 0.431868 0.013861 12 H -0.002229 -0.000235 0.342593 0.019887 0.013861 0.297032 13 C 0.000318 -0.010645 0.000777 -0.000266 0.000521 -0.000060 14 H 0.001901 -0.010549 -0.000796 0.000080 -0.000436 0.000031 15 H -0.000498 -0.001233 0.000023 0.000003 0.000131 -0.000004 16 H 0.000006 0.004890 0.000230 0.000006 -0.000038 -0.000005 17 H -0.035718 0.002595 -0.069282 -0.005488 -0.010065 0.001866 13 14 15 16 17 1 O -0.021726 0.009892 0.002304 -0.001717 -0.001535 2 C 0.079778 -0.076919 -0.006694 -0.067243 0.028791 3 C -0.179046 0.048414 -0.048098 -0.008808 -0.016056 4 H 0.006862 0.000688 -0.000182 0.001707 -0.000538 5 H -0.016799 -0.001007 -0.011600 -0.000420 -0.001936 6 C 0.009942 -0.006247 0.000489 0.001518 0.382128 7 O 0.000318 0.001901 -0.000498 0.000006 -0.035718 8 H -0.010645 -0.010549 -0.001233 0.004890 0.002595 9 C 0.000777 -0.000796 0.000023 0.000230 -0.069282 10 H -0.000266 0.000080 0.000003 0.000006 -0.005488 11 H 0.000521 -0.000436 0.000131 -0.000038 -0.010065 12 H -0.000060 0.000031 -0.000004 -0.000005 0.001866 13 C 5.971046 0.391263 0.419591 0.423301 -0.004267 14 H 0.391263 0.387586 0.002992 0.008708 0.001430 15 H 0.419591 0.002992 0.366568 0.020796 -0.000431 16 H 0.423301 0.008708 0.020796 0.347502 -0.000601 17 H -0.004267 0.001430 -0.000431 -0.000601 0.486553 Mulliken charges: 1 1 O -0.640195 2 C 0.670898 3 C -0.635004 4 H 0.364739 5 H 0.135697 6 C 0.549589 7 O -0.616410 8 H 0.370027 9 C -0.958189 10 H 0.249935 11 H 0.236855 12 H 0.331118 13 C -1.070593 14 H 0.242969 15 H 0.255843 16 H 0.270166 17 H 0.242555 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.270168 2 C 0.670898 3 C -0.134568 6 C 0.792143 7 O -0.616410 9 C -0.140282 13 C -0.301614 Electronic spatial extent (au): = 1056.0034 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6984 Y= -3.6073 Z= 0.9182 Tot= 4.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6115 YY= -49.9383 ZZ= -43.0217 XY= 0.7496 XZ= 0.6670 YZ= -1.5120 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9123 YY= -5.4144 ZZ= 1.5021 XY= 0.7496 XZ= 0.6670 YZ= -1.5120 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.5824 YYY= -56.0892 ZZZ= 8.8597 XYY= 2.2748 XXY= -26.3803 XXZ= 9.0780 XZZ= -7.6012 YZZ= -11.2097 YYZ= -2.7384 XYZ= -0.0109 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -853.0744 YYYY= -315.1777 ZZZZ= -163.7552 XXXY= 27.3308 XXXZ= 14.7514 YYYX= 34.0212 YYYZ= -19.9946 ZZZX= 30.3837 ZZZY= -13.7169 XXYY= -230.7406 XXZZ= -178.0705 YYZZ= -78.7761 XXYZ= -3.1486 YYXZ= 9.3395 ZZXY= 9.4483 N-N= 3.021981360847D+02 E-N=-1.414881375195D+03 KE= 3.453121235715D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 85.603 6.947 91.297 7.383 1.860 78.952 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000044431 -0.000076820 0.000286182 2 6 0.000141159 -0.000060413 0.000086318 3 6 0.000183575 -0.000030017 -0.000021438 4 1 0.000127566 0.000023340 0.000081929 5 1 0.000308433 0.000032070 -0.000244765 6 6 -0.000323740 0.000403885 -0.000103393 7 8 -0.000308837 -0.000112098 -0.000372661 8 1 0.000247019 -0.000078998 -0.000029699 9 6 -0.000270168 -0.000011924 0.000119494 10 1 -0.000490636 -0.000067964 0.000193208 11 1 0.000097394 0.000230767 -0.000041865 12 1 0.000018550 -0.000330444 0.000224468 13 6 0.000207877 -0.000134728 -0.000008830 14 1 0.000181303 -0.000380230 0.000010569 15 1 0.000326930 -0.000076954 -0.000270008 16 1 0.000138540 0.000057130 0.000043415 17 1 -0.000540535 0.000613398 0.000047076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613398 RMS 0.000227658 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 40 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09989 NET REACTION COORDINATE UP TO THIS POINT = 2.79773 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.400263 1.514280 -0.317204 2 6 0 1.396204 0.154719 -0.360629 3 6 0 0.531810 -0.559983 -1.079609 4 1 0 -0.214727 -0.084367 -1.702301 5 1 0 0.569617 -1.638185 -1.056582 6 6 0 -1.573415 0.658865 0.672334 7 8 0 -1.404776 1.779137 0.250657 8 1 0 0.549813 1.857147 -0.621102 9 6 0 -2.548396 -0.309878 0.086644 10 1 0 -2.815318 -0.015639 -0.925426 11 1 0 -2.142380 -1.319940 0.105330 12 1 0 -3.445116 -0.301802 0.711909 13 6 0 2.470845 -0.414729 0.502945 14 1 0 2.343820 -0.059029 1.526413 15 1 0 2.447047 -1.500680 0.491605 16 1 0 3.447344 -0.073247 0.157128 17 1 0 -1.012636 0.313333 1.557887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360261 0.000000 3 C 2.374456 1.332256 0.000000 4 H 2.661270 2.110058 1.082254 0.000000 5 H 3.342856 2.093347 1.079110 1.856474 0.000000 6 C 3.248643 3.184307 2.997810 2.835016 3.585830 7 O 2.874171 3.295132 3.315336 2.950069 4.157546 8 H 0.966011 1.918980 2.460298 2.350104 3.522411 9 C 4.368359 3.996970 3.303085 2.949100 3.576783 10 H 4.525673 4.252639 3.394606 2.715020 3.756015 11 H 4.556496 3.861776 3.022070 2.917193 2.967532 12 H 5.275881 4.979671 4.369454 4.038700 4.586018 13 C 2.353692 1.491604 2.507076 3.490637 2.746568 14 H 2.600870 2.122402 3.213359 4.119635 3.509044 15 H 3.292402 2.137971 2.649859 3.728834 2.437321 16 H 2.633586 2.127726 3.204180 4.107111 3.493341 17 H 3.283341 3.083565 3.178738 3.379889 3.625934 6 7 8 9 10 6 C 0.000000 7 O 1.208826 0.000000 8 H 2.759883 2.141604 0.000000 9 C 1.494016 2.387206 3.846531 0.000000 10 H 2.133100 2.567883 3.863165 1.087249 0.000000 11 H 2.135622 3.188958 4.227231 1.088771 1.793462 12 H 2.104212 2.950601 4.732592 1.093219 1.777470 13 C 4.187760 4.460620 3.180450 5.037567 5.490268 14 H 4.073027 4.365590 3.391461 5.105843 5.712276 15 H 4.567320 5.064760 4.014052 5.151355 5.648523 16 H 5.099946 5.194530 3.567598 6.000822 6.355799 17 H 1.103662 2.002799 3.093962 2.216191 3.086216 11 12 13 14 15 11 H 0.000000 12 H 1.761154 0.000000 13 C 4.717981 5.920727 0.000000 14 H 4.871895 5.850993 1.090937 0.000000 15 H 4.609199 6.016928 1.086271 1.777593 0.000000 16 H 5.727298 6.918527 1.090757 1.758667 1.774833 17 H 2.460451 2.647834 3.711821 3.377194 4.049322 16 17 16 H 0.000000 17 H 4.690735 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0713157 1.4064348 1.2194973 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 301.8687643847 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.400263 1.514280 -0.317204 2 C 2 1.9255 1.100 1.396204 0.154719 -0.360629 3 C 3 1.9255 1.100 0.531810 -0.559983 -1.079609 4 H 4 1.4430 1.100 -0.214727 -0.084367 -1.702301 5 H 5 1.4430 1.100 0.569617 -1.638185 -1.056582 6 C 6 1.9255 1.100 -1.573415 0.658865 0.672334 7 O 7 1.7500 1.100 -1.404776 1.779137 0.250657 8 H 8 1.4430 1.100 0.549813 1.857147 -0.621102 9 C 9 1.9255 1.100 -2.548396 -0.309878 0.086644 10 H 10 1.4430 1.100 -2.815318 -0.015639 -0.925426 11 H 11 1.4430 1.100 -2.142380 -1.319940 0.105330 12 H 12 1.4430 1.100 -3.445116 -0.301802 0.711909 13 C 13 1.9255 1.100 2.470845 -0.414729 0.502945 14 H 14 1.4430 1.100 2.343820 -0.059029 1.526413 15 H 15 1.4430 1.100 2.447047 -1.500680 0.491605 16 H 16 1.4430 1.100 3.447344 -0.073247 0.157128 17 H 17 1.4430 1.100 -1.012636 0.313333 1.557887 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.25D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002474 0.000854 -0.000450 Rot= 0.999999 0.000663 0.000799 0.000123 Ang= 0.12 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5729772. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1346. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1300 127. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1379. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1349 957. Error on total polarization charges = 0.01178 SCF Done: E(RM062X) = -346.963525690 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.91101396D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64998 -19.63625 -10.64051 -10.60451 -10.54137 Alpha occ. eigenvalues -- -10.53365 -10.51877 -1.18803 -1.17946 -0.88065 Alpha occ. eigenvalues -- -0.85113 -0.79028 -0.67656 -0.67041 -0.57502 Alpha occ. eigenvalues -- -0.56518 -0.54577 -0.52483 -0.52336 -0.50756 Alpha occ. eigenvalues -- -0.46790 -0.46349 -0.45166 -0.44140 -0.43225 Alpha occ. eigenvalues -- -0.42187 -0.34338 -0.29415 Alpha virt. eigenvalues -- 0.00562 0.01494 0.02979 0.03383 0.03673 Alpha virt. eigenvalues -- 0.05706 0.06060 0.06243 0.07347 0.07894 Alpha virt. eigenvalues -- 0.08279 0.09551 0.10363 0.10576 0.12196 Alpha virt. eigenvalues -- 0.12300 0.13176 0.14436 0.14787 0.15183 Alpha virt. eigenvalues -- 0.16662 0.16811 0.18144 0.18495 0.19300 Alpha virt. eigenvalues -- 0.19366 0.20713 0.21308 0.21893 0.23245 Alpha virt. eigenvalues -- 0.24641 0.24971 0.25387 0.25751 0.26168 Alpha virt. eigenvalues -- 0.26349 0.26963 0.27440 0.28137 0.28648 Alpha virt. eigenvalues -- 0.28797 0.29702 0.30133 0.30234 0.30481 Alpha virt. eigenvalues -- 0.31135 0.31516 0.32075 0.32775 0.33149 Alpha virt. eigenvalues -- 0.33414 0.34331 0.35253 0.36123 0.36558 Alpha virt. eigenvalues -- 0.36894 0.37131 0.38340 0.38556 0.39231 Alpha virt. eigenvalues -- 0.39774 0.40368 0.40694 0.41031 0.41558 Alpha virt. eigenvalues -- 0.42372 0.43190 0.43586 0.44551 0.44772 Alpha virt. eigenvalues -- 0.45688 0.46363 0.47199 0.47698 0.48138 Alpha virt. eigenvalues -- 0.48650 0.49864 0.50087 0.50945 0.51663 Alpha virt. eigenvalues -- 0.51987 0.52791 0.53240 0.54009 0.55195 Alpha virt. eigenvalues -- 0.56575 0.57038 0.57763 0.58129 0.59323 Alpha virt. eigenvalues -- 0.59752 0.60867 0.61526 0.63042 0.64767 Alpha virt. eigenvalues -- 0.65223 0.65835 0.67942 0.68089 0.68692 Alpha virt. eigenvalues -- 0.69392 0.70438 0.70942 0.71798 0.72259 Alpha virt. eigenvalues -- 0.73109 0.73804 0.74437 0.74896 0.75981 Alpha virt. eigenvalues -- 0.76067 0.76822 0.77736 0.78390 0.79228 Alpha virt. eigenvalues -- 0.80262 0.80520 0.81334 0.82426 0.83920 Alpha virt. eigenvalues -- 0.85161 0.86176 0.88009 0.89164 0.91201 Alpha virt. eigenvalues -- 0.92525 0.93985 0.95210 0.97317 0.97618 Alpha virt. eigenvalues -- 0.98511 0.99920 1.03081 1.04038 1.04272 Alpha virt. eigenvalues -- 1.05592 1.06484 1.07713 1.10160 1.10238 Alpha virt. eigenvalues -- 1.11134 1.13702 1.15433 1.18416 1.19947 Alpha virt. eigenvalues -- 1.20348 1.21472 1.22019 1.22857 1.24435 Alpha virt. eigenvalues -- 1.26024 1.26644 1.27112 1.28768 1.29289 Alpha virt. eigenvalues -- 1.31196 1.31750 1.32627 1.34496 1.36111 Alpha virt. eigenvalues -- 1.36626 1.38703 1.39310 1.41640 1.42201 Alpha virt. eigenvalues -- 1.44074 1.46554 1.47108 1.47268 1.51460 Alpha virt. eigenvalues -- 1.53093 1.56234 1.58693 1.58839 1.60245 Alpha virt. eigenvalues -- 1.60986 1.62182 1.63480 1.64882 1.65996 Alpha virt. eigenvalues -- 1.66818 1.67604 1.68232 1.70154 1.71430 Alpha virt. eigenvalues -- 1.72169 1.78481 1.83211 1.86027 1.88308 Alpha virt. eigenvalues -- 1.88473 1.89950 1.91496 1.92037 1.95099 Alpha virt. eigenvalues -- 1.97577 2.00880 2.04835 2.07044 2.09214 Alpha virt. eigenvalues -- 2.10387 2.11138 2.12931 2.17946 2.21478 Alpha virt. eigenvalues -- 2.22021 2.24679 2.28444 2.30576 2.33224 Alpha virt. eigenvalues -- 2.35451 2.36210 2.43839 2.47713 2.49241 Alpha virt. eigenvalues -- 2.50912 2.59159 2.61093 2.64226 2.72920 Alpha virt. eigenvalues -- 2.75293 2.77718 2.79276 2.79926 2.80834 Alpha virt. eigenvalues -- 2.81172 2.83099 2.83926 2.85284 2.87712 Alpha virt. eigenvalues -- 2.89127 2.90232 2.90543 2.92286 2.93050 Alpha virt. eigenvalues -- 2.95433 2.96889 2.99448 3.00341 3.01188 Alpha virt. eigenvalues -- 3.02387 3.03076 3.04647 3.06595 3.07040 Alpha virt. eigenvalues -- 3.08931 3.10295 3.10770 3.12888 3.13788 Alpha virt. eigenvalues -- 3.15470 3.17351 3.20743 3.21964 3.23732 Alpha virt. eigenvalues -- 3.24671 3.26063 3.26178 3.27222 3.29809 Alpha virt. eigenvalues -- 3.31205 3.34183 3.35120 3.36820 3.38132 Alpha virt. eigenvalues -- 3.38465 3.40978 3.45015 3.45286 3.46669 Alpha virt. eigenvalues -- 3.47296 3.48909 3.49505 3.50749 3.51730 Alpha virt. eigenvalues -- 3.52466 3.53636 3.54376 3.55918 3.57238 Alpha virt. eigenvalues -- 3.58431 3.59915 3.61625 3.65670 3.66971 Alpha virt. eigenvalues -- 3.68467 3.69290 3.70476 3.73481 3.74503 Alpha virt. eigenvalues -- 3.76259 3.77959 3.78630 3.86036 3.87072 Alpha virt. eigenvalues -- 3.87933 3.91225 3.92183 3.93228 3.94967 Alpha virt. eigenvalues -- 3.96929 3.99636 4.00915 4.01629 4.03515 Alpha virt. eigenvalues -- 4.04404 4.07071 4.09217 4.10273 4.10952 Alpha virt. eigenvalues -- 4.11323 4.12168 4.13402 4.14007 4.15239 Alpha virt. eigenvalues -- 4.17408 4.19704 4.19973 4.22885 4.25250 Alpha virt. eigenvalues -- 4.27531 4.28177 4.30385 4.32037 4.33963 Alpha virt. eigenvalues -- 4.35259 4.36599 4.40240 4.43033 4.46382 Alpha virt. eigenvalues -- 4.46476 4.53077 4.54408 4.59726 4.61321 Alpha virt. eigenvalues -- 4.61600 4.67181 4.68353 4.69620 4.72491 Alpha virt. eigenvalues -- 4.73563 4.75696 4.76105 4.81057 4.84410 Alpha virt. eigenvalues -- 4.89030 4.93536 4.96007 4.97890 5.00057 Alpha virt. eigenvalues -- 5.01623 5.07564 5.09815 5.11066 5.12172 Alpha virt. eigenvalues -- 5.16865 5.20036 5.22690 5.23594 5.25686 Alpha virt. eigenvalues -- 5.27617 5.29703 5.31778 5.33801 5.35579 Alpha virt. eigenvalues -- 5.36828 5.39964 5.40041 5.43246 5.45782 Alpha virt. eigenvalues -- 5.49387 5.53195 5.58127 5.59992 5.63107 Alpha virt. eigenvalues -- 5.64565 5.66145 5.69023 5.71295 5.71793 Alpha virt. eigenvalues -- 5.85630 5.90627 6.17018 6.21374 6.24792 Alpha virt. eigenvalues -- 6.41129 6.50703 6.56702 6.64057 6.69737 Alpha virt. eigenvalues -- 6.75742 6.81012 6.87617 6.90352 6.91844 Alpha virt. eigenvalues -- 7.09287 7.20916 7.23770 7.46621 7.61189 Alpha virt. eigenvalues -- 23.20457 23.66401 23.73777 23.83773 23.92054 Alpha virt. eigenvalues -- 44.44919 44.56653 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.744078 -0.259158 0.068516 0.004935 -0.004357 0.009857 2 C -0.259158 6.379294 -0.727488 -0.077306 -0.069501 -0.007993 3 C 0.068516 -0.727488 6.801215 0.362136 0.495620 -0.012087 4 H 0.004935 -0.077306 0.362136 0.363277 0.000165 0.005013 5 H -0.004357 -0.069501 0.495620 0.000165 0.474564 -0.002841 6 C 0.009857 -0.007993 -0.012087 0.005013 -0.002841 5.147295 7 O -0.004237 0.023605 -0.020299 -0.000667 0.000396 0.104419 8 H 0.095244 0.107591 -0.118342 -0.007384 0.001748 -0.001266 9 C -0.001196 -0.006448 0.019139 -0.010203 0.004170 -0.074126 10 H 0.001028 -0.004671 0.003054 -0.002016 0.000291 -0.027252 11 H -0.001532 0.014391 -0.043019 -0.004025 -0.003639 -0.069567 12 H 0.000048 -0.000477 0.003004 -0.001217 0.000147 -0.005512 13 C -0.022283 0.077094 -0.175952 0.006484 -0.016615 0.009308 14 H 0.010132 -0.077138 0.048480 0.000697 -0.001033 -0.005841 15 H 0.002223 -0.006466 -0.048267 -0.000164 -0.011635 0.000442 16 H -0.002074 -0.067017 -0.009401 0.001614 -0.000417 0.001463 17 H -0.001320 0.027317 -0.015211 -0.000515 -0.001868 0.383100 7 8 9 10 11 12 1 O -0.004237 0.095244 -0.001196 0.001028 -0.001532 0.000048 2 C 0.023605 0.107591 -0.006448 -0.004671 0.014391 -0.000477 3 C -0.020299 -0.118342 0.019139 0.003054 -0.043019 0.003004 4 H -0.000667 -0.007384 -0.010203 -0.002016 -0.004025 -0.001217 5 H 0.000396 0.001748 0.004170 0.000291 -0.003639 0.000147 6 C 0.104419 -0.001266 -0.074126 -0.027252 -0.069567 -0.005512 7 O 8.584103 -0.011021 -0.022299 -0.008500 0.005530 -0.002451 8 H -0.011021 0.572567 0.005991 -0.000509 0.000905 -0.000237 9 C -0.022299 0.005991 5.937561 0.409129 0.424909 0.342312 10 H -0.008500 -0.000509 0.409129 0.364085 0.000396 0.020188 11 H 0.005530 0.000905 0.424909 0.000396 0.434750 0.013884 12 H -0.002451 -0.000237 0.342312 0.020188 0.013884 0.296663 13 C 0.000392 -0.010754 0.000506 -0.000250 0.000558 -0.000067 14 H 0.001768 -0.010473 -0.000711 0.000081 -0.000450 0.000029 15 H -0.000481 -0.001262 0.000015 -0.000001 0.000134 -0.000004 16 H -0.000015 0.004894 0.000223 0.000006 -0.000036 -0.000005 17 H -0.035289 0.002380 -0.070912 -0.005614 -0.009560 0.001791 13 14 15 16 17 1 O -0.022283 0.010132 0.002223 -0.002074 -0.001320 2 C 0.077094 -0.077138 -0.006466 -0.067017 0.027317 3 C -0.175952 0.048480 -0.048267 -0.009401 -0.015211 4 H 0.006484 0.000697 -0.000164 0.001614 -0.000515 5 H -0.016615 -0.001033 -0.011635 -0.000417 -0.001868 6 C 0.009308 -0.005841 0.000442 0.001463 0.383100 7 O 0.000392 0.001768 -0.000481 -0.000015 -0.035289 8 H -0.010754 -0.010473 -0.001262 0.004894 0.002380 9 C 0.000506 -0.000711 0.000015 0.000223 -0.070912 10 H -0.000250 0.000081 -0.000001 0.000006 -0.005614 11 H 0.000558 -0.000450 0.000134 -0.000036 -0.009560 12 H -0.000067 0.000029 -0.000004 -0.000005 0.001791 13 C 5.970655 0.391531 0.419289 0.424117 -0.003769 14 H 0.391531 0.388289 0.002810 0.008551 0.001408 15 H 0.419289 0.002810 0.366684 0.020406 -0.000406 16 H 0.424117 0.008551 0.020406 0.348743 -0.000572 17 H -0.003769 0.001408 -0.000406 -0.000572 0.485555 Mulliken charges: 1 1 O -0.639903 2 C 0.674372 3 C -0.631098 4 H 0.359176 5 H 0.134805 6 C 0.545586 7 O -0.614953 8 H 0.369928 9 C -0.958061 10 H 0.250556 11 H 0.236372 12 H 0.331904 13 C -1.070243 14 H 0.241869 15 H 0.256682 16 H 0.269519 17 H 0.243487 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.269975 2 C 0.674372 3 C -0.137116 6 C 0.789073 7 O -0.614953 9 C -0.139229 13 C -0.302172 Electronic spatial extent (au): = 1060.4223 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6958 Y= -3.5943 Z= 0.9322 Tot= 4.0821 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5653 YY= -49.9302 ZZ= -42.9966 XY= 0.7683 XZ= 0.5700 YZ= -1.4645 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9321 YY= -5.4329 ZZ= 1.5008 XY= 0.7683 XZ= 0.5700 YZ= -1.4645 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.5431 YYY= -56.1498 ZZZ= 8.9913 XYY= 2.4469 XXY= -26.4680 XXZ= 9.1973 XZZ= -7.5777 YZZ= -11.1759 YYZ= -2.6821 XYZ= -0.1668 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -858.5550 YYYY= -316.0305 ZZZZ= -163.1474 XXXY= 28.6270 XXXZ= 14.4087 YYYX= 35.2590 YYYZ= -19.7244 ZZZX= 30.1280 ZZZY= -13.5931 XXYY= -231.8386 XXZZ= -178.8161 YYZZ= -78.6302 XXYZ= -3.1110 YYXZ= 8.9087 ZZXY= 9.8205 N-N= 3.018687643847D+02 E-N=-1.414223055893D+03 KE= 3.453107049204D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 85.443 6.988 91.248 7.441 1.794 79.077 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000032176 -0.000106998 0.000279240 2 6 0.000123482 -0.000052678 0.000084959 3 6 0.000158953 -0.000021314 -0.000010706 4 1 0.000106203 0.000020347 0.000088998 5 1 0.000264818 0.000029600 -0.000204937 6 6 -0.000272176 0.000424350 -0.000146219 7 8 -0.000271136 -0.000181897 -0.000369042 8 1 0.000116276 -0.000047526 0.000055719 9 6 -0.000251367 -0.000004468 0.000102726 10 1 -0.000455964 -0.000084210 0.000192663 11 1 0.000086001 0.000219272 -0.000043509 12 1 0.000050385 -0.000288977 0.000208826 13 6 0.000193034 -0.000124863 -0.000010807 14 1 0.000170483 -0.000356977 0.000000033 15 1 0.000302945 -0.000060772 -0.000257374 16 1 0.000119733 0.000053870 0.000038559 17 1 -0.000473847 0.000583240 -0.000009127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000583240 RMS 0.000211389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 40 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 2.89764 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.401385 1.511953 -0.306747 2 6 0 1.400382 0.152653 -0.357523 3 6 0 0.537330 -0.560321 -1.079818 4 1 0 -0.211274 -0.083397 -1.699045 5 1 0 0.579103 -1.638489 -1.063740 6 6 0 -1.584462 0.667558 0.667464 7 8 0 -1.413395 1.782383 0.232604 8 1 0 0.553656 1.855051 -0.617390 9 6 0 -2.555392 -0.309372 0.089213 10 1 0 -2.832897 -0.017823 -0.920759 11 1 0 -2.138214 -1.315086 0.104427 12 1 0 -3.446764 -0.312148 0.722075 13 6 0 2.477624 -0.418819 0.501582 14 1 0 2.349791 -0.071535 1.527835 15 1 0 2.458222 -1.504751 0.482113 16 1 0 3.452598 -0.070842 0.157911 17 1 0 -1.027696 0.332982 1.559798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360249 0.000000 3 C 2.374563 1.332254 0.000000 4 H 2.661636 2.110175 1.082269 0.000000 5 H 3.342824 2.093187 1.079097 1.856508 0.000000 6 C 3.252287 3.197658 3.010429 2.837242 3.604987 7 O 2.878718 3.304786 3.319042 2.942362 4.165684 8 H 0.965847 1.919019 2.459294 2.347909 3.522030 9 C 4.373796 4.007641 3.315801 2.956995 3.594567 10 H 4.543828 4.273985 3.417313 2.735495 3.780046 11 H 4.548624 3.858668 3.021695 2.912502 2.975402 12 H 5.281134 4.987625 4.379659 4.047536 4.599557 13 C 2.353629 1.491674 2.507108 3.490766 2.746308 14 H 2.602422 2.122784 3.213065 4.119703 3.508125 15 H 3.292371 2.137990 2.649793 3.728795 2.436931 16 H 2.632228 2.127725 3.204739 4.107604 3.493840 17 H 3.282438 3.099065 3.196071 3.385259 3.653964 6 7 8 9 10 6 C 0.000000 7 O 1.208803 0.000000 8 H 2.762705 2.144075 0.000000 9 C 1.493810 2.387500 3.853594 0.000000 10 H 2.133258 2.566315 3.881808 1.087223 0.000000 11 H 2.134134 3.183725 4.221013 1.088912 1.793455 12 H 2.104989 2.959939 4.742814 1.093191 1.778304 13 C 4.208120 4.478580 3.181861 5.051067 5.512303 14 H 4.094490 4.390468 3.397032 5.117325 5.732256 15 H 4.593100 5.084970 4.015538 5.169102 5.672296 16 H 5.116332 5.207486 3.565672 6.013115 6.377600 17 H 1.103717 2.002742 3.091523 2.215647 3.087876 11 12 13 14 15 11 H 0.000000 12 H 1.760590 0.000000 13 C 4.718791 5.929450 0.000000 14 H 4.869775 5.857235 1.090937 0.000000 15 H 4.615825 6.028992 1.086279 1.777470 0.000000 16 H 5.727843 6.926595 1.090767 1.758657 1.774820 17 H 2.463227 2.640051 3.737953 3.401775 4.085375 16 17 16 H 0.000000 17 H 4.711836 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0778853 1.3986537 1.2128798 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 301.5763235724 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.401385 1.511953 -0.306747 2 C 2 1.9255 1.100 1.400382 0.152653 -0.357523 3 C 3 1.9255 1.100 0.537330 -0.560321 -1.079818 4 H 4 1.4430 1.100 -0.211274 -0.083397 -1.699045 5 H 5 1.4430 1.100 0.579103 -1.638489 -1.063740 6 C 6 1.9255 1.100 -1.584462 0.667558 0.667464 7 O 7 1.7500 1.100 -1.413395 1.782383 0.232604 8 H 8 1.4430 1.100 0.553656 1.855051 -0.617390 9 C 9 1.9255 1.100 -2.555392 -0.309372 0.089213 10 H 10 1.4430 1.100 -2.832897 -0.017823 -0.920759 11 H 11 1.4430 1.100 -2.138214 -1.315086 0.104427 12 H 12 1.4430 1.100 -3.446764 -0.312148 0.722075 13 C 13 1.9255 1.100 2.477624 -0.418819 0.501582 14 H 14 1.4430 1.100 2.349791 -0.071535 1.527835 15 H 15 1.4430 1.100 2.458222 -1.504751 0.482113 16 H 16 1.4430 1.100 3.452598 -0.070842 0.157911 17 H 17 1.4430 1.100 -1.027696 0.332982 1.559798 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.26D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002292 0.000758 -0.000911 Rot= 0.999999 0.000780 0.000841 0.000128 Ang= 0.13 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5704923. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1378 1230. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 1080. Iteration 1 A^-1*A deviation from orthogonality is 1.29D-15 for 1110 756. Error on total polarization charges = 0.01179 SCF Done: E(RM062X) = -346.963665251 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.90147221D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 1.02D-01 6.66D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 4.96D-03 1.27D-02. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 1.33D-04 1.84D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 1.36D-06 2.05D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 9.19D-09 1.29D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 4.49D-11 5.80D-07. 36 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 1.87D-13 4.12D-08. 3 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 8.20D-16 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 327 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.65001 -19.63645 -10.64058 -10.60446 -10.54143 Alpha occ. eigenvalues -- -10.53364 -10.51864 -1.18808 -1.17957 -0.88056 Alpha occ. eigenvalues -- -0.85127 -0.79021 -0.67658 -0.67046 -0.57498 Alpha occ. eigenvalues -- -0.56519 -0.54571 -0.52466 -0.52346 -0.50765 Alpha occ. eigenvalues -- -0.46783 -0.46349 -0.45145 -0.44154 -0.43224 Alpha occ. eigenvalues -- -0.42227 -0.34349 -0.29400 Alpha virt. eigenvalues -- 0.00558 0.01488 0.02984 0.03387 0.03673 Alpha virt. eigenvalues -- 0.05716 0.06049 0.06239 0.07359 0.07882 Alpha virt. eigenvalues -- 0.08287 0.09536 0.10361 0.10570 0.12180 Alpha virt. eigenvalues -- 0.12287 0.13182 0.14426 0.14779 0.15231 Alpha virt. eigenvalues -- 0.16638 0.16808 0.18154 0.18464 0.19285 Alpha virt. eigenvalues -- 0.19356 0.20677 0.21290 0.21900 0.23176 Alpha virt. eigenvalues -- 0.24608 0.24954 0.25370 0.25739 0.26170 Alpha virt. eigenvalues -- 0.26363 0.26987 0.27425 0.28145 0.28620 Alpha virt. eigenvalues -- 0.28761 0.29676 0.30103 0.30220 0.30468 Alpha virt. eigenvalues -- 0.31125 0.31511 0.32075 0.32733 0.33150 Alpha virt. eigenvalues -- 0.33417 0.34323 0.35252 0.36100 0.36501 Alpha virt. eigenvalues -- 0.36875 0.37093 0.38401 0.38533 0.39194 Alpha virt. eigenvalues -- 0.39777 0.40288 0.40633 0.41006 0.41560 Alpha virt. eigenvalues -- 0.42287 0.43190 0.43538 0.44553 0.44804 Alpha virt. eigenvalues -- 0.45699 0.46287 0.47119 0.47628 0.48058 Alpha virt. eigenvalues -- 0.48616 0.49834 0.50070 0.50902 0.51599 Alpha virt. eigenvalues -- 0.51953 0.52726 0.53310 0.53977 0.55214 Alpha virt. eigenvalues -- 0.56466 0.57037 0.57722 0.58071 0.59338 Alpha virt. eigenvalues -- 0.59691 0.60921 0.61569 0.63006 0.64688 Alpha virt. eigenvalues -- 0.65231 0.65820 0.67855 0.68003 0.68672 Alpha virt. eigenvalues -- 0.69445 0.70393 0.70880 0.71823 0.72247 Alpha virt. eigenvalues -- 0.73102 0.73778 0.74408 0.74934 0.75880 Alpha virt. eigenvalues -- 0.76012 0.76751 0.77752 0.78376 0.79177 Alpha virt. eigenvalues -- 0.80140 0.80579 0.81356 0.82270 0.83848 Alpha virt. eigenvalues -- 0.85110 0.86107 0.87950 0.89200 0.91236 Alpha virt. eigenvalues -- 0.92475 0.94004 0.95023 0.97289 0.97698 Alpha virt. eigenvalues -- 0.98540 0.99946 1.02918 1.04122 1.04198 Alpha virt. eigenvalues -- 1.05670 1.06520 1.07654 1.10109 1.10294 Alpha virt. eigenvalues -- 1.11128 1.13694 1.15345 1.18394 1.19838 Alpha virt. eigenvalues -- 1.20273 1.21294 1.22167 1.22761 1.24326 Alpha virt. eigenvalues -- 1.25885 1.26636 1.27095 1.28721 1.29208 Alpha virt. eigenvalues -- 1.31020 1.31533 1.32734 1.34470 1.35916 Alpha virt. eigenvalues -- 1.36735 1.38605 1.39294 1.41609 1.42198 Alpha virt. eigenvalues -- 1.44013 1.46468 1.46922 1.47307 1.51369 Alpha virt. eigenvalues -- 1.53037 1.56259 1.58740 1.59011 1.60316 Alpha virt. eigenvalues -- 1.60965 1.62281 1.63423 1.64847 1.65848 Alpha virt. eigenvalues -- 1.66843 1.67509 1.68181 1.70118 1.71347 Alpha virt. eigenvalues -- 1.72218 1.78442 1.83251 1.86021 1.88161 Alpha virt. eigenvalues -- 1.88404 1.89932 1.91418 1.91953 1.94997 Alpha virt. eigenvalues -- 1.97498 2.00880 2.04849 2.07061 2.09182 Alpha virt. eigenvalues -- 2.10453 2.11130 2.12924 2.17908 2.21292 Alpha virt. eigenvalues -- 2.22004 2.24567 2.28403 2.30312 2.33023 Alpha virt. eigenvalues -- 2.35476 2.36204 2.43762 2.47990 2.49229 Alpha virt. eigenvalues -- 2.50970 2.59161 2.61105 2.64208 2.72817 Alpha virt. eigenvalues -- 2.75226 2.77641 2.79254 2.79929 2.80847 Alpha virt. eigenvalues -- 2.80937 2.82962 2.84104 2.85296 2.87681 Alpha virt. eigenvalues -- 2.89075 2.90174 2.90509 2.92272 2.93002 Alpha virt. eigenvalues -- 2.95447 2.96863 2.99545 3.00277 3.01145 Alpha virt. eigenvalues -- 3.02427 3.02811 3.04715 3.06580 3.07057 Alpha virt. eigenvalues -- 3.08743 3.09998 3.10865 3.12817 3.13802 Alpha virt. eigenvalues -- 3.15471 3.17210 3.20655 3.21989 3.23664 Alpha virt. eigenvalues -- 3.24691 3.25976 3.26268 3.27289 3.29614 Alpha virt. eigenvalues -- 3.31223 3.34109 3.34872 3.36764 3.38077 Alpha virt. eigenvalues -- 3.38360 3.40858 3.44962 3.45327 3.46626 Alpha virt. eigenvalues -- 3.47267 3.48804 3.49429 3.50704 3.51643 Alpha virt. eigenvalues -- 3.52378 3.53481 3.54295 3.55813 3.57189 Alpha virt. eigenvalues -- 3.58284 3.59890 3.61580 3.65608 3.66904 Alpha virt. eigenvalues -- 3.68368 3.69252 3.70311 3.73536 3.74536 Alpha virt. eigenvalues -- 3.76041 3.77976 3.78610 3.86056 3.87087 Alpha virt. eigenvalues -- 3.87950 3.91160 3.92221 3.93248 3.94930 Alpha virt. eigenvalues -- 3.96926 3.99586 4.00905 4.01596 4.03312 Alpha virt. eigenvalues -- 4.04261 4.06961 4.09176 4.10128 4.10875 Alpha virt. eigenvalues -- 4.11302 4.12145 4.13415 4.13890 4.15215 Alpha virt. eigenvalues -- 4.17291 4.19647 4.19814 4.22818 4.25194 Alpha virt. eigenvalues -- 4.27467 4.28008 4.30243 4.32126 4.33962 Alpha virt. eigenvalues -- 4.35314 4.36574 4.40153 4.43073 4.46263 Alpha virt. eigenvalues -- 4.46469 4.53071 4.54419 4.59775 4.61397 Alpha virt. eigenvalues -- 4.61502 4.67124 4.68171 4.69581 4.72516 Alpha virt. eigenvalues -- 4.73377 4.75661 4.76093 4.81104 4.84361 Alpha virt. eigenvalues -- 4.89051 4.93378 4.95997 4.97946 5.00121 Alpha virt. eigenvalues -- 5.01717 5.07697 5.09771 5.10885 5.12165 Alpha virt. eigenvalues -- 5.16852 5.20037 5.22791 5.23586 5.25612 Alpha virt. eigenvalues -- 5.27596 5.29601 5.31663 5.33913 5.35533 Alpha virt. eigenvalues -- 5.36782 5.39884 5.40003 5.43317 5.45753 Alpha virt. eigenvalues -- 5.49437 5.53365 5.58092 5.59895 5.62970 Alpha virt. eigenvalues -- 5.64504 5.66303 5.68986 5.71269 5.71818 Alpha virt. eigenvalues -- 5.85622 5.90755 6.16785 6.21523 6.24827 Alpha virt. eigenvalues -- 6.41102 6.50658 6.56640 6.63925 6.69547 Alpha virt. eigenvalues -- 6.75767 6.81149 6.87555 6.90262 6.91878 Alpha virt. eigenvalues -- 7.09308 7.20880 7.23759 7.46724 7.61386 Alpha virt. eigenvalues -- 23.20356 23.66265 23.73671 23.83646 23.92000 Alpha virt. eigenvalues -- 44.44807 44.56537 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.740627 -0.251397 0.064785 0.004721 -0.004496 0.009890 2 C -0.251397 6.352005 -0.708255 -0.077907 -0.067436 -0.006489 3 C 0.064785 -0.708255 6.772843 0.365776 0.494483 -0.011220 4 H 0.004721 -0.077907 0.365776 0.366481 -0.000685 0.004739 5 H -0.004496 -0.067436 0.494483 -0.000685 0.475133 -0.002659 6 C 0.009890 -0.006489 -0.011220 0.004739 -0.002659 5.148664 7 O -0.004061 0.023987 -0.020364 -0.000579 0.000461 0.104489 8 H 0.095023 0.106190 -0.116793 -0.007534 0.001812 -0.001298 9 C -0.001170 -0.007438 0.021339 -0.010020 0.003897 -0.074500 10 H 0.001014 -0.004592 0.003102 -0.001758 0.000216 -0.026567 11 H -0.001569 0.014617 -0.043623 -0.004137 -0.003439 -0.070075 12 H 0.000046 -0.000579 0.003058 -0.001167 0.000165 -0.005721 13 C -0.022515 0.074412 -0.173028 0.006183 -0.016415 0.008712 14 H 0.010365 -0.077253 0.048481 0.000700 -0.001056 -0.005479 15 H 0.002172 -0.006288 -0.048445 -0.000148 -0.011661 0.000395 16 H -0.002477 -0.066692 -0.009994 0.001527 -0.000424 0.001419 17 H -0.001122 0.026029 -0.014765 -0.000488 -0.001817 0.383763 7 8 9 10 11 12 1 O -0.004061 0.095023 -0.001170 0.001014 -0.001569 0.000046 2 C 0.023987 0.106190 -0.007438 -0.004592 0.014617 -0.000579 3 C -0.020364 -0.116793 0.021339 0.003102 -0.043623 0.003058 4 H -0.000579 -0.007534 -0.010020 -0.001758 -0.004137 -0.001167 5 H 0.000461 0.001812 0.003897 0.000216 -0.003439 0.000165 6 C 0.104489 -0.001298 -0.074500 -0.026567 -0.070075 -0.005721 7 O 8.581954 -0.011436 -0.021156 -0.009048 0.005840 -0.002662 8 H -0.011436 0.573211 0.005854 -0.000511 0.000970 -0.000240 9 C -0.021156 0.005854 5.939280 0.409338 0.423364 0.341956 10 H -0.009048 -0.000511 0.409338 0.363315 -0.000344 0.020480 11 H 0.005840 0.000970 0.423364 -0.000344 0.437234 0.013980 12 H -0.002662 -0.000240 0.341956 0.020480 0.013980 0.296314 13 C 0.000485 -0.010928 0.000263 -0.000235 0.000581 -0.000072 14 H 0.001646 -0.010438 -0.000637 0.000082 -0.000460 0.000028 15 H -0.000468 -0.001283 0.000008 -0.000004 0.000137 -0.000004 16 H -0.000032 0.004930 0.000216 0.000005 -0.000034 -0.000005 17 H -0.034893 0.002228 -0.072574 -0.005750 -0.009013 0.001754 13 14 15 16 17 1 O -0.022515 0.010365 0.002172 -0.002477 -0.001122 2 C 0.074412 -0.077253 -0.006288 -0.066692 0.026029 3 C -0.173028 0.048481 -0.048445 -0.009994 -0.014765 4 H 0.006183 0.000700 -0.000148 0.001527 -0.000488 5 H -0.016415 -0.001056 -0.011661 -0.000424 -0.001817 6 C 0.008712 -0.005479 0.000395 0.001419 0.383763 7 O 0.000485 0.001646 -0.000468 -0.000032 -0.034893 8 H -0.010928 -0.010438 -0.001283 0.004930 0.002228 9 C 0.000263 -0.000637 0.000008 0.000216 -0.072574 10 H -0.000235 0.000082 -0.000004 0.000005 -0.005750 11 H 0.000581 -0.000460 0.000137 -0.000034 -0.009013 12 H -0.000072 0.000028 -0.000004 -0.000005 0.001754 13 C 5.969897 0.391923 0.418996 0.424797 -0.003277 14 H 0.391923 0.388865 0.002690 0.008381 0.001374 15 H 0.418996 0.002690 0.366788 0.020072 -0.000378 16 H 0.424797 0.008381 0.020072 0.349886 -0.000548 17 H -0.003277 0.001374 -0.000378 -0.000548 0.484859 Mulliken charges: 1 1 O -0.639837 2 C 0.677085 3 C -0.627379 4 H 0.354297 5 H 0.133921 6 C 0.541937 7 O -0.614165 8 H 0.370244 9 C -0.958019 10 H 0.251257 11 H 0.235970 12 H 0.332670 13 C -1.069782 14 H 0.240789 15 H 0.257420 16 H 0.268973 17 H 0.244619 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.269593 2 C 0.677085 3 C -0.139161 6 C 0.786556 7 O -0.614165 9 C -0.138122 13 C -0.302600 APT charges: 1 1 O -0.764295 2 C 0.636818 3 C -0.815358 4 H 0.402077 5 H 0.423686 6 C 0.476465 7 O -0.524276 8 H 0.576719 9 C -1.766889 10 H 0.424851 11 H 0.185296 12 H 0.862609 13 C -1.957587 14 H 0.354321 15 H 0.415680 16 H 0.717943 17 H 0.351939 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.187576 2 C 0.636818 3 C 0.010405 6 C 0.828405 7 O -0.524276 9 C -0.294133 13 C -0.469643 Electronic spatial extent (au): = 1064.5499 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6987 Y= -3.5822 Z= 0.9547 Tot= 4.0779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5165 YY= -49.9212 ZZ= -42.9832 XY= 0.7771 XZ= 0.4728 YZ= -1.3953 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9572 YY= -5.4476 ZZ= 1.4904 XY= 0.7771 XZ= 0.4728 YZ= -1.3953 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.5287 YYY= -56.1999 ZZZ= 9.1706 XYY= 2.5852 XXY= -26.5471 XXZ= 9.3277 XZZ= -7.5626 YZZ= -11.1612 YYZ= -2.5638 XYZ= -0.3254 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -863.8157 YYYY= -316.8303 ZZZZ= -162.4224 XXXY= 29.8715 XXXZ= 13.9474 YYYX= 36.4212 YYYZ= -19.2974 ZZZX= 29.7624 ZZZY= -13.3813 XXYY= -232.8752 XXZZ= -179.5064 YYZZ= -78.4930 XXYZ= -3.0282 YYXZ= 8.4351 ZZXY= 10.1705 N-N= 3.015763235724D+02 E-N=-1.413637964012D+03 KE= 3.453096530115D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 85.304 7.024 91.186 7.484 1.728 79.197 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000160926 -0.000151740 0.000321261 2 6 0.000104043 -0.000046249 0.000079381 3 6 0.000136317 -0.000018714 -0.000003102 4 1 0.000090882 0.000016774 0.000093134 5 1 0.000230285 0.000028610 -0.000174412 6 6 -0.000229759 0.000446181 -0.000182933 7 8 -0.000239930 -0.000246699 -0.000361673 8 1 -0.000059320 -0.000004055 0.000090248 9 6 -0.000232590 0.000008858 0.000085494 10 1 -0.000423114 -0.000098100 0.000191828 11 1 0.000075249 0.000203467 -0.000041384 12 1 0.000071496 -0.000248274 0.000197746 13 6 0.000179746 -0.000113670 -0.000012414 14 1 0.000161713 -0.000335043 -0.000010410 15 1 0.000281418 -0.000047061 -0.000246138 16 1 0.000105575 0.000050504 0.000033124 17 1 -0.000412939 0.000555211 -0.000059752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555211 RMS 0.000203048 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 40 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 2.99754 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.402196 1.509573 -0.295912 2 6 0 1.404335 0.150597 -0.354277 3 6 0 0.542493 -0.560616 -1.079750 4 1 0 -0.208202 -0.082431 -1.695454 5 1 0 0.588006 -1.638683 -1.070367 6 6 0 -1.594696 0.676129 0.661463 7 8 0 -1.421034 1.784952 0.212862 8 1 0 0.555780 1.852817 -0.610525 9 6 0 -2.562162 -0.308799 0.091709 10 1 0 -2.850488 -0.020560 -0.916063 11 1 0 -2.134243 -1.310135 0.103537 12 1 0 -3.447596 -0.321689 0.732490 13 6 0 2.484314 -0.422893 0.500110 14 1 0 2.355836 -0.084050 1.529057 15 1 0 2.469307 -1.508675 0.472462 16 1 0 3.457664 -0.068423 0.158537 17 1 0 -1.041511 0.352886 1.560121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360231 0.000000 3 C 2.374694 1.332256 0.000000 4 H 2.662062 2.110293 1.082264 0.000000 5 H 3.342783 2.093012 1.079068 1.856502 0.000000 6 C 3.254621 3.209688 3.021413 2.837752 3.622399 7 O 2.881894 3.312926 3.320840 2.932534 4.171834 8 H 0.966031 1.919183 2.458659 2.346471 3.521798 9 C 4.378683 4.017842 3.327854 2.964173 3.611450 10 H 4.561931 4.295162 3.439589 2.755531 3.803337 11 H 4.540563 3.855499 3.021071 2.907449 2.982723 12 H 5.285037 4.994532 4.388863 4.055346 4.612034 13 C 2.353520 1.491717 2.507108 3.490853 2.746002 14 H 2.603763 2.123054 3.212663 4.119680 3.507009 15 H 3.292256 2.137953 2.649678 3.728684 2.436497 16 H 2.630883 2.127699 3.205281 4.108047 3.494403 17 H 3.279403 3.112556 3.211304 3.388609 3.679829 6 7 8 9 10 6 C 0.000000 7 O 1.208673 0.000000 8 H 2.761720 2.142514 0.000000 9 C 1.493551 2.387603 3.858404 0.000000 10 H 2.133302 2.564700 3.899430 1.087114 0.000000 11 H 2.132519 3.178079 4.213120 1.089003 1.793208 12 H 2.105689 2.968990 4.749651 1.093051 1.779029 13 C 4.227553 4.495424 3.183019 5.064260 5.534214 14 H 4.115494 4.414781 3.401392 5.128664 5.752256 15 H 4.617923 5.103933 4.016724 5.186556 5.695850 16 H 5.131630 5.219161 3.564203 6.024994 6.399205 17 H 1.103669 2.002488 3.084288 2.215049 3.089231 11 12 13 14 15 11 H 0.000000 12 H 1.759973 0.000000 13 C 4.719697 5.937323 0.000000 14 H 4.867875 5.862663 1.090896 0.000000 15 H 4.622575 6.040389 1.086238 1.777308 0.000000 16 H 5.728376 6.933699 1.090747 1.758577 1.774746 17 H 2.466037 2.632351 3.762565 3.425470 4.119982 16 17 16 H 0.000000 17 H 4.731227 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0863877 1.3915803 1.2068333 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 301.3322482862 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.402196 1.509573 -0.295912 2 C 2 1.9255 1.100 1.404335 0.150597 -0.354277 3 C 3 1.9255 1.100 0.542493 -0.560616 -1.079750 4 H 4 1.4430 1.100 -0.208202 -0.082431 -1.695454 5 H 5 1.4430 1.100 0.588006 -1.638683 -1.070367 6 C 6 1.9255 1.100 -1.594696 0.676129 0.661463 7 O 7 1.7500 1.100 -1.421034 1.784952 0.212862 8 H 8 1.4430 1.100 0.555780 1.852817 -0.610525 9 C 9 1.9255 1.100 -2.562162 -0.308799 0.091709 10 H 10 1.4430 1.100 -2.850488 -0.020560 -0.916063 11 H 11 1.4430 1.100 -2.134243 -1.310135 0.103537 12 H 12 1.4430 1.100 -3.447596 -0.321689 0.732490 13 C 13 1.9255 1.100 2.484314 -0.422893 0.500110 14 H 14 1.4430 1.100 2.355836 -0.084050 1.529057 15 H 15 1.4430 1.100 2.469307 -1.508675 0.472462 16 H 16 1.4430 1.100 3.457664 -0.068423 0.158537 17 H 17 1.4430 1.100 -1.041511 0.352886 1.560121 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.27D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002087 0.000598 -0.001257 Rot= 0.999999 0.000862 0.000887 0.000133 Ang= 0.14 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5713200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1376. Iteration 1 A*A^-1 deviation from orthogonality is 1.53D-15 for 1259 647. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1376. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 848 492. Error on total polarization charges = 0.01179 SCF Done: E(RM062X) = -346.963796269 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.88421852D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64999 -19.63669 -10.64067 -10.60440 -10.54147 Alpha occ. eigenvalues -- -10.53359 -10.51850 -1.18820 -1.17964 -0.88046 Alpha occ. eigenvalues -- -0.85145 -0.79013 -0.67655 -0.67053 -0.57504 Alpha occ. eigenvalues -- -0.56519 -0.54567 -0.52455 -0.52363 -0.50777 Alpha occ. eigenvalues -- -0.46780 -0.46351 -0.45128 -0.44169 -0.43228 Alpha occ. eigenvalues -- -0.42250 -0.34365 -0.29387 Alpha virt. eigenvalues -- 0.00551 0.01483 0.02988 0.03392 0.03674 Alpha virt. eigenvalues -- 0.05727 0.06039 0.06235 0.07372 0.07870 Alpha virt. eigenvalues -- 0.08294 0.09523 0.10360 0.10566 0.12164 Alpha virt. eigenvalues -- 0.12278 0.13195 0.14416 0.14775 0.15279 Alpha virt. eigenvalues -- 0.16615 0.16802 0.18164 0.18439 0.19273 Alpha virt. eigenvalues -- 0.19347 0.20642 0.21276 0.21911 0.23110 Alpha virt. eigenvalues -- 0.24576 0.24940 0.25354 0.25731 0.26173 Alpha virt. eigenvalues -- 0.26380 0.27010 0.27417 0.28162 0.28589 Alpha virt. eigenvalues -- 0.28726 0.29656 0.30074 0.30211 0.30459 Alpha virt. eigenvalues -- 0.31114 0.31511 0.32075 0.32683 0.33156 Alpha virt. eigenvalues -- 0.33428 0.34315 0.35256 0.36080 0.36447 Alpha virt. eigenvalues -- 0.36854 0.37052 0.38458 0.38507 0.39168 Alpha virt. eigenvalues -- 0.39790 0.40206 0.40579 0.40988 0.41573 Alpha virt. eigenvalues -- 0.42205 0.43190 0.43497 0.44554 0.44835 Alpha virt. eigenvalues -- 0.45711 0.46223 0.47056 0.47559 0.47987 Alpha virt. eigenvalues -- 0.48580 0.49805 0.50060 0.50865 0.51520 Alpha virt. eigenvalues -- 0.51949 0.52662 0.53380 0.53960 0.55238 Alpha virt. eigenvalues -- 0.56350 0.57047 0.57685 0.58020 0.59368 Alpha virt. eigenvalues -- 0.59644 0.60971 0.61622 0.62966 0.64598 Alpha virt. eigenvalues -- 0.65236 0.65824 0.67783 0.67919 0.68663 Alpha virt. eigenvalues -- 0.69499 0.70338 0.70843 0.71844 0.72235 Alpha virt. eigenvalues -- 0.73100 0.73768 0.74397 0.74951 0.75786 Alpha virt. eigenvalues -- 0.75972 0.76690 0.77778 0.78375 0.79133 Alpha virt. eigenvalues -- 0.80026 0.80634 0.81396 0.82148 0.83793 Alpha virt. eigenvalues -- 0.85062 0.86039 0.87884 0.89216 0.91270 Alpha virt. eigenvalues -- 0.92427 0.94024 0.94838 0.97287 0.97767 Alpha virt. eigenvalues -- 0.98585 0.99966 1.02761 1.04102 1.04255 Alpha virt. eigenvalues -- 1.05769 1.06549 1.07611 1.10030 1.10389 Alpha virt. eigenvalues -- 1.11125 1.13692 1.15252 1.18394 1.19689 Alpha virt. eigenvalues -- 1.20203 1.21123 1.22307 1.22688 1.24226 Alpha virt. eigenvalues -- 1.25770 1.26642 1.27089 1.28670 1.29122 Alpha virt. eigenvalues -- 1.30847 1.31344 1.32844 1.34449 1.35741 Alpha virt. eigenvalues -- 1.36867 1.38508 1.39281 1.41592 1.42192 Alpha virt. eigenvalues -- 1.43963 1.46359 1.46760 1.47385 1.51258 Alpha virt. eigenvalues -- 1.52999 1.56281 1.58737 1.59225 1.60378 Alpha virt. eigenvalues -- 1.60945 1.62397 1.63376 1.64837 1.65720 Alpha virt. eigenvalues -- 1.66863 1.67429 1.68134 1.70077 1.71278 Alpha virt. eigenvalues -- 1.72282 1.78417 1.83280 1.86021 1.87999 Alpha virt. eigenvalues -- 1.88347 1.89910 1.91338 1.91883 1.94911 Alpha virt. eigenvalues -- 1.97457 2.00868 2.04867 2.07084 2.09150 Alpha virt. eigenvalues -- 2.10535 2.11138 2.12954 2.17873 2.21110 Alpha virt. eigenvalues -- 2.21992 2.24477 2.28375 2.30072 2.32816 Alpha virt. eigenvalues -- 2.35493 2.36236 2.43703 2.48239 2.49259 Alpha virt. eigenvalues -- 2.51044 2.59187 2.61124 2.64198 2.72731 Alpha virt. eigenvalues -- 2.75143 2.77547 2.79104 2.79969 2.80733 Alpha virt. eigenvalues -- 2.80868 2.82859 2.84263 2.85340 2.87654 Alpha virt. eigenvalues -- 2.89023 2.90137 2.90483 2.92266 2.92957 Alpha virt. eigenvalues -- 2.95482 2.96837 2.99637 3.00229 3.01111 Alpha virt. eigenvalues -- 3.02390 3.02622 3.04773 3.06545 3.07060 Alpha virt. eigenvalues -- 3.08579 3.09752 3.10964 3.12768 3.13819 Alpha virt. eigenvalues -- 3.15480 3.17067 3.20575 3.22037 3.23610 Alpha virt. eigenvalues -- 3.24730 3.25838 3.26418 3.27365 3.29430 Alpha virt. eigenvalues -- 3.31278 3.34051 3.34634 3.36721 3.38040 Alpha virt. eigenvalues -- 3.38277 3.40735 3.44890 3.45373 3.46568 Alpha virt. eigenvalues -- 3.47260 3.48700 3.49351 3.50682 3.51579 Alpha virt. eigenvalues -- 3.52320 3.53358 3.54235 3.55724 3.57154 Alpha virt. eigenvalues -- 3.58165 3.59870 3.61595 3.65548 3.66813 Alpha virt. eigenvalues -- 3.68288 3.69226 3.70153 3.73552 3.74615 Alpha virt. eigenvalues -- 3.75864 3.78006 3.78570 3.86084 3.87112 Alpha virt. eigenvalues -- 3.87987 3.91104 3.92262 3.93267 3.94894 Alpha virt. eigenvalues -- 3.96966 3.99543 4.00911 4.01570 4.03087 Alpha virt. eigenvalues -- 4.04178 4.06872 4.09144 4.10011 4.10792 Alpha virt. eigenvalues -- 4.11293 4.12138 4.13427 4.13805 4.15197 Alpha virt. eigenvalues -- 4.17229 4.19597 4.19689 4.22762 4.25151 Alpha virt. eigenvalues -- 4.27412 4.27833 4.30105 4.32194 4.33999 Alpha virt. eigenvalues -- 4.35354 4.36560 4.40100 4.43098 4.46108 Alpha virt. eigenvalues -- 4.46488 4.53063 4.54407 4.59820 4.61411 Alpha virt. eigenvalues -- 4.61513 4.67081 4.68002 4.69562 4.72521 Alpha virt. eigenvalues -- 4.73199 4.75633 4.76111 4.81131 4.84331 Alpha virt. eigenvalues -- 4.89072 4.93243 4.95989 4.98005 5.00167 Alpha virt. eigenvalues -- 5.01853 5.07812 5.09712 5.10714 5.12149 Alpha virt. eigenvalues -- 5.16857 5.20047 5.22922 5.23595 5.25553 Alpha virt. eigenvalues -- 5.27582 5.29529 5.31611 5.34055 5.35501 Alpha virt. eigenvalues -- 5.36761 5.39802 5.40010 5.43418 5.45747 Alpha virt. eigenvalues -- 5.49471 5.53532 5.58047 5.59815 5.62862 Alpha virt. eigenvalues -- 5.64466 5.66489 5.68966 5.71267 5.71837 Alpha virt. eigenvalues -- 5.85656 5.90841 6.16608 6.21693 6.24857 Alpha virt. eigenvalues -- 6.41111 6.50457 6.56647 6.63859 6.69420 Alpha virt. eigenvalues -- 6.75834 6.81202 6.87481 6.90178 6.91928 Alpha virt. eigenvalues -- 7.09338 7.20878 7.23748 7.46753 7.61493 Alpha virt. eigenvalues -- 23.20266 23.66188 23.73588 23.83585 23.91970 Alpha virt. eigenvalues -- 44.44742 44.56402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.738257 -0.244519 0.061715 0.004463 -0.004620 0.009874 2 C -0.244519 6.328207 -0.691898 -0.078151 -0.065513 -0.005102 3 C 0.061715 -0.691898 6.749287 0.368486 0.493550 -0.010146 4 H 0.004463 -0.078151 0.368486 0.369177 -0.001384 0.004535 5 H -0.004620 -0.065513 0.493550 -0.001384 0.475523 -0.002513 6 C 0.009874 -0.005102 -0.010146 0.004535 -0.002513 5.150975 7 O -0.003913 0.024379 -0.020374 -0.000388 0.000518 0.103736 8 H 0.094339 0.105125 -0.115939 -0.007612 0.001878 -0.001233 9 C -0.001193 -0.008207 0.022879 -0.009865 0.003614 -0.075278 10 H 0.001002 -0.004513 0.003163 -0.001509 0.000143 -0.025883 11 H -0.001600 0.014773 -0.044049 -0.004219 -0.003228 -0.070530 12 H 0.000043 -0.000664 0.003086 -0.001115 0.000177 -0.005937 13 C -0.022593 0.071738 -0.170402 0.005951 -0.016197 0.008156 14 H 0.010600 -0.077296 0.048465 0.000696 -0.001074 -0.005160 15 H 0.002148 -0.006160 -0.048629 -0.000134 -0.011678 0.000349 16 H -0.002907 -0.066287 -0.010608 0.001446 -0.000440 0.001384 17 H -0.000923 0.024909 -0.014670 -0.000458 -0.001777 0.384059 7 8 9 10 11 12 1 O -0.003913 0.094339 -0.001193 0.001002 -0.001600 0.000043 2 C 0.024379 0.105125 -0.008207 -0.004513 0.014773 -0.000664 3 C -0.020374 -0.115939 0.022879 0.003163 -0.044049 0.003086 4 H -0.000388 -0.007612 -0.009865 -0.001509 -0.004219 -0.001115 5 H 0.000518 0.001878 0.003614 0.000143 -0.003228 0.000177 6 C 0.103736 -0.001233 -0.075278 -0.025883 -0.070530 -0.005937 7 O 8.581351 -0.012219 -0.019925 -0.009660 0.006145 -0.002867 8 H -0.012219 0.574116 0.005783 -0.000510 0.001027 -0.000244 9 C -0.019925 0.005783 5.942231 0.409518 0.421793 0.341514 10 H -0.009660 -0.000510 0.409518 0.362538 -0.001049 0.020766 11 H 0.006145 0.001027 0.421793 -0.001049 0.439375 0.014124 12 H -0.002867 -0.000244 0.341514 0.020766 0.014124 0.295987 13 C 0.000593 -0.011108 0.000047 -0.000220 0.000595 -0.000076 14 H 0.001536 -0.010445 -0.000574 0.000082 -0.000466 0.000027 15 H -0.000457 -0.001298 0.000001 -0.000006 0.000138 -0.000004 16 H -0.000046 0.004993 0.000210 0.000005 -0.000031 -0.000005 17 H -0.034536 0.002134 -0.074334 -0.005885 -0.008436 0.001760 13 14 15 16 17 1 O -0.022593 0.010600 0.002148 -0.002907 -0.000923 2 C 0.071738 -0.077296 -0.006160 -0.066287 0.024909 3 C -0.170402 0.048465 -0.048629 -0.010608 -0.014670 4 H 0.005951 0.000696 -0.000134 0.001446 -0.000458 5 H -0.016197 -0.001074 -0.011678 -0.000440 -0.001777 6 C 0.008156 -0.005160 0.000349 0.001384 0.384059 7 O 0.000593 0.001536 -0.000457 -0.000046 -0.034536 8 H -0.011108 -0.010445 -0.001298 0.004993 0.002134 9 C 0.000047 -0.000574 0.000001 0.000210 -0.074334 10 H -0.000220 0.000082 -0.000006 0.000005 -0.005885 11 H 0.000595 -0.000466 0.000138 -0.000031 -0.008436 12 H -0.000076 0.000027 -0.000004 -0.000005 0.001760 13 C 5.969250 0.392364 0.418716 0.425387 -0.002796 14 H 0.392364 0.389340 0.002612 0.008196 0.001329 15 H 0.418716 0.002612 0.366857 0.019797 -0.000346 16 H 0.425387 0.008196 0.019797 0.350914 -0.000527 17 H -0.002796 0.001329 -0.000346 -0.000527 0.484597 Mulliken charges: 1 1 O -0.640174 2 C 0.679179 3 C -0.623917 4 H 0.350083 5 H 0.133021 6 C 0.538716 7 O -0.613873 8 H 0.371212 9 C -0.958213 10 H 0.252017 11 H 0.235639 12 H 0.333430 13 C -1.069405 14 H 0.239768 15 H 0.258096 16 H 0.268520 17 H 0.245901 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.268962 2 C 0.679179 3 C -0.140812 6 C 0.784617 7 O -0.613873 9 C -0.137128 13 C -0.303020 Electronic spatial extent (au): = 1068.2816 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7069 Y= -3.5695 Z= 0.9840 Tot= 4.0771 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4655 YY= -49.9084 ZZ= -42.9806 XY= 0.7743 XZ= 0.3752 YZ= -1.3080 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9860 YY= -5.4569 ZZ= 1.4710 XY= 0.7743 XZ= 0.3752 YZ= -1.3080 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.5378 YYY= -56.2276 ZZZ= 9.3849 XYY= 2.6841 XXY= -26.6081 XXZ= 9.4646 XZZ= -7.5553 YZZ= -11.1609 YYZ= -2.3941 XYZ= -0.4889 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -868.7674 YYYY= -317.5159 ZZZZ= -161.5967 XXXY= 31.0425 XXXZ= 13.3626 YYYX= 37.4829 YYYZ= -18.7361 ZZZX= 29.2810 ZZZY= -13.0981 XXYY= -233.8130 XXZZ= -180.1293 YYZZ= -78.3515 XXYZ= -2.9035 YYXZ= 7.9141 ZZXY= 10.4973 N-N= 3.013322482862D+02 E-N=-1.413149805524D+03 KE= 3.453097410930D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 85.182 7.055 91.102 7.514 1.667 79.310 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000005314 -0.000074683 0.000261089 2 6 0.000094245 -0.000043845 0.000082410 3 6 0.000120735 -0.000014721 0.000004096 4 1 0.000073993 0.000019124 0.000092847 5 1 0.000208465 0.000013775 -0.000155622 6 6 -0.000220139 0.000308256 -0.000179695 7 8 -0.000192334 -0.000088065 -0.000431905 8 1 0.000039938 -0.000056013 0.000201813 9 6 -0.000186278 0.000011081 0.000070205 10 1 -0.000411009 -0.000086101 0.000144487 11 1 0.000076627 0.000152431 -0.000025580 12 1 0.000035377 -0.000213971 0.000221084 13 6 0.000163665 -0.000103820 -0.000024041 14 1 0.000151682 -0.000308890 0.000008003 15 1 0.000265195 -0.000069958 -0.000234012 16 1 0.000108511 0.000053854 0.000018935 17 1 -0.000333984 0.000501546 -0.000054115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501546 RMS 0.000181029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 40 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09989 NET REACTION COORDINATE UP TO THIS POINT = 3.09743 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.402461 1.507234 -0.284660 2 6 0 1.407997 0.148583 -0.350821 3 6 0 0.547351 -0.560908 -1.079435 4 1 0 -0.205480 -0.081498 -1.691575 5 1 0 0.596588 -1.638871 -1.076688 6 6 0 -1.604092 0.684565 0.654426 7 8 0 -1.428130 1.787372 0.191826 8 1 0 0.556627 1.850452 -0.601010 9 6 0 -2.568720 -0.308228 0.094077 10 1 0 -2.868049 -0.023706 -0.911565 11 1 0 -2.130644 -1.305416 0.102974 12 1 0 -3.448002 -0.330266 0.743076 13 6 0 2.490914 -0.426941 0.498580 14 1 0 2.362012 -0.096530 1.530246 15 1 0 2.480323 -1.512578 0.462735 16 1 0 3.462559 -0.065948 0.158897 17 1 0 -1.053715 0.372685 1.558919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360273 0.000000 3 C 2.374888 1.332279 0.000000 4 H 2.662509 2.110418 1.082268 0.000000 5 H 3.342860 2.092906 1.079090 1.856558 0.000000 6 C 3.255461 3.220322 3.030872 2.836668 3.638420 7 O 2.884053 3.320197 3.321604 2.921428 4.177050 8 H 0.966080 1.919319 2.458381 2.345756 3.521824 9 C 4.382878 4.027516 3.339293 2.970666 3.627737 10 H 4.579742 4.316096 3.461463 2.775072 3.826190 11 H 4.532559 3.852534 3.020603 2.902522 2.990082 12 H 5.287687 5.000663 4.397453 4.062432 4.624143 13 C 2.353557 1.491784 2.507093 3.490939 2.745672 14 H 2.605126 2.123355 3.212332 4.119754 3.505944 15 H 3.292363 2.138039 2.649593 3.728617 2.436028 16 H 2.629763 2.127690 3.205759 4.108406 3.494932 17 H 3.273956 3.123676 3.224271 3.389910 3.703550 6 7 8 9 10 6 C 0.000000 7 O 1.208778 0.000000 8 H 2.757557 2.138183 0.000000 9 C 1.493364 2.387894 3.861455 0.000000 10 H 2.133439 2.563365 3.916289 1.087137 0.000000 11 H 2.131051 3.172815 4.204345 1.089207 1.793275 12 H 2.106595 2.977943 4.753856 1.093079 1.779932 13 C 4.246034 4.511783 3.183879 5.077165 5.556041 14 H 4.136080 4.439103 3.404763 5.139992 5.772459 15 H 4.641835 5.122408 4.017727 5.203768 5.719312 16 H 5.145850 5.230174 3.562933 6.036491 6.420613 17 H 1.103762 2.002615 3.072831 2.214643 3.090667 11 12 13 14 15 11 H 0.000000 12 H 1.759568 0.000000 13 C 4.720913 5.944733 0.000000 14 H 4.866464 5.867754 1.090926 0.000000 15 H 4.629618 6.051569 1.086280 1.777292 0.000000 16 H 5.729165 6.940244 1.090777 1.758618 1.774779 17 H 2.468921 2.625328 3.785250 3.447924 4.152741 16 17 16 H 0.000000 17 H 4.748600 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0957309 1.3851058 1.2012164 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 301.1122515419 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.402461 1.507234 -0.284660 2 C 2 1.9255 1.100 1.407997 0.148583 -0.350821 3 C 3 1.9255 1.100 0.547351 -0.560908 -1.079435 4 H 4 1.4430 1.100 -0.205480 -0.081498 -1.691575 5 H 5 1.4430 1.100 0.596588 -1.638871 -1.076688 6 C 6 1.9255 1.100 -1.604092 0.684565 0.654426 7 O 7 1.7500 1.100 -1.428130 1.787372 0.191826 8 H 8 1.4430 1.100 0.556627 1.850452 -0.601010 9 C 9 1.9255 1.100 -2.568720 -0.308228 0.094077 10 H 10 1.4430 1.100 -2.868049 -0.023706 -0.911565 11 H 11 1.4430 1.100 -2.130644 -1.305416 0.102974 12 H 12 1.4430 1.100 -3.448002 -0.330266 0.743076 13 C 13 1.9255 1.100 2.490914 -0.426941 0.498580 14 H 14 1.4430 1.100 2.362012 -0.096530 1.530246 15 H 15 1.4430 1.100 2.480323 -1.512578 0.462735 16 H 16 1.4430 1.100 3.462559 -0.065948 0.158897 17 H 17 1.4430 1.100 -1.053715 0.372685 1.558919 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.28D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002035 0.000571 -0.001508 Rot= 0.999999 0.000922 0.000929 0.000133 Ang= 0.15 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5738067. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1382. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1356 1233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1382. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1370 1232. Error on total polarization charges = 0.01178 SCF Done: E(RM062X) = -346.963920376 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.89883480D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64991 -19.63699 -10.64087 -10.60435 -10.54160 Alpha occ. eigenvalues -- -10.53357 -10.51840 -1.18830 -1.17963 -0.88036 Alpha occ. eigenvalues -- -0.85164 -0.79004 -0.67654 -0.67060 -0.57514 Alpha occ. eigenvalues -- -0.56516 -0.54563 -0.52444 -0.52377 -0.50785 Alpha occ. eigenvalues -- -0.46780 -0.46352 -0.45114 -0.44181 -0.43230 Alpha occ. eigenvalues -- -0.42262 -0.34388 -0.29376 Alpha virt. eigenvalues -- 0.00535 0.01478 0.02993 0.03397 0.03675 Alpha virt. eigenvalues -- 0.05737 0.06028 0.06231 0.07387 0.07860 Alpha virt. eigenvalues -- 0.08301 0.09510 0.10360 0.10564 0.12145 Alpha virt. eigenvalues -- 0.12273 0.13213 0.14405 0.14773 0.15322 Alpha virt. eigenvalues -- 0.16592 0.16794 0.18169 0.18423 0.19261 Alpha virt. eigenvalues -- 0.19338 0.20605 0.21263 0.21925 0.23049 Alpha virt. eigenvalues -- 0.24546 0.24925 0.25336 0.25726 0.26176 Alpha virt. eigenvalues -- 0.26399 0.27029 0.27415 0.28187 0.28554 Alpha virt. eigenvalues -- 0.28691 0.29638 0.30043 0.30204 0.30454 Alpha virt. eigenvalues -- 0.31101 0.31514 0.32073 0.32629 0.33162 Alpha virt. eigenvalues -- 0.33445 0.34304 0.35263 0.36058 0.36397 Alpha virt. eigenvalues -- 0.36832 0.37009 0.38471 0.38516 0.39149 Alpha virt. eigenvalues -- 0.39810 0.40120 0.40533 0.40973 0.41590 Alpha virt. eigenvalues -- 0.42129 0.43187 0.43463 0.44555 0.44859 Alpha virt. eigenvalues -- 0.45721 0.46172 0.47008 0.47491 0.47924 Alpha virt. eigenvalues -- 0.48540 0.49778 0.50052 0.50830 0.51436 Alpha virt. eigenvalues -- 0.51957 0.52597 0.53441 0.53959 0.55263 Alpha virt. eigenvalues -- 0.56238 0.57055 0.57652 0.57967 0.59408 Alpha virt. eigenvalues -- 0.59611 0.61011 0.61685 0.62921 0.64518 Alpha virt. eigenvalues -- 0.65217 0.65844 0.67726 0.67833 0.68659 Alpha virt. eigenvalues -- 0.69552 0.70276 0.70829 0.71856 0.72220 Alpha virt. eigenvalues -- 0.73098 0.73767 0.74397 0.74940 0.75704 Alpha virt. eigenvalues -- 0.75932 0.76637 0.77807 0.78378 0.79087 Alpha virt. eigenvalues -- 0.79922 0.80677 0.81442 0.82054 0.83750 Alpha virt. eigenvalues -- 0.85017 0.85978 0.87804 0.89213 0.91300 Alpha virt. eigenvalues -- 0.92371 0.94045 0.94664 0.97299 0.97825 Alpha virt. eigenvalues -- 0.98636 0.99983 1.02615 1.04032 1.04371 Alpha virt. eigenvalues -- 1.05878 1.06568 1.07581 1.09945 1.10484 Alpha virt. eigenvalues -- 1.11123 1.13684 1.15154 1.18404 1.19519 Alpha virt. eigenvalues -- 1.20108 1.20963 1.22387 1.22676 1.24118 Alpha virt. eigenvalues -- 1.25679 1.26658 1.27085 1.28607 1.29035 Alpha virt. eigenvalues -- 1.30679 1.31174 1.32950 1.34429 1.35580 Alpha virt. eigenvalues -- 1.36999 1.38406 1.39273 1.41575 1.42171 Alpha virt. eigenvalues -- 1.43916 1.46222 1.46648 1.47474 1.51127 Alpha virt. eigenvalues -- 1.52974 1.56291 1.58733 1.59409 1.60420 Alpha virt. eigenvalues -- 1.60920 1.62508 1.63326 1.64840 1.65609 Alpha virt. eigenvalues -- 1.66858 1.67352 1.68083 1.70027 1.71216 Alpha virt. eigenvalues -- 1.72344 1.78400 1.83295 1.86022 1.87835 Alpha virt. eigenvalues -- 1.88292 1.89883 1.91259 1.91824 1.94846 Alpha virt. eigenvalues -- 1.97449 2.00850 2.04883 2.07108 2.09124 Alpha virt. eigenvalues -- 2.10628 2.11150 2.13014 2.17829 2.20913 Alpha virt. eigenvalues -- 2.21987 2.24403 2.28354 2.29851 2.32608 Alpha virt. eigenvalues -- 2.35499 2.36298 2.43660 2.48425 2.49320 Alpha virt. eigenvalues -- 2.51124 2.59215 2.61140 2.64195 2.72648 Alpha virt. eigenvalues -- 2.75055 2.77447 2.78876 2.80006 2.80572 Alpha virt. eigenvalues -- 2.80894 2.82773 2.84384 2.85414 2.87625 Alpha virt. eigenvalues -- 2.88969 2.90110 2.90444 2.92258 2.92915 Alpha virt. eigenvalues -- 2.95532 2.96806 2.99717 3.00190 3.01090 Alpha virt. eigenvalues -- 3.02194 3.02578 3.04814 3.06485 3.07048 Alpha virt. eigenvalues -- 3.08426 3.09550 3.11040 3.12720 3.13831 Alpha virt. eigenvalues -- 3.15499 3.16917 3.20504 3.22100 3.23555 Alpha virt. eigenvalues -- 3.24787 3.25687 3.26557 3.27445 3.29262 Alpha virt. eigenvalues -- 3.31347 3.33991 3.34405 3.36681 3.38000 Alpha virt. eigenvalues -- 3.38215 3.40601 3.44798 3.45414 3.46481 Alpha virt. eigenvalues -- 3.47267 3.48601 3.49257 3.50652 3.51527 Alpha virt. eigenvalues -- 3.52276 3.53244 3.54181 3.55632 3.57112 Alpha virt. eigenvalues -- 3.58071 3.59836 3.61671 3.65480 3.66685 Alpha virt. eigenvalues -- 3.68226 3.69197 3.69988 3.73521 3.74698 Alpha virt. eigenvalues -- 3.75713 3.78040 3.78505 3.86091 3.87135 Alpha virt. eigenvalues -- 3.88038 3.91040 3.92290 3.93256 3.94848 Alpha virt. eigenvalues -- 3.97023 3.99495 4.00914 4.01541 4.02844 Alpha virt. eigenvalues -- 4.04119 4.06791 4.09102 4.09928 4.10705 Alpha virt. eigenvalues -- 4.11287 4.12120 4.13422 4.13728 4.15165 Alpha virt. eigenvalues -- 4.17166 4.19531 4.19588 4.22701 4.25105 Alpha virt. eigenvalues -- 4.27344 4.27637 4.29974 4.32212 4.34045 Alpha virt. eigenvalues -- 4.35375 4.36550 4.40036 4.43117 4.45928 Alpha virt. eigenvalues -- 4.46487 4.53036 4.54386 4.59847 4.61310 Alpha virt. eigenvalues -- 4.61616 4.67032 4.67813 4.69538 4.72473 Alpha virt. eigenvalues -- 4.73023 4.75588 4.76129 4.81138 4.84304 Alpha virt. eigenvalues -- 4.89084 4.93099 4.95975 4.98052 5.00179 Alpha virt. eigenvalues -- 5.01956 5.07896 5.09619 5.10539 5.12145 Alpha virt. eigenvalues -- 5.16823 5.20042 5.23041 5.23585 5.25487 Alpha virt. eigenvalues -- 5.27555 5.29451 5.31559 5.34153 5.35446 Alpha virt. eigenvalues -- 5.36723 5.39688 5.39996 5.43503 5.45725 Alpha virt. eigenvalues -- 5.49471 5.53673 5.57981 5.59721 5.62775 Alpha virt. eigenvalues -- 5.64422 5.66632 5.68944 5.71225 5.71846 Alpha virt. eigenvalues -- 5.85637 5.90896 6.16479 6.21783 6.24889 Alpha virt. eigenvalues -- 6.41058 6.50252 6.56724 6.63814 6.69332 Alpha virt. eigenvalues -- 6.75829 6.81240 6.87426 6.90095 6.91976 Alpha virt. eigenvalues -- 7.09341 7.20875 7.23729 7.46777 7.61625 Alpha virt. eigenvalues -- 23.20160 23.66014 23.73479 23.83442 23.91908 Alpha virt. eigenvalues -- 44.44690 44.56294 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.736244 -0.238224 0.059135 0.004152 -0.004727 0.009804 2 C -0.238224 6.306663 -0.677212 -0.078004 -0.063779 -0.003781 3 C 0.059135 -0.677212 6.728524 0.370366 0.492860 -0.008875 4 H 0.004152 -0.078004 0.370366 0.371512 -0.001953 0.004364 5 H -0.004727 -0.063779 0.492860 -0.001953 0.475802 -0.002392 6 C 0.009804 -0.003781 -0.008875 0.004364 -0.002392 5.153416 7 O -0.003752 0.024747 -0.020320 -0.000090 0.000565 0.102378 8 H 0.093326 0.104270 -0.115662 -0.007627 0.001938 -0.001078 9 C -0.001256 -0.008721 0.023785 -0.009734 0.003322 -0.075886 10 H 0.000991 -0.004420 0.003216 -0.001277 0.000077 -0.025268 11 H -0.001624 0.014832 -0.044244 -0.004264 -0.003017 -0.070838 12 H 0.000040 -0.000738 0.003090 -0.001062 0.000187 -0.006222 13 C -0.022480 0.069036 -0.167736 0.005774 -0.015952 0.007615 14 H 0.010833 -0.077280 0.048391 0.000683 -0.001084 -0.004864 15 H 0.002142 -0.006088 -0.048785 -0.000120 -0.011692 0.000304 16 H -0.003366 -0.065802 -0.011237 0.001370 -0.000463 0.001355 17 H -0.000711 0.023878 -0.014856 -0.000425 -0.001737 0.384102 7 8 9 10 11 12 1 O -0.003752 0.093326 -0.001256 0.000991 -0.001624 0.000040 2 C 0.024747 0.104270 -0.008721 -0.004420 0.014832 -0.000738 3 C -0.020320 -0.115662 0.023785 0.003216 -0.044244 0.003090 4 H -0.000090 -0.007627 -0.009734 -0.001277 -0.004264 -0.001062 5 H 0.000565 0.001938 0.003322 0.000077 -0.003017 0.000187 6 C 0.102378 -0.001078 -0.075886 -0.025268 -0.070838 -0.006222 7 O 8.582220 -0.013305 -0.018765 -0.010269 0.006416 -0.003057 8 H -0.013305 0.575604 0.005763 -0.000504 0.001077 -0.000249 9 C -0.018765 0.005763 5.944904 0.409720 0.420202 0.341134 10 H -0.010269 -0.000504 0.409720 0.361744 -0.001650 0.021055 11 H 0.006416 0.001077 0.420202 -0.001650 0.441074 0.014324 12 H -0.003057 -0.000249 0.341134 0.021055 0.014324 0.295694 13 C 0.000709 -0.011354 -0.000144 -0.000204 0.000598 -0.000079 14 H 0.001434 -0.010479 -0.000519 0.000081 -0.000467 0.000025 15 H -0.000448 -0.001308 -0.000007 -0.000009 0.000138 -0.000005 16 H -0.000058 0.005081 0.000203 0.000004 -0.000029 -0.000005 17 H -0.034191 0.002091 -0.075911 -0.006015 -0.007828 0.001779 13 14 15 16 17 1 O -0.022480 0.010833 0.002142 -0.003366 -0.000711 2 C 0.069036 -0.077280 -0.006088 -0.065802 0.023878 3 C -0.167736 0.048391 -0.048785 -0.011237 -0.014856 4 H 0.005774 0.000683 -0.000120 0.001370 -0.000425 5 H -0.015952 -0.001084 -0.011692 -0.000463 -0.001737 6 C 0.007615 -0.004864 0.000304 0.001355 0.384102 7 O 0.000709 0.001434 -0.000448 -0.000058 -0.034191 8 H -0.011354 -0.010479 -0.001308 0.005081 0.002091 9 C -0.000144 -0.000519 -0.000007 0.000203 -0.075911 10 H -0.000204 0.000081 -0.000009 0.000004 -0.006015 11 H 0.000598 -0.000467 0.000138 -0.000029 -0.007828 12 H -0.000079 0.000025 -0.000005 -0.000005 0.001779 13 C 5.968259 0.392921 0.418441 0.425881 -0.002330 14 H 0.392921 0.389665 0.002588 0.008029 0.001265 15 H 0.418441 0.002588 0.366900 0.019575 -0.000312 16 H 0.425881 0.008029 0.019575 0.351822 -0.000508 17 H -0.002330 0.001265 -0.000312 -0.000508 0.484509 Mulliken charges: 1 1 O -0.640525 2 C 0.680621 3 C -0.620438 4 H 0.346337 5 H 0.132047 6 C 0.535867 7 O -0.614214 8 H 0.372416 9 C -0.958088 10 H 0.252730 11 H 0.235299 12 H 0.334089 13 C -1.068955 14 H 0.238779 15 H 0.258686 16 H 0.268148 17 H 0.247201 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.268109 2 C 0.680621 3 C -0.142055 6 C 0.783069 7 O -0.614214 9 C -0.135970 13 C -0.303342 Electronic spatial extent (au): = 1071.7358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7176 Y= -3.5589 Z= 1.0179 Tot= 4.0807 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4130 YY= -49.8983 ZZ= -42.9871 XY= 0.7668 XZ= 0.2775 YZ= -1.2083 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0198 YY= -5.4655 ZZ= 1.4457 XY= 0.7668 XZ= 0.2775 YZ= -1.2083 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.5511 YYY= -56.2600 ZZZ= 9.6210 XYY= 2.7670 XXY= -26.6653 XXZ= 9.6012 XZZ= -7.5470 YZZ= -11.1781 YYZ= -2.1880 XYZ= -0.6530 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -873.4503 YYYY= -318.2026 ZZZZ= -160.6945 XXXY= 32.1978 XXXZ= 12.6601 YYYX= 38.5077 YYYZ= -18.0786 ZZZX= 28.6920 ZZZY= -12.7651 XXYY= -234.6964 XXZZ= -180.7011 YYZZ= -78.2230 XXYZ= -2.7546 YYXZ= 7.3503 ZZXY= 10.8156 N-N= 3.011122515419D+02 E-N=-1.412707814971D+03 KE= 3.453079620473D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 85.087 7.079 91.026 7.534 1.609 79.430 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000002106 -0.000097133 0.000266535 2 6 0.000082461 -0.000039125 0.000082868 3 6 0.000110625 -0.000018172 0.000009505 4 1 0.000068536 0.000012275 0.000097674 5 1 0.000192056 0.000033690 -0.000142976 6 6 -0.000175938 0.000407085 -0.000231529 7 8 -0.000192407 -0.000257347 -0.000362572 8 1 -0.000001343 -0.000052686 0.000241042 9 6 -0.000198745 0.000019652 0.000074096 10 1 -0.000371938 -0.000111623 0.000174789 11 1 0.000050177 0.000174833 -0.000025621 12 1 0.000090098 -0.000173671 0.000182462 13 6 0.000157581 -0.000103094 -0.000013640 14 1 0.000152572 -0.000299507 -0.000015935 15 1 0.000249184 -0.000035981 -0.000224380 16 1 0.000086238 0.000045594 0.000021052 17 1 -0.000301263 0.000495211 -0.000133370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495211 RMS 0.000181791 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 40 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 3.19737 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.402136 1.504818 -0.272798 2 6 0 1.411382 0.146576 -0.347129 3 6 0 0.552010 -0.561197 -1.078951 4 1 0 -0.203007 -0.080644 -1.687468 5 1 0 0.605039 -1.638975 -1.082881 6 6 0 -1.612783 0.692795 0.646507 7 8 0 -1.434868 1.789382 0.170024 8 1 0 0.556287 1.847923 -0.589471 9 6 0 -2.575160 -0.307568 0.096426 10 1 0 -2.885381 -0.027371 -0.907090 11 1 0 -2.127623 -1.300713 0.102742 12 1 0 -3.447949 -0.337643 0.753674 13 6 0 2.497414 -0.430924 0.497033 14 1 0 2.368363 -0.108921 1.531330 15 1 0 2.491219 -1.516297 0.453003 16 1 0 3.467244 -0.063465 0.159078 17 1 0 -1.064323 0.392225 1.555970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360305 0.000000 3 C 2.375082 1.332302 0.000000 4 H 2.662980 2.110543 1.082255 0.000000 5 H 3.342908 2.092777 1.079089 1.856572 0.000000 6 C 3.254879 3.229743 3.039084 2.834275 3.653309 7 O 2.885423 3.326770 3.321573 2.909425 4.181462 8 H 0.966159 1.919505 2.458347 2.345527 3.521973 9 C 4.386337 4.036769 3.350378 2.976723 3.643772 10 H 4.597035 4.336587 3.482838 2.794093 3.848532 11 H 4.524515 3.849882 3.020549 2.897855 2.997927 12 H 5.288822 5.005930 4.405471 4.068768 4.636067 13 C 2.353586 1.491838 2.507049 3.490991 2.745287 14 H 2.606267 2.123605 3.212049 4.119879 3.504922 15 H 3.292419 2.138084 2.649458 3.728481 2.435501 16 H 2.628821 2.127659 3.206094 4.108622 3.495270 17 H 3.265835 3.132290 3.234866 3.389006 3.725061 6 7 8 9 10 6 C 0.000000 7 O 1.208799 0.000000 8 H 2.750786 2.131891 0.000000 9 C 1.493146 2.388071 3.862972 0.000000 10 H 2.133497 2.562177 3.932262 1.087102 0.000000 11 H 2.129510 3.167511 4.194811 1.089342 1.793141 12 H 2.107398 2.986198 4.755486 1.092997 1.780699 13 C 4.263660 4.527642 3.184589 5.089863 5.577535 14 H 4.156342 4.463326 3.407441 5.151391 5.792613 15 H 4.664799 5.140209 4.018543 5.220763 5.742349 16 H 5.159088 5.240598 3.561938 6.047657 6.441573 17 H 1.103754 2.002548 3.057507 2.214184 3.091760 11 12 13 14 15 11 H 0.000000 12 H 1.759113 0.000000 13 C 4.722602 5.951631 0.000000 14 H 4.865709 5.872525 1.090921 0.000000 15 H 4.637118 6.062454 1.086284 1.777242 0.000000 16 H 5.730314 6.946123 1.090784 1.758602 1.774750 17 H 2.471542 2.618790 3.805902 3.469162 4.183404 16 17 16 H 0.000000 17 H 4.763828 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1063810 1.3791228 1.1960047 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 300.9268685105 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.402136 1.504818 -0.272798 2 C 2 1.9255 1.100 1.411382 0.146576 -0.347129 3 C 3 1.9255 1.100 0.552010 -0.561197 -1.078951 4 H 4 1.4430 1.100 -0.203007 -0.080644 -1.687468 5 H 5 1.4430 1.100 0.605039 -1.638975 -1.082881 6 C 6 1.9255 1.100 -1.612783 0.692795 0.646507 7 O 7 1.7500 1.100 -1.434868 1.789382 0.170024 8 H 8 1.4430 1.100 0.556287 1.847923 -0.589471 9 C 9 1.9255 1.100 -2.575160 -0.307568 0.096426 10 H 10 1.4430 1.100 -2.885381 -0.027371 -0.907090 11 H 11 1.4430 1.100 -2.127623 -1.300713 0.102742 12 H 12 1.4430 1.100 -3.447949 -0.337643 0.753674 13 C 13 1.9255 1.100 2.497414 -0.430924 0.497033 14 H 14 1.4430 1.100 2.368363 -0.108921 1.531330 15 H 15 1.4430 1.100 2.491219 -1.516297 0.453003 16 H 16 1.4430 1.100 3.467244 -0.063465 0.159078 17 H 17 1.4430 1.100 -1.064323 0.392225 1.555970 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.29D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002048 0.000456 -0.001607 Rot= 0.999999 0.000939 0.000965 0.000127 Ang= 0.15 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5787963. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1373. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 1374 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1373. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1350 856. Error on total polarization charges = 0.01177 SCF Done: E(RM062X) = -346.964039355 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.93747968D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64981 -19.63730 -10.64108 -10.60430 -10.54171 Alpha occ. eigenvalues -- -10.53354 -10.51829 -1.18847 -1.17963 -0.88027 Alpha occ. eigenvalues -- -0.85186 -0.78996 -0.67653 -0.67071 -0.57530 Alpha occ. eigenvalues -- -0.56514 -0.54561 -0.52440 -0.52392 -0.50796 Alpha occ. eigenvalues -- -0.46783 -0.46355 -0.45104 -0.44195 -0.43236 Alpha occ. eigenvalues -- -0.42266 -0.34415 -0.29366 Alpha virt. eigenvalues -- 0.00516 0.01474 0.02997 0.03402 0.03678 Alpha virt. eigenvalues -- 0.05748 0.06017 0.06225 0.07402 0.07851 Alpha virt. eigenvalues -- 0.08308 0.09498 0.10360 0.10564 0.12126 Alpha virt. eigenvalues -- 0.12272 0.13234 0.14394 0.14773 0.15363 Alpha virt. eigenvalues -- 0.16571 0.16783 0.18166 0.18419 0.19248 Alpha virt. eigenvalues -- 0.19330 0.20568 0.21255 0.21942 0.22994 Alpha virt. eigenvalues -- 0.24519 0.24912 0.25317 0.25724 0.26180 Alpha virt. eigenvalues -- 0.26419 0.27043 0.27424 0.28219 0.28519 Alpha virt. eigenvalues -- 0.28657 0.29626 0.30013 0.30199 0.30453 Alpha virt. eigenvalues -- 0.31088 0.31519 0.32069 0.32572 0.33168 Alpha virt. eigenvalues -- 0.33469 0.34291 0.35272 0.36036 0.36352 Alpha virt. eigenvalues -- 0.36809 0.36967 0.38439 0.38561 0.39135 Alpha virt. eigenvalues -- 0.39836 0.40033 0.40496 0.40961 0.41606 Alpha virt. eigenvalues -- 0.42067 0.43186 0.43434 0.44555 0.44876 Alpha virt. eigenvalues -- 0.45731 0.46134 0.46969 0.47427 0.47871 Alpha virt. eigenvalues -- 0.48498 0.49754 0.50047 0.50799 0.51354 Alpha virt. eigenvalues -- 0.51973 0.52534 0.53493 0.53975 0.55295 Alpha virt. eigenvalues -- 0.56138 0.57049 0.57628 0.57920 0.59458 Alpha virt. eigenvalues -- 0.59597 0.61045 0.61760 0.62872 0.64456 Alpha virt. eigenvalues -- 0.65176 0.65880 0.67682 0.67751 0.68660 Alpha virt. eigenvalues -- 0.69599 0.70217 0.70836 0.71861 0.72205 Alpha virt. eigenvalues -- 0.73102 0.73772 0.74405 0.74904 0.75639 Alpha virt. eigenvalues -- 0.75887 0.76597 0.77845 0.78385 0.79044 Alpha virt. eigenvalues -- 0.79837 0.80716 0.81487 0.81996 0.83722 Alpha virt. eigenvalues -- 0.84982 0.85921 0.87715 0.89197 0.91328 Alpha virt. eigenvalues -- 0.92308 0.94060 0.94516 0.97320 0.97880 Alpha virt. eigenvalues -- 0.98691 0.99999 1.02482 1.03966 1.04493 Alpha virt. eigenvalues -- 1.05993 1.06584 1.07559 1.09868 1.10579 Alpha virt. eigenvalues -- 1.11126 1.13675 1.15058 1.18425 1.19345 Alpha virt. eigenvalues -- 1.19983 1.20822 1.22368 1.22770 1.24003 Alpha virt. eigenvalues -- 1.25618 1.26692 1.27081 1.28540 1.28958 Alpha virt. eigenvalues -- 1.30529 1.31028 1.33056 1.34415 1.35441 Alpha virt. eigenvalues -- 1.37127 1.38310 1.39276 1.41564 1.42145 Alpha virt. eigenvalues -- 1.43869 1.46082 1.46573 1.47575 1.50988 Alpha virt. eigenvalues -- 1.52962 1.56294 1.58735 1.59568 1.60453 Alpha virt. eigenvalues -- 1.60898 1.62617 1.63276 1.64857 1.65525 Alpha virt. eigenvalues -- 1.66848 1.67276 1.68035 1.69981 1.71169 Alpha virt. eigenvalues -- 1.72412 1.78391 1.83302 1.86029 1.87675 Alpha virt. eigenvalues -- 1.88240 1.89852 1.91184 1.91772 1.94800 Alpha virt. eigenvalues -- 1.97472 2.00823 2.04901 2.07130 2.09103 Alpha virt. eigenvalues -- 2.10726 2.11154 2.13104 2.17780 2.20725 Alpha virt. eigenvalues -- 2.21985 2.24341 2.28338 2.29656 2.32409 Alpha virt. eigenvalues -- 2.35503 2.36399 2.43630 2.48546 2.49422 Alpha virt. eigenvalues -- 2.51223 2.59247 2.61161 2.64201 2.72581 Alpha virt. eigenvalues -- 2.74958 2.77355 2.78618 2.80019 2.80454 Alpha virt. eigenvalues -- 2.80921 2.82701 2.84459 2.85512 2.87601 Alpha virt. eigenvalues -- 2.88922 2.90091 2.90403 2.92251 2.92879 Alpha virt. eigenvalues -- 2.95595 2.96777 2.99794 3.00162 3.01089 Alpha virt. eigenvalues -- 3.01962 3.02573 3.04839 3.06402 3.07028 Alpha virt. eigenvalues -- 3.08297 3.09394 3.11101 3.12677 3.13845 Alpha virt. eigenvalues -- 3.15533 3.16770 3.20450 3.22176 3.23513 Alpha virt. eigenvalues -- 3.24863 3.25531 3.26688 3.27530 3.29108 Alpha virt. eigenvalues -- 3.31431 3.33948 3.34199 3.36656 3.37965 Alpha virt. eigenvalues -- 3.38178 3.40453 3.44699 3.45458 3.46371 Alpha virt. eigenvalues -- 3.47293 3.48511 3.49166 3.50637 3.51492 Alpha virt. eigenvalues -- 3.52265 3.53148 3.54146 3.55560 3.57077 Alpha virt. eigenvalues -- 3.58004 3.59809 3.61795 3.65423 3.66543 Alpha virt. eigenvalues -- 3.68180 3.69172 3.69836 3.73469 3.74766 Alpha virt. eigenvalues -- 3.75619 3.78078 3.78438 3.86104 3.87169 Alpha virt. eigenvalues -- 3.88106 3.90988 3.92313 3.93243 3.94815 Alpha virt. eigenvalues -- 3.97105 3.99456 4.00925 4.01519 4.02619 Alpha virt. eigenvalues -- 4.04088 4.06738 4.09053 4.09868 4.10625 Alpha virt. eigenvalues -- 4.11292 4.12107 4.13420 4.13680 4.15143 Alpha virt. eigenvalues -- 4.17134 4.19458 4.19535 4.22655 4.25065 Alpha virt. eigenvalues -- 4.27225 4.27500 4.29871 4.32199 4.34116 Alpha virt. eigenvalues -- 4.35393 4.36552 4.40006 4.43139 4.45755 Alpha virt. eigenvalues -- 4.46481 4.53011 4.54356 4.59875 4.61225 Alpha virt. eigenvalues -- 4.61736 4.66994 4.67648 4.69526 4.72402 Alpha virt. eigenvalues -- 4.72877 4.75553 4.76171 4.81140 4.84289 Alpha virt. eigenvalues -- 4.89101 4.92981 4.95969 4.98106 5.00184 Alpha virt. eigenvalues -- 5.02086 5.07977 5.09511 5.10401 5.12153 Alpha virt. eigenvalues -- 5.16809 5.20045 5.23169 5.23589 5.25449 Alpha virt. eigenvalues -- 5.27539 5.29387 5.31559 5.34252 5.35402 Alpha virt. eigenvalues -- 5.36714 5.39597 5.39990 5.43606 5.45720 Alpha virt. eigenvalues -- 5.49467 5.53799 5.57912 5.59650 5.62709 Alpha virt. eigenvalues -- 5.64391 5.66786 5.68932 5.71207 5.71857 Alpha virt. eigenvalues -- 5.85643 5.90940 6.16380 6.21879 6.24929 Alpha virt. eigenvalues -- 6.41032 6.50000 6.56879 6.63811 6.69264 Alpha virt. eigenvalues -- 6.75856 6.81266 6.87382 6.90015 6.92030 Alpha virt. eigenvalues -- 7.09347 7.20898 7.23712 7.46791 7.61749 Alpha virt. eigenvalues -- 23.20065 23.65892 23.73391 23.83356 23.91863 Alpha virt. eigenvalues -- 44.44668 44.56197 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.734661 -0.232274 0.056845 0.003779 -0.004820 0.009668 2 C -0.232274 6.286789 -0.663942 -0.077455 -0.062206 -0.002506 3 C 0.056845 -0.663942 6.710251 0.371485 0.492404 -0.007383 4 H 0.003779 -0.077455 0.371485 0.373616 -0.002416 0.004194 5 H -0.004820 -0.062206 0.492404 -0.002416 0.475958 -0.002287 6 C 0.009668 -0.002506 -0.007383 0.004194 -0.002287 5.156502 7 O -0.003572 0.025057 -0.020188 0.000298 0.000600 0.100559 8 H 0.092044 0.103537 -0.115792 -0.007579 0.001991 -0.000851 9 C -0.001351 -0.009029 0.024144 -0.009616 0.003024 -0.076514 10 H 0.000976 -0.004311 0.003257 -0.001067 0.000018 -0.024692 11 H -0.001642 0.014812 -0.044248 -0.004273 -0.002808 -0.071070 12 H 0.000039 -0.000805 0.003086 -0.001009 0.000194 -0.006531 13 C -0.022306 0.066263 -0.165160 0.005649 -0.015686 0.007091 14 H 0.011067 -0.077218 0.048281 0.000659 -0.001088 -0.004591 15 H 0.002157 -0.006071 -0.048937 -0.000103 -0.011702 0.000259 16 H -0.003845 -0.065245 -0.011886 0.001299 -0.000494 0.001332 17 H -0.000470 0.022921 -0.015296 -0.000390 -0.001692 0.383728 7 8 9 10 11 12 1 O -0.003572 0.092044 -0.001351 0.000976 -0.001642 0.000039 2 C 0.025057 0.103537 -0.009029 -0.004311 0.014812 -0.000805 3 C -0.020188 -0.115792 0.024144 0.003257 -0.044248 0.003086 4 H 0.000298 -0.007579 -0.009616 -0.001067 -0.004273 -0.001009 5 H 0.000600 0.001991 0.003024 0.000018 -0.002808 0.000194 6 C 0.100559 -0.000851 -0.076514 -0.024692 -0.071070 -0.006531 7 O 8.584012 -0.014639 -0.017688 -0.010895 0.006665 -0.003239 8 H -0.014639 0.577443 0.005781 -0.000493 0.001121 -0.000256 9 C -0.017688 0.005781 5.947990 0.409898 0.418680 0.340728 10 H -0.010895 -0.000493 0.409898 0.360945 -0.002155 0.021343 11 H 0.006665 0.001121 0.418680 -0.002155 0.442393 0.014530 12 H -0.003239 -0.000256 0.340728 0.021343 0.014530 0.295433 13 C 0.000828 -0.011633 -0.000317 -0.000190 0.000595 -0.000081 14 H 0.001340 -0.010531 -0.000471 0.000079 -0.000465 0.000024 15 H -0.000440 -0.001318 -0.000015 -0.000011 0.000138 -0.000005 16 H -0.000067 0.005188 0.000197 0.000003 -0.000026 -0.000005 17 H -0.033843 0.002095 -0.077460 -0.006128 -0.007212 0.001827 13 14 15 16 17 1 O -0.022306 0.011067 0.002157 -0.003845 -0.000470 2 C 0.066263 -0.077218 -0.006071 -0.065245 0.022921 3 C -0.165160 0.048281 -0.048937 -0.011886 -0.015296 4 H 0.005649 0.000659 -0.000103 0.001299 -0.000390 5 H -0.015686 -0.001088 -0.011702 -0.000494 -0.001692 6 C 0.007091 -0.004591 0.000259 0.001332 0.383728 7 O 0.000828 0.001340 -0.000440 -0.000067 -0.033843 8 H -0.011633 -0.010531 -0.001318 0.005188 0.002095 9 C -0.000317 -0.000471 -0.000015 0.000197 -0.077460 10 H -0.000190 0.000079 -0.000011 0.000003 -0.006128 11 H 0.000595 -0.000465 0.000138 -0.000026 -0.007212 12 H -0.000081 0.000024 -0.000005 -0.000005 0.001827 13 C 5.967509 0.393530 0.418175 0.426287 -0.001875 14 H 0.393530 0.389834 0.002603 0.007879 0.001184 15 H 0.418175 0.002603 0.366900 0.019394 -0.000276 16 H 0.426287 0.007879 0.019394 0.352622 -0.000491 17 H -0.001875 0.001184 -0.000276 -0.000491 0.484762 Mulliken charges: 1 1 O -0.640958 2 C 0.681681 3 C -0.616920 4 H 0.342931 5 H 0.131008 6 C 0.533092 7 O -0.614789 8 H 0.373893 9 C -0.957980 10 H 0.253421 11 H 0.234964 12 H 0.334727 13 C -1.068679 14 H 0.237883 15 H 0.259252 16 H 0.267857 17 H 0.248617 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.267065 2 C 0.681681 3 C -0.142982 6 C 0.781709 7 O -0.614789 9 C -0.134868 13 C -0.303687 Electronic spatial extent (au): = 1074.9072 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7295 Y= -3.5481 Z= 1.0539 Tot= 4.0854 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3589 YY= -49.8860 ZZ= -43.0009 XY= 0.7542 XZ= 0.1805 YZ= -1.1003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0563 YY= -5.4707 ZZ= 1.4144 XY= 0.7542 XZ= 0.1805 YZ= -1.1003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.5569 YYY= -56.2777 ZZZ= 9.8625 XYY= 2.8352 XXY= -26.7111 XXZ= 9.7340 XZZ= -7.5346 YZZ= -11.2073 YYZ= -1.9588 XYZ= -0.8199 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -877.8842 YYYY= -318.8047 ZZZZ= -159.7375 XXXY= 33.3342 XXXZ= 11.8633 YYYX= 39.4962 YYYZ= -17.3592 ZZZX= 28.0150 ZZZY= -12.4065 XXYY= -235.5081 XXZZ= -181.2254 YYZZ= -78.0903 XXYZ= -2.5867 YYXZ= 6.7493 ZZXY= 11.1294 N-N= 3.009268685105D+02 E-N=-1.412335350134D+03 KE= 3.453074920721D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 85.000 7.093 90.934 7.548 1.559 79.542 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000003836 -0.000104469 0.000271920 2 6 0.000070301 -0.000033492 0.000085089 3 6 0.000102238 -0.000016354 0.000013080 4 1 0.000061204 0.000009687 0.000099173 5 1 0.000182797 0.000037021 -0.000136899 6 6 -0.000160024 0.000394000 -0.000247235 7 8 -0.000177897 -0.000268917 -0.000366244 8 1 -0.000030961 -0.000050973 0.000268243 9 6 -0.000182484 0.000037945 0.000060602 10 1 -0.000351000 -0.000116711 0.000172276 11 1 0.000040566 0.000155102 -0.000016891 12 1 0.000087859 -0.000140851 0.000181056 13 6 0.000147372 -0.000095372 -0.000013129 14 1 0.000149701 -0.000285612 -0.000017504 15 1 0.000235122 -0.000029218 -0.000215683 16 1 0.000077671 0.000044112 0.000017265 17 1 -0.000248629 0.000464102 -0.000155119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464102 RMS 0.000175486 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 40 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 3.29728 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.401251 1.502360 -0.260376 2 6 0 1.414479 0.144612 -0.343215 3 6 0 0.556499 -0.561460 -1.078359 4 1 0 -0.200758 -0.079843 -1.683199 5 1 0 0.613462 -1.638994 -1.089086 6 6 0 -1.620760 0.700748 0.637858 7 8 0 -1.441179 1.790968 0.147485 8 1 0 0.554957 1.845288 -0.576378 9 6 0 -2.581489 -0.306841 0.098782 10 1 0 -2.902478 -0.031392 -0.902624 11 1 0 -2.125207 -1.296156 0.102866 12 1 0 -3.447586 -0.343887 0.764328 13 6 0 2.503764 -0.434813 0.495511 14 1 0 2.374801 -0.121175 1.532379 15 1 0 2.501926 -1.519844 0.443322 16 1 0 3.471697 -0.060949 0.159124 17 1 0 -1.073379 0.411377 1.551583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360337 0.000000 3 C 2.375301 1.332331 0.000000 4 H 2.663498 2.110670 1.082231 0.000000 5 H 3.342974 2.092654 1.079091 1.856577 0.000000 6 C 3.252992 3.237973 3.046150 2.830730 3.667216 7 O 2.886010 3.332575 3.320742 2.896547 4.185128 8 H 0.966266 1.919751 2.458541 2.345696 3.522288 9 C 4.389125 4.045606 3.361170 2.982426 3.659695 10 H 4.613779 4.356608 3.503766 2.812638 3.870528 11 H 4.516585 3.847619 3.021029 2.893605 3.006425 12 H 5.288654 5.010484 4.413109 4.074555 4.648070 13 C 2.353622 1.491889 2.506980 3.491020 2.744857 14 H 2.607228 2.123844 3.211858 4.120092 3.504022 15 H 3.292475 2.138128 2.649283 3.728297 2.434905 16 H 2.628053 2.127615 3.206284 4.108703 3.495392 17 H 3.255338 3.138607 3.243379 3.386234 3.744674 6 7 8 9 10 6 C 0.000000 7 O 1.208840 0.000000 8 H 2.741912 2.124025 0.000000 9 C 1.492930 2.388197 3.863262 0.000000 10 H 2.133521 2.561078 3.947432 1.087069 0.000000 11 H 2.127982 3.162312 4.184892 1.089474 1.792984 12 H 2.108210 2.993955 4.755031 1.092908 1.781439 13 C 4.280357 4.542884 3.185224 5.102310 5.598658 14 H 4.176151 4.487307 3.409643 5.162799 5.812657 15 H 4.686727 5.157235 4.019277 5.237479 5.764949 16 H 5.171314 5.250341 3.561191 6.058479 6.462066 17 H 1.103746 2.002508 3.039044 2.213790 3.092698 11 12 13 14 15 11 H 0.000000 12 H 1.758702 0.000000 13 C 4.724770 5.958111 0.000000 14 H 4.865610 5.877048 1.090915 0.000000 15 H 4.645030 6.073105 1.086287 1.777212 0.000000 16 H 5.731861 6.951460 1.090791 1.758589 1.774711 17 H 2.474023 2.612863 3.824562 3.489115 4.211966 16 17 16 H 0.000000 17 H 4.777002 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1180316 1.3736064 1.1912001 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 300.7692561658 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.401251 1.502360 -0.260376 2 C 2 1.9255 1.100 1.414479 0.144612 -0.343215 3 C 3 1.9255 1.100 0.556499 -0.561460 -1.078359 4 H 4 1.4430 1.100 -0.200758 -0.079843 -1.683199 5 H 5 1.4430 1.100 0.613462 -1.638994 -1.089086 6 C 6 1.9255 1.100 -1.620760 0.700748 0.637858 7 O 7 1.7500 1.100 -1.441179 1.790968 0.147485 8 H 8 1.4430 1.100 0.554957 1.845288 -0.576378 9 C 9 1.9255 1.100 -2.581489 -0.306841 0.098782 10 H 10 1.4430 1.100 -2.902478 -0.031392 -0.902624 11 H 11 1.4430 1.100 -2.125207 -1.296156 0.102866 12 H 12 1.4430 1.100 -3.447586 -0.343887 0.764328 13 C 13 1.9255 1.100 2.503764 -0.434813 0.495511 14 H 14 1.4430 1.100 2.374801 -0.121175 1.532379 15 H 15 1.4430 1.100 2.501926 -1.519844 0.443322 16 H 16 1.4430 1.100 3.471697 -0.060949 0.159124 17 H 17 1.4430 1.100 -1.073379 0.411377 1.551583 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.30D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002041 0.000343 -0.001688 Rot= 0.999999 0.000954 0.000996 0.000119 Ang= 0.16 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5812992. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1391. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1015 326. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1391. Iteration 1 A^-1*A deviation from orthogonality is 1.26D-15 for 1278 673. Error on total polarization charges = 0.01174 SCF Done: E(RM062X) = -346.964154347 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.96311630D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64969 -19.63765 -10.64131 -10.60426 -10.54183 Alpha occ. eigenvalues -- -10.53350 -10.51819 -1.18868 -1.17960 -0.88019 Alpha occ. eigenvalues -- -0.85209 -0.78987 -0.67654 -0.67085 -0.57551 Alpha occ. eigenvalues -- -0.56510 -0.54561 -0.52448 -0.52399 -0.50807 Alpha occ. eigenvalues -- -0.46788 -0.46358 -0.45096 -0.44209 -0.43242 Alpha occ. eigenvalues -- -0.42264 -0.34445 -0.29357 Alpha virt. eigenvalues -- 0.00495 0.01469 0.03001 0.03407 0.03680 Alpha virt. eigenvalues -- 0.05760 0.06006 0.06219 0.07418 0.07842 Alpha virt. eigenvalues -- 0.08315 0.09485 0.10362 0.10566 0.12106 Alpha virt. eigenvalues -- 0.12276 0.13258 0.14383 0.14774 0.15400 Alpha virt. eigenvalues -- 0.16551 0.16772 0.18155 0.18427 0.19234 Alpha virt. eigenvalues -- 0.19325 0.20532 0.21249 0.21962 0.22944 Alpha virt. eigenvalues -- 0.24494 0.24898 0.25295 0.25725 0.26184 Alpha virt. eigenvalues -- 0.26440 0.27051 0.27440 0.28257 0.28484 Alpha virt. eigenvalues -- 0.28623 0.29618 0.29984 0.30196 0.30456 Alpha virt. eigenvalues -- 0.31075 0.31525 0.32064 0.32513 0.33172 Alpha virt. eigenvalues -- 0.33499 0.34278 0.35282 0.36011 0.36311 Alpha virt. eigenvalues -- 0.36785 0.36927 0.38404 0.38600 0.39121 Alpha virt. eigenvalues -- 0.39866 0.39949 0.40470 0.40952 0.41614 Alpha virt. eigenvalues -- 0.42024 0.43185 0.43411 0.44554 0.44884 Alpha virt. eigenvalues -- 0.45740 0.46108 0.46938 0.47365 0.47828 Alpha virt. eigenvalues -- 0.48453 0.49734 0.50040 0.50770 0.51276 Alpha virt. eigenvalues -- 0.51990 0.52472 0.53534 0.54006 0.55333 Alpha virt. eigenvalues -- 0.56050 0.57026 0.57613 0.57876 0.59517 Alpha virt. eigenvalues -- 0.59599 0.61072 0.61844 0.62821 0.64414 Alpha virt. eigenvalues -- 0.65115 0.65925 0.67640 0.67684 0.68665 Alpha virt. eigenvalues -- 0.69634 0.70164 0.70859 0.71860 0.72187 Alpha virt. eigenvalues -- 0.73110 0.73782 0.74416 0.74852 0.75590 Alpha virt. eigenvalues -- 0.75834 0.76568 0.77887 0.78392 0.79006 Alpha virt. eigenvalues -- 0.79771 0.80749 0.81517 0.81976 0.83709 Alpha virt. eigenvalues -- 0.84958 0.85870 0.87615 0.89169 0.91355 Alpha virt. eigenvalues -- 0.92237 0.94051 0.94413 0.97346 0.97934 Alpha virt. eigenvalues -- 0.98747 1.00017 1.02361 1.03907 1.04616 Alpha virt. eigenvalues -- 1.06109 1.06597 1.07544 1.09797 1.10669 Alpha virt. eigenvalues -- 1.11135 1.13654 1.14969 1.18446 1.19175 Alpha virt. eigenvalues -- 1.19827 1.20702 1.22303 1.22908 1.23884 Alpha virt. eigenvalues -- 1.25580 1.26741 1.27076 1.28472 1.28891 Alpha virt. eigenvalues -- 1.30390 1.30906 1.33158 1.34405 1.35322 Alpha virt. eigenvalues -- 1.37241 1.38223 1.39290 1.41554 1.42110 Alpha virt. eigenvalues -- 1.43817 1.45953 1.46520 1.47685 1.50842 Alpha virt. eigenvalues -- 1.52960 1.56289 1.58742 1.59700 1.60478 Alpha virt. eigenvalues -- 1.60876 1.62715 1.63223 1.64881 1.65461 Alpha virt. eigenvalues -- 1.66826 1.67201 1.67985 1.69939 1.71129 Alpha virt. eigenvalues -- 1.72482 1.78387 1.83299 1.86039 1.87525 Alpha virt. eigenvalues -- 1.88188 1.89816 1.91114 1.91727 1.94773 Alpha virt. eigenvalues -- 1.97523 2.00792 2.04922 2.07151 2.09091 Alpha virt. eigenvalues -- 2.10827 2.11146 2.13218 2.17726 2.20545 Alpha virt. eigenvalues -- 2.21983 2.24286 2.28325 2.29483 2.32220 Alpha virt. eigenvalues -- 2.35504 2.36536 2.43608 2.48609 2.49549 Alpha virt. eigenvalues -- 2.51343 2.59276 2.61186 2.64217 2.72524 Alpha virt. eigenvalues -- 2.74856 2.77272 2.78358 2.80007 2.80364 Alpha virt. eigenvalues -- 2.80950 2.82636 2.84501 2.85615 2.87583 Alpha virt. eigenvalues -- 2.88882 2.90070 2.90357 2.92238 2.92852 Alpha virt. eigenvalues -- 2.95670 2.96748 2.99863 3.00142 3.01112 Alpha virt. eigenvalues -- 3.01738 3.02564 3.04850 3.06299 3.06998 Alpha virt. eigenvalues -- 3.08181 3.09279 3.11146 3.12632 3.13859 Alpha virt. eigenvalues -- 3.15584 3.16627 3.20414 3.22258 3.23481 Alpha virt. eigenvalues -- 3.24955 3.25373 3.26806 3.27614 3.28970 Alpha virt. eigenvalues -- 3.31517 3.33905 3.34030 3.36642 3.37923 Alpha virt. eigenvalues -- 3.38171 3.40285 3.44591 3.45503 3.46235 Alpha virt. eigenvalues -- 3.47330 3.48429 3.49081 3.50628 3.51467 Alpha virt. eigenvalues -- 3.52279 3.53062 3.54126 3.55499 3.57043 Alpha virt. eigenvalues -- 3.57951 3.59783 3.61951 3.65378 3.66388 Alpha virt. eigenvalues -- 3.68145 3.69151 3.69694 3.73399 3.74786 Alpha virt. eigenvalues -- 3.75591 3.78097 3.78385 3.86112 3.87209 Alpha virt. eigenvalues -- 3.88185 3.90944 3.92321 3.93223 3.94792 Alpha virt. eigenvalues -- 3.97201 3.99420 4.00929 4.01497 4.02421 Alpha virt. eigenvalues -- 4.04067 4.06706 4.08991 4.09819 4.10556 Alpha virt. eigenvalues -- 4.11301 4.12091 4.13418 4.13647 4.15126 Alpha virt. eigenvalues -- 4.17106 4.19389 4.19506 4.22616 4.25019 Alpha virt. eigenvalues -- 4.27015 4.27444 4.29798 4.32156 4.34195 Alpha virt. eigenvalues -- 4.35406 4.36561 4.39991 4.43160 4.45578 Alpha virt. eigenvalues -- 4.46469 4.52982 4.54315 4.59894 4.61154 Alpha virt. eigenvalues -- 4.61854 4.66959 4.67490 4.69519 4.72300 Alpha virt. eigenvalues -- 4.72752 4.75520 4.76223 4.81137 4.84282 Alpha virt. eigenvalues -- 4.89116 4.92876 4.95964 4.98161 5.00179 Alpha virt. eigenvalues -- 5.02216 5.08049 5.09377 5.10290 5.12166 Alpha virt. eigenvalues -- 5.16794 5.20048 5.23290 5.23594 5.25443 Alpha virt. eigenvalues -- 5.27529 5.29321 5.31584 5.34332 5.35359 Alpha virt. eigenvalues -- 5.36718 5.39513 5.39983 5.43712 5.45719 Alpha virt. eigenvalues -- 5.49456 5.53903 5.57839 5.59592 5.62657 Alpha virt. eigenvalues -- 5.64364 5.66932 5.68924 5.71196 5.71864 Alpha virt. eigenvalues -- 5.85643 5.90974 6.16296 6.21952 6.24974 Alpha virt. eigenvalues -- 6.41003 6.49700 6.57112 6.63834 6.69208 Alpha virt. eigenvalues -- 6.75877 6.81287 6.87346 6.89929 6.92096 Alpha virt. eigenvalues -- 7.09348 7.20936 7.23697 7.46796 7.61866 Alpha virt. eigenvalues -- 23.19977 23.65768 23.73310 23.83276 23.91820 Alpha virt. eigenvalues -- 44.44665 44.56108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.733377 -0.226567 0.054740 0.003348 -0.004896 0.009459 2 C -0.226567 6.268270 -0.651737 -0.076600 -0.060794 -0.001260 3 C 0.054740 -0.651737 6.693746 0.372005 0.492162 -0.005705 4 H 0.003348 -0.076600 0.372005 0.375639 -0.002806 0.004014 5 H -0.004896 -0.060794 0.492162 -0.002806 0.476033 -0.002194 6 C 0.009459 -0.001260 -0.005705 0.004014 -0.002194 5.159983 7 O -0.003368 0.025310 -0.019995 0.000780 0.000625 0.098337 8 H 0.090563 0.102888 -0.116225 -0.007481 0.002034 -0.000556 9 C -0.001470 -0.009146 0.024021 -0.009508 0.002721 -0.077008 10 H 0.000959 -0.004185 0.003279 -0.000876 -0.000032 -0.024174 11 H -0.001652 0.014716 -0.044060 -0.004253 -0.002605 -0.071205 12 H 0.000038 -0.000868 0.003074 -0.000956 0.000199 -0.006866 13 C -0.022078 0.063409 -0.162608 0.005568 -0.015402 0.006578 14 H 0.011298 -0.077114 0.048125 0.000625 -0.001085 -0.004331 15 H 0.002191 -0.006114 -0.049066 -0.000083 -0.011709 0.000214 16 H -0.004340 -0.064623 -0.012550 0.001233 -0.000531 0.001313 17 H -0.000194 0.022000 -0.015924 -0.000349 -0.001641 0.383002 7 8 9 10 11 12 1 O -0.003368 0.090563 -0.001470 0.000959 -0.001652 0.000038 2 C 0.025310 0.102888 -0.009146 -0.004185 0.014716 -0.000868 3 C -0.019995 -0.116225 0.024021 0.003279 -0.044060 0.003074 4 H 0.000780 -0.007481 -0.009508 -0.000876 -0.004253 -0.000956 5 H 0.000625 0.002034 0.002721 -0.000032 -0.002605 0.000199 6 C 0.098337 -0.000556 -0.077008 -0.024174 -0.071205 -0.006866 7 O 8.586699 -0.016208 -0.016703 -0.011515 0.006882 -0.003419 8 H -0.016208 0.579580 0.005830 -0.000477 0.001157 -0.000265 9 C -0.016703 0.005830 5.951101 0.410059 0.417224 0.340329 10 H -0.011515 -0.000477 0.410059 0.360123 -0.002554 0.021639 11 H 0.006882 0.001157 0.417224 -0.002554 0.443345 0.014739 12 H -0.003419 -0.000265 0.340329 0.021639 0.014739 0.295215 13 C 0.000946 -0.011951 -0.000472 -0.000177 0.000587 -0.000082 14 H 0.001253 -0.010588 -0.000429 0.000077 -0.000459 0.000023 15 H -0.000433 -0.001330 -0.000023 -0.000012 0.000136 -0.000005 16 H -0.000073 0.005308 0.000190 0.000003 -0.000023 -0.000005 17 H -0.033488 0.002134 -0.078927 -0.006219 -0.006595 0.001898 13 14 15 16 17 1 O -0.022078 0.011298 0.002191 -0.004340 -0.000194 2 C 0.063409 -0.077114 -0.006114 -0.064623 0.022000 3 C -0.162608 0.048125 -0.049066 -0.012550 -0.015924 4 H 0.005568 0.000625 -0.000083 0.001233 -0.000349 5 H -0.015402 -0.001085 -0.011709 -0.000531 -0.001641 6 C 0.006578 -0.004331 0.000214 0.001313 0.383002 7 O 0.000946 0.001253 -0.000433 -0.000073 -0.033488 8 H -0.011951 -0.010588 -0.001330 0.005308 0.002134 9 C -0.000472 -0.000429 -0.000023 0.000190 -0.078927 10 H -0.000177 0.000077 -0.000012 0.000003 -0.006219 11 H 0.000587 -0.000459 0.000136 -0.000023 -0.006595 12 H -0.000082 0.000023 -0.000005 -0.000005 0.001898 13 C 5.966919 0.394193 0.417920 0.426620 -0.001434 14 H 0.394193 0.389837 0.002662 0.007757 0.001088 15 H 0.417920 0.002662 0.366852 0.019245 -0.000238 16 H 0.426620 0.007757 0.019245 0.353318 -0.000475 17 H -0.001434 0.001088 -0.000238 -0.000475 0.485240 Mulliken charges: 1 1 O -0.641409 2 C 0.682413 3 C -0.613281 4 H 0.339700 5 H 0.129922 6 C 0.530399 7 O -0.615629 8 H 0.375587 9 C -0.957791 10 H 0.254081 11 H 0.234619 12 H 0.335310 13 C -1.068537 14 H 0.237069 15 H 0.259793 16 H 0.267633 17 H 0.250120 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.265821 2 C 0.682413 3 C -0.143659 6 C 0.780520 7 O -0.615629 9 C -0.133781 13 C -0.304042 Electronic spatial extent (au): = 1077.8096 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7423 Y= -3.5371 Z= 1.0914 Tot= 4.0912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3034 YY= -49.8719 ZZ= -43.0208 XY= 0.7377 XZ= 0.0834 YZ= -0.9862 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0953 YY= -5.4732 ZZ= 1.3779 XY= 0.7377 XZ= 0.0834 YZ= -0.9862 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.5591 YYY= -56.2810 ZZZ= 10.1074 XYY= 2.8907 XXY= -26.7462 XXZ= 9.8628 XZZ= -7.5177 YZZ= -11.2469 YYZ= -1.7124 XYZ= -0.9890 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.0687 YYYY= -319.3213 ZZZZ= -158.7536 XXXY= 34.4438 XXXZ= 10.9814 YYYX= 40.4411 YYYZ= -16.5866 ZZZX= 27.2583 ZZZY= -12.0245 XXYY= -236.2490 XXZZ= -181.7092 YYZZ= -77.9553 XXYZ= -2.4019 YYXZ= 6.1135 ZZXY= 11.4372 N-N= 3.007692561658D+02 E-N=-1.412018149989D+03 KE= 3.453071250142D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.925 7.098 90.835 7.557 1.517 79.654 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000017506 -0.000109366 0.000274157 2 6 0.000060092 -0.000028463 0.000087218 3 6 0.000096558 -0.000015887 0.000015225 4 1 0.000056410 0.000007258 0.000098384 5 1 0.000177323 0.000042383 -0.000133826 6 6 -0.000143625 0.000386959 -0.000267498 7 8 -0.000167637 -0.000284644 -0.000361014 8 1 -0.000045650 -0.000051711 0.000289060 9 6 -0.000168539 0.000054992 0.000051662 10 1 -0.000335929 -0.000120343 0.000172692 11 1 0.000030841 0.000134737 -0.000007670 12 1 0.000084064 -0.000111947 0.000180600 13 6 0.000138647 -0.000088500 -0.000012451 14 1 0.000146605 -0.000273496 -0.000018682 15 1 0.000222889 -0.000023337 -0.000207606 16 1 0.000070403 0.000043622 0.000015142 17 1 -0.000204946 0.000437744 -0.000175392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437744 RMS 0.000171172 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 40 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 3.39719 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.399855 1.499854 -0.247447 2 6 0 1.417313 0.142693 -0.339110 3 6 0 0.560878 -0.561693 -1.077727 4 1 0 -0.198642 -0.079102 -1.678883 5 1 0 0.621940 -1.638914 -1.095377 6 6 0 -1.628080 0.708397 0.628577 7 8 0 -1.447165 1.792152 0.124451 8 1 0 0.552861 1.842582 -0.562160 9 6 0 -2.587748 -0.306054 0.101187 10 1 0 -2.919426 -0.035713 -0.898092 11 1 0 -2.123439 -1.291779 0.103356 12 1 0 -3.446969 -0.349030 0.775086 13 6 0 2.509948 -0.438590 0.494040 14 1 0 2.381268 -0.133258 1.533411 15 1 0 2.512428 -1.523203 0.433737 16 1 0 3.475920 -0.058382 0.159105 17 1 0 -1.080943 0.430041 1.545846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360365 0.000000 3 C 2.375547 1.332365 0.000000 4 H 2.664077 2.110805 1.082199 0.000000 5 H 3.343053 2.092531 1.079095 1.856569 0.000000 6 C 3.249956 3.245128 3.052235 2.826272 3.680282 7 O 2.886048 3.337790 3.319346 2.883126 4.188245 8 H 0.966388 1.920065 2.458945 2.346208 3.522770 9 C 4.391336 4.054103 3.371800 2.987973 3.675647 10 H 4.630064 4.376254 3.524406 2.830933 3.892358 11 H 4.508867 3.845831 3.022175 2.889949 3.015721 12 H 5.287311 5.014426 4.420518 4.080006 4.660306 13 C 2.353651 1.491938 2.506887 3.491030 2.744376 14 H 2.608004 2.124075 3.211763 4.120401 3.503251 15 H 3.292522 2.138172 2.649070 3.728068 2.434240 16 H 2.627438 2.127560 3.206329 4.108654 3.495284 17 H 3.242647 3.142756 3.249961 3.381798 3.762506 6 7 8 9 10 6 C 0.000000 7 O 1.208883 0.000000 8 H 2.731434 2.115203 0.000000 9 C 1.492720 2.388292 3.862653 0.000000 10 H 2.133540 2.560124 3.962022 1.087039 0.000000 11 H 2.126486 3.157281 4.174891 1.089606 1.792818 12 H 2.109022 3.001200 4.752897 1.092816 1.782132 13 C 4.296156 4.557582 3.185827 5.114529 5.619471 14 H 4.195471 4.511017 3.411515 5.174191 5.832588 15 H 4.707632 5.173550 4.019977 5.253936 5.787179 16 H 5.182583 5.259510 3.560640 6.069001 6.482178 17 H 1.103732 2.002456 3.017992 2.213445 3.093507 11 12 13 14 15 11 H 0.000000 12 H 1.758331 0.000000 13 C 4.727457 5.964216 0.000000 14 H 4.866171 5.881323 1.090907 0.000000 15 H 4.653383 6.083553 1.086291 1.777197 0.000000 16 H 5.733865 6.956314 1.090799 1.758575 1.774666 17 H 2.476337 2.607509 3.841265 3.507758 4.238427 16 17 16 H 0.000000 17 H 4.788174 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1304559 1.3684663 1.1867477 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 300.6343681967 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.399855 1.499854 -0.247447 2 C 2 1.9255 1.100 1.417313 0.142693 -0.339110 3 C 3 1.9255 1.100 0.560878 -0.561693 -1.077727 4 H 4 1.4430 1.100 -0.198642 -0.079102 -1.678883 5 H 5 1.4430 1.100 0.621940 -1.638914 -1.095377 6 C 6 1.9255 1.100 -1.628080 0.708397 0.628577 7 O 7 1.7500 1.100 -1.447165 1.792152 0.124451 8 H 8 1.4430 1.100 0.552861 1.842582 -0.562160 9 C 9 1.9255 1.100 -2.587748 -0.306054 0.101187 10 H 10 1.4430 1.100 -2.919426 -0.035713 -0.898092 11 H 11 1.4430 1.100 -2.123439 -1.291779 0.103356 12 H 12 1.4430 1.100 -3.446969 -0.349030 0.775086 13 C 13 1.9255 1.100 2.509948 -0.438590 0.494040 14 H 14 1.4430 1.100 2.381268 -0.133258 1.533411 15 H 15 1.4430 1.100 2.512428 -1.523203 0.433737 16 H 16 1.4430 1.100 3.475920 -0.058382 0.159105 17 H 17 1.4430 1.100 -1.080943 0.430041 1.545846 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.31D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002047 0.000232 -0.001728 Rot= 0.999999 0.000958 0.001019 0.000109 Ang= 0.16 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5880000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1377. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1399 1235. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1377. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1375 1157. Error on total polarization charges = 0.01172 SCF Done: E(RM062X) = -346.964266258 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.97711467D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 9.91D-02 6.92D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 4.96D-03 1.23D-02. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 1.40D-04 1.96D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 1.42D-06 2.12D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 9.46D-09 1.34D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 4.69D-11 5.91D-07. 35 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 1.95D-13 4.13D-08. 2 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 8.41D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 325 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64956 -19.63800 -10.64157 -10.60421 -10.54196 Alpha occ. eigenvalues -- -10.53346 -10.51810 -1.18892 -1.17956 -0.88011 Alpha occ. eigenvalues -- -0.85233 -0.78979 -0.67655 -0.67100 -0.57575 Alpha occ. eigenvalues -- -0.56506 -0.54561 -0.52467 -0.52397 -0.50817 Alpha occ. eigenvalues -- -0.46796 -0.46361 -0.45089 -0.44223 -0.43249 Alpha occ. eigenvalues -- -0.42258 -0.34477 -0.29349 Alpha virt. eigenvalues -- 0.00471 0.01466 0.03005 0.03413 0.03683 Alpha virt. eigenvalues -- 0.05772 0.05996 0.06213 0.07434 0.07835 Alpha virt. eigenvalues -- 0.08322 0.09473 0.10364 0.10571 0.12085 Alpha virt. eigenvalues -- 0.12283 0.13282 0.14373 0.14776 0.15433 Alpha virt. eigenvalues -- 0.16532 0.16759 0.18135 0.18446 0.19214 Alpha virt. eigenvalues -- 0.19324 0.20498 0.21247 0.21984 0.22899 Alpha virt. eigenvalues -- 0.24471 0.24883 0.25272 0.25727 0.26189 Alpha virt. eigenvalues -- 0.26463 0.27053 0.27461 0.28301 0.28451 Alpha virt. eigenvalues -- 0.28589 0.29614 0.29955 0.30191 0.30463 Alpha virt. eigenvalues -- 0.31062 0.31530 0.32058 0.32455 0.33173 Alpha virt. eigenvalues -- 0.33532 0.34265 0.35290 0.35984 0.36274 Alpha virt. eigenvalues -- 0.36760 0.36891 0.38370 0.38630 0.39107 Alpha virt. eigenvalues -- 0.39846 0.39920 0.40453 0.40946 0.41607 Alpha virt. eigenvalues -- 0.42007 0.43185 0.43393 0.44553 0.44883 Alpha virt. eigenvalues -- 0.45749 0.46094 0.46911 0.47306 0.47795 Alpha virt. eigenvalues -- 0.48406 0.49716 0.50031 0.50747 0.51203 Alpha virt. eigenvalues -- 0.52004 0.52412 0.53565 0.54047 0.55376 Alpha virt. eigenvalues -- 0.55977 0.56982 0.57608 0.57840 0.59583 Alpha virt. eigenvalues -- 0.59614 0.61099 0.61936 0.62768 0.64392 Alpha virt. eigenvalues -- 0.65042 0.65973 0.67579 0.67655 0.68672 Alpha virt. eigenvalues -- 0.69651 0.70125 0.70896 0.71852 0.72165 Alpha virt. eigenvalues -- 0.73123 0.73795 0.74418 0.74800 0.75551 Alpha virt. eigenvalues -- 0.75776 0.76544 0.77929 0.78399 0.78975 Alpha virt. eigenvalues -- 0.79725 0.80777 0.81526 0.81989 0.83709 Alpha virt. eigenvalues -- 0.84949 0.85826 0.87507 0.89132 0.91383 Alpha virt. eigenvalues -- 0.92157 0.93992 0.94381 0.97373 0.97988 Alpha virt. eigenvalues -- 0.98804 1.00037 1.02255 1.03853 1.04737 Alpha virt. eigenvalues -- 1.06222 1.06609 1.07532 1.09734 1.10751 Alpha virt. eigenvalues -- 1.11150 1.13617 1.14890 1.18458 1.19014 Alpha virt. eigenvalues -- 1.19651 1.20599 1.22227 1.23054 1.23765 Alpha virt. eigenvalues -- 1.25556 1.26800 1.27066 1.28410 1.28833 Alpha virt. eigenvalues -- 1.30264 1.30806 1.33252 1.34397 1.35223 Alpha virt. eigenvalues -- 1.37332 1.38157 1.39313 1.41541 1.42068 Alpha virt. eigenvalues -- 1.43754 1.45843 1.46477 1.47808 1.50693 Alpha virt. eigenvalues -- 1.52967 1.56277 1.58755 1.59804 1.60497 Alpha virt. eigenvalues -- 1.60853 1.62799 1.63168 1.64908 1.65414 Alpha virt. eigenvalues -- 1.66794 1.67126 1.67933 1.69904 1.71095 Alpha virt. eigenvalues -- 1.72549 1.78385 1.83286 1.86053 1.87391 Alpha virt. eigenvalues -- 1.88136 1.89776 1.91050 1.91688 1.94766 Alpha virt. eigenvalues -- 1.97596 2.00758 2.04942 2.07167 2.09085 Alpha virt. eigenvalues -- 2.10928 2.11123 2.13353 2.17667 2.20380 Alpha virt. eigenvalues -- 2.21979 2.24235 2.28316 2.29333 2.32042 Alpha virt. eigenvalues -- 2.35505 2.36707 2.43592 2.48632 2.49679 Alpha virt. eigenvalues -- 2.51486 2.59299 2.61215 2.64242 2.72476 Alpha virt. eigenvalues -- 2.74750 2.77197 2.78120 2.79971 2.80293 Alpha virt. eigenvalues -- 2.80980 2.82574 2.84524 2.85705 2.87573 Alpha virt. eigenvalues -- 2.88849 2.90043 2.90307 2.92214 2.92834 Alpha virt. eigenvalues -- 2.95758 2.96719 2.99922 3.00131 3.01161 Alpha virt. eigenvalues -- 3.01528 3.02546 3.04850 3.06179 3.06959 Alpha virt. eigenvalues -- 3.08075 3.09198 3.11175 3.12582 3.13874 Alpha virt. eigenvalues -- 3.15651 3.16489 3.20392 3.22339 3.23462 Alpha virt. eigenvalues -- 3.25042 3.25231 3.26914 3.27694 3.28845 Alpha virt. eigenvalues -- 3.31599 3.33812 3.33952 3.36635 3.37873 Alpha virt. eigenvalues -- 3.38192 3.40092 3.44477 3.45550 3.46080 Alpha virt. eigenvalues -- 3.47377 3.48356 3.49003 3.50625 3.51449 Alpha virt. eigenvalues -- 3.52311 3.52985 3.54121 3.55450 3.57013 Alpha virt. eigenvalues -- 3.57908 3.59760 3.62120 3.65350 3.66224 Alpha virt. eigenvalues -- 3.68117 3.69133 3.69565 3.73320 3.74750 Alpha virt. eigenvalues -- 3.75625 3.78065 3.78384 3.86117 3.87255 Alpha virt. eigenvalues -- 3.88274 3.90907 3.92310 3.93202 3.94781 Alpha virt. eigenvalues -- 3.97303 3.99388 4.00914 4.01471 4.02267 Alpha virt. eigenvalues -- 4.04050 4.06694 4.08911 4.09775 4.10505 Alpha virt. eigenvalues -- 4.11310 4.12072 4.13418 4.13625 4.15113 Alpha virt. eigenvalues -- 4.17078 4.19327 4.19501 4.22582 4.24961 Alpha virt. eigenvalues -- 4.26762 4.27427 4.29761 4.32090 4.34275 Alpha virt. eigenvalues -- 4.35416 4.36575 4.39990 4.43184 4.45397 Alpha virt. eigenvalues -- 4.46455 4.52949 4.54265 4.59900 4.61102 Alpha virt. eigenvalues -- 4.61969 4.66927 4.67341 4.69519 4.72179 Alpha virt. eigenvalues -- 4.72642 4.75489 4.76285 4.81132 4.84280 Alpha virt. eigenvalues -- 4.89132 4.92784 4.95959 4.98218 5.00167 Alpha virt. eigenvalues -- 5.02344 5.08114 5.09223 5.10206 5.12185 Alpha virt. eigenvalues -- 5.16778 5.20050 5.23395 5.23601 5.25479 Alpha virt. eigenvalues -- 5.27525 5.29246 5.31626 5.34389 5.35315 Alpha virt. eigenvalues -- 5.36738 5.39433 5.39977 5.43819 5.45716 Alpha virt. eigenvalues -- 5.49440 5.53982 5.57764 5.59546 5.62613 Alpha virt. eigenvalues -- 5.64340 5.67067 5.68919 5.71196 5.71868 Alpha virt. eigenvalues -- 5.85638 5.91004 6.16218 6.22008 6.25024 Alpha virt. eigenvalues -- 6.40976 6.49366 6.57420 6.63875 6.69156 Alpha virt. eigenvalues -- 6.75896 6.81311 6.87317 6.89829 6.92174 Alpha virt. eigenvalues -- 7.09347 7.20986 7.23685 7.46800 7.61981 Alpha virt. eigenvalues -- 23.19897 23.65650 23.73236 23.83198 23.91780 Alpha virt. eigenvalues -- 44.44676 44.56030 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.732278 -0.221014 0.052721 0.002857 -0.004954 0.009166 2 C -0.221014 6.250824 -0.640373 -0.075491 -0.059553 -0.000030 3 C 0.052721 -0.640373 6.678559 0.372047 0.492119 -0.003853 4 H 0.002857 -0.075491 0.372047 0.377677 -0.003151 0.003811 5 H -0.004954 -0.059553 0.492119 -0.003151 0.476056 -0.002110 6 C 0.009166 -0.000030 -0.003853 0.003811 -0.002110 5.163791 7 O -0.003135 0.025498 -0.019739 0.001342 0.000637 0.095851 8 H 0.088959 0.102284 -0.116863 -0.007340 0.002064 -0.000206 9 C -0.001605 -0.009093 0.023480 -0.009403 0.002413 -0.077299 10 H 0.000938 -0.004042 0.003283 -0.000701 -0.000073 -0.023732 11 H -0.001654 0.014555 -0.043691 -0.004212 -0.002412 -0.071233 12 H 0.000040 -0.000928 0.003058 -0.000902 0.000202 -0.007222 13 C -0.021822 0.060472 -0.160054 0.005525 -0.015106 0.006072 14 H 0.011519 -0.076967 0.047915 0.000583 -0.001075 -0.004080 15 H 0.002244 -0.006219 -0.049165 -0.000060 -0.011716 0.000169 16 H -0.004845 -0.063942 -0.013221 0.001172 -0.000574 0.001297 17 H 0.000122 0.021083 -0.016693 -0.000298 -0.001580 0.381926 7 8 9 10 11 12 1 O -0.003135 0.088959 -0.001605 0.000938 -0.001654 0.000040 2 C 0.025498 0.102284 -0.009093 -0.004042 0.014555 -0.000928 3 C -0.019739 -0.116863 0.023480 0.003283 -0.043691 0.003058 4 H 0.001342 -0.007340 -0.009403 -0.000701 -0.004212 -0.000902 5 H 0.000637 0.002064 0.002413 -0.000073 -0.002412 0.000202 6 C 0.095851 -0.000206 -0.077299 -0.023732 -0.071233 -0.007222 7 O 8.590017 -0.017960 -0.015841 -0.012117 0.007065 -0.003601 8 H -0.017960 0.581957 0.005901 -0.000455 0.001187 -0.000276 9 C -0.015841 0.005901 5.954133 0.410219 0.415841 0.339941 10 H -0.012117 -0.000455 0.410219 0.359264 -0.002841 0.021950 11 H 0.007065 0.001187 0.415841 -0.002841 0.443949 0.014933 12 H -0.003601 -0.000276 0.339941 0.021950 0.014933 0.295049 13 C 0.001059 -0.012310 -0.000611 -0.000164 0.000574 -0.000082 14 H 0.001172 -0.010642 -0.000391 0.000075 -0.000450 0.000022 15 H -0.000426 -0.001346 -0.000032 -0.000014 0.000133 -0.000006 16 H -0.000077 0.005437 0.000184 0.000002 -0.000020 -0.000005 17 H -0.033121 0.002202 -0.080302 -0.006287 -0.005989 0.001992 13 14 15 16 17 1 O -0.021822 0.011519 0.002244 -0.004845 0.000122 2 C 0.060472 -0.076967 -0.006219 -0.063942 0.021083 3 C -0.160054 0.047915 -0.049165 -0.013221 -0.016693 4 H 0.005525 0.000583 -0.000060 0.001172 -0.000298 5 H -0.015106 -0.001075 -0.011716 -0.000574 -0.001580 6 C 0.006072 -0.004080 0.000169 0.001297 0.381926 7 O 0.001059 0.001172 -0.000426 -0.000077 -0.033121 8 H -0.012310 -0.010642 -0.001346 0.005437 0.002202 9 C -0.000611 -0.000391 -0.000032 0.000184 -0.080302 10 H -0.000164 0.000075 -0.000014 0.000002 -0.006287 11 H 0.000574 -0.000450 0.000133 -0.000020 -0.005989 12 H -0.000082 0.000022 -0.000006 -0.000005 0.001992 13 C 5.966513 0.394899 0.417676 0.426886 -0.001007 14 H 0.394899 0.389666 0.002766 0.007668 0.000977 15 H 0.417676 0.002766 0.366755 0.019118 -0.000197 16 H 0.426886 0.007668 0.019118 0.353916 -0.000460 17 H -0.001007 0.000977 -0.000197 -0.000460 0.485912 Mulliken charges: 1 1 O -0.641815 2 C 0.682936 3 C -0.609530 4 H 0.336545 5 H 0.128812 6 C 0.527682 7 O -0.616624 8 H 0.377407 9 C -0.957534 10 H 0.254697 11 H 0.234264 12 H 0.335835 13 C -1.068518 14 H 0.236341 15 H 0.260319 16 H 0.267464 17 H 0.251721 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.264408 2 C 0.682936 3 C -0.144174 6 C 0.779403 7 O -0.616624 9 C -0.132739 13 C -0.304395 APT charges: 1 1 O -0.757513 2 C 0.646712 3 C -0.803197 4 H 0.377101 5 H 0.425411 6 C 0.469594 7 O -0.526499 8 H 0.588423 9 C -1.771869 10 H 0.446283 11 H 0.168714 12 H 0.864793 13 C -1.980213 14 H 0.351713 15 H 0.428873 16 H 0.713262 17 H 0.358412 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.169089 2 C 0.646712 3 C -0.000685 6 C 0.828006 7 O -0.526499 9 C -0.292078 13 C -0.486365 Electronic spatial extent (au): = 1080.4872 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7554 Y= -3.5258 Z= 1.1295 Tot= 4.0974 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2471 YY= -49.8556 ZZ= -43.0459 XY= 0.7186 XZ= -0.0134 YZ= -0.8686 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1357 YY= -5.4728 ZZ= 1.3370 XY= 0.7186 XZ= -0.0134 YZ= -0.8686 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.5558 YYY= -56.2687 ZZZ= 10.3503 XYY= 2.9375 XXY= -26.7718 XXZ= 9.9866 XZZ= -7.4950 YZZ= -11.2951 YYZ= -1.4556 XYZ= -1.1596 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -886.0376 YYYY= -319.7491 ZZZZ= -157.7665 XXXY= 35.5294 XXXZ= 10.0338 YYYX= 41.3481 YYYZ= -15.7773 ZZZX= 26.4374 ZZZY= -11.6278 XXYY= -236.9266 XXZZ= -182.1628 YYZZ= -77.8186 XXYZ= -2.2047 YYXZ= 5.4495 ZZXY= 11.7409 N-N= 3.006343681967D+02 E-N=-1.411746212724D+03 KE= 3.453069045572D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.858 7.095 90.732 7.564 1.480 79.766 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000030957 -0.000112649 0.000277496 2 6 0.000051331 -0.000024602 0.000088230 3 6 0.000093759 -0.000015782 0.000016315 4 1 0.000052996 0.000006271 0.000096107 5 1 0.000174648 0.000048262 -0.000132923 6 6 -0.000132427 0.000368054 -0.000278475 7 8 -0.000160470 -0.000285516 -0.000363283 8 1 -0.000051872 -0.000053431 0.000300489 9 6 -0.000158446 0.000070520 0.000043789 10 1 -0.000325100 -0.000123089 0.000176612 11 1 0.000020751 0.000116531 0.000000836 12 1 0.000081267 -0.000086181 0.000181332 13 6 0.000131252 -0.000082191 -0.000011512 14 1 0.000143180 -0.000263020 -0.000019090 15 1 0.000212140 -0.000018113 -0.000200035 16 1 0.000063864 0.000043725 0.000014457 17 1 -0.000165915 0.000411212 -0.000190346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411212 RMS 0.000167022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 40 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 3.49711 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.398002 1.497261 -0.233985 2 6 0 1.419882 0.140837 -0.334832 3 6 0 0.565179 -0.561825 -1.077137 4 1 0 -0.196596 -0.078338 -1.674619 5 1 0 0.630506 -1.638622 -1.101877 6 6 0 -1.634795 0.715665 0.618794 7 8 0 -1.452760 1.792666 0.100879 8 1 0 0.550331 1.839855 -0.547402 9 6 0 -2.593950 -0.305199 0.103750 10 1 0 -2.936281 -0.040229 -0.893259 11 1 0 -2.122283 -1.287577 0.104108 12 1 0 -3.446055 -0.353205 0.786062 13 6 0 2.515886 -0.442235 0.492671 14 1 0 2.387631 -0.145163 1.534441 15 1 0 2.522612 -1.526317 0.424290 16 1 0 3.479850 -0.055770 0.159160 17 1 0 -1.087159 0.448194 1.538957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360343 0.000000 3 C 2.375781 1.332392 0.000000 4 H 2.664711 2.110940 1.082148 0.000000 5 H 3.343060 2.092355 1.079061 1.856506 0.000000 6 C 3.245918 3.251289 3.057458 2.821100 3.692556 7 O 2.885523 3.342223 3.317141 2.868972 4.190508 8 H 0.966513 1.920408 2.459453 2.346910 3.523305 9 C 4.393019 4.062284 3.382373 2.993555 3.691703 10 H 4.645915 4.395540 3.544868 2.849184 3.914121 11 H 4.501338 3.844472 3.023989 2.886937 3.025802 12 H 5.284848 5.017751 4.427757 4.085277 4.672789 13 C 2.353580 1.491965 2.506762 3.491006 2.743827 14 H 2.608496 2.124268 3.211741 4.120772 3.502582 15 H 3.292430 2.138149 2.648787 3.727754 2.433488 16 H 2.626891 2.127476 3.206218 4.108468 3.494911 17 H 3.227986 3.144966 3.254891 3.376006 3.778781 6 7 8 9 10 6 C 0.000000 7 O 1.208844 0.000000 8 H 2.720035 2.105912 0.000000 9 C 1.492452 2.388171 3.861575 0.000000 10 H 2.133435 2.559033 3.976279 1.086934 0.000000 11 H 2.124977 3.152169 4.165113 1.089741 1.792543 12 H 2.109769 3.007900 4.749604 1.092674 1.782679 13 C 4.311009 4.571481 3.186392 5.126448 5.639905 14 H 4.214184 4.534190 3.413215 5.185426 5.852245 15 H 4.727404 5.188817 4.020596 5.270018 5.808950 16 H 5.192877 5.267899 3.560156 6.079172 6.501889 17 H 1.103696 2.002333 2.995161 2.213107 3.094105 11 12 13 14 15 11 H 0.000000 12 H 1.757977 0.000000 13 C 4.730560 5.969820 0.000000 14 H 4.867267 5.885172 1.090865 0.000000 15 H 4.662035 6.093608 1.086257 1.777144 0.000000 16 H 5.736225 6.960578 1.090785 1.758503 1.774572 17 H 2.478543 2.602591 3.856101 3.525090 4.262819 16 17 16 H 0.000000 17 H 4.797437 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1438815 1.3636879 1.1826952 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 300.5278579476 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.398002 1.497261 -0.233985 2 C 2 1.9255 1.100 1.419882 0.140837 -0.334832 3 C 3 1.9255 1.100 0.565179 -0.561825 -1.077137 4 H 4 1.4430 1.100 -0.196596 -0.078338 -1.674619 5 H 5 1.4430 1.100 0.630506 -1.638622 -1.101877 6 C 6 1.9255 1.100 -1.634795 0.715665 0.618794 7 O 7 1.7500 1.100 -1.452760 1.792666 0.100879 8 H 8 1.4430 1.100 0.550331 1.839855 -0.547402 9 C 9 1.9255 1.100 -2.593950 -0.305199 0.103750 10 H 10 1.4430 1.100 -2.936281 -0.040229 -0.893259 11 H 11 1.4430 1.100 -2.122283 -1.287577 0.104108 12 H 12 1.4430 1.100 -3.446055 -0.353205 0.786062 13 C 13 1.9255 1.100 2.515886 -0.442235 0.492671 14 H 14 1.4430 1.100 2.387631 -0.145163 1.534441 15 H 15 1.4430 1.100 2.522612 -1.526317 0.424290 16 H 16 1.4430 1.100 3.479850 -0.055770 0.159160 17 H 17 1.4430 1.100 -1.087159 0.448194 1.538957 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.32D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002039 0.000055 -0.001743 Rot= 0.999999 0.000960 0.001040 0.000094 Ang= 0.16 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5888403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1395. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1381 1171. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1395. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1373 949. Error on total polarization charges = 0.01170 SCF Done: E(RM062X) = -346.964375841 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.98023008D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64942 -19.63835 -10.64180 -10.60416 -10.54207 Alpha occ. eigenvalues -- -10.53341 -10.51799 -1.18922 -1.17952 -0.88004 Alpha occ. eigenvalues -- -0.85258 -0.78972 -0.67657 -0.67116 -0.57603 Alpha occ. eigenvalues -- -0.56501 -0.54563 -0.52492 -0.52393 -0.50829 Alpha occ. eigenvalues -- -0.46804 -0.46364 -0.45082 -0.44237 -0.43256 Alpha occ. eigenvalues -- -0.42251 -0.34509 -0.29340 Alpha virt. eigenvalues -- 0.00448 0.01463 0.03009 0.03419 0.03686 Alpha virt. eigenvalues -- 0.05785 0.05986 0.06206 0.07451 0.07829 Alpha virt. eigenvalues -- 0.08329 0.09461 0.10368 0.10579 0.12065 Alpha virt. eigenvalues -- 0.12293 0.13309 0.14365 0.14779 0.15464 Alpha virt. eigenvalues -- 0.16514 0.16747 0.18109 0.18474 0.19190 Alpha virt. eigenvalues -- 0.19329 0.20468 0.21248 0.22008 0.22860 Alpha virt. eigenvalues -- 0.24452 0.24869 0.25249 0.25732 0.26195 Alpha virt. eigenvalues -- 0.26487 0.27051 0.27486 0.28345 0.28425 Alpha virt. eigenvalues -- 0.28558 0.29613 0.29928 0.30186 0.30474 Alpha virt. eigenvalues -- 0.31050 0.31535 0.32050 0.32397 0.33175 Alpha virt. eigenvalues -- 0.33570 0.34254 0.35297 0.35953 0.36238 Alpha virt. eigenvalues -- 0.36737 0.36861 0.38336 0.38651 0.39090 Alpha virt. eigenvalues -- 0.39768 0.39961 0.40444 0.40942 0.41586 Alpha virt. eigenvalues -- 0.42014 0.43187 0.43380 0.44554 0.44876 Alpha virt. eigenvalues -- 0.45758 0.46089 0.46887 0.47251 0.47771 Alpha virt. eigenvalues -- 0.48359 0.49701 0.50020 0.50729 0.51135 Alpha virt. eigenvalues -- 0.52014 0.52357 0.53592 0.54093 0.55422 Alpha virt. eigenvalues -- 0.55921 0.56919 0.57608 0.57819 0.59633 Alpha virt. eigenvalues -- 0.59661 0.61131 0.62034 0.62714 0.64389 Alpha virt. eigenvalues -- 0.64965 0.66021 0.67516 0.67646 0.68682 Alpha virt. eigenvalues -- 0.69643 0.70106 0.70941 0.71838 0.72140 Alpha virt. eigenvalues -- 0.73145 0.73813 0.74399 0.74768 0.75520 Alpha virt. eigenvalues -- 0.75716 0.76521 0.77966 0.78414 0.78958 Alpha virt. eigenvalues -- 0.79696 0.80801 0.81521 0.82024 0.83723 Alpha virt. eigenvalues -- 0.84955 0.85789 0.87393 0.89089 0.91416 Alpha virt. eigenvalues -- 0.92069 0.93897 0.94408 0.97400 0.98044 Alpha virt. eigenvalues -- 0.98866 1.00060 1.02162 1.03807 1.04860 Alpha virt. eigenvalues -- 1.06330 1.06627 1.07522 1.09683 1.10822 Alpha virt. eigenvalues -- 1.11179 1.13563 1.14823 1.18444 1.18876 Alpha virt. eigenvalues -- 1.19473 1.20514 1.22150 1.23196 1.23653 Alpha virt. eigenvalues -- 1.25544 1.26865 1.27060 1.28363 1.28786 Alpha virt. eigenvalues -- 1.30148 1.30732 1.33340 1.34391 1.35147 Alpha virt. eigenvalues -- 1.37397 1.38123 1.39348 1.41527 1.42023 Alpha virt. eigenvalues -- 1.43678 1.45759 1.46441 1.47945 1.50545 Alpha virt. eigenvalues -- 1.52982 1.56262 1.58776 1.59884 1.60519 Alpha virt. eigenvalues -- 1.60828 1.62860 1.63118 1.64937 1.65386 Alpha virt. eigenvalues -- 1.66755 1.67056 1.67884 1.69879 1.71066 Alpha virt. eigenvalues -- 1.72617 1.78382 1.83267 1.86071 1.87279 Alpha virt. eigenvalues -- 1.88084 1.89731 1.90994 1.91657 1.94779 Alpha virt. eigenvalues -- 1.97688 2.00725 2.04968 2.07180 2.09088 Alpha virt. eigenvalues -- 2.11015 2.11104 2.13504 2.17607 2.20238 Alpha virt. eigenvalues -- 2.21971 2.24186 2.28307 2.29203 2.31877 Alpha virt. eigenvalues -- 2.35511 2.36915 2.43579 2.48632 2.49806 Alpha virt. eigenvalues -- 2.51654 2.59315 2.61250 2.64281 2.72440 Alpha virt. eigenvalues -- 2.74640 2.77126 2.77913 2.79911 2.80238 Alpha virt. eigenvalues -- 2.81013 2.82515 2.84541 2.85774 2.87572 Alpha virt. eigenvalues -- 2.88825 2.90005 2.90260 2.92177 2.92831 Alpha virt. eigenvalues -- 2.95858 2.96692 2.99964 3.00131 3.01232 Alpha virt. eigenvalues -- 3.01344 3.02524 3.04841 3.06046 3.06918 Alpha virt. eigenvalues -- 3.07980 3.09147 3.11200 3.12532 3.13895 Alpha virt. eigenvalues -- 3.15734 3.16362 3.20385 3.22415 3.23467 Alpha virt. eigenvalues -- 3.24985 3.25251 3.27015 3.27771 3.28738 Alpha virt. eigenvalues -- 3.31681 3.33695 3.33947 3.36637 3.37825 Alpha virt. eigenvalues -- 3.38239 3.39872 3.44363 3.45602 3.45914 Alpha virt. eigenvalues -- 3.47436 3.48294 3.48941 3.50632 3.51445 Alpha virt. eigenvalues -- 3.52359 3.52924 3.54135 3.55416 3.56990 Alpha virt. eigenvalues -- 3.57875 3.59746 3.62282 3.65349 3.66064 Alpha virt. eigenvalues -- 3.68094 3.69126 3.69455 3.73241 3.74681 Alpha virt. eigenvalues -- 3.75708 3.77990 3.78439 3.86128 3.87312 Alpha virt. eigenvalues -- 3.88375 3.90882 3.92284 3.93193 3.94790 Alpha virt. eigenvalues -- 3.97414 3.99365 4.00876 4.01437 4.02172 Alpha virt. eigenvalues -- 4.04039 4.06703 4.08818 4.09732 4.10475 Alpha virt. eigenvalues -- 4.11324 4.12056 4.13426 4.13612 4.15109 Alpha virt. eigenvalues -- 4.17057 4.19273 4.19527 4.22559 4.24890 Alpha virt. eigenvalues -- 4.26509 4.27429 4.29761 4.32018 4.34361 Alpha virt. eigenvalues -- 4.35431 4.36599 4.40009 4.43219 4.45216 Alpha virt. eigenvalues -- 4.46449 4.52920 4.54212 4.59891 4.61080 Alpha virt. eigenvalues -- 4.62088 4.66899 4.67207 4.69534 4.72051 Alpha virt. eigenvalues -- 4.72548 4.75471 4.76360 4.81132 4.84288 Alpha virt. eigenvalues -- 4.89155 4.92712 4.95963 4.98283 5.00162 Alpha virt. eigenvalues -- 5.02487 5.08179 5.09066 5.10149 5.12216 Alpha virt. eigenvalues -- 5.16769 5.20058 5.23481 5.23619 5.25576 Alpha virt. eigenvalues -- 5.27536 5.29168 5.31686 5.34439 5.35281 Alpha virt. eigenvalues -- 5.36782 5.39374 5.39983 5.43935 5.45724 Alpha virt. eigenvalues -- 5.49436 5.54044 5.57699 5.59520 5.62579 Alpha virt. eigenvalues -- 5.64323 5.67207 5.68921 5.71230 5.71880 Alpha virt. eigenvalues -- 5.85646 5.91047 6.16145 6.22074 6.25087 Alpha virt. eigenvalues -- 6.40974 6.49011 6.57799 6.63937 6.69099 Alpha virt. eigenvalues -- 6.75937 6.81354 6.87295 6.89719 6.92270 Alpha virt. eigenvalues -- 7.09357 7.21055 7.23682 7.46815 7.62101 Alpha virt. eigenvalues -- 23.19841 23.65568 23.73188 23.83156 23.91763 Alpha virt. eigenvalues -- 44.44707 44.55966 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.731247 -0.215477 0.050630 0.002315 -0.004994 0.008776 2 C -0.215477 6.234261 -0.629746 -0.074238 -0.058450 0.001175 3 C 0.050630 -0.629746 6.664548 0.371764 0.492231 -0.001863 4 H 0.002315 -0.074238 0.371764 0.379818 -0.003480 0.003577 5 H -0.004994 -0.058450 0.492231 -0.003480 0.476034 -0.002034 6 C 0.008776 0.001175 -0.001863 0.003577 -0.002034 5.168013 7 O -0.002869 0.025613 -0.019415 0.001975 0.000637 0.093187 8 H 0.087343 0.101680 -0.117595 -0.007174 0.002081 0.000185 9 C -0.001746 -0.008913 0.022626 -0.009298 0.002102 -0.077545 10 H 0.000911 -0.003885 0.003263 -0.000539 -0.000107 -0.023357 11 H -0.001647 0.014351 -0.043173 -0.004162 -0.002229 -0.071171 12 H 0.000042 -0.000987 0.003043 -0.000848 0.000204 -0.007582 13 C -0.021605 0.057422 -0.157532 0.005512 -0.014804 0.005574 14 H 0.011730 -0.076795 0.047664 0.000534 -0.001059 -0.003834 15 H 0.002318 -0.006392 -0.049231 -0.000034 -0.011721 0.000121 16 H -0.005357 -0.063210 -0.013889 0.001116 -0.000622 0.001282 17 H 0.000488 0.020156 -0.017560 -0.000235 -0.001511 0.380528 7 8 9 10 11 12 1 O -0.002869 0.087343 -0.001746 0.000911 -0.001647 0.000042 2 C 0.025613 0.101680 -0.008913 -0.003885 0.014351 -0.000987 3 C -0.019415 -0.117595 0.022626 0.003263 -0.043173 0.003043 4 H 0.001975 -0.007174 -0.009298 -0.000539 -0.004162 -0.000848 5 H 0.000637 0.002081 0.002102 -0.000107 -0.002229 0.000204 6 C 0.093187 0.000185 -0.077545 -0.023357 -0.071171 -0.007582 7 O 8.593688 -0.019857 -0.015055 -0.012706 0.007218 -0.003796 8 H -0.019857 0.584481 0.005988 -0.000430 0.001211 -0.000287 9 C -0.015055 0.005988 5.957391 0.410367 0.414518 0.339549 10 H -0.012706 -0.000430 0.410367 0.358360 -0.003036 0.022284 11 H 0.007218 0.001211 0.414518 -0.003036 0.444317 0.015087 12 H -0.003796 -0.000287 0.339549 0.022284 0.015087 0.294952 13 C 0.001161 -0.012697 -0.000738 -0.000152 0.000560 -0.000081 14 H 0.001098 -0.010683 -0.000356 0.000072 -0.000437 0.000020 15 H -0.000419 -0.001369 -0.000042 -0.000015 0.000129 -0.000006 16 H -0.000080 0.005569 0.000177 0.000002 -0.000017 -0.000005 17 H -0.032747 0.002286 -0.081650 -0.006323 -0.005406 0.002109 13 14 15 16 17 1 O -0.021605 0.011730 0.002318 -0.005357 0.000488 2 C 0.057422 -0.076795 -0.006392 -0.063210 0.020156 3 C -0.157532 0.047664 -0.049231 -0.013889 -0.017560 4 H 0.005512 0.000534 -0.000034 0.001116 -0.000235 5 H -0.014804 -0.001059 -0.011721 -0.000622 -0.001511 6 C 0.005574 -0.003834 0.000121 0.001282 0.380528 7 O 0.001161 0.001098 -0.000419 -0.000080 -0.032747 8 H -0.012697 -0.010683 -0.001369 0.005569 0.002286 9 C -0.000738 -0.000356 -0.000042 0.000177 -0.081650 10 H -0.000152 0.000072 -0.000015 0.000002 -0.006323 11 H 0.000560 -0.000437 0.000129 -0.000017 -0.005406 12 H -0.000081 0.000020 -0.000006 -0.000005 0.002109 13 C 5.966521 0.395620 0.417449 0.427094 -0.000598 14 H 0.395620 0.389331 0.002912 0.007614 0.000856 15 H 0.417449 0.002912 0.366592 0.019002 -0.000155 16 H 0.427094 0.007614 0.019002 0.354434 -0.000445 17 H -0.000598 0.000856 -0.000155 -0.000445 0.486807 Mulliken charges: 1 1 O -0.642104 2 C 0.683434 3 C -0.605764 4 H 0.333398 5 H 0.127722 6 C 0.524968 7 O -0.617634 8 H 0.379268 9 C -0.957373 10 H 0.255292 11 H 0.233889 12 H 0.336303 13 C -1.068705 14 H 0.235713 15 H 0.260861 16 H 0.267333 17 H 0.253399 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.262836 2 C 0.683434 3 C -0.144644 6 C 0.778367 7 O -0.617634 9 C -0.131890 13 C -0.304797 Electronic spatial extent (au): = 1082.9086 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7683 Y= -3.5127 Z= 1.1671 Tot= 4.1022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1907 YY= -49.8337 ZZ= -43.0745 XY= 0.6971 XZ= -0.1107 YZ= -0.7500 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1756 YY= -5.4674 ZZ= 1.2918 XY= 0.6971 XZ= -0.1107 YZ= -0.7500 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.5467 YYY= -56.2255 ZZZ= 10.5883 XYY= 2.9743 XXY= -26.7816 XXZ= 10.1058 XZZ= -7.4658 YZZ= -11.3470 YYZ= -1.1943 XYZ= -1.3339 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -889.7888 YYYY= -320.0196 ZZZZ= -156.8005 XXXY= 36.5690 XXXZ= 9.0359 YYYX= 42.1985 YYYZ= -14.9378 ZZZX= 25.5614 ZZZY= -11.2167 XXYY= -237.5215 XXZZ= -182.5890 YYZZ= -77.6696 XXYZ= -1.9940 YYXZ= 4.7579 ZZXY= 12.0375 N-N= 3.005278579476D+02 E-N=-1.411531744213D+03 KE= 3.453078366842D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.792 7.084 90.615 7.569 1.449 79.879 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000042180 -0.000081479 0.000279529 2 6 0.000049556 -0.000028330 0.000091104 3 6 0.000089646 -0.000009097 0.000011404 4 1 0.000047358 0.000011422 0.000088473 5 1 0.000175959 0.000027932 -0.000135117 6 6 -0.000123471 0.000250459 -0.000251492 7 8 -0.000133253 -0.000140456 -0.000411337 8 1 -0.000056153 -0.000055297 0.000304323 9 6 -0.000141593 0.000038292 0.000053949 10 1 -0.000335415 -0.000110392 0.000137106 11 1 0.000009173 0.000099528 0.000014850 12 1 0.000055958 -0.000069070 0.000203289 13 6 0.000122851 -0.000076447 -0.000016950 14 1 0.000134914 -0.000249324 0.000000312 15 1 0.000205312 -0.000039300 -0.000192104 16 1 0.000069456 0.000049469 0.000008015 17 1 -0.000128120 0.000382092 -0.000185352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411337 RMS 0.000155105 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 40 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 3.59703 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.395807 1.494704 -0.220179 2 6 0 1.422302 0.139049 -0.330441 3 6 0 0.569516 -0.561900 -1.076655 4 1 0 -0.194486 -0.077546 -1.670519 5 1 0 0.639260 -1.638262 -1.108621 6 6 0 -1.640981 0.722643 0.608568 7 8 0 -1.458293 1.793124 0.077203 8 1 0 0.547437 1.837120 -0.532295 9 6 0 -2.600187 -0.304362 0.106404 10 1 0 -2.953307 -0.044957 -0.888345 11 1 0 -2.121813 -1.283671 0.105274 12 1 0 -3.445043 -0.356490 0.797340 13 6 0 2.521685 -0.445799 0.491409 14 1 0 2.393911 -0.156929 1.535561 15 1 0 2.532634 -1.529350 0.415001 16 1 0 3.483631 -0.053099 0.159261 17 1 0 -1.092074 0.465725 1.531034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360390 0.000000 3 C 2.376116 1.332444 0.000000 4 H 2.665425 2.111096 1.082114 0.000000 5 H 3.343227 2.092260 1.079093 1.856528 0.000000 6 C 3.241139 3.256688 3.062078 2.815473 3.704336 7 O 2.885027 3.346635 3.315047 2.855021 4.192889 8 H 0.966642 1.920828 2.460104 2.347754 3.524041 9 C 4.394459 4.070364 3.393077 2.999383 3.708044 10 H 4.661737 4.414869 3.565525 2.867743 3.936201 11 H 4.494323 3.843791 3.026741 2.884920 3.036906 12 H 5.281675 5.020806 4.435170 4.090752 4.685846 13 C 2.353616 1.492021 2.506645 3.491006 2.743281 14 H 2.608970 2.124521 3.211868 4.121292 3.502120 15 H 3.292526 2.138241 2.648553 3.727507 2.432725 16 H 2.626533 2.127394 3.206000 4.108191 3.494383 17 H 3.211712 3.145455 3.258364 3.369087 3.793686 6 7 8 9 10 6 C 0.000000 7 O 1.208989 0.000000 8 H 2.707915 2.096754 0.000000 9 C 1.492309 2.388351 3.860236 0.000000 10 H 2.133579 2.558494 3.990513 1.086973 0.000000 11 H 2.123629 3.147652 4.155807 1.089903 1.792505 12 H 2.110640 3.014401 4.745498 1.092653 1.783366 13 C 4.325132 4.585255 3.187058 5.138269 5.660382 14 H 4.232412 4.557301 3.414927 5.196657 5.872018 15 H 4.746367 5.203887 4.021380 5.285989 5.830753 16 H 5.202432 5.276162 3.559833 6.089234 6.521634 17 H 1.103743 2.002431 2.970867 2.212919 3.094896 11 12 13 14 15 11 H 0.000000 12 H 1.757714 0.000000 13 C 4.734258 5.975233 0.000000 14 H 4.868987 5.888818 1.090883 0.000000 15 H 4.671206 6.103639 1.086297 1.777200 0.000000 16 H 5.739183 6.964604 1.090814 1.758542 1.774575 17 H 2.480634 2.598232 3.869231 3.541159 4.285366 16 17 16 H 0.000000 17 H 4.804999 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1569863 1.3590474 1.1787966 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 300.4181397224 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.395807 1.494704 -0.220179 2 C 2 1.9255 1.100 1.422302 0.139049 -0.330441 3 C 3 1.9255 1.100 0.569516 -0.561900 -1.076655 4 H 4 1.4430 1.100 -0.194486 -0.077546 -1.670519 5 H 5 1.4430 1.100 0.639260 -1.638262 -1.108621 6 C 6 1.9255 1.100 -1.640981 0.722643 0.608568 7 O 7 1.7500 1.100 -1.458293 1.793124 0.077203 8 H 8 1.4430 1.100 0.547437 1.837120 -0.532295 9 C 9 1.9255 1.100 -2.600187 -0.304362 0.106404 10 H 10 1.4430 1.100 -2.953307 -0.044957 -0.888345 11 H 11 1.4430 1.100 -2.121813 -1.283671 0.105274 12 H 12 1.4430 1.100 -3.445043 -0.356490 0.797340 13 C 13 1.9255 1.100 2.521685 -0.445799 0.491409 14 H 14 1.4430 1.100 2.393911 -0.156929 1.535561 15 H 15 1.4430 1.100 2.532634 -1.529350 0.415001 16 H 16 1.4430 1.100 3.483631 -0.053099 0.159261 17 H 17 1.4430 1.100 -1.092074 0.465725 1.531034 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.33D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002058 0.000036 -0.001743 Rot= 0.999999 0.000946 0.001050 0.000084 Ang= 0.16 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5905227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1390. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 1402 1238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1390. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1388 216. Error on total polarization charges = 0.01169 SCF Done: E(RM062X) = -346.964483108 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.97782930D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64928 -19.63872 -10.64209 -10.60413 -10.54224 Alpha occ. eigenvalues -- -10.53338 -10.51790 -1.18945 -1.17943 -0.87997 Alpha occ. eigenvalues -- -0.85280 -0.78963 -0.67658 -0.67133 -0.57629 Alpha occ. eigenvalues -- -0.56494 -0.54564 -0.52514 -0.52384 -0.50837 Alpha occ. eigenvalues -- -0.46813 -0.46365 -0.45075 -0.44250 -0.43261 Alpha occ. eigenvalues -- -0.42242 -0.34543 -0.29332 Alpha virt. eigenvalues -- 0.00421 0.01460 0.03012 0.03425 0.03689 Alpha virt. eigenvalues -- 0.05798 0.05977 0.06199 0.07466 0.07823 Alpha virt. eigenvalues -- 0.08335 0.09448 0.10371 0.10590 0.12042 Alpha virt. eigenvalues -- 0.12306 0.13333 0.14358 0.14782 0.15491 Alpha virt. eigenvalues -- 0.16495 0.16734 0.18078 0.18506 0.19159 Alpha virt. eigenvalues -- 0.19337 0.20440 0.21251 0.22031 0.22826 Alpha virt. eigenvalues -- 0.24433 0.24852 0.25223 0.25736 0.26202 Alpha virt. eigenvalues -- 0.26511 0.27045 0.27509 0.28358 0.28429 Alpha virt. eigenvalues -- 0.28530 0.29612 0.29902 0.30178 0.30489 Alpha virt. eigenvalues -- 0.31039 0.31537 0.32041 0.32340 0.33173 Alpha virt. eigenvalues -- 0.33607 0.34242 0.35297 0.35918 0.36203 Alpha virt. eigenvalues -- 0.36715 0.36835 0.38301 0.38662 0.39068 Alpha virt. eigenvalues -- 0.39688 0.40010 0.40441 0.40939 0.41554 Alpha virt. eigenvalues -- 0.42037 0.43188 0.43371 0.44554 0.44861 Alpha virt. eigenvalues -- 0.45763 0.46092 0.46863 0.47197 0.47754 Alpha virt. eigenvalues -- 0.48312 0.49684 0.50004 0.50719 0.51070 Alpha virt. eigenvalues -- 0.52016 0.52306 0.53614 0.54135 0.55464 Alpha virt. eigenvalues -- 0.55884 0.56841 0.57601 0.57813 0.59650 Alpha virt. eigenvalues -- 0.59742 0.61169 0.62134 0.62662 0.64406 Alpha virt. eigenvalues -- 0.64883 0.66063 0.67459 0.67644 0.68691 Alpha virt. eigenvalues -- 0.69610 0.70101 0.70991 0.71815 0.72114 Alpha virt. eigenvalues -- 0.73169 0.73835 0.74348 0.74762 0.75489 Alpha virt. eigenvalues -- 0.75654 0.76493 0.77983 0.78440 0.78946 Alpha virt. eigenvalues -- 0.79678 0.80815 0.81499 0.82060 0.83750 Alpha virt. eigenvalues -- 0.84973 0.85764 0.87272 0.89042 0.91458 Alpha virt. eigenvalues -- 0.91968 0.93786 0.94459 0.97419 0.98095 Alpha virt. eigenvalues -- 0.98929 1.00082 1.02086 1.03765 1.04972 Alpha virt. eigenvalues -- 1.06425 1.06645 1.07510 1.09637 1.10870 Alpha virt. eigenvalues -- 1.11218 1.13482 1.14758 1.18377 1.18763 Alpha virt. eigenvalues -- 1.19303 1.20435 1.22069 1.23320 1.23553 Alpha virt. eigenvalues -- 1.25528 1.26901 1.27077 1.28325 1.28743 Alpha virt. eigenvalues -- 1.30042 1.30674 1.33412 1.34381 1.35089 Alpha virt. eigenvalues -- 1.37423 1.38120 1.39384 1.41504 1.41967 Alpha virt. eigenvalues -- 1.43576 1.45700 1.46404 1.48093 1.50395 Alpha virt. eigenvalues -- 1.53002 1.56237 1.58802 1.59920 1.60540 Alpha virt. eigenvalues -- 1.60793 1.62878 1.63082 1.64957 1.65365 Alpha virt. eigenvalues -- 1.66700 1.66985 1.67829 1.69854 1.71032 Alpha virt. eigenvalues -- 1.72673 1.78373 1.83235 1.86085 1.87187 Alpha virt. eigenvalues -- 1.88029 1.89678 1.90943 1.91633 1.94809 Alpha virt. eigenvalues -- 1.97792 2.00697 2.04988 2.07188 2.09092 Alpha virt. eigenvalues -- 2.10994 2.11166 2.13661 2.17539 2.20113 Alpha virt. eigenvalues -- 2.21951 2.24133 2.28300 2.29083 2.31719 Alpha virt. eigenvalues -- 2.35515 2.37144 2.43564 2.48614 2.49906 Alpha virt. eigenvalues -- 2.51831 2.59310 2.61285 2.64326 2.72403 Alpha virt. eigenvalues -- 2.74528 2.77047 2.77751 2.79827 2.80199 Alpha virt. eigenvalues -- 2.81046 2.82456 2.84553 2.85813 2.87576 Alpha virt. eigenvalues -- 2.88800 2.89943 2.90212 2.92120 2.92835 Alpha virt. eigenvalues -- 2.95963 2.96658 2.99977 3.00142 3.01136 Alpha virt. eigenvalues -- 3.01363 3.02493 3.04820 3.05904 3.06872 Alpha virt. eigenvalues -- 3.07881 3.09108 3.11207 3.12472 3.13911 Alpha virt. eigenvalues -- 3.15829 3.16241 3.20381 3.22470 3.23481 Alpha virt. eigenvalues -- 3.24814 3.25379 3.27096 3.27828 3.28643 Alpha virt. eigenvalues -- 3.31748 3.33585 3.33955 3.36630 3.37769 Alpha virt. eigenvalues -- 3.38296 3.39620 3.44240 3.45651 3.45735 Alpha virt. eigenvalues -- 3.47496 3.48234 3.48876 3.50626 3.51438 Alpha virt. eigenvalues -- 3.52392 3.52869 3.54151 3.55383 3.56963 Alpha virt. eigenvalues -- 3.57837 3.59725 3.62407 3.65371 3.65895 Alpha virt. eigenvalues -- 3.68066 3.69120 3.69355 3.73152 3.74587 Alpha virt. eigenvalues -- 3.75787 3.77883 3.78505 3.86114 3.87364 Alpha virt. eigenvalues -- 3.88472 3.90851 3.92219 3.93175 3.94802 Alpha virt. eigenvalues -- 3.97509 3.99336 4.00790 4.01389 4.02124 Alpha virt. eigenvalues -- 4.04010 4.06720 4.08700 4.09680 4.10453 Alpha virt. eigenvalues -- 4.11329 4.12025 4.13426 4.13586 4.15097 Alpha virt. eigenvalues -- 4.17011 4.19208 4.19565 4.22528 4.24781 Alpha virt. eigenvalues -- 4.26261 4.27422 4.29783 4.31923 4.34429 Alpha virt. eigenvalues -- 4.35435 4.36616 4.40017 4.43243 4.45005 Alpha virt. eigenvalues -- 4.46439 4.52873 4.54146 4.59857 4.61076 Alpha virt. eigenvalues -- 4.62185 4.66850 4.67074 4.69540 4.71915 Alpha virt. eigenvalues -- 4.72434 4.75443 4.76422 4.81127 4.84289 Alpha virt. eigenvalues -- 4.89168 4.92633 4.95950 4.98333 5.00142 Alpha virt. eigenvalues -- 5.02591 5.08215 5.08893 5.10097 5.12245 Alpha virt. eigenvalues -- 5.16736 5.20049 5.23519 5.23615 5.25710 Alpha virt. eigenvalues -- 5.27538 5.29059 5.31726 5.34435 5.35231 Alpha virt. eigenvalues -- 5.36819 5.39287 5.39969 5.44030 5.45703 Alpha virt. eigenvalues -- 5.49417 5.54064 5.57623 5.59484 5.62536 Alpha virt. eigenvalues -- 5.64294 5.67301 5.68910 5.71238 5.71876 Alpha virt. eigenvalues -- 5.85600 5.91077 6.16053 6.22078 6.25137 Alpha virt. eigenvalues -- 6.40918 6.48646 6.58227 6.63982 6.69034 Alpha virt. eigenvalues -- 6.75918 6.81401 6.87263 6.89581 6.92367 Alpha virt. eigenvalues -- 7.09344 7.21113 7.23682 7.46829 7.62217 Alpha virt. eigenvalues -- 23.19765 23.65419 23.73113 23.83035 23.91709 Alpha virt. eigenvalues -- 44.44723 44.55905 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.730133 -0.209966 0.048500 0.001714 -0.005009 0.008287 2 C -0.209966 6.218214 -0.619477 -0.072863 -0.057539 0.002383 3 C 0.048500 -0.619477 6.650864 0.371271 0.492495 0.000242 4 H 0.001714 -0.072863 0.371271 0.382122 -0.003825 0.003308 5 H -0.005009 -0.057539 0.492495 -0.003825 0.476063 -0.001958 6 C 0.008287 0.002383 0.000242 0.003308 -0.001958 5.171968 7 O -0.002562 0.025631 -0.018993 0.002654 0.000625 0.090565 8 H 0.085788 0.101081 -0.118376 -0.006983 0.002081 0.000597 9 C -0.001885 -0.008604 0.021531 -0.009187 0.001786 -0.077199 10 H 0.000879 -0.003716 0.003225 -0.000389 -0.000131 -0.023141 11 H -0.001630 0.014098 -0.042487 -0.004108 -0.002056 -0.070912 12 H 0.000046 -0.001046 0.003024 -0.000793 0.000205 -0.007973 13 C -0.021387 0.054388 -0.154948 0.005521 -0.014486 0.005072 14 H 0.011913 -0.076573 0.047340 0.000479 -0.001037 -0.003585 15 H 0.002406 -0.006631 -0.049245 -0.000004 -0.011730 0.000071 16 H -0.005857 -0.062454 -0.014530 0.001064 -0.000674 0.001267 17 H 0.000895 0.019173 -0.018495 -0.000162 -0.001429 0.378861 7 8 9 10 11 12 1 O -0.002562 0.085788 -0.001885 0.000879 -0.001630 0.000046 2 C 0.025631 0.101081 -0.008604 -0.003716 0.014098 -0.001046 3 C -0.018993 -0.118376 0.021531 0.003225 -0.042487 0.003024 4 H 0.002654 -0.006983 -0.009187 -0.000389 -0.004108 -0.000793 5 H 0.000625 0.002081 0.001786 -0.000131 -0.002056 0.000205 6 C 0.090565 0.000597 -0.077199 -0.023141 -0.070912 -0.007973 7 O 8.597657 -0.021807 -0.014489 -0.013223 0.007318 -0.003999 8 H -0.021807 0.587052 0.006074 -0.000401 0.001229 -0.000300 9 C -0.014489 0.006074 5.959758 0.410582 0.413196 0.339240 10 H -0.013223 -0.000401 0.410582 0.357417 -0.003090 0.022635 11 H 0.007318 0.001229 0.413196 -0.003090 0.444358 0.015203 12 H -0.003999 -0.000300 0.339240 0.022635 0.015203 0.294933 13 C 0.001250 -0.013127 -0.000854 -0.000140 0.000542 -0.000080 14 H 0.001028 -0.010698 -0.000324 0.000068 -0.000422 0.000019 15 H -0.000412 -0.001400 -0.000053 -0.000015 0.000124 -0.000006 16 H -0.000080 0.005696 0.000170 0.000001 -0.000014 -0.000005 17 H -0.032353 0.002388 -0.082808 -0.006334 -0.004846 0.002230 13 14 15 16 17 1 O -0.021387 0.011913 0.002406 -0.005857 0.000895 2 C 0.054388 -0.076573 -0.006631 -0.062454 0.019173 3 C -0.154948 0.047340 -0.049245 -0.014530 -0.018495 4 H 0.005521 0.000479 -0.000004 0.001064 -0.000162 5 H -0.014486 -0.001037 -0.011730 -0.000674 -0.001429 6 C 0.005072 -0.003585 0.000071 0.001267 0.378861 7 O 0.001250 0.001028 -0.000412 -0.000080 -0.032353 8 H -0.013127 -0.010698 -0.001400 0.005696 0.002388 9 C -0.000854 -0.000324 -0.000053 0.000170 -0.082808 10 H -0.000140 0.000068 -0.000015 0.000001 -0.006334 11 H 0.000542 -0.000422 0.000124 -0.000014 -0.004846 12 H -0.000080 0.000019 -0.000006 -0.000005 0.002230 13 C 5.966453 0.396374 0.417241 0.427251 -0.000202 14 H 0.396374 0.388828 0.003105 0.007613 0.000723 15 H 0.417241 0.003105 0.366397 0.018892 -0.000111 16 H 0.427251 0.007613 0.018892 0.354859 -0.000430 17 H -0.000202 0.000723 -0.000111 -0.000430 0.487729 Mulliken charges: 1 1 O -0.642265 2 C 0.683901 3 C -0.601939 4 H 0.330181 5 H 0.126619 6 C 0.522148 7 O -0.618810 8 H 0.381105 9 C -0.956933 10 H 0.255774 11 H 0.233499 12 H 0.336665 13 C -1.068868 14 H 0.235151 15 H 0.261372 16 H 0.267230 17 H 0.255171 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.261160 2 C 0.683901 3 C -0.145140 6 C 0.777318 7 O -0.618810 9 C -0.130994 13 C -0.305115 Electronic spatial extent (au): = 1085.2758 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7804 Y= -3.5008 Z= 1.2037 Tot= 4.1079 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1353 YY= -49.8136 ZZ= -43.1065 XY= 0.6771 XZ= -0.2073 YZ= -0.6327 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2165 YY= -5.4618 ZZ= 1.2453 XY= 0.6771 XZ= -0.2073 YZ= -0.6327 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.5308 YYY= -56.1843 ZZZ= 10.8196 XYY= 3.0136 XXY= -26.7941 XXZ= 10.2192 XZZ= -7.4308 YZZ= -11.4076 YYZ= -0.9340 XYZ= -1.5068 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -893.4495 YYYY= -320.2818 ZZZZ= -155.8788 XXXY= 37.6105 XXXZ= 8.0075 YYYX= 43.0407 YYYZ= -14.0894 ZZZX= 24.6509 ZZZY= -10.8033 XXYY= -238.1013 XXZZ= -183.0150 YYZZ= -77.5347 XXYZ= -1.7805 YYXZ= 4.0528 ZZXY= 12.3361 N-N= 3.004181397224D+02 E-N=-1.411309201093D+03 KE= 3.453066688705D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.741 7.067 90.510 7.574 1.422 80.002 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000046561 -0.000112705 0.000282077 2 6 0.000040893 -0.000021514 0.000089454 3 6 0.000094314 -0.000012414 0.000011958 4 1 0.000053395 0.000006728 0.000083965 5 1 0.000175673 0.000054865 -0.000136487 6 6 -0.000106902 0.000325800 -0.000299400 7 8 -0.000145844 -0.000276068 -0.000336682 8 1 -0.000066071 -0.000054761 0.000300680 9 6 -0.000157469 0.000068816 0.000053531 10 1 -0.000314505 -0.000127049 0.000184007 11 1 -0.000008447 0.000105616 0.000014853 12 1 0.000090507 -0.000042827 0.000179019 13 6 0.000120763 -0.000075122 -0.000007036 14 1 0.000135584 -0.000247242 -0.000019429 15 1 0.000195331 -0.000009412 -0.000185022 16 1 0.000053770 0.000043630 0.000017702 17 1 -0.000114431 0.000373660 -0.000233189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373660 RMS 0.000160374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 40 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 3.69699 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.393190 1.492037 -0.205999 2 6 0 1.424574 0.137294 -0.325958 3 6 0 0.573963 -0.561927 -1.076346 4 1 0 -0.192199 -0.076795 -1.666693 5 1 0 0.648304 -1.637741 -1.115674 6 6 0 -1.646751 0.729257 0.598023 7 8 0 -1.463689 1.793164 0.053625 8 1 0 0.544206 1.834261 -0.517082 9 6 0 -2.606515 -0.303397 0.109243 10 1 0 -2.970470 -0.049784 -0.883065 11 1 0 -2.122063 -1.279857 0.106681 12 1 0 -3.443838 -0.358815 0.808900 13 6 0 2.527329 -0.449218 0.490247 14 1 0 2.400116 -0.168531 1.536677 15 1 0 2.542470 -1.532131 0.405852 16 1 0 3.487229 -0.050351 0.159503 17 1 0 -1.095857 0.482535 1.522068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360406 0.000000 3 C 2.376428 1.332491 0.000000 4 H 2.666144 2.111246 1.082067 0.000000 5 H 3.343333 2.092127 1.079096 1.856508 0.000000 6 C 3.235665 3.261472 3.066308 2.809695 3.715739 7 O 2.884413 3.350829 3.312902 2.841290 4.195102 8 H 0.966780 1.921269 2.460768 2.348623 3.524762 9 C 4.395521 4.078392 3.404100 3.005698 3.724881 10 H 4.677303 4.434161 3.586455 2.886797 3.958692 11 H 4.487558 3.843712 3.030434 2.883850 3.049125 12 H 5.277549 5.023491 4.442762 4.096493 4.699496 13 C 2.353615 1.492064 2.506503 3.490978 2.742682 14 H 2.609273 2.124763 3.212084 4.121904 3.501770 15 H 3.292537 2.138274 2.648250 3.727179 2.431884 16 H 2.626319 2.127306 3.205644 4.107783 3.493620 17 H 3.193849 3.144355 3.260515 3.361197 3.807276 6 7 8 9 10 6 C 0.000000 7 O 1.209040 0.000000 8 H 2.695327 2.087831 0.000000 9 C 1.492121 2.388454 3.858615 0.000000 10 H 2.133719 2.558171 4.004563 1.086949 0.000000 11 H 2.122235 3.143204 4.146782 1.090035 1.792337 12 H 2.111372 3.020339 4.740497 1.092566 1.783906 13 C 4.338591 4.598602 3.187752 5.150028 5.680786 14 H 4.250204 4.580030 3.416650 5.207889 5.891727 15 H 4.764492 5.218329 4.022121 5.301869 5.852450 16 H 5.211319 5.284066 3.559623 6.099203 6.541317 17 H 1.103728 2.002343 2.945353 2.212657 3.095513 11 12 13 14 15 11 H 0.000000 12 H 1.757419 0.000000 13 C 4.738558 5.980348 0.000000 14 H 4.871348 5.892170 1.090864 0.000000 15 H 4.680920 6.113511 1.086302 1.777199 0.000000 16 H 5.742703 6.968254 1.090823 1.758520 1.774522 17 H 2.482427 2.594127 3.880760 3.556111 4.306071 16 17 16 H 0.000000 17 H 4.810949 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1705397 1.3545301 1.1751138 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 300.3225054318 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.393190 1.492037 -0.205999 2 C 2 1.9255 1.100 1.424574 0.137294 -0.325958 3 C 3 1.9255 1.100 0.573963 -0.561927 -1.076346 4 H 4 1.4430 1.100 -0.192199 -0.076795 -1.666693 5 H 5 1.4430 1.100 0.648304 -1.637741 -1.115674 6 C 6 1.9255 1.100 -1.646751 0.729257 0.598023 7 O 7 1.7500 1.100 -1.463689 1.793164 0.053625 8 H 8 1.4430 1.100 0.544206 1.834261 -0.517082 9 C 9 1.9255 1.100 -2.606515 -0.303397 0.109243 10 H 10 1.4430 1.100 -2.970470 -0.049784 -0.883065 11 H 11 1.4430 1.100 -2.122063 -1.279857 0.106681 12 H 12 1.4430 1.100 -3.443838 -0.358815 0.808900 13 C 13 1.9255 1.100 2.527329 -0.449218 0.490247 14 H 14 1.4430 1.100 2.400116 -0.168531 1.536677 15 H 15 1.4430 1.100 2.542470 -1.532131 0.405852 16 H 16 1.4430 1.100 3.487229 -0.050351 0.159503 17 H 17 1.4430 1.100 -1.095857 0.482535 1.522068 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.34D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002091 -0.000090 -0.001691 Rot= 0.999999 0.000915 0.001051 0.000071 Ang= 0.16 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5880000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 1399. Iteration 1 A*A^-1 deviation from orthogonality is 4.27D-15 for 1399 1237. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 1399. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1196 245. Error on total polarization charges = 0.01169 SCF Done: E(RM062X) = -346.964588592 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.96925075D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64914 -19.63908 -10.64234 -10.60409 -10.54238 Alpha occ. eigenvalues -- -10.53333 -10.51780 -1.18973 -1.17935 -0.87990 Alpha occ. eigenvalues -- -0.85304 -0.78955 -0.67659 -0.67151 -0.57657 Alpha occ. eigenvalues -- -0.56487 -0.54565 -0.52540 -0.52376 -0.50847 Alpha occ. eigenvalues -- -0.46823 -0.46367 -0.45069 -0.44264 -0.43266 Alpha occ. eigenvalues -- -0.42234 -0.34577 -0.29324 Alpha virt. eigenvalues -- 0.00396 0.01457 0.03016 0.03432 0.03692 Alpha virt. eigenvalues -- 0.05810 0.05969 0.06191 0.07482 0.07819 Alpha virt. eigenvalues -- 0.08341 0.09436 0.10375 0.10604 0.12020 Alpha virt. eigenvalues -- 0.12322 0.13357 0.14353 0.14785 0.15515 Alpha virt. eigenvalues -- 0.16475 0.16721 0.18046 0.18542 0.19124 Alpha virt. eigenvalues -- 0.19349 0.20417 0.21256 0.22054 0.22798 Alpha virt. eigenvalues -- 0.24418 0.24835 0.25196 0.25740 0.26209 Alpha virt. eigenvalues -- 0.26536 0.27037 0.27531 0.28335 0.28449 Alpha virt. eigenvalues -- 0.28529 0.29612 0.29879 0.30167 0.30508 Alpha virt. eigenvalues -- 0.31028 0.31537 0.32032 0.32284 0.33172 Alpha virt. eigenvalues -- 0.33645 0.34230 0.35294 0.35878 0.36167 Alpha virt. eigenvalues -- 0.36696 0.36814 0.38267 0.38664 0.39042 Alpha virt. eigenvalues -- 0.39613 0.40065 0.40442 0.40939 0.41519 Alpha virt. eigenvalues -- 0.42072 0.43189 0.43368 0.44557 0.44841 Alpha virt. eigenvalues -- 0.45765 0.46103 0.46839 0.47144 0.47743 Alpha virt. eigenvalues -- 0.48269 0.49664 0.49987 0.50717 0.51008 Alpha virt. eigenvalues -- 0.52009 0.52260 0.53634 0.54175 0.55498 Alpha virt. eigenvalues -- 0.55872 0.56755 0.57584 0.57828 0.59656 Alpha virt. eigenvalues -- 0.59832 0.61220 0.62233 0.62614 0.64442 Alpha virt. eigenvalues -- 0.64803 0.66100 0.67413 0.67647 0.68701 Alpha virt. eigenvalues -- 0.69556 0.70109 0.71040 0.71784 0.72094 Alpha virt. eigenvalues -- 0.73201 0.73864 0.74274 0.74780 0.75459 Alpha virt. eigenvalues -- 0.75599 0.76459 0.77979 0.78486 0.78943 Alpha virt. eigenvalues -- 0.79673 0.80823 0.81473 0.82091 0.83792 Alpha virt. eigenvalues -- 0.85002 0.85754 0.87151 0.88991 0.91511 Alpha virt. eigenvalues -- 0.91860 0.93675 0.94520 0.97432 0.98141 Alpha virt. eigenvalues -- 0.99000 1.00103 1.02029 1.03729 1.05079 Alpha virt. eigenvalues -- 1.06505 1.06667 1.07502 1.09599 1.10902 Alpha virt. eigenvalues -- 1.11269 1.13386 1.14696 1.18241 1.18688 Alpha virt. eigenvalues -- 1.19162 1.20367 1.21988 1.23374 1.23523 Alpha virt. eigenvalues -- 1.25511 1.26890 1.27145 1.28302 1.28707 Alpha virt. eigenvalues -- 1.29949 1.30637 1.33469 1.34367 1.35057 Alpha virt. eigenvalues -- 1.37420 1.38152 1.39425 1.41480 1.41906 Alpha virt. eigenvalues -- 1.43450 1.45669 1.46370 1.48255 1.50250 Alpha virt. eigenvalues -- 1.53031 1.56211 1.58838 1.59922 1.60571 Alpha virt. eigenvalues -- 1.60753 1.62843 1.63084 1.64972 1.65358 Alpha virt. eigenvalues -- 1.66641 1.66921 1.67780 1.69835 1.70999 Alpha virt. eigenvalues -- 1.72725 1.78359 1.83196 1.86101 1.87114 Alpha virt. eigenvalues -- 1.87973 1.89619 1.90898 1.91619 1.94854 Alpha virt. eigenvalues -- 1.97904 2.00677 2.05006 2.07191 2.09097 Alpha virt. eigenvalues -- 2.10914 2.11270 2.13821 2.17472 2.20019 Alpha virt. eigenvalues -- 2.21921 2.24079 2.28292 2.28977 2.31573 Alpha virt. eigenvalues -- 2.35525 2.37397 2.43549 2.48586 2.49993 Alpha virt. eigenvalues -- 2.52026 2.59289 2.61323 2.64382 2.72380 Alpha virt. eigenvalues -- 2.74409 2.76957 2.77640 2.79724 2.80172 Alpha virt. eigenvalues -- 2.81080 2.82397 2.84569 2.85824 2.87585 Alpha virt. eigenvalues -- 2.88779 2.89865 2.90168 2.92049 2.92850 Alpha virt. eigenvalues -- 2.96073 2.96623 2.99971 3.00157 3.00973 Alpha virt. eigenvalues -- 3.01491 3.02461 3.04788 3.05761 3.06829 Alpha virt. eigenvalues -- 3.07787 3.09082 3.11209 3.12410 3.13930 Alpha virt. eigenvalues -- 3.15915 3.16156 3.20385 3.22509 3.23523 Alpha virt. eigenvalues -- 3.24627 3.25532 3.27161 3.27867 3.28573 Alpha virt. eigenvalues -- 3.31817 3.33495 3.33983 3.36623 3.37720 Alpha virt. eigenvalues -- 3.38362 3.39340 3.44119 3.45556 3.45705 Alpha virt. eigenvalues -- 3.47567 3.48183 3.48819 3.50626 3.51450 Alpha virt. eigenvalues -- 3.52420 3.52838 3.54181 3.55363 3.56943 Alpha virt. eigenvalues -- 3.57805 3.59713 3.62484 3.65426 3.65746 Alpha virt. eigenvalues -- 3.68035 3.69121 3.69279 3.73067 3.74492 Alpha virt. eigenvalues -- 3.75875 3.77775 3.78582 3.86102 3.87423 Alpha virt. eigenvalues -- 3.88578 3.90829 3.92139 3.93164 3.94834 Alpha virt. eigenvalues -- 3.97605 3.99316 4.00685 4.01337 4.02128 Alpha virt. eigenvalues -- 4.03980 4.06756 4.08572 4.09627 4.10448 Alpha virt. eigenvalues -- 4.11340 4.11997 4.13435 4.13563 4.15090 Alpha virt. eigenvalues -- 4.16979 4.19149 4.19629 4.22505 4.24646 Alpha virt. eigenvalues -- 4.26050 4.27426 4.29831 4.31833 4.34498 Alpha virt. eigenvalues -- 4.35445 4.36640 4.40044 4.43275 4.44787 Alpha virt. eigenvalues -- 4.46441 4.52830 4.54079 4.59810 4.61103 Alpha virt. eigenvalues -- 4.62289 4.66790 4.66979 4.69561 4.71781 Alpha virt. eigenvalues -- 4.72325 4.75427 4.76494 4.81128 4.84297 Alpha virt. eigenvalues -- 4.89185 4.92572 4.95939 4.98388 5.00129 Alpha virt. eigenvalues -- 5.02712 5.08235 5.08755 5.10061 5.12284 Alpha virt. eigenvalues -- 5.16719 5.20045 5.23533 5.23627 5.25892 Alpha virt. eigenvalues -- 5.27559 5.28947 5.31778 5.34428 5.35191 Alpha virt. eigenvalues -- 5.36882 5.39219 5.39968 5.44134 5.45688 Alpha virt. eigenvalues -- 5.49409 5.54066 5.57559 5.59466 5.62496 Alpha virt. eigenvalues -- 5.64271 5.67393 5.68906 5.71277 5.71879 Alpha virt. eigenvalues -- 5.85566 5.91116 6.15959 6.22101 6.25191 Alpha virt. eigenvalues -- 6.40887 6.48279 6.58702 6.64043 6.68962 Alpha virt. eigenvalues -- 6.75927 6.81466 6.87231 6.89430 6.92468 Alpha virt. eigenvalues -- 7.09339 7.21181 7.23691 7.46853 7.62332 Alpha virt. eigenvalues -- 23.19706 23.65322 23.73059 23.82951 23.91673 Alpha virt. eigenvalues -- 44.44742 44.55856 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.729016 -0.204457 0.046256 0.001061 -0.005004 0.007688 2 C -0.204457 6.202813 -0.609864 -0.071394 -0.056760 0.003569 3 C 0.046256 -0.609864 6.638035 0.370618 0.492864 0.002485 4 H 0.001061 -0.071394 0.370618 0.384618 -0.004200 0.002998 5 H -0.005004 -0.056760 0.492864 -0.004200 0.476122 -0.001884 6 C 0.007688 0.003569 0.002485 0.002998 -0.001884 5.176183 7 O -0.002212 0.025538 -0.018447 0.003363 0.000602 0.087994 8 H 0.084330 0.100451 -0.119164 -0.006771 0.002068 0.001009 9 C -0.002018 -0.008206 0.020251 -0.009071 0.001473 -0.076688 10 H 0.000840 -0.003539 0.003168 -0.000248 -0.000148 -0.023044 11 H -0.001603 0.013808 -0.041656 -0.004059 -0.001892 -0.070522 12 H 0.000052 -0.001104 0.003010 -0.000738 0.000205 -0.008357 13 C -0.021239 0.051339 -0.152436 0.005551 -0.014165 0.004567 14 H 0.012070 -0.076314 0.046971 0.000419 -0.001012 -0.003334 15 H 0.002515 -0.006931 -0.049243 0.000030 -0.011739 0.000018 16 H -0.006344 -0.061674 -0.015149 0.001017 -0.000729 0.001252 17 H 0.001354 0.018150 -0.019504 -0.000076 -0.001338 0.376861 7 8 9 10 11 12 1 O -0.002212 0.084330 -0.002018 0.000840 -0.001603 0.000052 2 C 0.025538 0.100451 -0.008206 -0.003539 0.013808 -0.001104 3 C -0.018447 -0.119164 0.020251 0.003168 -0.041656 0.003010 4 H 0.003363 -0.006771 -0.009071 -0.000248 -0.004059 -0.000738 5 H 0.000602 0.002068 0.001473 -0.000148 -0.001892 0.000205 6 C 0.087994 0.001009 -0.076688 -0.023044 -0.070522 -0.008357 7 O 8.601653 -0.023795 -0.014073 -0.013702 0.007381 -0.004219 8 H -0.023795 0.589618 0.006162 -0.000369 0.001242 -0.000313 9 C -0.014073 0.006162 5.962166 0.410825 0.411918 0.338928 10 H -0.013702 -0.000369 0.410825 0.356448 -0.003036 0.023003 11 H 0.007381 0.001242 0.411918 -0.003036 0.444192 0.015251 12 H -0.004219 -0.000313 0.338928 0.023003 0.015251 0.295007 13 C 0.001320 -0.013571 -0.000960 -0.000130 0.000522 -0.000079 14 H 0.000965 -0.010687 -0.000293 0.000064 -0.000405 0.000018 15 H -0.000405 -0.001439 -0.000065 -0.000016 0.000118 -0.000007 16 H -0.000079 0.005816 0.000163 0.000001 -0.000011 -0.000005 17 H -0.031958 0.002505 -0.083956 -0.006311 -0.004327 0.002369 13 14 15 16 17 1 O -0.021239 0.012070 0.002515 -0.006344 0.001354 2 C 0.051339 -0.076314 -0.006931 -0.061674 0.018150 3 C -0.152436 0.046971 -0.049243 -0.015149 -0.019504 4 H 0.005551 0.000419 0.000030 0.001017 -0.000076 5 H -0.014165 -0.001012 -0.011739 -0.000729 -0.001338 6 C 0.004567 -0.003334 0.000018 0.001252 0.376861 7 O 0.001320 0.000965 -0.000405 -0.000079 -0.031958 8 H -0.013571 -0.010687 -0.001439 0.005816 0.002505 9 C -0.000960 -0.000293 -0.000065 0.000163 -0.083956 10 H -0.000130 0.000064 -0.000016 0.000001 -0.006311 11 H 0.000522 -0.000405 0.000118 -0.000011 -0.004327 12 H -0.000079 0.000018 -0.000007 -0.000005 0.002369 13 C 5.966754 0.397111 0.417061 0.427362 0.000183 14 H 0.397111 0.388174 0.003330 0.007653 0.000580 15 H 0.417061 0.003330 0.366168 0.018782 -0.000065 16 H 0.427362 0.007653 0.018782 0.355208 -0.000415 17 H 0.000183 0.000580 -0.000065 -0.000415 0.488872 Mulliken charges: 1 1 O -0.642307 2 C 0.684577 3 C -0.598194 4 H 0.326883 5 H 0.125537 6 C 0.519207 7 O -0.619926 8 H 0.382909 9 C -0.956557 10 H 0.256194 11 H 0.233079 12 H 0.336978 13 C -1.069190 14 H 0.234693 15 H 0.261888 16 H 0.267152 17 H 0.257078 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.259398 2 C 0.684577 3 C -0.145774 6 C 0.776285 7 O -0.619926 9 C -0.130306 13 C -0.305458 Electronic spatial extent (au): = 1087.5292 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7916 Y= -3.4879 Z= 1.2384 Tot= 4.1121 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0793 YY= -49.7904 ZZ= -43.1409 XY= 0.6568 XZ= -0.3028 YZ= -0.5179 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2576 YY= -5.4535 ZZ= 1.1960 XY= 0.6568 XZ= -0.3028 YZ= -0.5179 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.5052 YYY= -56.1235 ZZZ= 11.0383 XYY= 3.0506 XXY= -26.7973 XXZ= 10.3272 XZZ= -7.3895 YZZ= -11.4726 YYZ= -0.6785 XYZ= -1.6799 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -896.9932 YYYY= -320.4304 ZZZZ= -155.0130 XXXY= 38.6367 XXXZ= 6.9718 YYYX= 43.8595 YYYZ= -13.2434 ZZZX= 23.7230 ZZZY= -10.3971 XXYY= -238.6330 XXZZ= -183.4385 YYZZ= -77.3975 XXYZ= -1.5640 YYXZ= 3.3401 ZZXY= 12.6352 N-N= 3.003225054318D+02 E-N=-1.411115410223D+03 KE= 3.453065772292D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.687 7.043 90.397 7.581 1.403 80.124 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000050840 -0.000118379 0.000285213 2 6 0.000035177 -0.000018319 0.000087593 3 6 0.000098270 -0.000010307 0.000010053 4 1 0.000052945 0.000005732 0.000077902 5 1 0.000178331 0.000061246 -0.000140937 6 6 -0.000102791 0.000299205 -0.000292568 7 8 -0.000132478 -0.000267271 -0.000348418 8 1 -0.000078955 -0.000055100 0.000299017 9 6 -0.000156329 0.000080203 0.000051879 10 1 -0.000308447 -0.000123678 0.000192137 11 1 -0.000019016 0.000093563 0.000019063 12 1 0.000090929 -0.000024486 0.000180609 13 6 0.000114982 -0.000069973 -0.000004577 14 1 0.000130238 -0.000239503 -0.000018246 15 1 0.000187541 -0.000004577 -0.000178735 16 1 0.000049033 0.000044686 0.000020325 17 1 -0.000088590 0.000346958 -0.000240309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348418 RMS 0.000157102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 40 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 3.79691 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.390139 1.489332 -0.191555 2 6 0 1.426687 0.135616 -0.321438 3 6 0 0.578503 -0.561898 -1.076238 4 1 0 -0.189825 -0.076094 -1.663116 5 1 0 0.657645 -1.637072 -1.123064 6 6 0 -1.651999 0.735439 0.587225 7 8 0 -1.468517 1.792626 0.029852 8 1 0 0.540481 1.831272 -0.501603 9 6 0 -2.612896 -0.302320 0.112255 10 1 0 -2.987660 -0.054529 -0.877463 11 1 0 -2.123024 -1.276216 0.108287 12 1 0 -3.442503 -0.360259 0.820709 13 6 0 2.532780 -0.452458 0.489184 14 1 0 2.406132 -0.179900 1.537807 15 1 0 2.552079 -1.534663 0.396874 16 1 0 3.490633 -0.047489 0.159899 17 1 0 -1.098654 0.498612 1.512384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360423 0.000000 3 C 2.376754 1.332541 0.000000 4 H 2.666896 2.111405 1.082016 0.000000 5 H 3.343450 2.091997 1.079099 1.856478 0.000000 6 C 3.229467 3.265542 3.070070 2.803671 3.726708 7 O 2.883214 3.354295 3.310213 2.827244 4.196738 8 H 0.966939 1.921736 2.461486 2.349576 3.525529 9 C 4.396204 4.086332 3.415395 3.012373 3.742194 10 H 4.692451 4.453289 3.607555 2.906131 3.981584 11 H 4.481124 3.844266 3.035061 2.883646 3.062444 12 H 5.272579 5.025873 4.450568 4.102444 4.713780 13 C 2.353631 1.492107 2.506337 3.490935 2.742041 14 H 2.609457 2.125007 3.212380 4.122581 3.501542 15 H 3.292551 2.138296 2.647892 3.726797 2.430963 16 H 2.626292 2.127225 3.205177 4.107307 3.492648 17 H 3.174748 3.141976 3.261671 3.352619 3.819859 6 7 8 9 10 6 C 0.000000 7 O 1.209122 0.000000 8 H 2.682045 2.078464 0.000000 9 C 1.491933 2.388555 3.856530 0.000000 10 H 2.133859 2.557928 4.018121 1.086918 0.000000 11 H 2.120850 3.138841 4.137959 1.090167 1.792155 12 H 2.112102 3.026052 4.734499 1.092479 1.784417 13 C 4.351217 4.611049 3.188469 5.161648 5.700994 14 H 4.267303 4.601923 3.418283 5.218987 5.911196 15 H 4.781618 5.231706 4.022848 5.317579 5.873963 16 H 5.219411 5.291135 3.559596 6.109033 6.560827 17 H 1.103720 2.002293 2.918714 2.212416 3.096075 11 12 13 14 15 11 H 0.000000 12 H 1.757141 0.000000 13 C 4.743435 5.985183 0.000000 14 H 4.874289 5.895192 1.090843 0.000000 15 H 4.691126 6.123224 1.086306 1.777192 0.000000 16 H 5.746789 6.971576 1.090831 1.758496 1.774466 17 H 2.484117 2.590310 3.890859 3.569950 4.325092 16 17 16 H 0.000000 17 H 4.815496 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1844782 1.3502472 1.1717509 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 300.2419780467 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.390139 1.489332 -0.191555 2 C 2 1.9255 1.100 1.426687 0.135616 -0.321438 3 C 3 1.9255 1.100 0.578503 -0.561898 -1.076238 4 H 4 1.4430 1.100 -0.189825 -0.076094 -1.663116 5 H 5 1.4430 1.100 0.657645 -1.637072 -1.123064 6 C 6 1.9255 1.100 -1.651999 0.735439 0.587225 7 O 7 1.7500 1.100 -1.468517 1.792626 0.029852 8 H 8 1.4430 1.100 0.540481 1.831272 -0.501603 9 C 9 1.9255 1.100 -2.612896 -0.302320 0.112255 10 H 10 1.4430 1.100 -2.987660 -0.054529 -0.877463 11 H 11 1.4430 1.100 -2.123024 -1.276216 0.108287 12 H 12 1.4430 1.100 -3.442503 -0.360259 0.820709 13 C 13 1.9255 1.100 2.532780 -0.452458 0.489184 14 H 14 1.4430 1.100 2.406132 -0.179900 1.537807 15 H 15 1.4430 1.100 2.552079 -1.534663 0.396874 16 H 16 1.4430 1.100 3.490633 -0.047489 0.159899 17 H 17 1.4430 1.100 -1.098654 0.498612 1.512384 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.34D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002012 -0.000234 -0.001711 Rot= 0.999999 0.000904 0.001054 0.000058 Ang= 0.16 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5913648. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 884. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1403 1240. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 884. Iteration 1 A^-1*A deviation from orthogonality is 1.38D-15 for 1404 1383. Error on total polarization charges = 0.01169 SCF Done: E(RM062X) = -346.964692997 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10148544D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64899 -19.63944 -10.64261 -10.60405 -10.54253 Alpha occ. eigenvalues -- -10.53329 -10.51770 -1.19002 -1.17926 -0.87983 Alpha occ. eigenvalues -- -0.85327 -0.78947 -0.67659 -0.67170 -0.57686 Alpha occ. eigenvalues -- -0.56479 -0.54567 -0.52566 -0.52368 -0.50856 Alpha occ. eigenvalues -- -0.46833 -0.46368 -0.45062 -0.44277 -0.43271 Alpha occ. eigenvalues -- -0.42224 -0.34611 -0.29316 Alpha virt. eigenvalues -- 0.00371 0.01455 0.03019 0.03439 0.03695 Alpha virt. eigenvalues -- 0.05821 0.05964 0.06183 0.07497 0.07816 Alpha virt. eigenvalues -- 0.08347 0.09423 0.10378 0.10621 0.11997 Alpha virt. eigenvalues -- 0.12341 0.13381 0.14350 0.14789 0.15536 Alpha virt. eigenvalues -- 0.16456 0.16710 0.18012 0.18581 0.19083 Alpha virt. eigenvalues -- 0.19365 0.20400 0.21264 0.22076 0.22775 Alpha virt. eigenvalues -- 0.24404 0.24817 0.25170 0.25743 0.26217 Alpha virt. eigenvalues -- 0.26562 0.27027 0.27550 0.28305 0.28432 Alpha virt. eigenvalues -- 0.28577 0.29612 0.29859 0.30153 0.30532 Alpha virt. eigenvalues -- 0.31020 0.31534 0.32022 0.32231 0.33172 Alpha virt. eigenvalues -- 0.33683 0.34220 0.35285 0.35835 0.36130 Alpha virt. eigenvalues -- 0.36680 0.36798 0.38234 0.38658 0.39009 Alpha virt. eigenvalues -- 0.39546 0.40126 0.40448 0.40940 0.41485 Alpha virt. eigenvalues -- 0.42112 0.43190 0.43369 0.44563 0.44817 Alpha virt. eigenvalues -- 0.45763 0.46119 0.46818 0.47093 0.47733 Alpha virt. eigenvalues -- 0.48234 0.49641 0.49973 0.50725 0.50950 Alpha virt. eigenvalues -- 0.51993 0.52221 0.53654 0.54209 0.55512 Alpha virt. eigenvalues -- 0.55887 0.56670 0.57559 0.57858 0.59648 Alpha virt. eigenvalues -- 0.59932 0.61285 0.62331 0.62574 0.64490 Alpha virt. eigenvalues -- 0.64724 0.66133 0.67379 0.67654 0.68711 Alpha virt. eigenvalues -- 0.69490 0.70120 0.71084 0.71748 0.72081 Alpha virt. eigenvalues -- 0.73238 0.73901 0.74187 0.74814 0.75430 Alpha virt. eigenvalues -- 0.75554 0.76418 0.77954 0.78556 0.78948 Alpha virt. eigenvalues -- 0.79680 0.80826 0.81448 0.82112 0.83850 Alpha virt. eigenvalues -- 0.85029 0.85762 0.87035 0.88937 0.91575 Alpha virt. eigenvalues -- 0.91747 0.93570 0.94586 0.97439 0.98181 Alpha virt. eigenvalues -- 0.99082 1.00121 1.01992 1.03695 1.05181 Alpha virt. eigenvalues -- 1.06567 1.06689 1.07508 1.09567 1.10922 Alpha virt. eigenvalues -- 1.11328 1.13275 1.14632 1.18053 1.18629 Alpha virt. eigenvalues -- 1.19060 1.20316 1.21906 1.23313 1.23605 Alpha virt. eigenvalues -- 1.25490 1.26848 1.27244 1.28291 1.28677 Alpha virt. eigenvalues -- 1.29871 1.30616 1.33509 1.34347 1.35049 Alpha virt. eigenvalues -- 1.37401 1.38204 1.39471 1.41452 1.41835 Alpha virt. eigenvalues -- 1.43302 1.45663 1.46340 1.48432 1.50110 Alpha virt. eigenvalues -- 1.53069 1.56186 1.58888 1.59894 1.60604 Alpha virt. eigenvalues -- 1.60709 1.62779 1.63105 1.64978 1.65361 Alpha virt. eigenvalues -- 1.66576 1.66863 1.67732 1.69821 1.70962 Alpha virt. eigenvalues -- 1.72772 1.78339 1.83150 1.86115 1.87060 Alpha virt. eigenvalues -- 1.87918 1.89553 1.90859 1.91610 1.94915 Alpha virt. eigenvalues -- 1.98017 2.00670 2.05024 2.07195 2.09110 Alpha virt. eigenvalues -- 2.10811 2.11381 2.13988 2.17403 2.19950 Alpha virt. eigenvalues -- 2.21889 2.24023 2.28284 2.28883 2.31435 Alpha virt. eigenvalues -- 2.35538 2.37671 2.43534 2.48553 2.50066 Alpha virt. eigenvalues -- 2.52234 2.59256 2.61363 2.64450 2.72361 Alpha virt. eigenvalues -- 2.74286 2.76852 2.77570 2.79611 2.80153 Alpha virt. eigenvalues -- 2.81116 2.82340 2.84590 2.85815 2.87596 Alpha virt. eigenvalues -- 2.88757 2.89770 2.90124 2.91966 2.92874 Alpha virt. eigenvalues -- 2.96185 2.96589 2.99949 3.00166 3.00823 Alpha virt. eigenvalues -- 3.01642 3.02429 3.04742 3.05619 3.06790 Alpha virt. eigenvalues -- 3.07698 3.09065 3.11207 3.12350 3.13953 Alpha virt. eigenvalues -- 3.15906 3.16183 3.20396 3.22527 3.23589 Alpha virt. eigenvalues -- 3.24433 3.25692 3.27208 3.27887 3.28538 Alpha virt. eigenvalues -- 3.31887 3.33419 3.34026 3.36608 3.37674 Alpha virt. eigenvalues -- 3.38421 3.39046 3.44005 3.45382 3.45758 Alpha virt. eigenvalues -- 3.47644 3.48135 3.48767 3.50621 3.51480 Alpha virt. eigenvalues -- 3.52436 3.52833 3.54222 3.55348 3.56929 Alpha virt. eigenvalues -- 3.57775 3.59705 3.62507 3.65462 3.65668 Alpha virt. eigenvalues -- 3.68000 3.69113 3.69240 3.72984 3.74401 Alpha virt. eigenvalues -- 3.75963 3.77661 3.78662 3.86083 3.87484 Alpha virt. eigenvalues -- 3.88688 3.90808 3.92042 3.93156 3.94880 Alpha virt. eigenvalues -- 3.97695 3.99298 4.00568 4.01287 4.02152 Alpha virt. eigenvalues -- 4.03944 4.06804 4.08440 4.09572 4.10458 Alpha virt. eigenvalues -- 4.11352 4.11966 4.13445 4.13536 4.15084 Alpha virt. eigenvalues -- 4.16949 4.19091 4.19708 4.22484 4.24476 Alpha virt. eigenvalues -- 4.25878 4.27430 4.29893 4.31749 4.34566 Alpha virt. eigenvalues -- 4.35452 4.36664 4.40078 4.43308 4.44554 Alpha virt. eigenvalues -- 4.46450 4.52782 4.54010 4.59747 4.61152 Alpha virt. eigenvalues -- 4.62395 4.66704 4.66917 4.69591 4.71651 Alpha virt. eigenvalues -- 4.72214 4.75413 4.76564 4.81130 4.84309 Alpha virt. eigenvalues -- 4.89202 4.92519 4.95921 4.98443 5.00117 Alpha virt. eigenvalues -- 5.02831 5.08210 5.08663 5.10034 5.12328 Alpha virt. eigenvalues -- 5.16701 5.20040 5.23523 5.23640 5.26105 Alpha virt. eigenvalues -- 5.27602 5.28825 5.31827 5.34405 5.35154 Alpha virt. eigenvalues -- 5.36958 5.39157 5.39969 5.44238 5.45669 Alpha virt. eigenvalues -- 5.49404 5.54045 5.57498 5.59452 5.62460 Alpha virt. eigenvalues -- 5.64250 5.67472 5.68902 5.71328 5.71880 Alpha virt. eigenvalues -- 5.85520 5.91156 6.15862 6.22110 6.25246 Alpha virt. eigenvalues -- 6.40848 6.47901 6.59218 6.64120 6.68892 Alpha virt. eigenvalues -- 6.75924 6.81543 6.87199 6.89264 6.92573 Alpha virt. eigenvalues -- 7.09335 7.21253 7.23707 7.46882 7.62446 Alpha virt. eigenvalues -- 23.19653 23.65226 23.73011 23.82867 23.91636 Alpha virt. eigenvalues -- 44.44760 44.55822 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.727968 -0.199076 0.043966 0.000371 -0.004980 0.006981 2 C -0.199076 6.188228 -0.600784 -0.069920 -0.056093 0.004710 3 C 0.043966 -0.600784 6.625781 0.369860 0.493315 0.004818 4 H 0.000371 -0.069920 0.369860 0.387337 -0.004622 0.002671 5 H -0.004980 -0.056093 0.493315 -0.004622 0.476243 -0.001823 6 C 0.006981 0.004710 0.004818 0.002671 -0.001823 5.180432 7 O -0.001825 0.025357 -0.017796 0.004128 0.000567 0.085345 8 H 0.082926 0.099821 -0.119999 -0.006555 0.002044 0.001426 9 C -0.002145 -0.007714 0.018820 -0.008962 0.001173 -0.075935 10 H 0.000797 -0.003352 0.003084 -0.000118 -0.000158 -0.023076 11 H -0.001568 0.013487 -0.040691 -0.004021 -0.001735 -0.069969 12 H 0.000059 -0.001161 0.002999 -0.000683 0.000204 -0.008742 13 C -0.021116 0.048286 -0.149967 0.005603 -0.013848 0.004061 14 H 0.012197 -0.076008 0.046557 0.000357 -0.000987 -0.003081 15 H 0.002641 -0.007279 -0.049220 0.000065 -0.011748 -0.000038 16 H -0.006820 -0.060878 -0.015747 0.000976 -0.000785 0.001235 17 H 0.001862 0.017088 -0.020537 0.000022 -0.001239 0.374592 7 8 9 10 11 12 1 O -0.001825 0.082926 -0.002145 0.000797 -0.001568 0.000059 2 C 0.025357 0.099821 -0.007714 -0.003352 0.013487 -0.001161 3 C -0.017796 -0.119999 0.018820 0.003084 -0.040691 0.002999 4 H 0.004128 -0.006555 -0.008962 -0.000118 -0.004021 -0.000683 5 H 0.000567 0.002044 0.001173 -0.000158 -0.001735 0.000204 6 C 0.085345 0.001426 -0.075935 -0.023076 -0.069969 -0.008742 7 O 8.606047 -0.025917 -0.013773 -0.014131 0.007405 -0.004457 8 H -0.025917 0.592251 0.006262 -0.000335 0.001251 -0.000327 9 C -0.013773 0.006262 5.964450 0.411097 0.410624 0.338654 10 H -0.014131 -0.000335 0.411097 0.355450 -0.002878 0.023384 11 H 0.007405 0.001251 0.410624 -0.002878 0.443844 0.015236 12 H -0.004457 -0.000327 0.338654 0.023384 0.015236 0.295176 13 C 0.001372 -0.014036 -0.001056 -0.000119 0.000499 -0.000077 14 H 0.000907 -0.010656 -0.000264 0.000060 -0.000386 0.000017 15 H -0.000398 -0.001485 -0.000076 -0.000016 0.000111 -0.000007 16 H -0.000077 0.005931 0.000155 0.000000 -0.000008 -0.000005 17 H -0.031565 0.002626 -0.085084 -0.006256 -0.003844 0.002519 13 14 15 16 17 1 O -0.021116 0.012197 0.002641 -0.006820 0.001862 2 C 0.048286 -0.076008 -0.007279 -0.060878 0.017088 3 C -0.149967 0.046557 -0.049220 -0.015747 -0.020537 4 H 0.005603 0.000357 0.000065 0.000976 0.000022 5 H -0.013848 -0.000987 -0.011748 -0.000785 -0.001239 6 C 0.004061 -0.003081 -0.000038 0.001235 0.374592 7 O 0.001372 0.000907 -0.000398 -0.000077 -0.031565 8 H -0.014036 -0.010656 -0.001485 0.005931 0.002626 9 C -0.001056 -0.000264 -0.000076 0.000155 -0.085084 10 H -0.000119 0.000060 -0.000016 0.000000 -0.006256 11 H 0.000499 -0.000386 0.000111 -0.000008 -0.003844 12 H -0.000077 0.000017 -0.000007 -0.000005 0.002519 13 C 5.967237 0.397843 0.416900 0.427446 0.000554 14 H 0.397843 0.387389 0.003581 0.007729 0.000431 15 H 0.416900 0.003581 0.365914 0.018680 -0.000019 16 H 0.427446 0.007729 0.018680 0.355480 -0.000399 17 H 0.000554 0.000431 -0.000019 -0.000399 0.490179 Mulliken charges: 1 1 O -0.642237 2 C 0.685288 3 C -0.594460 4 H 0.323491 5 H 0.124470 6 C 0.516392 7 O -0.621190 8 H 0.384771 9 C -0.956226 10 H 0.256567 11 H 0.232643 12 H 0.337209 13 C -1.069582 14 H 0.234316 15 H 0.262393 16 H 0.267087 17 H 0.259069 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.257466 2 C 0.685288 3 C -0.146498 6 C 0.775461 7 O -0.621190 9 C -0.129808 13 C -0.305787 Electronic spatial extent (au): = 1089.6066 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8037 Y= -3.4744 Z= 1.2727 Tot= 4.1164 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0214 YY= -49.7646 ZZ= -43.1783 XY= 0.6339 XZ= -0.3980 YZ= -0.4034 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3000 YY= -5.4431 ZZ= 1.1431 XY= 0.6339 XZ= -0.3980 YZ= -0.4034 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.4866 YYY= -56.0421 ZZZ= 11.2544 XYY= 3.0751 XXY= -26.7876 XXZ= 10.4327 XZZ= -7.3461 YZZ= -11.5426 YYZ= -0.4221 XYZ= -1.8525 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -900.3529 YYYY= -320.4485 ZZZZ= -154.2157 XXXY= 39.6158 XXXZ= 5.9230 YYYX= 44.6149 YYYZ= -12.3834 ZZZX= 22.7732 ZZZY= -9.9856 XXYY= -239.0944 XXZZ= -183.8540 YYZZ= -77.2609 XXYZ= -1.3407 YYXZ= 2.6198 ZZXY= 12.9252 N-N= 3.002419780467D+02 E-N=-1.410951827224D+03 KE= 3.453064229444D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.635 7.015 90.279 7.586 1.388 80.251 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000056339 -0.000121539 0.000291416 2 6 0.000028804 -0.000014601 0.000086090 3 6 0.000101692 -0.000008550 0.000007552 4 1 0.000052473 0.000003368 0.000072061 5 1 0.000182759 0.000067614 -0.000145350 6 6 -0.000091714 0.000296677 -0.000305233 7 8 -0.000126317 -0.000292624 -0.000345200 8 1 -0.000087154 -0.000057475 0.000300026 9 6 -0.000155456 0.000091656 0.000054069 10 1 -0.000302322 -0.000117604 0.000196104 11 1 -0.000028864 0.000081823 0.000023575 12 1 0.000090704 -0.000007171 0.000182704 13 6 0.000110532 -0.000064736 -0.000002562 14 1 0.000124135 -0.000231389 -0.000015772 15 1 0.000181477 -0.000000294 -0.000172953 16 1 0.000045137 0.000046939 0.000023466 17 1 -0.000069546 0.000327906 -0.000249993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345200 RMS 0.000157002 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 40 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 3.89684 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.386677 1.486598 -0.176788 2 6 0 1.428640 0.134034 -0.316858 3 6 0 0.583134 -0.561795 -1.076306 4 1 0 -0.187397 -0.075475 -1.659759 5 1 0 0.667310 -1.636233 -1.130748 6 6 0 -1.656753 0.741148 0.576167 7 8 0 -1.472816 1.791433 0.005865 8 1 0 0.536347 1.828185 -0.485926 9 6 0 -2.619319 -0.301170 0.115391 10 1 0 -3.004737 -0.059170 -0.871625 11 1 0 -2.124698 -1.272803 0.110092 12 1 0 -3.441089 -0.360833 0.832644 13 6 0 2.538037 -0.455497 0.488248 14 1 0 2.411941 -0.190981 1.538972 15 1 0 2.561465 -1.536930 0.388117 16 1 0 3.493841 -0.044489 0.160468 17 1 0 -1.100583 0.513978 1.502045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360444 0.000000 3 C 2.377125 1.332599 0.000000 4 H 2.667767 2.111600 1.081962 0.000000 5 H 3.343590 2.091862 1.079104 1.856432 0.000000 6 C 3.222592 3.268903 3.073340 2.797363 3.737213 7 O 2.881490 3.357017 3.306918 2.812819 4.197728 8 H 0.967114 1.922216 2.462263 2.350661 3.526348 9 C 4.396531 4.094168 3.426919 3.019327 3.759944 10 H 4.707092 4.472128 3.628684 2.925547 4.004772 11 H 4.475080 3.845476 3.040629 2.884284 3.076860 12 H 5.266808 5.027972 4.458570 4.108529 4.728688 13 C 2.353643 1.492148 2.506147 3.490894 2.741333 14 H 2.609458 2.125234 3.212743 4.123321 3.501413 15 H 3.292561 2.138318 2.647492 3.726377 2.429945 16 H 2.626426 2.127150 3.204595 4.106787 3.491442 17 H 3.154510 3.138428 3.261915 3.343406 3.831507 6 7 8 9 10 6 C 0.000000 7 O 1.209205 0.000000 8 H 2.668216 2.068803 0.000000 9 C 1.491735 2.388609 3.854084 0.000000 10 H 2.133934 2.557636 4.031147 1.086881 0.000000 11 H 2.119480 3.134542 4.129470 1.090298 1.791966 12 H 2.112817 3.031486 4.727623 1.092391 1.784919 13 C 4.363021 4.622590 3.189198 5.173119 5.720898 14 H 4.283705 4.622956 3.419810 5.229943 5.930325 15 H 4.797745 5.244000 4.023562 5.333104 5.895195 16 H 5.226725 5.297377 3.559706 6.118713 6.580042 17 H 1.103713 2.002250 2.891143 2.212202 3.096549 11 12 13 14 15 11 H 0.000000 12 H 1.756888 0.000000 13 C 4.748904 5.989784 0.000000 14 H 4.877820 5.897941 1.090820 0.000000 15 H 4.701827 6.132818 1.086311 1.777189 0.000000 16 H 5.751458 6.974608 1.090839 1.758477 1.774409 17 H 2.485745 2.586766 3.899644 3.582758 4.342539 16 17 16 H 0.000000 17 H 4.818760 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1988653 1.3461906 1.1687062 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 300.1771526266 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.386677 1.486598 -0.176788 2 C 2 1.9255 1.100 1.428640 0.134034 -0.316858 3 C 3 1.9255 1.100 0.583134 -0.561795 -1.076306 4 H 4 1.4430 1.100 -0.187397 -0.075475 -1.659759 5 H 5 1.4430 1.100 0.667310 -1.636233 -1.130748 6 C 6 1.9255 1.100 -1.656753 0.741148 0.576167 7 O 7 1.7500 1.100 -1.472816 1.791433 0.005865 8 H 8 1.4430 1.100 0.536347 1.828185 -0.485926 9 C 9 1.9255 1.100 -2.619319 -0.301170 0.115391 10 H 10 1.4430 1.100 -3.004737 -0.059170 -0.871625 11 H 11 1.4430 1.100 -2.124698 -1.272803 0.110092 12 H 12 1.4430 1.100 -3.441089 -0.360833 0.832644 13 C 13 1.9255 1.100 2.538037 -0.455497 0.488248 14 H 14 1.4430 1.100 2.411941 -0.190981 1.538972 15 H 15 1.4430 1.100 2.561465 -1.536930 0.388117 16 H 16 1.4430 1.100 3.493841 -0.044489 0.160468 17 H 17 1.4430 1.100 -1.100583 0.513978 1.502045 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.35D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001933 -0.000399 -0.001722 Rot= 0.999999 0.000892 0.001065 0.000039 Ang= 0.16 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5964300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1392. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1409 1244. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1392. Iteration 1 A^-1*A deviation from orthogonality is 3.62D-15 for 855 809. Error on total polarization charges = 0.01169 SCF Done: E(RM062X) = -346.964796731 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10655666D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 9.62D-02 6.98D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 4.98D-03 1.09D-02. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 1.48D-04 2.01D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 1.47D-06 2.08D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 9.75D-09 1.34D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 4.97D-11 6.08D-07. 35 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 2.16D-13 3.87D-08. 2 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 9.03D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 325 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64884 -19.63981 -10.64287 -10.60401 -10.54267 Alpha occ. eigenvalues -- -10.53324 -10.51760 -1.19032 -1.17914 -0.87976 Alpha occ. eigenvalues -- -0.85351 -0.78938 -0.67660 -0.67188 -0.57717 Alpha occ. eigenvalues -- -0.56470 -0.54568 -0.52592 -0.52360 -0.50864 Alpha occ. eigenvalues -- -0.46845 -0.46368 -0.45056 -0.44289 -0.43274 Alpha occ. eigenvalues -- -0.42213 -0.34646 -0.29307 Alpha virt. eigenvalues -- 0.00345 0.01453 0.03022 0.03446 0.03699 Alpha virt. eigenvalues -- 0.05831 0.05961 0.06175 0.07511 0.07813 Alpha virt. eigenvalues -- 0.08352 0.09411 0.10382 0.10641 0.11975 Alpha virt. eigenvalues -- 0.12362 0.13406 0.14350 0.14794 0.15554 Alpha virt. eigenvalues -- 0.16438 0.16700 0.17979 0.18621 0.19037 Alpha virt. eigenvalues -- 0.19386 0.20389 0.21274 0.22098 0.22758 Alpha virt. eigenvalues -- 0.24391 0.24798 0.25145 0.25745 0.26226 Alpha virt. eigenvalues -- 0.26589 0.27014 0.27566 0.28276 0.28402 Alpha virt. eigenvalues -- 0.28643 0.29610 0.29845 0.30138 0.30559 Alpha virt. eigenvalues -- 0.31014 0.31527 0.32011 0.32180 0.33172 Alpha virt. eigenvalues -- 0.33720 0.34213 0.35272 0.35790 0.36093 Alpha virt. eigenvalues -- 0.36664 0.36787 0.38202 0.38645 0.38971 Alpha virt. eigenvalues -- 0.39487 0.40192 0.40457 0.40944 0.41456 Alpha virt. eigenvalues -- 0.42153 0.43190 0.43377 0.44574 0.44790 Alpha virt. eigenvalues -- 0.45758 0.46139 0.46797 0.47044 0.47721 Alpha virt. eigenvalues -- 0.48211 0.49612 0.49966 0.50740 0.50893 Alpha virt. eigenvalues -- 0.51969 0.52186 0.53675 0.54239 0.55505 Alpha virt. eigenvalues -- 0.55924 0.56596 0.57528 0.57899 0.59623 Alpha virt. eigenvalues -- 0.60040 0.61364 0.62420 0.62549 0.64549 Alpha virt. eigenvalues -- 0.64645 0.66161 0.67356 0.67665 0.68719 Alpha virt. eigenvalues -- 0.69415 0.70130 0.71115 0.71710 0.72080 Alpha virt. eigenvalues -- 0.73279 0.73948 0.74095 0.74852 0.75402 Alpha virt. eigenvalues -- 0.75524 0.76371 0.77916 0.78642 0.78957 Alpha virt. eigenvalues -- 0.79695 0.80824 0.81426 0.82121 0.83923 Alpha virt. eigenvalues -- 0.85050 0.85787 0.86929 0.88878 0.91629 Alpha virt. eigenvalues -- 0.91650 0.93476 0.94652 0.97442 0.98216 Alpha virt. eigenvalues -- 0.99173 1.00133 1.01976 1.03665 1.05278 Alpha virt. eigenvalues -- 1.06608 1.06707 1.07538 1.09538 1.10936 Alpha virt. eigenvalues -- 1.11387 1.13155 1.14563 1.17837 1.18566 Alpha virt. eigenvalues -- 1.18998 1.20282 1.21826 1.23237 1.23699 Alpha virt. eigenvalues -- 1.25461 1.26794 1.27353 1.28288 1.28651 Alpha virt. eigenvalues -- 1.29808 1.30611 1.33531 1.34322 1.35062 Alpha virt. eigenvalues -- 1.37374 1.38267 1.39520 1.41422 1.41753 Alpha virt. eigenvalues -- 1.43136 1.45679 1.46312 1.48621 1.49980 Alpha virt. eigenvalues -- 1.53116 1.56163 1.58951 1.59841 1.60606 Alpha virt. eigenvalues -- 1.60691 1.62704 1.63129 1.64975 1.65371 Alpha virt. eigenvalues -- 1.66507 1.66811 1.67685 1.69811 1.70920 Alpha virt. eigenvalues -- 1.72813 1.78311 1.83099 1.86129 1.87021 Alpha virt. eigenvalues -- 1.87864 1.89483 1.90823 1.91607 1.94993 Alpha virt. eigenvalues -- 1.98125 2.00682 2.05042 2.07199 2.09131 Alpha virt. eigenvalues -- 2.10692 2.11495 2.14156 2.17337 2.19910 Alpha virt. eigenvalues -- 2.21856 2.23965 2.28277 2.28799 2.31307 Alpha virt. eigenvalues -- 2.35555 2.37961 2.43518 2.48517 2.50125 Alpha virt. eigenvalues -- 2.52452 2.59213 2.61404 2.64530 2.72347 Alpha virt. eigenvalues -- 2.74159 2.76736 2.77535 2.79495 2.80139 Alpha virt. eigenvalues -- 2.81154 2.82284 2.84617 2.85788 2.87606 Alpha virt. eigenvalues -- 2.88733 2.89663 2.90080 2.91875 2.92907 Alpha virt. eigenvalues -- 2.96291 2.96563 2.99914 3.00161 3.00693 Alpha virt. eigenvalues -- 3.01806 3.02407 3.04677 3.05486 3.06755 Alpha virt. eigenvalues -- 3.07612 3.09051 3.11201 3.12295 3.13983 Alpha virt. eigenvalues -- 3.15818 3.16303 3.20414 3.22533 3.23675 Alpha virt. eigenvalues -- 3.24231 3.25851 3.27233 3.27888 3.28544 Alpha virt. eigenvalues -- 3.31960 3.33351 3.34087 3.36584 3.37634 Alpha virt. eigenvalues -- 3.38408 3.38803 3.43900 3.45219 3.45810 Alpha virt. eigenvalues -- 3.47726 3.48091 3.48721 3.50609 3.51529 Alpha virt. eigenvalues -- 3.52444 3.52856 3.54273 3.55339 3.56922 Alpha virt. eigenvalues -- 3.57749 3.59699 3.62478 3.65376 3.65765 Alpha virt. eigenvalues -- 3.67960 3.69077 3.69259 3.72906 3.74317 Alpha virt. eigenvalues -- 3.76049 3.77549 3.78743 3.86058 3.87551 Alpha virt. eigenvalues -- 3.88804 3.90788 3.91937 3.93148 3.94938 Alpha virt. eigenvalues -- 3.97772 3.99283 4.00454 4.01238 4.02182 Alpha virt. eigenvalues -- 4.03902 4.06865 4.08309 4.09514 4.10480 Alpha virt. eigenvalues -- 4.11367 4.11934 4.13458 4.13504 4.15080 Alpha virt. eigenvalues -- 4.16924 4.19037 4.19795 4.22463 4.24284 Alpha virt. eigenvalues -- 4.25746 4.27436 4.29962 4.31680 4.34630 Alpha virt. eigenvalues -- 4.35456 4.36688 4.40120 4.43343 4.44307 Alpha virt. eigenvalues -- 4.46466 4.52729 4.53941 4.59671 4.61218 Alpha virt. eigenvalues -- 4.62503 4.66601 4.66878 4.69629 4.71525 Alpha virt. eigenvalues -- 4.72101 4.75404 4.76631 4.81135 4.84323 Alpha virt. eigenvalues -- 4.89220 4.92474 4.95897 4.98496 5.00104 Alpha virt. eigenvalues -- 5.02952 5.08135 5.08633 5.10016 5.12381 Alpha virt. eigenvalues -- 5.16684 5.20035 5.23496 5.23650 5.26315 Alpha virt. eigenvalues -- 5.27685 5.28701 5.31872 5.34371 5.35119 Alpha virt. eigenvalues -- 5.37047 5.39100 5.39973 5.44343 5.45650 Alpha virt. eigenvalues -- 5.49403 5.54007 5.57443 5.59443 5.62427 Alpha virt. eigenvalues -- 5.64231 5.67539 5.68899 5.71395 5.71880 Alpha virt. eigenvalues -- 5.85467 5.91197 6.15763 6.22113 6.25300 Alpha virt. eigenvalues -- 6.40811 6.47520 6.59761 6.64226 6.68823 Alpha virt. eigenvalues -- 6.75917 6.81633 6.87164 6.89085 6.92680 Alpha virt. eigenvalues -- 7.09334 7.21329 7.23731 7.46919 7.62561 Alpha virt. eigenvalues -- 23.19602 23.65140 23.72968 23.82788 23.91598 Alpha virt. eigenvalues -- 44.44775 44.55805 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.726972 -0.193757 0.041554 -0.000353 -0.004941 0.006165 2 C -0.193757 6.174001 -0.591705 -0.068456 -0.055526 0.005791 3 C 0.041554 -0.591705 6.613532 0.368990 0.493843 0.007225 4 H -0.000353 -0.068456 0.368990 0.390264 -0.005096 0.002341 5 H -0.004941 -0.055526 0.493843 -0.005096 0.476443 -0.001779 6 C 0.006165 0.005791 0.007225 0.002341 -0.001779 5.184792 7 O -0.001402 0.025082 -0.017061 0.004957 0.000520 0.082622 8 H 0.081610 0.099150 -0.120828 -0.006344 0.002012 0.001833 9 C -0.002265 -0.007132 0.017260 -0.008869 0.000892 -0.074991 10 H 0.000751 -0.003157 0.002976 0.000004 -0.000163 -0.023244 11 H -0.001525 0.013136 -0.039610 -0.004000 -0.001584 -0.069256 12 H 0.000067 -0.001215 0.002989 -0.000629 0.000204 -0.009118 13 C -0.021038 0.045200 -0.147485 0.005677 -0.013540 0.003556 14 H 0.012292 -0.075654 0.046088 0.000296 -0.000963 -0.002824 15 H 0.002782 -0.007669 -0.049173 0.000101 -0.011753 -0.000097 16 H -0.007284 -0.060082 -0.016309 0.000940 -0.000841 0.001218 17 H 0.002424 0.015990 -0.021553 0.000135 -0.001133 0.372061 7 8 9 10 11 12 1 O -0.001402 0.081610 -0.002265 0.000751 -0.001525 0.000067 2 C 0.025082 0.099150 -0.007132 -0.003157 0.013136 -0.001215 3 C -0.017061 -0.120828 0.017260 0.002976 -0.039610 0.002989 4 H 0.004957 -0.006344 -0.008869 0.000004 -0.004000 -0.000629 5 H 0.000520 0.002012 0.000892 -0.000163 -0.001584 0.000204 6 C 0.082622 0.001833 -0.074991 -0.023244 -0.069256 -0.009118 7 O 8.610779 -0.028161 -0.013596 -0.014506 0.007395 -0.004714 8 H -0.028161 0.594903 0.006375 -0.000299 0.001257 -0.000340 9 C -0.013596 0.006375 5.966708 0.411394 0.409316 0.338413 10 H -0.014506 -0.000299 0.411394 0.354431 -0.002628 0.023773 11 H 0.007395 0.001257 0.409316 -0.002628 0.443346 0.015159 12 H -0.004714 -0.000340 0.338413 0.023773 0.015159 0.295443 13 C 0.001406 -0.014519 -0.001142 -0.000109 0.000473 -0.000074 14 H 0.000856 -0.010603 -0.000237 0.000055 -0.000366 0.000016 15 H -0.000391 -0.001537 -0.000088 -0.000016 0.000103 -0.000007 16 H -0.000073 0.006039 0.000148 -0.000000 -0.000005 -0.000005 17 H -0.031177 0.002746 -0.086205 -0.006168 -0.003407 0.002681 13 14 15 16 17 1 O -0.021038 0.012292 0.002782 -0.007284 0.002424 2 C 0.045200 -0.075654 -0.007669 -0.060082 0.015990 3 C -0.147485 0.046088 -0.049173 -0.016309 -0.021553 4 H 0.005677 0.000296 0.000101 0.000940 0.000135 5 H -0.013540 -0.000963 -0.011753 -0.000841 -0.001133 6 C 0.003556 -0.002824 -0.000097 0.001218 0.372061 7 O 0.001406 0.000856 -0.000391 -0.000073 -0.031177 8 H -0.014519 -0.010603 -0.001537 0.006039 0.002746 9 C -0.001142 -0.000237 -0.000088 0.000148 -0.086205 10 H -0.000109 0.000055 -0.000016 -0.000000 -0.006168 11 H 0.000473 -0.000366 0.000103 -0.000005 -0.003407 12 H -0.000074 0.000016 -0.000007 -0.000005 0.002681 13 C 5.967915 0.398567 0.416752 0.427511 0.000910 14 H 0.398567 0.386487 0.003852 0.007840 0.000278 15 H 0.416752 0.003852 0.365635 0.018581 0.000029 16 H 0.427511 0.007840 0.018581 0.355680 -0.000383 17 H 0.000910 0.000278 0.000029 -0.000383 0.491672 Mulliken charges: 1 1 O -0.642052 2 C 0.686006 3 C -0.590735 4 H 0.320043 5 H 0.123404 6 C 0.513704 7 O -0.622536 8 H 0.386707 9 C -0.955981 10 H 0.256905 11 H 0.232196 12 H 0.337357 13 C -1.070059 14 H 0.234021 15 H 0.262896 16 H 0.267026 17 H 0.261098 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.255345 2 C 0.686006 3 C -0.147288 6 C 0.774802 7 O -0.622536 9 C -0.129523 13 C -0.306115 APT charges: 1 1 O -0.750887 2 C 0.659208 3 C -0.794512 4 H 0.352255 5 H 0.429077 6 C 0.480984 7 O -0.533930 8 H 0.601882 9 C -1.787364 10 H 0.473785 11 H 0.158349 12 H 0.858764 13 C -2.002028 14 H 0.351522 15 H 0.440554 16 H 0.707994 17 H 0.354348 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.149005 2 C 0.659208 3 C -0.013181 6 C 0.835332 7 O -0.533930 9 C -0.296467 13 C -0.501958 Electronic spatial extent (au): = 1091.5040 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8165 Y= -3.4600 Z= 1.3064 Tot= 4.1205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9619 YY= -49.7351 ZZ= -43.2186 XY= 0.6083 XZ= -0.4930 YZ= -0.2902 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3433 YY= -5.4299 ZZ= 1.0866 XY= 0.6083 XZ= -0.4930 YZ= -0.2902 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.4738 YYY= -55.9363 ZZZ= 11.4665 XYY= 3.0875 XXY= -26.7637 XXZ= 10.5352 XZZ= -7.3000 YZZ= -11.6167 YYZ= -0.1667 XYZ= -2.0245 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -903.5404 YYYY= -320.3185 ZZZZ= -153.4871 XXXY= 40.5386 XXXZ= 4.8538 YYYX= 45.2994 YYYZ= -11.5145 ZZZX= 21.7961 ZZZY= -9.5695 XXYY= -239.4835 XXZZ= -184.2641 YYZZ= -77.1228 XXYZ= -1.1121 YYXZ= 1.8902 ZZXY= 13.2039 N-N= 3.001771526266D+02 E-N=-1.410819737195D+03 KE= 3.453063308424D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.585 6.985 90.157 7.589 1.377 80.385 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000062789 -0.000128619 0.000293524 2 6 0.000023252 -0.000010749 0.000086086 3 6 0.000105798 -0.000004810 0.000006829 4 1 0.000053252 0.000001150 0.000065137 5 1 0.000189174 0.000074978 -0.000149903 6 6 -0.000082683 0.000294403 -0.000315942 7 8 -0.000124167 -0.000318391 -0.000334718 8 1 -0.000090614 -0.000057301 0.000296020 9 6 -0.000153044 0.000100418 0.000057667 10 1 -0.000297994 -0.000111670 0.000195037 11 1 -0.000038657 0.000069788 0.000028382 12 1 0.000088225 0.000008813 0.000184289 13 6 0.000106501 -0.000059220 -0.000000285 14 1 0.000118889 -0.000224437 -0.000011711 15 1 0.000176737 0.000003840 -0.000167290 16 1 0.000041812 0.000050049 0.000027663 17 1 -0.000053693 0.000311758 -0.000260783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334718 RMS 0.000156880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 40 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 3.99676 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.382834 1.483776 -0.161672 2 6 0 1.430441 0.132558 -0.312192 3 6 0 0.587904 -0.561546 -1.076578 4 1 0 -0.184854 -0.074896 -1.656687 5 1 0 0.677396 -1.635092 -1.138804 6 6 0 -1.661163 0.746355 0.564960 7 8 0 -1.476747 1.789380 -0.018317 8 1 0 0.532070 1.825052 -0.470540 9 6 0 -2.625798 -0.299963 0.118721 10 1 0 -3.021628 -0.063664 -0.865444 11 1 0 -2.127025 -1.269625 0.112090 12 1 0 -3.439630 -0.360651 0.844669 13 6 0 2.543078 -0.458331 0.487493 14 1 0 2.417484 -0.201896 1.540231 15 1 0 2.570644 -1.538886 0.379534 16 1 0 3.496827 -0.041304 0.161366 17 1 0 -1.101832 0.528733 1.491170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360409 0.000000 3 C 2.377458 1.332642 0.000000 4 H 2.668740 2.111843 1.081901 0.000000 5 H 3.343615 2.091637 1.079065 1.856311 0.000000 6 C 3.215229 3.271721 3.076289 2.790995 3.747394 7 O 2.879436 3.359043 3.302961 2.797994 4.197956 8 H 0.967300 1.922676 2.462975 2.351749 3.527080 9 C 4.396530 4.101931 3.438756 3.026703 3.778231 10 H 4.721138 4.490602 3.649820 2.945076 4.028262 11 H 4.469370 3.847298 3.047154 2.885824 3.092423 12 H 5.260303 5.029828 4.466830 4.114851 4.744288 13 C 2.353584 1.492181 2.505928 3.490866 2.740506 14 H 2.609303 2.125461 3.213160 4.124146 3.501312 15 H 3.292458 2.138287 2.647020 3.725887 2.428784 16 H 2.626631 2.127072 3.203902 4.106242 3.489955 17 H 3.133298 3.133923 3.261479 3.333799 3.842467 6 7 8 9 10 6 C 0.000000 7 O 1.209182 0.000000 8 H 2.654452 2.059399 0.000000 9 C 1.491453 2.388400 3.851629 0.000000 10 H 2.133788 2.556962 4.043756 1.086784 0.000000 11 H 2.118088 3.130077 4.121562 1.090441 1.791711 12 H 2.113443 3.036492 4.720325 1.092248 1.785333 13 C 4.374118 4.633254 3.189956 5.184433 5.740396 14 H 4.299499 4.643198 3.421477 5.240706 5.948976 15 H 4.812993 5.255190 4.024238 5.348455 5.916060 16 H 5.233370 5.302842 3.559828 6.128235 6.598870 17 H 1.103664 2.002084 2.863282 2.211973 3.096801 11 12 13 14 15 11 H 0.000000 12 H 1.756655 0.000000 13 C 4.754891 5.994156 0.000000 14 H 4.881823 5.900406 1.090775 0.000000 15 H 4.712975 6.142311 1.086285 1.777138 0.000000 16 H 5.756641 6.977343 1.090829 1.758420 1.774307 17 H 2.487363 2.583460 3.907305 3.594692 4.358655 16 17 16 H 0.000000 17 H 4.820891 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2139634 1.3422866 1.1659677 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 300.1315758676 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.382834 1.483776 -0.161672 2 C 2 1.9255 1.100 1.430441 0.132558 -0.312192 3 C 3 1.9255 1.100 0.587904 -0.561546 -1.076578 4 H 4 1.4430 1.100 -0.184854 -0.074896 -1.656687 5 H 5 1.4430 1.100 0.677396 -1.635092 -1.138804 6 C 6 1.9255 1.100 -1.661163 0.746355 0.564960 7 O 7 1.7500 1.100 -1.476747 1.789380 -0.018317 8 H 8 1.4430 1.100 0.532070 1.825052 -0.470540 9 C 9 1.9255 1.100 -2.625798 -0.299963 0.118721 10 H 10 1.4430 1.100 -3.021628 -0.063664 -0.865444 11 H 11 1.4430 1.100 -2.127025 -1.269625 0.112090 12 H 12 1.4430 1.100 -3.439630 -0.360651 0.844669 13 C 13 1.9255 1.100 2.543078 -0.458331 0.487493 14 H 14 1.4430 1.100 2.417484 -0.201896 1.540231 15 H 15 1.4430 1.100 2.570644 -1.538886 0.379534 16 H 16 1.4430 1.100 3.496827 -0.041304 0.161366 17 H 17 1.4430 1.100 -1.101832 0.528733 1.491170 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.35D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001894 -0.000619 -0.001687 Rot= 0.999999 0.000876 0.001079 0.000010 Ang= 0.16 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5998188. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1407. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1386 1251. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1407. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-15 for 1378 1218. Error on total polarization charges = 0.01168 SCF Done: E(RM062X) = -346.964899238 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11105177D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64868 -19.64016 -10.64309 -10.60396 -10.54279 Alpha occ. eigenvalues -- -10.53318 -10.51747 -1.19067 -1.17904 -0.87969 Alpha occ. eigenvalues -- -0.85376 -0.78929 -0.67661 -0.67208 -0.57749 Alpha occ. eigenvalues -- -0.56462 -0.54571 -0.52619 -0.52353 -0.50873 Alpha occ. eigenvalues -- -0.46856 -0.46368 -0.45049 -0.44302 -0.43277 Alpha occ. eigenvalues -- -0.42203 -0.34680 -0.29298 Alpha virt. eigenvalues -- 0.00323 0.01451 0.03025 0.03454 0.03702 Alpha virt. eigenvalues -- 0.05838 0.05963 0.06166 0.07524 0.07811 Alpha virt. eigenvalues -- 0.08358 0.09399 0.10386 0.10664 0.11953 Alpha virt. eigenvalues -- 0.12386 0.13430 0.14352 0.14800 0.15571 Alpha virt. eigenvalues -- 0.16420 0.16691 0.17946 0.18663 0.18987 Alpha virt. eigenvalues -- 0.19410 0.20385 0.21286 0.22119 0.22746 Alpha virt. eigenvalues -- 0.24381 0.24778 0.25121 0.25745 0.26235 Alpha virt. eigenvalues -- 0.26617 0.26999 0.27578 0.28248 0.28370 Alpha virt. eigenvalues -- 0.28716 0.29604 0.29839 0.30121 0.30591 Alpha virt. eigenvalues -- 0.31011 0.31519 0.32001 0.32130 0.33175 Alpha virt. eigenvalues -- 0.33756 0.34208 0.35253 0.35742 0.36060 Alpha virt. eigenvalues -- 0.36646 0.36781 0.38171 0.38625 0.38928 Alpha virt. eigenvalues -- 0.39438 0.40264 0.40468 0.40950 0.41434 Alpha virt. eigenvalues -- 0.42194 0.43191 0.43389 0.44589 0.44761 Alpha virt. eigenvalues -- 0.45747 0.46162 0.46777 0.46997 0.47702 Alpha virt. eigenvalues -- 0.48207 0.49574 0.49969 0.50760 0.50841 Alpha virt. eigenvalues -- 0.51941 0.52155 0.53695 0.54266 0.55478 Alpha virt. eigenvalues -- 0.55970 0.56544 0.57499 0.57947 0.59581 Alpha virt. eigenvalues -- 0.60154 0.61456 0.62467 0.62578 0.64569 Alpha virt. eigenvalues -- 0.64616 0.66187 0.67344 0.67678 0.68727 Alpha virt. eigenvalues -- 0.69337 0.70135 0.71125 0.71677 0.72093 Alpha virt. eigenvalues -- 0.73324 0.73995 0.74014 0.74889 0.75376 Alpha virt. eigenvalues -- 0.75511 0.76319 0.77871 0.78738 0.78974 Alpha virt. eigenvalues -- 0.79713 0.80818 0.81408 0.82121 0.84006 Alpha virt. eigenvalues -- 0.85062 0.85825 0.86842 0.88816 0.91509 Alpha virt. eigenvalues -- 0.91738 0.93397 0.94717 0.97438 0.98247 Alpha virt. eigenvalues -- 0.99275 1.00141 1.01978 1.03637 1.05370 Alpha virt. eigenvalues -- 1.06624 1.06723 1.07598 1.09510 1.10945 Alpha virt. eigenvalues -- 1.11447 1.13035 1.14485 1.17608 1.18499 Alpha virt. eigenvalues -- 1.18970 1.20263 1.21750 1.23166 1.23781 Alpha virt. eigenvalues -- 1.25429 1.26735 1.27468 1.28289 1.28631 Alpha virt. eigenvalues -- 1.29763 1.30624 1.33537 1.34297 1.35089 Alpha virt. eigenvalues -- 1.37345 1.38339 1.39573 1.41390 1.41664 Alpha virt. eigenvalues -- 1.42958 1.45715 1.46288 1.48818 1.49868 Alpha virt. eigenvalues -- 1.53171 1.56147 1.59030 1.59773 1.60548 Alpha virt. eigenvalues -- 1.60730 1.62629 1.63152 1.64960 1.65389 Alpha virt. eigenvalues -- 1.66439 1.66767 1.67644 1.69805 1.70875 Alpha virt. eigenvalues -- 1.72851 1.78274 1.83050 1.86147 1.86991 Alpha virt. eigenvalues -- 1.87816 1.89411 1.90793 1.91609 1.95086 Alpha virt. eigenvalues -- 1.98220 2.00714 2.05061 2.07203 2.09158 Alpha virt. eigenvalues -- 2.10565 2.11614 2.14319 2.17278 2.19899 Alpha virt. eigenvalues -- 2.21823 2.23903 2.28265 2.28725 2.31192 Alpha virt. eigenvalues -- 2.35579 2.38265 2.43500 2.48482 2.50176 Alpha virt. eigenvalues -- 2.52680 2.59164 2.61447 2.64624 2.72344 Alpha virt. eigenvalues -- 2.74030 2.76617 2.77525 2.79383 2.80126 Alpha virt. eigenvalues -- 2.81194 2.82230 2.84652 2.85750 2.87613 Alpha virt. eigenvalues -- 2.88710 2.89549 2.90036 2.91783 2.92951 Alpha virt. eigenvalues -- 2.96364 2.96572 2.99863 3.00139 3.00589 Alpha virt. eigenvalues -- 3.01966 3.02417 3.04587 3.05378 3.06726 Alpha virt. eigenvalues -- 3.07534 3.09039 3.11195 3.12249 3.14021 Alpha virt. eigenvalues -- 3.15718 3.16451 3.20436 3.22536 3.23778 Alpha virt. eigenvalues -- 3.24030 3.26001 3.27241 3.27882 3.28585 Alpha virt. eigenvalues -- 3.32044 3.33295 3.34173 3.36553 3.37596 Alpha virt. eigenvalues -- 3.38193 3.38756 3.43811 3.45070 3.45865 Alpha virt. eigenvalues -- 3.47812 3.48055 3.48686 3.50598 3.51601 Alpha virt. eigenvalues -- 3.52456 3.52899 3.54331 3.55341 3.56920 Alpha virt. eigenvalues -- 3.57729 3.59698 3.62409 3.65255 3.65933 Alpha virt. eigenvalues -- 3.67915 3.69033 3.69324 3.72842 3.74246 Alpha virt. eigenvalues -- 3.76139 3.77453 3.78828 3.86037 3.87627 Alpha virt. eigenvalues -- 3.88928 3.90771 3.91839 3.93147 3.95013 Alpha virt. eigenvalues -- 3.97834 3.99273 4.00362 4.01193 4.02213 Alpha virt. eigenvalues -- 4.03863 4.06942 4.08191 4.09453 4.10515 Alpha virt. eigenvalues -- 4.11389 4.11906 4.13469 4.13481 4.15084 Alpha virt. eigenvalues -- 4.16914 4.18989 4.19890 4.22446 4.24094 Alpha virt. eigenvalues -- 4.25650 4.27450 4.30027 4.31638 4.34694 Alpha virt. eigenvalues -- 4.35465 4.36719 4.40176 4.43386 4.44056 Alpha virt. eigenvalues -- 4.46499 4.52679 4.53880 4.59588 4.61302 Alpha virt. eigenvalues -- 4.62622 4.66502 4.66857 4.69683 4.71408 Alpha virt. eigenvalues -- 4.71997 4.75406 4.76696 4.81150 4.84341 Alpha virt. eigenvalues -- 4.89246 4.92440 4.95874 4.98554 5.00102 Alpha virt. eigenvalues -- 5.03091 5.08049 5.08655 5.10009 5.12445 Alpha virt. eigenvalues -- 5.16678 5.20033 5.23459 5.23665 5.26489 Alpha virt. eigenvalues -- 5.27827 5.28594 5.31915 5.34340 5.35095 Alpha virt. eigenvalues -- 5.37155 5.39061 5.39990 5.44458 5.45644 Alpha virt. eigenvalues -- 5.49420 5.53959 5.57404 5.59443 5.62395 Alpha virt. eigenvalues -- 5.64216 5.67604 5.68899 5.71496 5.71890 Alpha virt. eigenvalues -- 5.85434 5.91256 6.15659 6.22137 6.25362 Alpha virt. eigenvalues -- 6.40804 6.47151 6.60305 6.64373 6.68749 Alpha virt. eigenvalues -- 6.75936 6.81745 6.87128 6.88903 6.92788 Alpha virt. eigenvalues -- 7.09352 7.21417 7.23766 7.46974 7.62685 Alpha virt. eigenvalues -- 23.19572 23.65106 23.72947 23.82746 23.91576 Alpha virt. eigenvalues -- 44.44792 44.55808 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.726001 -0.188378 0.038869 -0.001104 -0.004891 0.005242 2 C -0.188378 6.159692 -0.582271 -0.067038 -0.055018 0.006803 3 C 0.038869 -0.582271 6.600881 0.368074 0.494410 0.009690 4 H -0.001104 -0.067038 0.368074 0.393450 -0.005638 0.002009 5 H -0.004891 -0.055018 0.494410 -0.005638 0.476736 -0.001751 6 C 0.005242 0.006803 0.009690 0.002009 -0.001751 5.189478 7 O -0.000949 0.024704 -0.016277 0.005838 0.000460 0.079887 8 H 0.080470 0.098351 -0.121517 -0.006148 0.001978 0.002210 9 C -0.002374 -0.006481 0.015590 -0.008797 0.000636 -0.074087 10 H 0.000701 -0.002958 0.002851 0.000122 -0.000163 -0.023508 11 H -0.001476 0.012761 -0.038435 -0.003996 -0.001439 -0.068429 12 H 0.000077 -0.001266 0.002984 -0.000576 0.000203 -0.009468 13 C -0.021047 0.042034 -0.144985 0.005772 -0.013250 0.003055 14 H 0.012359 -0.075281 0.045574 0.000235 -0.000945 -0.002565 15 H 0.002942 -0.008111 -0.049099 0.000137 -0.011753 -0.000159 16 H -0.007733 -0.059284 -0.016822 0.000908 -0.000895 0.001199 17 H 0.003047 0.014868 -0.022498 0.000263 -0.001020 0.369306 7 8 9 10 11 12 1 O -0.000949 0.080470 -0.002374 0.000701 -0.001476 0.000077 2 C 0.024704 0.098351 -0.006481 -0.002958 0.012761 -0.001266 3 C -0.016277 -0.121517 0.015590 0.002851 -0.038435 0.002984 4 H 0.005838 -0.006148 -0.008797 0.000122 -0.003996 -0.000576 5 H 0.000460 0.001978 0.000636 -0.000163 -0.001439 0.000203 6 C 0.079887 0.002210 -0.074087 -0.023508 -0.068429 -0.009468 7 O 8.615545 -0.030460 -0.013497 -0.014841 0.007359 -0.004992 8 H -0.030460 0.597451 0.006500 -0.000262 0.001261 -0.000354 9 C -0.013497 0.006500 5.969237 0.411673 0.408020 0.338192 10 H -0.014841 -0.000262 0.411673 0.353423 -0.002322 0.024165 11 H 0.007359 0.001261 0.408020 -0.002322 0.442804 0.015009 12 H -0.004992 -0.000354 0.338192 0.024165 0.015009 0.295819 13 C 0.001425 -0.015010 -0.001219 -0.000099 0.000445 -0.000072 14 H 0.000809 -0.010524 -0.000211 0.000051 -0.000345 0.000015 15 H -0.000384 -0.001599 -0.000100 -0.000016 0.000095 -0.000007 16 H -0.000070 0.006134 0.000141 -0.000001 -0.000003 -0.000005 17 H -0.030802 0.002848 -0.087372 -0.006042 -0.003026 0.002857 13 14 15 16 17 1 O -0.021047 0.012359 0.002942 -0.007733 0.003047 2 C 0.042034 -0.075281 -0.008111 -0.059284 0.014868 3 C -0.144985 0.045574 -0.049099 -0.016822 -0.022498 4 H 0.005772 0.000235 0.000137 0.000908 0.000263 5 H -0.013250 -0.000945 -0.011753 -0.000895 -0.001020 6 C 0.003055 -0.002565 -0.000159 0.001199 0.369306 7 O 0.001425 0.000809 -0.000384 -0.000070 -0.030802 8 H -0.015010 -0.010524 -0.001599 0.006134 0.002848 9 C -0.001219 -0.000211 -0.000100 0.000141 -0.087372 10 H -0.000099 0.000051 -0.000016 -0.000001 -0.006042 11 H 0.000445 -0.000345 0.000095 -0.000003 -0.003026 12 H -0.000072 0.000015 -0.000007 -0.000005 0.002857 13 C 5.968966 0.399267 0.416622 0.427555 0.001252 14 H 0.399267 0.385501 0.004135 0.007980 0.000124 15 H 0.416622 0.004135 0.365328 0.018478 0.000077 16 H 0.427555 0.007980 0.018478 0.355816 -0.000366 17 H 0.001252 0.000124 0.000077 -0.000366 0.493420 Mulliken charges: 1 1 O -0.641756 2 C 0.686873 3 C -0.587020 4 H 0.316490 5 H 0.122340 6 C 0.511088 7 O -0.623756 8 H 0.388672 9 C -0.955851 10 H 0.257227 11 H 0.231717 12 H 0.337418 13 C -1.070710 14 H 0.233823 15 H 0.263412 16 H 0.266969 17 H 0.263066 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.253085 2 C 0.686873 3 C -0.148190 6 C 0.774153 7 O -0.623756 9 C -0.129489 13 C -0.306507 Electronic spatial extent (au): = 1093.2277 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8289 Y= -3.4434 Z= 1.3384 Tot= 4.1222 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9015 YY= -49.6990 ZZ= -43.2605 XY= 0.5805 XZ= -0.5884 YZ= -0.1801 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3855 YY= -5.4120 ZZ= 1.0265 XY= 0.5805 XZ= -0.5884 YZ= -0.1801 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.4581 YYY= -55.7928 ZZZ= 11.6700 XYY= 3.0907 XXY= -26.7219 XXZ= 10.6356 XZZ= -7.2485 YZZ= -11.6911 YYZ= 0.0818 XYZ= -2.1974 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -906.5939 YYYY= -319.9864 ZZZZ= -152.8398 XXXY= 41.3996 XXXZ= 3.7746 YYYX= 45.9124 YYYZ= -10.6465 ZZZX= 20.7997 ZZZY= -9.1497 XXYY= -239.7939 XXZZ= -184.6766 YYZZ= -76.9740 XXYZ= -0.8781 YYXZ= 1.1517 ZZXY= 13.4706 N-N= 3.001315758676D+02 E-N=-1.410727152986D+03 KE= 3.453074180716D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.528 6.950 90.021 7.593 1.371 80.523 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000075329 -0.000094101 0.000286169 2 6 0.000028802 -0.000016222 0.000090636 3 6 0.000100297 0.000000676 -0.000003280 4 1 0.000054680 0.000005020 0.000058469 5 1 0.000196930 0.000050146 -0.000156352 6 6 -0.000078490 0.000189871 -0.000274639 7 8 -0.000092805 -0.000176805 -0.000382347 8 1 -0.000087364 -0.000062090 0.000290782 9 6 -0.000138641 0.000055573 0.000062397 10 1 -0.000311826 -0.000098882 0.000156152 11 1 -0.000053676 0.000063446 0.000037977 12 1 0.000058660 0.000017023 0.000208509 13 6 0.000098797 -0.000053797 -0.000003186 14 1 0.000108744 -0.000213510 0.000006652 15 1 0.000174698 -0.000012887 -0.000161890 16 1 0.000048068 0.000059509 0.000026785 17 1 -0.000031546 0.000287031 -0.000242832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382347 RMS 0.000145306 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000312024 Current lowest Hessian eigenvalue = 0.0000207533 Pt134 Step number 1 out of a maximum of 40 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 4.09669 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.378741 1.480963 -0.146539 2 6 0 1.432228 0.131123 -0.307532 3 6 0 0.592894 -0.561321 -1.077061 4 1 0 -0.182055 -0.074396 -1.653915 5 1 0 0.687915 -1.633945 -1.147198 6 6 0 -1.665280 0.751258 0.553603 7 8 0 -1.480554 1.787279 -0.042225 8 1 0 0.527556 1.821794 -0.455307 9 6 0 -2.632433 -0.298731 0.122110 10 1 0 -3.038741 -0.068155 -0.859185 11 1 0 -2.130062 -1.266683 0.114357 12 1 0 -3.438251 -0.359774 0.856898 13 6 0 2.548045 -0.460996 0.486898 14 1 0 2.422775 -0.212673 1.541632 15 1 0 2.579877 -1.540666 0.371104 16 1 0 3.499739 -0.037833 0.162573 17 1 0 -1.102394 0.542755 1.479786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360459 0.000000 3 C 2.377887 1.332716 0.000000 4 H 2.669721 2.112083 1.081852 0.000000 5 H 3.343832 2.091532 1.079107 1.856287 0.000000 6 C 3.207606 3.274244 3.079169 2.784744 3.757585 7 O 2.877547 3.361181 3.299393 2.783789 4.198571 8 H 0.967481 1.923184 2.463754 2.352817 3.527969 9 C 4.396477 4.109846 3.451044 3.034625 3.797190 10 H 4.735164 4.509278 3.671438 2.965179 4.052482 11 H 4.464228 3.849904 3.054751 2.888437 3.109244 12 H 5.253438 5.031743 4.475595 4.121703 4.760794 13 C 2.353660 1.492237 2.505722 3.490843 2.739738 14 H 2.609278 2.125743 3.213654 4.125019 3.501366 15 H 3.292556 2.138346 2.646583 3.725443 2.427646 16 H 2.626962 2.127005 3.203198 4.105677 3.488471 17 H 3.111463 3.128619 3.260437 3.323850 3.852827 6 7 8 9 10 6 C 0.000000 7 O 1.209328 0.000000 8 H 2.640545 2.050447 0.000000 9 C 1.491325 2.388571 3.849100 0.000000 10 H 2.133964 2.556952 4.056291 1.086826 0.000000 11 H 2.116848 3.126190 4.114140 1.090581 1.791634 12 H 2.114192 3.041519 4.712616 1.092237 1.785943 13 C 4.384759 4.643739 3.190807 5.195840 5.760072 14 H 4.314807 4.663087 3.423255 5.251436 5.967660 15 H 4.827793 5.266228 4.025061 5.364008 5.937236 16 H 5.239561 5.308135 3.560037 6.137854 6.617902 17 H 1.103688 2.002089 2.835007 2.211877 3.097326 11 12 13 14 15 11 H 0.000000 12 H 1.756477 0.000000 13 C 4.761576 5.998573 0.000000 14 H 4.886346 5.902722 1.090788 0.000000 15 H 4.724882 6.152103 1.086329 1.777184 0.000000 16 H 5.762557 6.980075 1.090860 1.758472 1.774299 17 H 2.488888 2.580460 3.913955 3.605734 4.373665 16 17 16 H 0.000000 17 H 4.822009 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2283124 1.3383371 1.1632744 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 300.0728366996 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.378741 1.480963 -0.146539 2 C 2 1.9255 1.100 1.432228 0.131123 -0.307532 3 C 3 1.9255 1.100 0.592894 -0.561321 -1.077061 4 H 4 1.4430 1.100 -0.182055 -0.074396 -1.653915 5 H 5 1.4430 1.100 0.687915 -1.633945 -1.147198 6 C 6 1.9255 1.100 -1.665280 0.751258 0.553603 7 O 7 1.7500 1.100 -1.480554 1.787279 -0.042225 8 H 8 1.4430 1.100 0.527556 1.821794 -0.455307 9 C 9 1.9255 1.100 -2.632433 -0.298731 0.122110 10 H 10 1.4430 1.100 -3.038741 -0.068155 -0.859185 11 H 11 1.4430 1.100 -2.130062 -1.266683 0.114357 12 H 12 1.4430 1.100 -3.438251 -0.359774 0.856898 13 C 13 1.9255 1.100 2.548045 -0.460996 0.486898 14 H 14 1.4430 1.100 2.422775 -0.212673 1.541632 15 H 15 1.4430 1.100 2.579877 -1.540666 0.371104 16 H 16 1.4430 1.100 3.499739 -0.037833 0.162573 17 H 17 1.4430 1.100 -1.102394 0.542755 1.479786 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.36D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001867 -0.000643 -0.001669 Rot= 0.999999 0.000856 0.001077 -0.000003 Ang= 0.16 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5938947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1402. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1379 1246. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1402. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 1395 1245. Error on total polarization charges = 0.01168 SCF Done: E(RM062X) = -346.964999309 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11431525D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64854 -19.64052 -10.64336 -10.60393 -10.54296 Alpha occ. eigenvalues -- -10.53315 -10.51738 -1.19094 -1.17890 -0.87962 Alpha occ. eigenvalues -- -0.85397 -0.78919 -0.67660 -0.67227 -0.57779 Alpha occ. eigenvalues -- -0.56452 -0.54571 -0.52642 -0.52343 -0.50880 Alpha occ. eigenvalues -- -0.46868 -0.46366 -0.45042 -0.44313 -0.43280 Alpha occ. eigenvalues -- -0.42194 -0.34714 -0.29290 Alpha virt. eigenvalues -- 0.00298 0.01449 0.03027 0.03461 0.03706 Alpha virt. eigenvalues -- 0.05841 0.05969 0.06157 0.07535 0.07810 Alpha virt. eigenvalues -- 0.08363 0.09387 0.10389 0.10689 0.11930 Alpha virt. eigenvalues -- 0.12410 0.13452 0.14355 0.14804 0.15583 Alpha virt. eigenvalues -- 0.16401 0.16682 0.17912 0.18702 0.18932 Alpha virt. eigenvalues -- 0.19436 0.20386 0.21298 0.22136 0.22739 Alpha virt. eigenvalues -- 0.24370 0.24756 0.25098 0.25743 0.26244 Alpha virt. eigenvalues -- 0.26643 0.26981 0.27585 0.28218 0.28337 Alpha virt. eigenvalues -- 0.28788 0.29593 0.29836 0.30101 0.30623 Alpha virt. eigenvalues -- 0.31008 0.31505 0.31990 0.32082 0.33177 Alpha virt. eigenvalues -- 0.33786 0.34202 0.35228 0.35689 0.36029 Alpha virt. eigenvalues -- 0.36624 0.36776 0.38141 0.38597 0.38877 Alpha virt. eigenvalues -- 0.39399 0.40336 0.40477 0.40955 0.41419 Alpha virt. eigenvalues -- 0.42231 0.43188 0.43405 0.44607 0.44731 Alpha virt. eigenvalues -- 0.45731 0.46184 0.46757 0.46952 0.47670 Alpha virt. eigenvalues -- 0.48220 0.49526 0.49981 0.50757 0.50814 Alpha virt. eigenvalues -- 0.51908 0.52124 0.53712 0.54286 0.55433 Alpha virt. eigenvalues -- 0.56005 0.56525 0.57469 0.57993 0.59523 Alpha virt. eigenvalues -- 0.60268 0.61548 0.62465 0.62665 0.64492 Alpha virt. eigenvalues -- 0.64692 0.66207 0.67337 0.67688 0.68729 Alpha virt. eigenvalues -- 0.69259 0.70132 0.71109 0.71651 0.72117 Alpha virt. eigenvalues -- 0.73366 0.73911 0.74073 0.74912 0.75352 Alpha virt. eigenvalues -- 0.75516 0.76262 0.77821 0.78829 0.78994 Alpha virt. eigenvalues -- 0.79727 0.80804 0.81384 0.82109 0.84090 Alpha virt. eigenvalues -- 0.85064 0.85864 0.86779 0.88751 0.91384 Alpha virt. eigenvalues -- 0.91830 0.93328 0.94772 0.97425 0.98275 Alpha virt. eigenvalues -- 0.99375 1.00146 1.02001 1.03609 1.05447 Alpha virt. eigenvalues -- 1.06608 1.06728 1.07682 1.09470 1.10950 Alpha virt. eigenvalues -- 1.11493 1.12906 1.14386 1.17374 1.18421 Alpha virt. eigenvalues -- 1.18961 1.20248 1.21672 1.23098 1.23847 Alpha virt. eigenvalues -- 1.25386 1.26669 1.27576 1.28283 1.28608 Alpha virt. eigenvalues -- 1.29737 1.30643 1.33522 1.34267 1.35120 Alpha virt. eigenvalues -- 1.37309 1.38403 1.39619 1.41351 1.41562 Alpha virt. eigenvalues -- 1.42764 1.45759 1.46263 1.49007 1.49780 Alpha virt. eigenvalues -- 1.53233 1.56129 1.59113 1.59680 1.60462 Alpha virt. eigenvalues -- 1.60779 1.62553 1.63167 1.64931 1.65404 Alpha virt. eigenvalues -- 1.66368 1.66723 1.67594 1.69795 1.70820 Alpha virt. eigenvalues -- 1.72874 1.78223 1.82995 1.86157 1.86957 Alpha virt. eigenvalues -- 1.87773 1.89333 1.90763 1.91612 1.95185 Alpha virt. eigenvalues -- 1.98299 2.00772 2.05068 2.07203 2.09179 Alpha virt. eigenvalues -- 2.10423 2.11731 2.14469 2.17218 2.19902 Alpha virt. eigenvalues -- 2.21786 2.23836 2.28246 2.28653 2.31085 Alpha virt. eigenvalues -- 2.35603 2.38562 2.43478 2.48443 2.50208 Alpha virt. eigenvalues -- 2.52902 2.59093 2.61484 2.64721 2.72340 Alpha virt. eigenvalues -- 2.73894 2.76495 2.77532 2.79277 2.80115 Alpha virt. eigenvalues -- 2.81230 2.82178 2.84687 2.85696 2.87611 Alpha virt. eigenvalues -- 2.88680 2.89420 2.89986 2.91686 2.92993 Alpha virt. eigenvalues -- 2.96364 2.96635 2.99780 3.00096 3.00508 Alpha virt. eigenvalues -- 3.02083 3.02479 3.04467 3.05302 3.06697 Alpha virt. eigenvalues -- 3.07451 3.09023 3.11172 3.12202 3.14052 Alpha virt. eigenvalues -- 3.15613 3.16612 3.20455 3.22526 3.23791 Alpha virt. eigenvalues -- 3.23903 3.26117 3.27229 3.27867 3.28639 Alpha virt. eigenvalues -- 3.32121 3.33229 3.34268 3.36501 3.37527 Alpha virt. eigenvalues -- 3.37888 3.38796 3.43726 3.44930 3.45913 Alpha virt. eigenvalues -- 3.47882 3.48021 3.48649 3.50568 3.51668 Alpha virt. eigenvalues -- 3.52467 3.52942 3.54377 3.55342 3.56912 Alpha virt. eigenvalues -- 3.57704 3.59683 3.62300 3.65122 3.66112 Alpha virt. eigenvalues -- 3.67860 3.68977 3.69408 3.72777 3.74174 Alpha virt. eigenvalues -- 3.76201 3.77353 3.78894 3.85985 3.87690 Alpha virt. eigenvalues -- 3.89044 3.90741 3.91726 3.93122 3.95090 Alpha virt. eigenvalues -- 3.97857 3.99254 4.00280 4.01141 4.02222 Alpha virt. eigenvalues -- 4.03812 4.07021 4.08074 4.09386 4.10548 Alpha virt. eigenvalues -- 4.11404 4.11865 4.13425 4.13487 4.15082 Alpha virt. eigenvalues -- 4.16890 4.18934 4.19970 4.22411 4.23900 Alpha virt. eigenvalues -- 4.25558 4.27454 4.30068 4.31605 4.34740 Alpha virt. eigenvalues -- 4.35462 4.36741 4.40216 4.43409 4.43781 Alpha virt. eigenvalues -- 4.46528 4.52612 4.53814 4.59497 4.61384 Alpha virt. eigenvalues -- 4.62728 4.66390 4.66828 4.69723 4.71294 Alpha virt. eigenvalues -- 4.71869 4.75398 4.76737 4.81160 4.84350 Alpha virt. eigenvalues -- 4.89259 4.92390 4.95830 4.98595 5.00087 Alpha virt. eigenvalues -- 5.03190 5.07943 5.08684 5.09996 5.12507 Alpha virt. eigenvalues -- 5.16652 5.20015 5.23402 5.23655 5.26567 Alpha virt. eigenvalues -- 5.27976 5.28525 5.31933 5.34270 5.35056 Alpha virt. eigenvalues -- 5.37253 5.38995 5.39988 5.44552 5.45605 Alpha virt. eigenvalues -- 5.49425 5.53880 5.57358 5.59425 5.62353 Alpha virt. eigenvalues -- 5.64189 5.67624 5.68887 5.71561 5.71884 Alpha virt. eigenvalues -- 5.85353 5.91299 6.15538 6.22112 6.25404 Alpha virt. eigenvalues -- 6.40745 6.46800 6.60798 6.64558 6.68671 Alpha virt. eigenvalues -- 6.75897 6.81858 6.87076 6.88702 6.92879 Alpha virt. eigenvalues -- 7.09347 7.21484 7.23802 7.47030 7.62807 Alpha virt. eigenvalues -- 23.19516 23.65014 23.72895 23.82626 23.91516 Alpha virt. eigenvalues -- 44.44773 44.55823 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.724977 -0.183089 0.036101 -0.001893 -0.004824 0.004226 2 C -0.183089 6.145219 -0.572354 -0.065623 -0.054617 0.007808 3 C 0.036101 -0.572354 6.587365 0.367148 0.494996 0.012200 4 H -0.001893 -0.065623 0.367148 0.396860 -0.006251 0.001679 5 H -0.004824 -0.054617 0.494996 -0.006251 0.477185 -0.001730 6 C 0.004226 0.007808 0.012200 0.001679 -0.001730 5.193729 7 O -0.000470 0.024229 -0.015431 0.006734 0.000391 0.077389 8 H 0.079499 0.097467 -0.122080 -0.005951 0.001936 0.002526 9 C -0.002467 -0.005758 0.013821 -0.008741 0.000402 -0.072594 10 H 0.000649 -0.002756 0.002722 0.000234 -0.000157 -0.023936 11 H -0.001419 0.012352 -0.037138 -0.004004 -0.001303 -0.067412 12 H 0.000087 -0.001312 0.002974 -0.000525 0.000202 -0.009823 13 C -0.021063 0.038907 -0.142409 0.005885 -0.012967 0.002557 14 H 0.012381 -0.074851 0.044978 0.000174 -0.000930 -0.002302 15 H 0.003113 -0.008597 -0.048980 0.000175 -0.011753 -0.000223 16 H -0.008157 -0.058499 -0.017281 0.000879 -0.000945 0.001177 17 H 0.003714 0.013697 -0.023391 0.000402 -0.000900 0.366403 7 8 9 10 11 12 1 O -0.000470 0.079499 -0.002467 0.000649 -0.001419 0.000087 2 C 0.024229 0.097467 -0.005758 -0.002756 0.012352 -0.001312 3 C -0.015431 -0.122080 0.013821 0.002722 -0.037138 0.002974 4 H 0.006734 -0.005951 -0.008741 0.000234 -0.004004 -0.000525 5 H 0.000391 0.001936 0.000402 -0.000157 -0.001303 0.000202 6 C 0.077389 0.002526 -0.072594 -0.023936 -0.067412 -0.009823 7 O 8.620269 -0.032729 -0.013617 -0.015085 0.007278 -0.005283 8 H -0.032729 0.599883 0.006623 -0.000225 0.001262 -0.000366 9 C -0.013617 0.006623 5.970834 0.411991 0.406704 0.338082 10 H -0.015085 -0.000225 0.411991 0.352444 -0.001916 0.024547 11 H 0.007278 0.001262 0.406704 -0.001916 0.442063 0.014802 12 H -0.005283 -0.000366 0.338082 0.024547 0.014802 0.296307 13 C 0.001429 -0.015534 -0.001288 -0.000090 0.000412 -0.000069 14 H 0.000767 -0.010412 -0.000186 0.000046 -0.000323 0.000013 15 H -0.000376 -0.001667 -0.000112 -0.000015 0.000086 -0.000006 16 H -0.000065 0.006213 0.000134 -0.000001 -0.000001 -0.000005 17 H -0.030445 0.002944 -0.088442 -0.005885 -0.002699 0.003023 13 14 15 16 17 1 O -0.021063 0.012381 0.003113 -0.008157 0.003714 2 C 0.038907 -0.074851 -0.008597 -0.058499 0.013697 3 C -0.142409 0.044978 -0.048980 -0.017281 -0.023391 4 H 0.005885 0.000174 0.000175 0.000879 0.000402 5 H -0.012967 -0.000930 -0.011753 -0.000945 -0.000900 6 C 0.002557 -0.002302 -0.000223 0.001177 0.366403 7 O 0.001429 0.000767 -0.000376 -0.000065 -0.030445 8 H -0.015534 -0.010412 -0.001667 0.006213 0.002944 9 C -0.001288 -0.000186 -0.000112 0.000134 -0.088442 10 H -0.000090 0.000046 -0.000015 -0.000001 -0.005885 11 H 0.000412 -0.000323 0.000086 -0.000001 -0.002699 12 H -0.000069 0.000013 -0.000006 -0.000005 0.003023 13 C 5.969895 0.399975 0.416501 0.427583 0.001579 14 H 0.399975 0.384431 0.004438 0.008152 -0.000033 15 H 0.416501 0.004438 0.365028 0.018377 0.000125 16 H 0.427583 0.008152 0.018377 0.355878 -0.000348 17 H 0.001579 -0.000033 0.000125 -0.000348 0.495274 Mulliken charges: 1 1 O -0.641365 2 C 0.687776 3 C -0.583242 4 H 0.312817 5 H 0.121264 6 C 0.508326 7 O -0.624987 8 H 0.390609 9 C -0.955388 10 H 0.257432 11 H 0.231254 12 H 0.337351 13 C -1.071303 14 H 0.233681 15 H 0.263886 16 H 0.266909 17 H 0.264982 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.250756 2 C 0.687776 3 C -0.149162 6 C 0.773307 7 O -0.624987 9 C -0.129352 13 C -0.306827 Electronic spatial extent (au): = 1094.9900 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8408 Y= -3.4280 Z= 1.3692 Tot= 4.1249 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.8406 YY= -49.6655 ZZ= -43.3045 XY= 0.5542 XZ= -0.6821 YZ= -0.0732 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4296 YY= -5.3953 ZZ= 0.9657 XY= 0.5542 XZ= -0.6821 YZ= -0.0732 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.4432 YYY= -55.6530 ZZZ= 11.8679 XYY= 3.0959 XXY= -26.6824 XXZ= 10.7332 XZZ= -7.1943 YZZ= -11.7731 YYZ= 0.3235 XYZ= -2.3653 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -909.6331 YYYY= -319.6422 ZZZZ= -152.2804 XXXY= 42.2586 XXXZ= 2.7078 YYYX= 46.5120 YYYZ= -9.7915 ZZZX= 19.8020 ZZZY= -8.7369 XXYY= -240.0997 XXZZ= -185.1130 YYZZ= -76.8446 XXYZ= -0.6458 YYXZ= 0.4193 ZZXY= 13.7362 N-N= 3.000728366996D+02 E-N=-1.410606644433D+03 KE= 3.453063559217D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.480 6.913 89.899 7.597 1.368 80.674 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000078465 -0.000137900 0.000276647 2 6 0.000018684 -0.000007291 0.000083558 3 6 0.000112368 -0.000003589 0.000000161 4 1 0.000060923 -0.000002707 0.000052543 5 1 0.000198218 0.000082492 -0.000154626 6 6 -0.000072136 0.000255508 -0.000318108 7 8 -0.000110823 -0.000300161 -0.000298545 8 1 -0.000089881 -0.000066951 0.000272560 9 6 -0.000154287 0.000095819 0.000061946 10 1 -0.000284668 -0.000101389 0.000201899 11 1 -0.000065409 0.000062236 0.000037056 12 1 0.000087789 0.000037792 0.000175974 13 6 0.000100018 -0.000051612 0.000006886 14 1 0.000106323 -0.000210894 -0.000010947 15 1 0.000169066 0.000018066 -0.000154004 16 1 0.000034100 0.000056595 0.000040200 17 1 -0.000031818 0.000273987 -0.000273202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318108 RMS 0.000149819 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 40 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 4.19665 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.374263 1.477907 -0.131306 2 6 0 1.433988 0.129632 -0.302870 3 6 0 0.598149 -0.561170 -1.077759 4 1 0 -0.178988 -0.074120 -1.651447 5 1 0 0.698949 -1.632713 -1.155925 6 6 0 -1.669246 0.755835 0.542236 7 8 0 -1.484369 1.784832 -0.065695 8 1 0 0.522857 1.818182 -0.440633 9 6 0 -2.639238 -0.297278 0.125655 10 1 0 -3.055893 -0.072314 -0.852563 11 1 0 -2.133833 -1.263785 0.116757 12 1 0 -3.436902 -0.358064 0.869208 13 6 0 2.552968 -0.463462 0.486445 14 1 0 2.427862 -0.223366 1.543087 15 1 0 2.589261 -1.542128 0.362767 16 1 0 3.502556 -0.034014 0.164167 17 1 0 -1.102385 0.556027 1.467877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360459 0.000000 3 C 2.378227 1.332774 0.000000 4 H 2.670620 2.112313 1.081794 0.000000 5 H 3.343928 2.091374 1.079108 1.856213 0.000000 6 C 3.199687 3.276644 3.082202 2.778838 3.767925 7 O 2.875811 3.363443 3.296192 2.770258 4.199416 8 H 0.967659 1.923627 2.464328 2.353606 3.528643 9 C 4.396078 4.117895 3.463888 3.043143 3.816978 10 H 4.748651 4.527911 3.693469 2.985766 4.077463 11 H 4.459277 3.853186 3.063374 2.891931 3.127375 12 H 5.245867 5.033605 4.484816 4.128962 4.778196 13 C 2.353694 1.492279 2.505514 3.490810 2.738963 14 H 2.609214 2.126018 3.214156 4.125893 3.501438 15 H 3.292558 2.138342 2.646114 3.724957 2.426502 16 H 2.627326 2.126941 3.202476 4.105099 3.486933 17 H 3.088857 3.122586 3.258866 3.313597 3.862605 6 7 8 9 10 6 C 0.000000 7 O 1.209378 0.000000 8 H 2.626771 2.042216 0.000000 9 C 1.491131 2.388623 3.846387 0.000000 10 H 2.134030 2.556920 4.068305 1.086793 0.000000 11 H 2.115594 3.122364 4.106970 1.090710 1.791473 12 H 2.114778 3.046052 4.704404 1.092170 1.786425 13 C 4.395098 4.654007 3.191665 5.207379 5.779728 14 H 4.329761 4.682584 3.425217 5.262137 5.986111 15 H 4.842285 5.276997 4.025811 5.379876 5.958618 16 H 5.245411 5.313235 3.560200 6.147555 6.636901 17 H 1.103660 2.001928 2.806574 2.211697 3.097651 11 12 13 14 15 11 H 0.000000 12 H 1.756275 0.000000 13 C 4.768992 6.003012 0.000000 14 H 4.891416 5.904889 1.090775 0.000000 15 H 4.737679 6.162234 1.086339 1.777172 0.000000 16 H 5.769182 6.982705 1.090874 1.758478 1.774249 17 H 2.490205 2.577582 3.919716 3.616042 4.387684 16 17 16 H 0.000000 17 H 4.822167 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2429378 1.3343022 1.1606680 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 300.0192693389 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.374263 1.477907 -0.131306 2 C 2 1.9255 1.100 1.433988 0.129632 -0.302870 3 C 3 1.9255 1.100 0.598149 -0.561170 -1.077759 4 H 4 1.4430 1.100 -0.178988 -0.074120 -1.651447 5 H 5 1.4430 1.100 0.698949 -1.632713 -1.155925 6 C 6 1.9255 1.100 -1.669246 0.755835 0.542236 7 O 7 1.7500 1.100 -1.484369 1.784832 -0.065695 8 H 8 1.4430 1.100 0.522857 1.818182 -0.440633 9 C 9 1.9255 1.100 -2.639238 -0.297278 0.125655 10 H 10 1.4430 1.100 -3.055893 -0.072314 -0.852563 11 H 11 1.4430 1.100 -2.133833 -1.263785 0.116757 12 H 12 1.4430 1.100 -3.436902 -0.358064 0.869208 13 C 13 1.9255 1.100 2.552968 -0.463462 0.486445 14 H 14 1.4430 1.100 2.427862 -0.223366 1.543087 15 H 15 1.4430 1.100 2.589261 -1.542128 0.362767 16 H 16 1.4430 1.100 3.502556 -0.034014 0.164167 17 H 17 1.4430 1.100 -1.102385 0.556027 1.467877 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.36D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001918 -0.000789 -0.001566 Rot= 0.999999 0.000828 0.001067 -0.000015 Ang= 0.15 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5863212. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1384. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1397 1232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1384. Iteration 1 A^-1*A deviation from orthogonality is 1.35D-15 for 1374 1152. Error on total polarization charges = 0.01167 SCF Done: E(RM062X) = -346.965096446 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11603871D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64840 -19.64086 -10.64358 -10.60389 -10.54310 Alpha occ. eigenvalues -- -10.53311 -10.51728 -1.19125 -1.17879 -0.87956 Alpha occ. eigenvalues -- -0.85419 -0.78910 -0.67659 -0.67247 -0.57809 Alpha occ. eigenvalues -- -0.56443 -0.54573 -0.52667 -0.52335 -0.50887 Alpha occ. eigenvalues -- -0.46880 -0.46365 -0.45035 -0.44324 -0.43283 Alpha occ. eigenvalues -- -0.42187 -0.34746 -0.29282 Alpha virt. eigenvalues -- 0.00276 0.01447 0.03029 0.03468 0.03709 Alpha virt. eigenvalues -- 0.05841 0.05980 0.06147 0.07544 0.07809 Alpha virt. eigenvalues -- 0.08369 0.09375 0.10391 0.10716 0.11908 Alpha virt. eigenvalues -- 0.12436 0.13472 0.14360 0.14810 0.15594 Alpha virt. eigenvalues -- 0.16382 0.16673 0.17879 0.18739 0.18876 Alpha virt. eigenvalues -- 0.19463 0.20394 0.21310 0.22151 0.22738 Alpha virt. eigenvalues -- 0.24361 0.24733 0.25077 0.25739 0.26252 Alpha virt. eigenvalues -- 0.26670 0.26963 0.27588 0.28191 0.28304 Alpha virt. eigenvalues -- 0.28859 0.29579 0.29838 0.30081 0.30658 Alpha virt. eigenvalues -- 0.31007 0.31489 0.31979 0.32036 0.33183 Alpha virt. eigenvalues -- 0.33812 0.34198 0.35198 0.35635 0.36003 Alpha virt. eigenvalues -- 0.36599 0.36771 0.38113 0.38563 0.38821 Alpha virt. eigenvalues -- 0.39371 0.40410 0.40484 0.40961 0.41412 Alpha virt. eigenvalues -- 0.42266 0.43183 0.43425 0.44624 0.44705 Alpha virt. eigenvalues -- 0.45709 0.46204 0.46737 0.46912 0.47628 Alpha virt. eigenvalues -- 0.48251 0.49474 0.50001 0.50707 0.50840 Alpha virt. eigenvalues -- 0.51874 0.52094 0.53726 0.54305 0.55373 Alpha virt. eigenvalues -- 0.56023 0.56547 0.57446 0.58040 0.59452 Alpha virt. eigenvalues -- 0.60384 0.61638 0.62465 0.62765 0.64416 Alpha virt. eigenvalues -- 0.64774 0.66224 0.67336 0.67696 0.68725 Alpha virt. eigenvalues -- 0.69183 0.70124 0.71071 0.71635 0.72153 Alpha virt. eigenvalues -- 0.73405 0.73828 0.74151 0.74925 0.75332 Alpha virt. eigenvalues -- 0.75544 0.76204 0.77768 0.78899 0.79037 Alpha virt. eigenvalues -- 0.79739 0.80788 0.81362 0.82093 0.84172 Alpha virt. eigenvalues -- 0.85063 0.85893 0.86753 0.88683 0.91256 Alpha virt. eigenvalues -- 0.91924 0.93278 0.94819 0.97406 0.98302 Alpha virt. eigenvalues -- 0.99472 1.00152 1.02041 1.03582 1.05515 Alpha virt. eigenvalues -- 1.06567 1.06730 1.07790 1.09425 1.10953 Alpha virt. eigenvalues -- 1.11530 1.12780 1.14269 1.17146 1.18341 Alpha virt. eigenvalues -- 1.18973 1.20235 1.21597 1.23036 1.23901 Alpha virt. eigenvalues -- 1.25340 1.26603 1.27678 1.28272 1.28586 Alpha virt. eigenvalues -- 1.29732 1.30673 1.33495 1.34241 1.35153 Alpha virt. eigenvalues -- 1.37268 1.38469 1.39660 1.41306 1.41462 Alpha virt. eigenvalues -- 1.42568 1.45814 1.46242 1.49156 1.49755 Alpha virt. eigenvalues -- 1.53305 1.56121 1.59195 1.59590 1.60364 Alpha virt. eigenvalues -- 1.60833 1.62481 1.63184 1.64896 1.65420 Alpha virt. eigenvalues -- 1.66304 1.66688 1.67549 1.69783 1.70765 Alpha virt. eigenvalues -- 1.72890 1.78159 1.82946 1.86166 1.86913 Alpha virt. eigenvalues -- 1.87741 1.89253 1.90737 1.91614 1.95290 Alpha virt. eigenvalues -- 1.98362 2.00851 2.05066 2.07204 2.09197 Alpha virt. eigenvalues -- 2.10278 2.11850 2.14600 2.17168 2.19923 Alpha virt. eigenvalues -- 2.21751 2.23766 2.28213 2.28592 2.30993 Alpha virt. eigenvalues -- 2.35634 2.38854 2.43455 2.48406 2.50233 Alpha virt. eigenvalues -- 2.53127 2.59014 2.61522 2.64827 2.72347 Alpha virt. eigenvalues -- 2.73754 2.76380 2.77549 2.79181 2.80102 Alpha virt. eigenvalues -- 2.81265 2.82132 2.84725 2.85631 2.87597 Alpha virt. eigenvalues -- 2.88654 2.89290 2.89935 2.91595 2.93044 Alpha virt. eigenvalues -- 2.96331 2.96725 2.99658 3.00036 3.00459 Alpha virt. eigenvalues -- 3.02136 3.02625 3.04325 3.05260 3.06669 Alpha virt. eigenvalues -- 3.07371 3.09012 3.11145 3.12162 3.14078 Alpha virt. eigenvalues -- 3.15513 3.16783 3.20478 3.22521 3.23582 Alpha virt. eigenvalues -- 3.24002 3.26196 3.27220 3.27857 3.28705 Alpha virt. eigenvalues -- 3.32207 3.33169 3.34384 3.36438 3.37333 Alpha virt. eigenvalues -- 3.37701 3.38850 3.43652 3.44803 3.45967 Alpha virt. eigenvalues -- 3.47912 3.48031 3.48622 3.50544 3.51744 Alpha virt. eigenvalues -- 3.52498 3.52991 3.54418 3.55357 3.56907 Alpha virt. eigenvalues -- 3.57685 3.59667 3.62175 3.64996 3.66292 Alpha virt. eigenvalues -- 3.67803 3.68923 3.69512 3.72732 3.74112 Alpha virt. eigenvalues -- 3.76255 3.77277 3.78958 3.85931 3.87757 Alpha virt. eigenvalues -- 3.89166 3.90708 3.91629 3.93093 3.95182 Alpha virt. eigenvalues -- 3.97853 3.99241 4.00231 4.01093 4.02226 Alpha virt. eigenvalues -- 4.03769 4.07113 4.07973 4.09321 4.10588 Alpha virt. eigenvalues -- 4.11429 4.11831 4.13380 4.13503 4.15089 Alpha virt. eigenvalues -- 4.16880 4.18885 4.20051 4.22373 4.23739 Alpha virt. eigenvalues -- 4.25477 4.27466 4.30089 4.31608 4.34786 Alpha virt. eigenvalues -- 4.35466 4.36769 4.40266 4.43375 4.43567 Alpha virt. eigenvalues -- 4.46571 4.52553 4.53757 4.59409 4.61471 Alpha virt. eigenvalues -- 4.62844 4.66294 4.66809 4.69776 4.71189 Alpha virt. eigenvalues -- 4.71750 4.75401 4.76775 4.81179 4.84361 Alpha virt. eigenvalues -- 4.89277 4.92351 4.95789 4.98638 5.00085 Alpha virt. eigenvalues -- 5.03301 5.07869 5.08728 5.09991 5.12580 Alpha virt. eigenvalues -- 5.16642 5.20001 5.23347 5.23653 5.26575 Alpha virt. eigenvalues -- 5.28039 5.28624 5.31956 5.34215 5.35027 Alpha virt. eigenvalues -- 5.37368 5.38949 5.39998 5.44654 5.45577 Alpha virt. eigenvalues -- 5.49449 5.53796 5.57329 5.59416 5.62311 Alpha virt. eigenvalues -- 5.64168 5.67642 5.68880 5.71641 5.71892 Alpha virt. eigenvalues -- 5.85293 5.91358 6.15414 6.22111 6.25450 Alpha virt. eigenvalues -- 6.40710 6.46474 6.61222 6.64825 6.68589 Alpha virt. eigenvalues -- 6.75886 6.81989 6.87015 6.88508 6.92962 Alpha virt. eigenvalues -- 7.09352 7.21554 7.23846 7.47103 7.62937 Alpha virt. eigenvalues -- 23.19482 23.64976 23.72863 23.82546 23.91473 Alpha virt. eigenvalues -- 44.44741 44.55860 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.723933 -0.177740 0.033087 -0.002702 -0.004751 0.003118 2 C -0.177740 6.130203 -0.561813 -0.064246 -0.054213 0.008805 3 C 0.033087 -0.561813 6.573119 0.366289 0.495494 0.014805 4 H -0.002702 -0.064246 0.366289 0.400515 -0.006944 0.001341 5 H -0.004751 -0.054213 0.495494 -0.006944 0.477759 -0.001718 6 C 0.003118 0.008805 0.014805 0.001341 -0.001718 5.198220 7 O 0.000028 0.023642 -0.014485 0.007606 0.000316 0.075117 8 H 0.078751 0.096419 -0.122448 -0.005758 0.001898 0.002756 9 C -0.002547 -0.004996 0.011958 -0.008697 0.000191 -0.071105 10 H 0.000595 -0.002553 0.002587 0.000344 -0.000147 -0.024447 11 H -0.001356 0.011916 -0.035728 -0.004027 -0.001168 -0.066295 12 H 0.000098 -0.001354 0.002965 -0.000475 0.000201 -0.010163 13 C -0.021161 0.035699 -0.139877 0.006006 -0.012690 0.002059 14 H 0.012367 -0.074388 0.044329 0.000115 -0.000924 -0.002037 15 H 0.003300 -0.009144 -0.048842 0.000215 -0.011745 -0.000288 16 H -0.008561 -0.057701 -0.017694 0.000854 -0.000988 0.001152 17 H 0.004443 0.012498 -0.024258 0.000549 -0.000776 0.363307 7 8 9 10 11 12 1 O 0.000028 0.078751 -0.002547 0.000595 -0.001356 0.000098 2 C 0.023642 0.096419 -0.004996 -0.002553 0.011916 -0.001354 3 C -0.014485 -0.122448 0.011958 0.002587 -0.035728 0.002965 4 H 0.007606 -0.005758 -0.008697 0.000344 -0.004027 -0.000475 5 H 0.000316 0.001898 0.000191 -0.000147 -0.001168 0.000201 6 C 0.075117 0.002756 -0.071105 -0.024447 -0.066295 -0.010163 7 O 8.624620 -0.034895 -0.013869 -0.015281 0.007169 -0.005588 8 H -0.034895 0.602153 0.006750 -0.000189 0.001262 -0.000377 9 C -0.013869 0.006750 5.972512 0.412262 0.405457 0.338007 10 H -0.015281 -0.000189 0.412262 0.351514 -0.001460 0.024919 11 H 0.007169 0.001262 0.405457 -0.001460 0.441220 0.014528 12 H -0.005588 -0.000377 0.338007 0.024919 0.014528 0.296908 13 C 0.001414 -0.016062 -0.001348 -0.000081 0.000377 -0.000065 14 H 0.000729 -0.010271 -0.000162 0.000042 -0.000301 0.000012 15 H -0.000368 -0.001743 -0.000122 -0.000014 0.000076 -0.000006 16 H -0.000061 0.006280 0.000127 -0.000001 0.000001 -0.000005 17 H -0.030132 0.003027 -0.089536 -0.005693 -0.002428 0.003197 13 14 15 16 17 1 O -0.021161 0.012367 0.003300 -0.008561 0.004443 2 C 0.035699 -0.074388 -0.009144 -0.057701 0.012498 3 C -0.139877 0.044329 -0.048842 -0.017694 -0.024258 4 H 0.006006 0.000115 0.000215 0.000854 0.000549 5 H -0.012690 -0.000924 -0.011745 -0.000988 -0.000776 6 C 0.002059 -0.002037 -0.000288 0.001152 0.363307 7 O 0.001414 0.000729 -0.000368 -0.000061 -0.030132 8 H -0.016062 -0.010271 -0.001743 0.006280 0.003027 9 C -0.001348 -0.000162 -0.000122 0.000127 -0.089536 10 H -0.000081 0.000042 -0.000014 -0.000001 -0.005693 11 H 0.000377 -0.000301 0.000076 0.000001 -0.002428 12 H -0.000065 0.000012 -0.000006 -0.000005 0.003197 13 C 5.971210 0.400651 0.416404 0.427583 0.001899 14 H 0.400651 0.383320 0.004745 0.008331 -0.000192 15 H 0.416404 0.004745 0.364725 0.018277 0.000173 16 H 0.427583 0.008331 0.018277 0.355887 -0.000329 17 H 0.001899 -0.000192 0.000173 -0.000329 0.497408 Mulliken charges: 1 1 O -0.640901 2 C 0.688965 3 C -0.579487 4 H 0.309018 5 H 0.120205 6 C 0.505373 7 O -0.625963 8 H 0.392448 9 C -0.954880 10 H 0.257604 11 H 0.230758 12 H 0.337199 13 C -1.072020 14 H 0.233634 15 H 0.264357 16 H 0.266847 17 H 0.266843 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.248453 2 C 0.688965 3 C -0.150264 6 C 0.772216 7 O -0.625963 9 C -0.129318 13 C -0.307181 Electronic spatial extent (au): = 1096.7371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8513 Y= -3.4116 Z= 1.3975 Tot= 4.1255 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7780 YY= -49.6301 ZZ= -43.3494 XY= 0.5286 XZ= -0.7741 YZ= 0.0285 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4745 YY= -5.3776 ZZ= 0.9031 XY= 0.5286 XZ= -0.7741 YZ= 0.0285 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.4176 YYY= -55.4957 ZZZ= 12.0530 XYY= 3.1036 XXY= -26.6323 XXZ= 10.8284 XZZ= -7.1349 YZZ= -11.8561 YYZ= 0.5528 XYZ= -2.5302 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -912.6520 YYYY= -319.1870 ZZZZ= -151.8084 XXXY= 43.1223 XXXZ= 1.6687 YYYX= 47.1142 YYYZ= -8.9664 ZZZX= 18.8171 ZZZY= -8.3437 XXYY= -240.3721 XXZZ= -185.5732 YYZZ= -76.7148 XXYZ= -0.4171 YYXZ= -0.3032 ZZXY= 14.0056 N-N= 3.000192693389D+02 E-N=-1.410497136703D+03 KE= 3.453064191633D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.425 6.871 89.769 7.602 1.370 80.823 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000083609 -0.000145746 0.000268085 2 6 0.000015846 -0.000006900 0.000077261 3 6 0.000117803 -0.000007002 -0.000001917 4 1 0.000063557 -0.000006748 0.000043722 5 1 0.000200043 0.000086487 -0.000154415 6 6 -0.000068711 0.000231571 -0.000299520 7 8 -0.000099723 -0.000286965 -0.000291605 8 1 -0.000094291 -0.000065934 0.000251850 9 6 -0.000152496 0.000102246 0.000063406 10 1 -0.000278493 -0.000089801 0.000202741 11 1 -0.000075352 0.000055953 0.000038492 12 1 0.000086321 0.000051157 0.000168580 13 6 0.000097784 -0.000047771 0.000010667 14 1 0.000098657 -0.000202913 -0.000011622 15 1 0.000165877 0.000026322 -0.000146539 16 1 0.000028406 0.000059323 0.000047039 17 1 -0.000021618 0.000246720 -0.000266225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299520 RMS 0.000144464 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 40 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 4.29657 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.369392 1.474659 -0.116089 2 6 0 1.435721 0.128094 -0.298272 3 6 0 0.603695 -0.561149 -1.078734 4 1 0 -0.175627 -0.074135 -1.649372 5 1 0 0.710533 -1.631485 -1.164996 6 6 0 -1.672972 0.760062 0.530951 7 8 0 -1.487798 1.781982 -0.088828 8 1 0 0.517904 1.814271 -0.426509 9 6 0 -2.646242 -0.295571 0.129360 10 1 0 -3.073206 -0.075984 -0.845589 11 1 0 -2.138385 -1.260924 0.119220 12 1 0 -3.435620 -0.355571 0.881677 13 6 0 2.557827 -0.465718 0.486131 14 1 0 2.432659 -0.233955 1.544614 15 1 0 2.598816 -1.543289 0.354526 16 1 0 3.505264 -0.029799 0.166163 17 1 0 -1.101960 0.568512 1.455748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360451 0.000000 3 C 2.378549 1.332833 0.000000 4 H 2.671479 2.112536 1.081736 0.000000 5 H 3.344015 2.091226 1.079108 1.856135 0.000000 6 C 3.191440 3.278867 3.085433 2.773398 3.778470 7 O 2.873800 3.365438 3.293102 2.757219 4.200304 8 H 0.967847 1.924064 2.464828 2.354242 3.529264 9 C 4.395370 4.126110 3.477371 3.052353 3.837703 10 H 4.761653 4.546606 3.716092 3.006998 4.103448 11 H 4.454580 3.857188 3.073073 2.896344 3.146881 12 H 5.237692 5.035491 4.494612 4.136782 4.796604 13 C 2.353744 1.492322 2.505303 3.490771 2.738198 14 H 2.609182 2.126310 3.214672 4.126771 3.501542 15 H 3.292564 2.138331 2.645627 3.724454 2.425354 16 H 2.627739 2.126885 3.201751 4.104520 3.485385 17 H 3.065837 3.116148 3.257145 3.303461 3.872134 6 7 8 9 10 6 C 0.000000 7 O 1.209436 0.000000 8 H 2.613049 2.034186 0.000000 9 C 1.490937 2.388687 3.843468 0.000000 10 H 2.134125 2.556999 4.079799 1.086758 0.000000 11 H 2.114360 3.118625 4.100063 1.090838 1.791321 12 H 2.115318 3.050413 4.695734 1.092107 1.786886 13 C 4.405021 4.663670 3.192577 5.219059 5.799475 14 H 4.344167 4.701288 3.427366 5.272758 6.004379 15 H 4.856412 5.287193 4.026589 5.396123 5.980393 16 H 5.250818 5.317729 3.560361 6.157355 6.655978 17 H 1.103628 2.001772 2.778266 2.211504 3.097957 11 12 13 14 15 11 H 0.000000 12 H 1.756082 0.000000 13 C 4.777173 6.007495 0.000000 14 H 4.897025 5.906857 1.090764 0.000000 15 H 4.751439 6.172761 1.086352 1.777153 0.000000 16 H 5.776560 6.985267 1.090890 1.758491 1.774199 17 H 2.491449 2.574772 3.924772 3.625656 4.400926 16 17 16 H 0.000000 17 H 4.821569 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2576031 1.3302474 1.1582036 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 299.9681186792 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.369392 1.474659 -0.116089 2 C 2 1.9255 1.100 1.435721 0.128094 -0.298272 3 C 3 1.9255 1.100 0.603695 -0.561149 -1.078734 4 H 4 1.4430 1.100 -0.175627 -0.074135 -1.649372 5 H 5 1.4430 1.100 0.710533 -1.631485 -1.164996 6 C 6 1.9255 1.100 -1.672972 0.760062 0.530951 7 O 7 1.7500 1.100 -1.487798 1.781982 -0.088828 8 H 8 1.4430 1.100 0.517904 1.814271 -0.426509 9 C 9 1.9255 1.100 -2.646242 -0.295571 0.129360 10 H 10 1.4430 1.100 -3.073206 -0.075984 -0.845589 11 H 11 1.4430 1.100 -2.138385 -1.260924 0.119220 12 H 12 1.4430 1.100 -3.435620 -0.355571 0.881677 13 C 13 1.9255 1.100 2.557827 -0.465718 0.486131 14 H 14 1.4430 1.100 2.432659 -0.233955 1.544614 15 H 15 1.4430 1.100 2.598816 -1.543289 0.354526 16 H 16 1.4430 1.100 3.505264 -0.029799 0.166163 17 H 17 1.4430 1.100 -1.101960 0.568512 1.455748 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.37D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001876 -0.000938 -0.001502 Rot= 0.999999 0.000812 0.001052 -0.000019 Ang= 0.15 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5930508. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1404. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1404 1235. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1392. Iteration 1 A^-1*A deviation from orthogonality is 1.32D-15 for 1175 255. Error on total polarization charges = 0.01167 SCF Done: E(RM062X) = -346.965190264 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11651031D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64827 -19.64121 -10.64380 -10.60386 -10.54324 Alpha occ. eigenvalues -- -10.53307 -10.51717 -1.19155 -1.17867 -0.87949 Alpha occ. eigenvalues -- -0.85441 -0.78901 -0.67658 -0.67267 -0.57838 Alpha occ. eigenvalues -- -0.56435 -0.54574 -0.52691 -0.52327 -0.50894 Alpha occ. eigenvalues -- -0.46892 -0.46363 -0.45028 -0.44334 -0.43286 Alpha occ. eigenvalues -- -0.42181 -0.34778 -0.29273 Alpha virt. eigenvalues -- 0.00255 0.01446 0.03031 0.03475 0.03712 Alpha virt. eigenvalues -- 0.05839 0.05994 0.06137 0.07552 0.07809 Alpha virt. eigenvalues -- 0.08375 0.09363 0.10392 0.10746 0.11886 Alpha virt. eigenvalues -- 0.12464 0.13490 0.14367 0.14816 0.15602 Alpha virt. eigenvalues -- 0.16364 0.16666 0.17847 0.18770 0.18822 Alpha virt. eigenvalues -- 0.19492 0.20408 0.21322 0.22162 0.22744 Alpha virt. eigenvalues -- 0.24352 0.24708 0.25059 0.25731 0.26260 Alpha virt. eigenvalues -- 0.26694 0.26944 0.27588 0.28164 0.28272 Alpha virt. eigenvalues -- 0.28928 0.29562 0.29845 0.30060 0.30693 Alpha virt. eigenvalues -- 0.31008 0.31471 0.31968 0.31992 0.33190 Alpha virt. eigenvalues -- 0.33832 0.34196 0.35164 0.35581 0.35982 Alpha virt. eigenvalues -- 0.36571 0.36764 0.38086 0.38523 0.38761 Alpha virt. eigenvalues -- 0.39354 0.40481 0.40493 0.40966 0.41414 Alpha virt. eigenvalues -- 0.42298 0.43175 0.43446 0.44623 0.44701 Alpha virt. eigenvalues -- 0.45683 0.46223 0.46718 0.46876 0.47577 Alpha virt. eigenvalues -- 0.48297 0.49418 0.50029 0.50648 0.50878 Alpha virt. eigenvalues -- 0.51840 0.52065 0.53737 0.54322 0.55299 Alpha virt. eigenvalues -- 0.56024 0.56599 0.57432 0.58087 0.59371 Alpha virt. eigenvalues -- 0.60499 0.61716 0.62479 0.62868 0.64342 Alpha virt. eigenvalues -- 0.64858 0.66239 0.67337 0.67700 0.68713 Alpha virt. eigenvalues -- 0.69112 0.70108 0.71018 0.71623 0.72197 Alpha virt. eigenvalues -- 0.73433 0.73759 0.74240 0.74928 0.75318 Alpha virt. eigenvalues -- 0.75592 0.76147 0.77713 0.78930 0.79116 Alpha virt. eigenvalues -- 0.79745 0.80769 0.81345 0.82073 0.84244 Alpha virt. eigenvalues -- 0.85065 0.85903 0.86765 0.88613 0.91127 Alpha virt. eigenvalues -- 0.92004 0.93253 0.94859 0.97383 0.98329 Alpha virt. eigenvalues -- 0.99563 1.00166 1.02092 1.03555 1.05574 Alpha virt. eigenvalues -- 1.06506 1.06726 1.07915 1.09372 1.10955 Alpha virt. eigenvalues -- 1.11552 1.12653 1.14138 1.16932 1.18262 Alpha virt. eigenvalues -- 1.19003 1.20224 1.21526 1.22978 1.23943 Alpha virt. eigenvalues -- 1.25291 1.26535 1.27768 1.28254 1.28564 Alpha virt. eigenvalues -- 1.29745 1.30709 1.33453 1.34219 1.35181 Alpha virt. eigenvalues -- 1.37218 1.38530 1.39692 1.41249 1.41367 Alpha virt. eigenvalues -- 1.42380 1.45872 1.46225 1.49218 1.49833 Alpha virt. eigenvalues -- 1.53384 1.56121 1.59231 1.59549 1.60253 Alpha virt. eigenvalues -- 1.60887 1.62417 1.63200 1.64854 1.65433 Alpha virt. eigenvalues -- 1.66247 1.66657 1.67504 1.69769 1.70705 Alpha virt. eigenvalues -- 1.72898 1.78083 1.82901 1.86169 1.86859 Alpha virt. eigenvalues -- 1.87722 1.89171 1.90712 1.91608 1.95397 Alpha virt. eigenvalues -- 1.98411 2.00947 2.05054 2.07209 2.09211 Alpha virt. eigenvalues -- 2.10135 2.11970 2.14716 2.17127 2.19951 Alpha virt. eigenvalues -- 2.21728 2.23694 2.28161 2.28543 2.30916 Alpha virt. eigenvalues -- 2.35667 2.39137 2.43432 2.48370 2.50252 Alpha virt. eigenvalues -- 2.53350 2.58927 2.61556 2.64938 2.72355 Alpha virt. eigenvalues -- 2.73608 2.76267 2.77570 2.79096 2.80090 Alpha virt. eigenvalues -- 2.81299 2.82092 2.84768 2.85560 2.87564 Alpha virt. eigenvalues -- 2.88629 2.89163 2.89884 2.91512 2.93099 Alpha virt. eigenvalues -- 2.96289 2.96811 2.99495 2.99963 3.00436 Alpha virt. eigenvalues -- 3.02153 3.02818 3.04171 3.05245 3.06641 Alpha virt. eigenvalues -- 3.07291 3.09006 3.11107 3.12129 3.14098 Alpha virt. eigenvalues -- 3.15416 3.16956 3.20502 3.22518 3.23362 Alpha virt. eigenvalues -- 3.24112 3.26221 3.27223 3.27855 3.28769 Alpha virt. eigenvalues -- 3.32294 3.33113 3.34513 3.36359 3.37020 Alpha virt. eigenvalues -- 3.37654 3.38892 3.43588 3.44690 3.46022 Alpha virt. eigenvalues -- 3.47884 3.48089 3.48606 3.50520 3.51816 Alpha virt. eigenvalues -- 3.52548 3.53044 3.54445 3.55383 3.56900 Alpha virt. eigenvalues -- 3.57668 3.59644 3.62047 3.64869 3.66455 Alpha virt. eigenvalues -- 3.67748 3.68868 3.69630 3.72703 3.74056 Alpha virt. eigenvalues -- 3.76292 3.77224 3.79013 3.85866 3.87821 Alpha virt. eigenvalues -- 3.89290 3.90668 3.91545 3.93054 3.95281 Alpha virt. eigenvalues -- 3.97814 3.99227 4.00205 4.01052 4.02214 Alpha virt. eigenvalues -- 4.03731 4.07207 4.07892 4.09255 4.10633 Alpha virt. eigenvalues -- 4.11457 4.11799 4.13334 4.13520 4.15104 Alpha virt. eigenvalues -- 4.16873 4.18839 4.20123 4.22320 4.23609 Alpha virt. eigenvalues -- 4.25400 4.27481 4.30077 4.31634 4.34829 Alpha virt. eigenvalues -- 4.35468 4.36798 4.40314 4.43137 4.43545 Alpha virt. eigenvalues -- 4.46619 4.52495 4.53705 4.59323 4.61557 Alpha virt. eigenvalues -- 4.62965 4.66199 4.66795 4.69831 4.71091 Alpha virt. eigenvalues -- 4.71631 4.75407 4.76802 4.81204 4.84370 Alpha virt. eigenvalues -- 4.89295 4.92311 4.95745 4.98676 5.00087 Alpha virt. eigenvalues -- 5.03403 5.07821 5.08777 5.09988 5.12654 Alpha virt. eigenvalues -- 5.16633 5.19984 5.23290 5.23649 5.26516 Alpha virt. eigenvalues -- 5.27995 5.28883 5.31978 5.34162 5.35000 Alpha virt. eigenvalues -- 5.37488 5.38909 5.40011 5.44753 5.45548 Alpha virt. eigenvalues -- 5.49481 5.53701 5.57310 5.59405 5.62266 Alpha virt. eigenvalues -- 5.64147 5.67648 5.68873 5.71713 5.71905 Alpha virt. eigenvalues -- 5.85232 5.91423 6.15282 6.22106 6.25493 Alpha virt. eigenvalues -- 6.40673 6.46162 6.61548 6.65191 6.68505 Alpha virt. eigenvalues -- 6.75871 6.82128 6.86943 6.88321 6.93040 Alpha virt. eigenvalues -- 7.09359 7.21621 7.23895 7.47186 7.63072 Alpha virt. eigenvalues -- 23.19454 23.64944 23.72832 23.82466 23.91428 Alpha virt. eigenvalues -- 44.44689 44.55917 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.722901 -0.172394 0.029871 -0.003513 -0.004681 0.001935 2 C -0.172394 6.114675 -0.550426 -0.063012 -0.053770 0.009791 3 C 0.029871 -0.550426 6.557622 0.365667 0.495824 0.017437 4 H -0.003513 -0.063012 0.365667 0.404449 -0.007732 0.001008 5 H -0.004681 -0.053770 0.495824 -0.007732 0.478489 -0.001720 6 C 0.001935 0.009791 0.017437 0.001008 -0.001720 5.202651 7 O 0.000538 0.022979 -0.013442 0.008448 0.000238 0.073017 8 H 0.078178 0.095194 -0.122611 -0.005587 0.001870 0.002909 9 C -0.002617 -0.004209 0.010035 -0.008669 0.000012 -0.069549 10 H 0.000542 -0.002351 0.002445 0.000451 -0.000135 -0.025038 11 H -0.001289 0.011457 -0.034221 -0.004070 -0.001033 -0.065057 12 H 0.000109 -0.001389 0.002952 -0.000427 0.000199 -0.010501 13 C -0.021295 0.032399 -0.137354 0.006124 -0.012417 0.001566 14 H 0.012320 -0.073896 0.043626 0.000059 -0.000931 -0.001775 15 H 0.003498 -0.009742 -0.048680 0.000257 -0.011729 -0.000354 16 H -0.008953 -0.056885 -0.018062 0.000830 -0.001021 0.001125 17 H 0.005226 0.011276 -0.025060 0.000704 -0.000651 0.360140 7 8 9 10 11 12 1 O 0.000538 0.078178 -0.002617 0.000542 -0.001289 0.000109 2 C 0.022979 0.095194 -0.004209 -0.002351 0.011457 -0.001389 3 C -0.013442 -0.122611 0.010035 0.002445 -0.034221 0.002952 4 H 0.008448 -0.005587 -0.008669 0.000451 -0.004070 -0.000427 5 H 0.000238 0.001870 0.000012 -0.000135 -0.001033 0.000199 6 C 0.073017 0.002909 -0.069549 -0.025038 -0.065057 -0.010501 7 O 8.628807 -0.037028 -0.014230 -0.015423 0.007030 -0.005903 8 H -0.037028 0.604361 0.006888 -0.000154 0.001259 -0.000387 9 C -0.014230 0.006888 5.974062 0.412483 0.404210 0.338027 10 H -0.015423 -0.000154 0.412483 0.350655 -0.000959 0.025274 11 H 0.007030 0.001259 0.404210 -0.000959 0.440270 0.014200 12 H -0.005903 -0.000387 0.338027 0.025274 0.014200 0.297624 13 C 0.001383 -0.016594 -0.001401 -0.000072 0.000339 -0.000061 14 H 0.000697 -0.010110 -0.000140 0.000038 -0.000278 0.000011 15 H -0.000360 -0.001826 -0.000131 -0.000014 0.000067 -0.000006 16 H -0.000057 0.006337 0.000120 -0.000001 0.000002 -0.000005 17 H -0.029861 0.003087 -0.090651 -0.005467 -0.002204 0.003361 13 14 15 16 17 1 O -0.021295 0.012320 0.003498 -0.008953 0.005226 2 C 0.032399 -0.073896 -0.009742 -0.056885 0.011276 3 C -0.137354 0.043626 -0.048680 -0.018062 -0.025060 4 H 0.006124 0.000059 0.000257 0.000830 0.000704 5 H -0.012417 -0.000931 -0.011729 -0.001021 -0.000651 6 C 0.001566 -0.001775 -0.000354 0.001125 0.360140 7 O 0.001383 0.000697 -0.000360 -0.000057 -0.029861 8 H -0.016594 -0.010110 -0.001826 0.006337 0.003087 9 C -0.001401 -0.000140 -0.000131 0.000120 -0.090651 10 H -0.000072 0.000038 -0.000014 -0.000001 -0.005467 11 H 0.000339 -0.000278 0.000067 0.000002 -0.002204 12 H -0.000061 0.000011 -0.000006 -0.000005 0.003361 13 C 5.972768 0.401305 0.416331 0.427554 0.002208 14 H 0.401305 0.382202 0.005051 0.008508 -0.000348 15 H 0.416331 0.005051 0.364425 0.018182 0.000220 16 H 0.427554 0.008508 0.018182 0.355855 -0.000308 17 H 0.002208 -0.000348 0.000220 -0.000308 0.499775 Mulliken charges: 1 1 O -0.640379 2 C 0.690301 3 C -0.575622 4 H 0.305011 5 H 0.119190 6 C 0.502413 7 O -0.626833 8 H 0.394214 9 C -0.954240 10 H 0.257726 11 H 0.230277 12 H 0.336922 13 C -1.072784 14 H 0.233662 15 H 0.264810 16 H 0.266779 17 H 0.268553 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.246165 2 C 0.690301 3 C -0.151421 6 C 0.770966 7 O -0.626833 9 C -0.129315 13 C -0.307533 Electronic spatial extent (au): = 1098.4446 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8618 Y= -3.3944 Z= 1.4244 Tot= 4.1253 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7120 YY= -49.5933 ZZ= -43.3950 XY= 0.5022 XZ= -0.8646 YZ= 0.1260 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5214 YY= -5.3599 ZZ= 0.8384 XY= 0.5022 XZ= -0.8646 YZ= 0.1260 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.3982 YYY= -55.3210 ZZZ= 12.2316 XYY= 3.1067 XXY= -26.5690 XXZ= 10.9223 XZZ= -7.0743 YZZ= -11.9401 YYZ= 0.7721 XYZ= -2.6912 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -915.6114 YYYY= -318.6197 ZZZZ= -151.4374 XXXY= 43.9693 XXXZ= 0.6664 YYYX= 47.6954 YYYZ= -8.1673 ZZZX= 17.8504 ZZZY= -7.9660 XXYY= -240.5984 XXZZ= -186.0552 YYZZ= -76.5891 XXYZ= -0.1918 YYXZ= -1.0115 ZZXY= 14.2733 N-N= 2.999681186792D+02 E-N=-1.410392582329D+03 KE= 3.453064501210D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.367 6.827 89.638 7.606 1.377 80.980 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000087384 -0.000151182 0.000254325 2 6 0.000011718 -0.000007141 0.000070004 3 6 0.000123792 -0.000009591 -0.000004463 4 1 0.000066523 -0.000011985 0.000033546 5 1 0.000201755 0.000089363 -0.000152686 6 6 -0.000063667 0.000214675 -0.000291519 7 8 -0.000090955 -0.000284914 -0.000274991 8 1 -0.000092828 -0.000065214 0.000234223 9 6 -0.000153806 0.000108665 0.000066959 10 1 -0.000271621 -0.000076055 0.000203850 11 1 -0.000085621 0.000050644 0.000038712 12 1 0.000085348 0.000062350 0.000160159 13 6 0.000096270 -0.000044123 0.000014232 14 1 0.000090127 -0.000193698 -0.000012890 15 1 0.000162519 0.000035444 -0.000138342 16 1 0.000022081 0.000061892 0.000054175 17 1 -0.000014253 0.000220872 -0.000255295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291519 RMS 0.000139751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 40 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 4.39649 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.364258 1.471241 -0.101031 2 6 0 1.437474 0.126520 -0.293798 3 6 0 0.609576 -0.561262 -1.080020 4 1 0 -0.171900 -0.074475 -1.647785 5 1 0 0.722683 -1.630269 -1.174346 6 6 0 -1.676490 0.763887 0.519787 7 8 0 -1.490793 1.778661 -0.111576 8 1 0 0.512796 1.810124 -0.412916 9 6 0 -2.653521 -0.293605 0.133234 10 1 0 -3.090774 -0.079067 -0.838229 11 1 0 -2.143810 -1.258109 0.121683 12 1 0 -3.434455 -0.352336 0.894328 13 6 0 2.562630 -0.467748 0.485959 14 1 0 2.437126 -0.244385 1.546196 15 1 0 2.608554 -1.544133 0.346421 16 1 0 3.507881 -0.025188 0.168595 17 1 0 -1.101234 0.580143 1.443498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360439 0.000000 3 C 2.378872 1.332893 0.000000 4 H 2.672352 2.112762 1.081676 0.000000 5 H 3.344098 2.091076 1.079105 1.856049 0.000000 6 C 3.183066 3.280995 3.088932 2.768575 3.789208 7 O 2.871573 3.367124 3.290087 2.744727 4.201162 8 H 0.968041 1.924511 2.465333 2.354872 3.529892 9 C 4.394554 4.134623 3.491622 3.062432 3.859429 10 H 4.774329 4.565491 3.739461 3.029064 4.130576 11 H 4.450336 3.862049 3.083962 2.901799 3.167803 12 H 5.229131 5.037523 4.505095 4.145336 4.816048 13 C 2.353791 1.492364 2.505086 3.490728 2.737422 14 H 2.609171 2.126606 3.215177 4.127639 3.501620 15 H 3.292562 2.138315 2.645124 3.723933 2.424183 16 H 2.628139 2.126830 3.201029 4.103955 3.483835 17 H 3.042741 3.109503 3.255429 3.293663 3.881456 6 7 8 9 10 6 C 0.000000 7 O 1.209491 0.000000 8 H 2.599523 2.026367 0.000000 9 C 1.490739 2.388756 3.840510 0.000000 10 H 2.134239 2.557170 4.090923 1.086718 0.000000 11 H 2.113136 3.114934 4.093581 1.090966 1.791176 12 H 2.115815 3.054638 4.686780 1.092049 1.787329 13 C 4.414546 4.672648 3.193509 5.230964 5.819410 14 H 4.357977 4.719054 3.429603 5.283330 6.022499 15 H 4.870176 5.296732 4.027386 5.412828 6.002679 16 H 5.255823 5.321569 3.560486 6.167347 6.675241 17 H 1.103595 2.001613 2.750313 2.211294 3.098242 11 12 13 14 15 11 H 0.000000 12 H 1.755895 0.000000 13 C 4.786225 6.012081 0.000000 14 H 4.903249 5.908642 1.090755 0.000000 15 H 4.766265 6.183732 1.086363 1.777131 0.000000 16 H 5.784800 6.987828 1.090907 1.758508 1.774150 17 H 2.492655 2.571969 3.929231 3.634609 4.413463 16 17 16 H 0.000000 17 H 4.820347 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2722786 1.3261248 1.1558507 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 299.9173824826 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.364258 1.471241 -0.101031 2 C 2 1.9255 1.100 1.437474 0.126520 -0.293798 3 C 3 1.9255 1.100 0.609576 -0.561262 -1.080020 4 H 4 1.4430 1.100 -0.171900 -0.074475 -1.647785 5 H 5 1.4430 1.100 0.722683 -1.630269 -1.174346 6 C 6 1.9255 1.100 -1.676490 0.763887 0.519787 7 O 7 1.7500 1.100 -1.490793 1.778661 -0.111576 8 H 8 1.4430 1.100 0.512796 1.810124 -0.412916 9 C 9 1.9255 1.100 -2.653521 -0.293605 0.133234 10 H 10 1.4430 1.100 -3.090774 -0.079067 -0.838229 11 H 11 1.4430 1.100 -2.143810 -1.258109 0.121683 12 H 12 1.4430 1.100 -3.434455 -0.352336 0.894328 13 C 13 1.9255 1.100 2.562630 -0.467748 0.485959 14 H 14 1.4430 1.100 2.437126 -0.244385 1.546196 15 H 15 1.4430 1.100 2.608554 -1.544133 0.346421 16 H 16 1.4430 1.100 3.507881 -0.025188 0.168595 17 H 17 1.4430 1.100 -1.101234 0.580143 1.443498 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.37D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001791 -0.001102 -0.001464 Rot= 0.999999 0.000800 0.001033 -0.000024 Ang= 0.15 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5913648. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1388. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1375 1234. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1388. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1052 351. Error on total polarization charges = 0.01166 SCF Done: E(RM062X) = -346.965280615 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11631807D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 9.38D-02 6.89D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 4.99D-03 9.23D-03. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 1.55D-04 1.94D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 1.52D-06 1.99D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 1.01D-08 1.30D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 5.29D-11 6.71D-07. 36 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 2.38D-13 4.33D-08. 2 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 9.67D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 326 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64813 -19.64155 -10.64401 -10.60382 -10.54339 Alpha occ. eigenvalues -- -10.53303 -10.51706 -1.19186 -1.17856 -0.87942 Alpha occ. eigenvalues -- -0.85464 -0.78892 -0.67658 -0.67287 -0.57867 Alpha occ. eigenvalues -- -0.56426 -0.54575 -0.52715 -0.52319 -0.50900 Alpha occ. eigenvalues -- -0.46905 -0.46360 -0.45022 -0.44342 -0.43289 Alpha occ. eigenvalues -- -0.42175 -0.34809 -0.29264 Alpha virt. eigenvalues -- 0.00235 0.01444 0.03032 0.03482 0.03715 Alpha virt. eigenvalues -- 0.05835 0.06011 0.06126 0.07557 0.07810 Alpha virt. eigenvalues -- 0.08382 0.09352 0.10393 0.10777 0.11864 Alpha virt. eigenvalues -- 0.12492 0.13508 0.14376 0.14823 0.15608 Alpha virt. eigenvalues -- 0.16347 0.16659 0.17817 0.18747 0.18817 Alpha virt. eigenvalues -- 0.19524 0.20428 0.21334 0.22171 0.22755 Alpha virt. eigenvalues -- 0.24342 0.24683 0.25044 0.25721 0.26268 Alpha virt. eigenvalues -- 0.26717 0.26923 0.27586 0.28137 0.28241 Alpha virt. eigenvalues -- 0.28993 0.29543 0.29853 0.30040 0.30727 Alpha virt. eigenvalues -- 0.31012 0.31451 0.31945 0.31962 0.33200 Alpha virt. eigenvalues -- 0.33845 0.34197 0.35126 0.35526 0.35966 Alpha virt. eigenvalues -- 0.36540 0.36752 0.38061 0.38479 0.38698 Alpha virt. eigenvalues -- 0.39348 0.40490 0.40562 0.40970 0.41423 Alpha virt. eigenvalues -- 0.42327 0.43166 0.43467 0.44598 0.44725 Alpha virt. eigenvalues -- 0.45652 0.46238 0.46699 0.46848 0.47520 Alpha virt. eigenvalues -- 0.48353 0.49361 0.50061 0.50586 0.50922 Alpha virt. eigenvalues -- 0.51804 0.52038 0.53743 0.54335 0.55214 Alpha virt. eigenvalues -- 0.56019 0.56663 0.57433 0.58132 0.59284 Alpha virt. eigenvalues -- 0.60611 0.61777 0.62509 0.62971 0.64269 Alpha virt. eigenvalues -- 0.64942 0.66252 0.67337 0.67701 0.68692 Alpha virt. eigenvalues -- 0.69049 0.70087 0.70957 0.71612 0.72245 Alpha virt. eigenvalues -- 0.73437 0.73721 0.74338 0.74923 0.75309 Alpha virt. eigenvalues -- 0.75658 0.76092 0.77657 0.78936 0.79211 Alpha virt. eigenvalues -- 0.79749 0.80748 0.81337 0.82054 0.84300 Alpha virt. eigenvalues -- 0.85073 0.85899 0.86810 0.88542 0.90997 Alpha virt. eigenvalues -- 0.92059 0.93261 0.94891 0.97359 0.98355 Alpha virt. eigenvalues -- 0.99643 1.00191 1.02150 1.03527 1.05623 Alpha virt. eigenvalues -- 1.06432 1.06717 1.08050 1.09314 1.10960 Alpha virt. eigenvalues -- 1.11554 1.12527 1.13997 1.16740 1.18185 Alpha virt. eigenvalues -- 1.19048 1.20214 1.21456 1.22925 1.23971 Alpha virt. eigenvalues -- 1.25239 1.26468 1.27838 1.28232 1.28547 Alpha virt. eigenvalues -- 1.29775 1.30752 1.33396 1.34202 1.35197 Alpha virt. eigenvalues -- 1.37158 1.38582 1.39713 1.41178 1.41278 Alpha virt. eigenvalues -- 1.42213 1.45931 1.46213 1.49202 1.50001 Alpha virt. eigenvalues -- 1.53470 1.56127 1.59168 1.59612 1.60132 Alpha virt. eigenvalues -- 1.60938 1.62361 1.63220 1.64808 1.65442 Alpha virt. eigenvalues -- 1.66198 1.66628 1.67457 1.69751 1.70642 Alpha virt. eigenvalues -- 1.72896 1.77994 1.82863 1.86161 1.86796 Alpha virt. eigenvalues -- 1.87717 1.89085 1.90688 1.91593 1.95499 Alpha virt. eigenvalues -- 1.98453 2.01048 2.05030 2.07216 2.09219 Alpha virt. eigenvalues -- 2.09997 2.12086 2.14815 2.17093 2.19979 Alpha virt. eigenvalues -- 2.21723 2.23618 2.28089 2.28503 2.30855 Alpha virt. eigenvalues -- 2.35702 2.39403 2.43412 2.48337 2.50268 Alpha virt. eigenvalues -- 2.53570 2.58838 2.61589 2.65054 2.72360 Alpha virt. eigenvalues -- 2.73460 2.76155 2.77591 2.79024 2.80078 Alpha virt. eigenvalues -- 2.81330 2.82060 2.84816 2.85485 2.87507 Alpha virt. eigenvalues -- 2.88606 2.89044 2.89837 2.91438 2.93158 Alpha virt. eigenvalues -- 2.96246 2.96886 2.99292 2.99879 3.00433 Alpha virt. eigenvalues -- 3.02156 3.03022 3.04021 3.05250 3.06614 Alpha virt. eigenvalues -- 3.07212 3.09006 3.11058 3.12105 3.14109 Alpha virt. eigenvalues -- 3.15324 3.17127 3.20530 3.22517 3.23140 Alpha virt. eigenvalues -- 3.24220 3.26193 3.27234 3.27867 3.28822 Alpha virt. eigenvalues -- 3.32375 3.33066 3.34643 3.36263 3.36717 Alpha virt. eigenvalues -- 3.37647 3.38916 3.43530 3.44592 3.46077 Alpha virt. eigenvalues -- 3.47840 3.48149 3.48603 3.50499 3.51878 Alpha virt. eigenvalues -- 3.52617 3.53099 3.54454 3.55420 3.56889 Alpha virt. eigenvalues -- 3.57655 3.59613 3.61928 3.64741 3.66588 Alpha virt. eigenvalues -- 3.67704 3.68811 3.69759 3.72687 3.74004 Alpha virt. eigenvalues -- 3.76305 3.77201 3.79059 3.85790 3.87880 Alpha virt. eigenvalues -- 3.89413 3.90623 3.91476 3.93009 3.95385 Alpha virt. eigenvalues -- 3.97741 3.99210 4.00190 4.01026 4.02190 Alpha virt. eigenvalues -- 4.03700 4.07300 4.07832 4.09193 4.10683 Alpha virt. eigenvalues -- 4.11488 4.11768 4.13290 4.13540 4.15126 Alpha virt. eigenvalues -- 4.16870 4.18794 4.20183 4.22248 4.23509 Alpha virt. eigenvalues -- 4.25323 4.27496 4.30033 4.31675 4.34867 Alpha virt. eigenvalues -- 4.35469 4.36831 4.40357 4.42837 4.43579 Alpha virt. eigenvalues -- 4.46669 4.52437 4.53656 4.59243 4.61640 Alpha virt. eigenvalues -- 4.63091 4.66100 4.66788 4.69886 4.70997 Alpha virt. eigenvalues -- 4.71515 4.75416 4.76816 4.81232 4.84374 Alpha virt. eigenvalues -- 4.89313 4.92269 4.95700 4.98708 5.00090 Alpha virt. eigenvalues -- 5.03494 5.07802 5.08830 5.09987 5.12729 Alpha virt. eigenvalues -- 5.16626 5.19966 5.23229 5.23642 5.26403 Alpha virt. eigenvalues -- 5.27924 5.29195 5.32002 5.34116 5.34975 Alpha virt. eigenvalues -- 5.37609 5.38879 5.40026 5.44849 5.45517 Alpha virt. eigenvalues -- 5.49521 5.53596 5.57299 5.59390 5.62217 Alpha virt. eigenvalues -- 5.64126 5.67643 5.68866 5.71773 5.71925 Alpha virt. eigenvalues -- 5.85171 5.91492 6.15145 6.22099 6.25534 Alpha virt. eigenvalues -- 6.40636 6.45869 6.61771 6.65652 6.68422 Alpha virt. eigenvalues -- 6.75856 6.82271 6.86861 6.88144 6.93111 Alpha virt. eigenvalues -- 7.09369 7.21682 7.23948 7.47280 7.63211 Alpha virt. eigenvalues -- 23.19429 23.64917 23.72803 23.82390 23.91381 Alpha virt. eigenvalues -- 44.44614 44.55995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.721919 -0.167104 0.026477 -0.004313 -0.004614 0.000690 2 C -0.167104 6.098687 -0.538047 -0.061934 -0.053294 0.010755 3 C 0.026477 -0.538047 6.540567 0.365330 0.495971 0.020041 4 H -0.004313 -0.061934 0.365330 0.408600 -0.008604 0.000684 5 H -0.004614 -0.053294 0.495971 -0.008604 0.479366 -0.001737 6 C 0.000690 0.010755 0.020041 0.000684 -0.001737 5.206946 7 O 0.001050 0.022262 -0.012321 0.009244 0.000157 0.071085 8 H 0.077762 0.093769 -0.122532 -0.005440 0.001855 0.002996 9 C -0.002677 -0.003403 0.008071 -0.008657 -0.000132 -0.068014 10 H 0.000489 -0.002153 0.002302 0.000555 -0.000122 -0.025693 11 H -0.001217 0.010975 -0.032628 -0.004129 -0.000898 -0.063697 12 H 0.000120 -0.001418 0.002936 -0.000380 0.000197 -0.010846 13 C -0.021449 0.029008 -0.134813 0.006237 -0.012152 0.001079 14 H 0.012240 -0.073372 0.042868 0.000009 -0.000950 -0.001518 15 H 0.003707 -0.010373 -0.048498 0.000299 -0.011708 -0.000418 16 H -0.009336 -0.056060 -0.018381 0.000809 -0.001044 0.001096 17 H 0.006056 0.010043 -0.025765 0.000870 -0.000529 0.356984 7 8 9 10 11 12 1 O 0.001050 0.077762 -0.002677 0.000489 -0.001217 0.000120 2 C 0.022262 0.093769 -0.003403 -0.002153 0.010975 -0.001418 3 C -0.012321 -0.122532 0.008071 0.002302 -0.032628 0.002936 4 H 0.009244 -0.005440 -0.008657 0.000555 -0.004129 -0.000380 5 H 0.000157 0.001855 -0.000132 -0.000122 -0.000898 0.000197 6 C 0.071085 0.002996 -0.068014 -0.025693 -0.063697 -0.010846 7 O 8.632806 -0.039116 -0.014685 -0.015514 0.006864 -0.006224 8 H -0.039116 0.606510 0.007042 -0.000121 0.001255 -0.000395 9 C -0.014685 0.007042 5.975560 0.412648 0.402939 0.338173 10 H -0.015514 -0.000121 0.412648 0.349883 -0.000425 0.025605 11 H 0.006864 0.001255 0.402939 -0.000425 0.439227 0.013828 12 H -0.006224 -0.000395 0.338173 0.025605 0.013828 0.298457 13 C 0.001339 -0.017129 -0.001445 -0.000064 0.000298 -0.000058 14 H 0.000668 -0.009931 -0.000122 0.000033 -0.000255 0.000010 15 H -0.000351 -0.001914 -0.000139 -0.000013 0.000057 -0.000005 16 H -0.000053 0.006386 0.000112 -0.000001 0.000003 -0.000005 17 H -0.029623 0.003112 -0.091797 -0.005211 -0.002027 0.003507 13 14 15 16 17 1 O -0.021449 0.012240 0.003707 -0.009336 0.006056 2 C 0.029008 -0.073372 -0.010373 -0.056060 0.010043 3 C -0.134813 0.042868 -0.048498 -0.018381 -0.025765 4 H 0.006237 0.000009 0.000299 0.000809 0.000870 5 H -0.012152 -0.000950 -0.011708 -0.001044 -0.000529 6 C 0.001079 -0.001518 -0.000418 0.001096 0.356984 7 O 0.001339 0.000668 -0.000351 -0.000053 -0.029623 8 H -0.017129 -0.009931 -0.001914 0.006386 0.003112 9 C -0.001445 -0.000122 -0.000139 0.000112 -0.091797 10 H -0.000064 0.000033 -0.000013 -0.000001 -0.005211 11 H 0.000298 -0.000255 0.000057 0.000003 -0.002027 12 H -0.000058 0.000010 -0.000005 -0.000005 0.003507 13 C 5.974506 0.401946 0.416267 0.427498 0.002504 14 H 0.401946 0.381089 0.005354 0.008679 -0.000500 15 H 0.416267 0.005354 0.364133 0.018091 0.000264 16 H 0.427498 0.008679 0.018091 0.355788 -0.000285 17 H 0.002504 -0.000500 0.000264 -0.000285 0.502387 Mulliken charges: 1 1 O -0.639798 2 C 0.691659 3 C -0.571579 4 H 0.300821 5 H 0.118238 6 C 0.499566 7 O -0.627589 8 H 0.395889 9 C -0.953476 10 H 0.257801 11 H 0.229830 12 H 0.336498 13 C -1.073573 14 H 0.233752 15 H 0.265247 16 H 0.266703 17 H 0.270011 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.243909 2 C 0.691659 3 C -0.152520 6 C 0.769577 7 O -0.627589 9 C -0.129347 13 C -0.307871 APT charges: 1 1 O -0.745802 2 C 0.675821 3 C -0.791770 4 H 0.331722 5 H 0.432792 6 C 0.501438 7 O -0.540338 8 H 0.613328 9 C -1.808968 10 H 0.504652 11 H 0.152702 12 H 0.845512 13 C -2.022614 14 H 0.352091 15 H 0.451821 16 H 0.703320 17 H 0.344293 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.132473 2 C 0.675821 3 C -0.027256 6 C 0.845731 7 O -0.540338 9 C -0.306102 13 C -0.515382 Electronic spatial extent (au): = 1100.1380 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8730 Y= -3.3764 Z= 1.4502 Tot= 4.1245 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6427 YY= -49.5545 ZZ= -43.4414 XY= 0.4744 XZ= -0.9534 YZ= 0.2193 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5701 YY= -5.3416 ZZ= 0.7715 XY= 0.4744 XZ= -0.9534 YZ= 0.2193 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.3926 YYY= -55.1257 ZZZ= 12.4059 XYY= 3.1028 XXY= -26.4922 XXZ= 11.0163 XZZ= -7.0145 YZZ= -12.0245 YYZ= 0.9825 XYZ= -2.8470 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -918.5449 YYYY= -317.9255 ZZZZ= -151.1719 XXXY= 44.7858 XXXZ= -0.2879 YYYX= 48.2441 YYYZ= -7.3939 ZZZX= 16.9118 ZZZY= -7.6019 XXYY= -240.7834 XXZZ= -186.5663 YYZZ= -76.4679 XXYZ= 0.0302 YYXZ= -1.6993 ZZXY= 14.5354 N-N= 2.999173824826D+02 E-N=-1.410289085702D+03 KE= 3.453064984678D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.306 6.782 89.505 7.607 1.387 81.141 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000090752 -0.000153767 0.000238311 2 6 0.000007253 -0.000007692 0.000061673 3 6 0.000129846 -0.000009291 -0.000006020 4 1 0.000069372 -0.000016187 0.000023236 5 1 0.000203164 0.000090331 -0.000149800 6 6 -0.000061328 0.000197998 -0.000281502 7 8 -0.000084104 -0.000283054 -0.000256975 8 1 -0.000084562 -0.000066407 0.000215050 9 6 -0.000157168 0.000112934 0.000072452 10 1 -0.000265234 -0.000060775 0.000202251 11 1 -0.000096994 0.000045423 0.000037532 12 1 0.000085249 0.000071515 0.000151674 13 6 0.000095438 -0.000040615 0.000017785 14 1 0.000081356 -0.000183660 -0.000013685 15 1 0.000159161 0.000044131 -0.000129617 16 1 0.000016134 0.000063955 0.000061483 17 1 -0.000006829 0.000195161 -0.000243849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283054 RMS 0.000134867 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 40 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 4.49642 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.358939 1.467602 -0.086172 2 6 0 1.439271 0.124920 -0.289468 3 6 0 0.615827 -0.561419 -1.081657 4 1 0 -0.167763 -0.075044 -1.646737 5 1 0 0.735401 -1.628928 -1.183985 6 6 0 -1.679860 0.767224 0.508813 7 8 0 -1.493385 1.774634 -0.133977 8 1 0 0.507802 1.805811 -0.400241 9 6 0 -2.661114 -0.291380 0.137353 10 1 0 -3.108632 -0.081428 -0.830324 11 1 0 -2.150161 -1.255359 0.124071 12 1 0 -3.433354 -0.348450 0.907198 13 6 0 2.567338 -0.469554 0.485981 14 1 0 2.441180 -0.254676 1.547850 15 1 0 2.618422 -1.544610 0.338494 16 1 0 3.510367 -0.020215 0.171603 17 1 0 -1.100278 0.590870 1.431200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360359 0.000000 3 C 2.379103 1.332923 0.000000 4 H 2.673189 2.112989 1.081614 0.000000 5 H 3.344023 2.090831 1.079048 1.855910 0.000000 6 C 3.174718 3.283106 3.092744 2.764462 3.800079 7 O 2.869200 3.368413 3.286946 2.732586 4.201695 8 H 0.968225 1.924916 2.465720 2.355368 3.530367 9 C 4.393724 4.143506 3.506743 3.073529 3.882176 10 H 4.786694 4.584596 3.763662 3.052094 4.158897 11 H 4.446628 3.867842 3.096130 2.908403 3.190146 12 H 5.220240 5.039698 4.516278 4.154686 4.836444 13 C 2.353755 1.492400 2.504860 3.490688 2.736590 14 H 2.609122 2.126888 3.215636 4.128467 3.501595 15 H 3.292425 2.138239 2.644595 3.723385 2.422977 16 H 2.628439 2.126756 3.200301 4.103414 3.482242 17 H 3.019739 3.102759 3.253803 3.284315 3.890555 6 7 8 9 10 6 C 0.000000 7 O 1.209474 0.000000 8 H 2.586679 2.019064 0.000000 9 C 1.490465 2.388645 3.837870 0.000000 10 H 2.134218 2.557125 4.101858 1.086623 0.000000 11 H 2.111884 3.111078 4.087840 1.091103 1.790991 12 H 2.116171 3.058596 4.677921 1.091912 1.787660 13 C 4.423667 4.680834 3.194427 5.243091 5.839515 14 H 4.371138 4.735763 3.431999 5.293794 6.040375 15 H 4.883525 5.305428 4.028122 5.429967 6.025461 16 H 5.260440 5.324697 3.560446 6.177531 6.694681 17 H 1.103546 2.001402 2.723266 2.211022 3.098381 11 12 13 14 15 11 H 0.000000 12 H 1.755664 0.000000 13 C 4.796172 6.016676 0.000000 14 H 4.910084 5.910108 1.090712 0.000000 15 H 4.782157 6.195015 1.086328 1.777044 0.000000 16 H 5.793912 6.990286 1.090891 1.758462 1.774034 17 H 2.493874 2.569075 3.933109 3.642867 4.425269 16 17 16 H 0.000000 17 H 4.818512 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2873017 1.3219033 1.1536281 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 299.8727316471 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.358939 1.467602 -0.086172 2 C 2 1.9255 1.100 1.439271 0.124920 -0.289468 3 C 3 1.9255 1.100 0.615827 -0.561419 -1.081657 4 H 4 1.4430 1.100 -0.167763 -0.075044 -1.646737 5 H 5 1.4430 1.100 0.735401 -1.628928 -1.183985 6 C 6 1.9255 1.100 -1.679860 0.767224 0.508813 7 O 7 1.7500 1.100 -1.493385 1.774634 -0.133977 8 H 8 1.4430 1.100 0.507802 1.805811 -0.400241 9 C 9 1.9255 1.100 -2.661114 -0.291380 0.137353 10 H 10 1.4430 1.100 -3.108632 -0.081428 -0.830324 11 H 11 1.4430 1.100 -2.150161 -1.255359 0.124071 12 H 12 1.4430 1.100 -3.433354 -0.348450 0.907198 13 C 13 1.9255 1.100 2.567338 -0.469554 0.485981 14 H 14 1.4430 1.100 2.441180 -0.254676 1.547850 15 H 15 1.4430 1.100 2.618422 -1.544610 0.338494 16 H 16 1.4430 1.100 3.510367 -0.020215 0.171603 17 H 17 1.4430 1.100 -1.100278 0.590870 1.431200 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.37D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001701 -0.001332 -0.001418 Rot= 0.999999 0.000790 0.001012 -0.000035 Ang= 0.15 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5896812. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1393. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1400 1228. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1393. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1367 1012. Error on total polarization charges = 0.01165 SCF Done: E(RM062X) = -346.965367422 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11601538D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64800 -19.64186 -10.64418 -10.60377 -10.54350 Alpha occ. eigenvalues -- -10.53297 -10.51693 -1.19219 -1.17847 -0.87936 Alpha occ. eigenvalues -- -0.85487 -0.78884 -0.67658 -0.67307 -0.57896 Alpha occ. eigenvalues -- -0.56418 -0.54576 -0.52739 -0.52313 -0.50908 Alpha occ. eigenvalues -- -0.46918 -0.46358 -0.45016 -0.44348 -0.43293 Alpha occ. eigenvalues -- -0.42172 -0.34839 -0.29255 Alpha virt. eigenvalues -- 0.00218 0.01442 0.03034 0.03490 0.03718 Alpha virt. eigenvalues -- 0.05830 0.06030 0.06115 0.07561 0.07811 Alpha virt. eigenvalues -- 0.08389 0.09341 0.10394 0.10809 0.11844 Alpha virt. eigenvalues -- 0.12522 0.13525 0.14386 0.14830 0.15614 Alpha virt. eigenvalues -- 0.16330 0.16652 0.17789 0.18689 0.18843 Alpha virt. eigenvalues -- 0.19557 0.20455 0.21345 0.22176 0.22772 Alpha virt. eigenvalues -- 0.24333 0.24657 0.25033 0.25708 0.26276 Alpha virt. eigenvalues -- 0.26736 0.26903 0.27581 0.28112 0.28211 Alpha virt. eigenvalues -- 0.29053 0.29523 0.29861 0.30024 0.30759 Alpha virt. eigenvalues -- 0.31018 0.31431 0.31906 0.31951 0.33214 Alpha virt. eigenvalues -- 0.33850 0.34202 0.35084 0.35473 0.35954 Alpha virt. eigenvalues -- 0.36508 0.36736 0.38037 0.38431 0.38634 Alpha virt. eigenvalues -- 0.39352 0.40492 0.40635 0.40975 0.41438 Alpha virt. eigenvalues -- 0.42356 0.43155 0.43490 0.44563 0.44761 Alpha virt. eigenvalues -- 0.45615 0.46250 0.46677 0.46831 0.47461 Alpha virt. eigenvalues -- 0.48417 0.49305 0.50096 0.50523 0.50970 Alpha virt. eigenvalues -- 0.51766 0.52015 0.53746 0.54347 0.55124 Alpha virt. eigenvalues -- 0.56014 0.56720 0.57459 0.58177 0.59193 Alpha virt. eigenvalues -- 0.60721 0.61820 0.62552 0.63076 0.64203 Alpha virt. eigenvalues -- 0.65023 0.66261 0.67333 0.67699 0.68664 Alpha virt. eigenvalues -- 0.68995 0.70058 0.70895 0.71600 0.72294 Alpha virt. eigenvalues -- 0.73407 0.73725 0.74444 0.74914 0.75309 Alpha virt. eigenvalues -- 0.75738 0.76039 0.77600 0.78932 0.79305 Alpha virt. eigenvalues -- 0.79752 0.80728 0.81339 0.82039 0.84335 Alpha virt. eigenvalues -- 0.85088 0.85893 0.86878 0.88469 0.90867 Alpha virt. eigenvalues -- 0.92080 0.93303 0.94918 0.97337 0.98380 Alpha virt. eigenvalues -- 0.99709 1.00232 1.02207 1.03502 1.05666 Alpha virt. eigenvalues -- 1.06348 1.06701 1.08191 1.09256 1.10966 Alpha virt. eigenvalues -- 1.11533 1.12408 1.13855 1.16576 1.18113 Alpha virt. eigenvalues -- 1.19108 1.20204 1.21393 1.22877 1.23990 Alpha virt. eigenvalues -- 1.25188 1.26402 1.27882 1.28210 1.28542 Alpha virt. eigenvalues -- 1.29819 1.30803 1.33328 1.34195 1.35197 Alpha virt. eigenvalues -- 1.37086 1.38623 1.39723 1.41112 1.41182 Alpha virt. eigenvalues -- 1.42084 1.45989 1.46205 1.49159 1.50206 Alpha virt. eigenvalues -- 1.53560 1.56144 1.59054 1.59734 1.60010 Alpha virt. eigenvalues -- 1.60989 1.62312 1.63246 1.64759 1.65449 Alpha virt. eigenvalues -- 1.66160 1.66602 1.67414 1.69733 1.70577 Alpha virt. eigenvalues -- 1.72887 1.77897 1.82836 1.86137 1.86737 Alpha virt. eigenvalues -- 1.87725 1.88998 1.90665 1.91567 1.95590 Alpha virt. eigenvalues -- 1.98493 2.01144 2.04993 2.07230 2.09220 Alpha virt. eigenvalues -- 2.09877 2.12203 2.14893 2.17075 2.20001 Alpha virt. eigenvalues -- 2.21742 2.23537 2.28001 2.28470 2.30815 Alpha virt. eigenvalues -- 2.35740 2.39654 2.43399 2.48309 2.50285 Alpha virt. eigenvalues -- 2.53785 2.58753 2.61626 2.65176 2.72359 Alpha virt. eigenvalues -- 2.73318 2.76045 2.77610 2.78963 2.80067 Alpha virt. eigenvalues -- 2.81357 2.82037 2.84869 2.85411 2.87423 Alpha virt. eigenvalues -- 2.88583 2.88946 2.89800 2.91378 2.93225 Alpha virt. eigenvalues -- 2.96208 2.96950 2.99054 2.99793 3.00446 Alpha virt. eigenvalues -- 3.02161 3.03210 3.03897 3.05274 3.06587 Alpha virt. eigenvalues -- 3.07136 3.09016 3.11002 3.12092 3.14116 Alpha virt. eigenvalues -- 3.15242 3.17291 3.20561 3.22523 3.22931 Alpha virt. eigenvalues -- 3.24328 3.26130 3.27239 3.27901 3.28863 Alpha virt. eigenvalues -- 3.32437 3.33051 3.34753 3.36154 3.36480 Alpha virt. eigenvalues -- 3.37659 3.38923 3.43476 3.44511 3.46137 Alpha virt. eigenvalues -- 3.47798 3.48202 3.48616 3.50488 3.51934 Alpha virt. eigenvalues -- 3.52704 3.53158 3.54455 3.55471 3.56875 Alpha virt. eigenvalues -- 3.57647 3.59581 3.61829 3.64613 3.66677 Alpha virt. eigenvalues -- 3.67681 3.68758 3.69895 3.72694 3.73957 Alpha virt. eigenvalues -- 3.76301 3.77218 3.79101 3.85714 3.87942 Alpha virt. eigenvalues -- 3.89539 3.90579 3.91433 3.92966 3.95494 Alpha virt. eigenvalues -- 3.97643 3.99192 4.00179 4.01029 4.02165 Alpha virt. eigenvalues -- 4.03682 4.07390 4.07797 4.09139 4.10740 Alpha virt. eigenvalues -- 4.11525 4.11748 4.13253 4.13568 4.15164 Alpha virt. eigenvalues -- 4.16875 4.18759 4.20237 4.22163 4.23442 Alpha virt. eigenvalues -- 4.25253 4.27516 4.29963 4.31731 4.34906 Alpha virt. eigenvalues -- 4.35476 4.36873 4.40402 4.42529 4.43633 Alpha virt. eigenvalues -- 4.46727 4.52392 4.53617 4.59170 4.61723 Alpha virt. eigenvalues -- 4.63228 4.66002 4.66796 4.69948 4.70907 Alpha virt. eigenvalues -- 4.71415 4.75435 4.76825 4.81270 4.84378 Alpha virt. eigenvalues -- 4.89339 4.92230 4.95666 4.98741 5.00106 Alpha virt. eigenvalues -- 5.03589 5.07824 5.08894 5.09995 5.12811 Alpha virt. eigenvalues -- 5.16633 5.19954 5.23170 5.23649 5.26257 Alpha virt. eigenvalues -- 5.27873 5.29508 5.32039 5.34097 5.34963 Alpha virt. eigenvalues -- 5.37734 5.38874 5.40057 5.44951 5.45497 Alpha virt. eigenvalues -- 5.49582 5.53491 5.57306 5.59379 5.62169 Alpha virt. eigenvalues -- 5.64112 5.67644 5.68866 5.71831 5.71967 Alpha virt. eigenvalues -- 5.85132 5.91580 6.15010 6.22109 6.25586 Alpha virt. eigenvalues -- 6.40621 6.45602 6.61912 6.66180 6.68338 Alpha virt. eigenvalues -- 6.75864 6.82424 6.86772 6.87994 6.93181 Alpha virt. eigenvalues -- 7.09395 7.21745 7.24006 7.47392 7.63360 Alpha virt. eigenvalues -- 23.19428 23.64919 23.72798 23.82351 23.91359 Alpha virt. eigenvalues -- 44.44525 44.56094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.721012 -0.161804 0.022808 -0.005091 -0.004558 -0.000606 2 C -0.161804 6.082103 -0.524494 -0.061046 -0.052763 0.011667 3 C 0.022808 -0.524494 6.521765 0.365310 0.495927 0.022583 4 H -0.005091 -0.061046 0.365310 0.412947 -0.009544 0.000360 5 H -0.004558 -0.052763 0.495927 -0.009544 0.480349 -0.001767 6 C -0.000606 0.011667 0.022583 0.000360 -0.001767 5.211142 7 O 0.001548 0.021502 -0.011151 0.009981 0.000076 0.069305 8 H 0.077534 0.092095 -0.122136 -0.005318 0.001857 0.003035 9 C -0.002729 -0.002579 0.006064 -0.008658 -0.000236 -0.066814 10 H 0.000438 -0.001962 0.002164 0.000655 -0.000107 -0.026367 11 H -0.001142 0.010473 -0.030966 -0.004200 -0.000765 -0.062242 12 H 0.000130 -0.001439 0.002917 -0.000333 0.000193 -0.011187 13 C -0.021655 0.025477 -0.132232 0.006342 -0.011901 0.000596 14 H 0.012140 -0.072849 0.042071 -0.000037 -0.000982 -0.001271 15 H 0.003927 -0.011028 -0.048305 0.000341 -0.011680 -0.000481 16 H -0.009715 -0.055216 -0.018646 0.000788 -0.001055 0.001065 17 H 0.006935 0.008807 -0.026329 0.001046 -0.000414 0.353941 7 8 9 10 11 12 1 O 0.001548 0.077534 -0.002729 0.000438 -0.001142 0.000130 2 C 0.021502 0.092095 -0.002579 -0.001962 0.010473 -0.001439 3 C -0.011151 -0.122136 0.006064 0.002164 -0.030966 0.002917 4 H 0.009981 -0.005318 -0.008658 0.000655 -0.004200 -0.000333 5 H 0.000076 0.001857 -0.000236 -0.000107 -0.000765 0.000193 6 C 0.069305 0.003035 -0.066814 -0.026367 -0.062242 -0.011187 7 O 8.636518 -0.041118 -0.015171 -0.015573 0.006680 -0.006547 8 H -0.041118 0.608528 0.007218 -0.000090 0.001248 -0.000402 9 C -0.015171 0.007218 5.977413 0.412716 0.401642 0.338437 10 H -0.015573 -0.000090 0.412716 0.349216 0.000106 0.025907 11 H 0.006680 0.001248 0.401642 0.000106 0.438166 0.013416 12 H -0.006547 -0.000402 0.338437 0.025907 0.013416 0.299409 13 C 0.001285 -0.017656 -0.001482 -0.000055 0.000255 -0.000053 14 H 0.000644 -0.009739 -0.000106 0.000030 -0.000233 0.000009 15 H -0.000343 -0.002009 -0.000144 -0.000012 0.000047 -0.000005 16 H -0.000049 0.006428 0.000105 -0.000002 0.000004 -0.000005 17 H -0.029427 0.003087 -0.092998 -0.004922 -0.001895 0.003630 13 14 15 16 17 1 O -0.021655 0.012140 0.003927 -0.009715 0.006935 2 C 0.025477 -0.072849 -0.011028 -0.055216 0.008807 3 C -0.132232 0.042071 -0.048305 -0.018646 -0.026329 4 H 0.006342 -0.000037 0.000341 0.000788 0.001046 5 H -0.011901 -0.000982 -0.011680 -0.001055 -0.000414 6 C 0.000596 -0.001271 -0.000481 0.001065 0.353941 7 O 0.001285 0.000644 -0.000343 -0.000049 -0.029427 8 H -0.017656 -0.009739 -0.002009 0.006428 0.003087 9 C -0.001482 -0.000106 -0.000144 0.000105 -0.092998 10 H -0.000055 0.000030 -0.000012 -0.000002 -0.004922 11 H 0.000255 -0.000233 0.000047 0.000004 -0.001895 12 H -0.000053 0.000009 -0.000005 -0.000005 0.003630 13 C 5.976570 0.402571 0.416206 0.427407 0.002783 14 H 0.402571 0.380006 0.005645 0.008835 -0.000643 15 H 0.416206 0.005645 0.363849 0.017996 0.000306 16 H 0.427407 0.008835 0.017996 0.355699 -0.000262 17 H 0.002783 -0.000643 0.000306 -0.000262 0.505297 Mulliken charges: 1 1 O -0.639173 2 C 0.693056 3 C -0.567351 4 H 0.296458 5 H 0.117371 6 C 0.497041 7 O -0.628162 8 H 0.397437 9 C -0.952678 10 H 0.257859 11 H 0.229404 12 H 0.335921 13 C -1.074459 14 H 0.233909 15 H 0.265690 16 H 0.266619 17 H 0.271058 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.241736 2 C 0.693056 3 C -0.153522 6 C 0.768099 7 O -0.628162 9 C -0.129494 13 C -0.308241 Electronic spatial extent (au): = 1101.8015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8841 Y= -3.3565 Z= 1.4744 Tot= 4.1218 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5709 YY= -49.5105 ZZ= -43.4876 XY= 0.4456 XZ= -1.0406 YZ= 0.3069 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6188 YY= -5.3208 ZZ= 0.7020 XY= 0.4456 XZ= -1.0406 YZ= 0.3069 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.3976 YYY= -54.8968 ZZZ= 12.5756 XYY= 3.0918 XXY= -26.3982 XXZ= 11.1117 XZZ= -6.9547 YZZ= -12.1057 YYZ= 1.1810 XYZ= -2.9984 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -921.4763 YYYY= -317.0428 ZZZZ= -151.0205 XXXY= 45.5548 XXXZ= -1.1834 YYYX= 48.7503 YYYZ= -6.6488 ZZZX= 16.0079 ZZZY= -7.2474 XXYY= -240.9165 XXZZ= -187.1107 YYZZ= -76.3417 XXYZ= 0.2501 YYXZ= -2.3649 ZZXY= 14.7884 N-N= 2.998727316471D+02 E-N=-1.410198903426D+03 KE= 3.453076635047D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.234 6.735 89.362 7.607 1.399 81.307 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000088826 -0.000104094 0.000227474 2 6 0.000019301 -0.000016224 0.000064464 3 6 0.000115811 -0.000006947 -0.000020852 4 1 0.000072691 -0.000015874 0.000014209 5 1 0.000206015 0.000053790 -0.000151942 6 6 -0.000055873 0.000118959 -0.000231858 7 8 -0.000060444 -0.000174654 -0.000283381 8 1 -0.000072920 -0.000070279 0.000192342 9 6 -0.000141424 0.000073045 0.000070296 10 1 -0.000276096 -0.000041123 0.000166545 11 1 -0.000111185 0.000044079 0.000036590 12 1 0.000048710 0.000073681 0.000179994 13 6 0.000083103 -0.000031171 0.000012028 14 1 0.000066699 -0.000168575 0.000006763 15 1 0.000158224 0.000020165 -0.000122807 16 1 0.000027903 0.000075346 0.000060135 17 1 0.000008311 0.000169876 -0.000219999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283381 RMS 0.000121808 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 40 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 4.59633 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.353687 1.463958 -0.071729 2 6 0 1.441241 0.123299 -0.285325 3 6 0 0.622457 -0.561721 -1.083589 4 1 0 -0.163158 -0.075846 -1.646186 5 1 0 0.748618 -1.627726 -1.193842 6 6 0 -1.683098 0.770178 0.497989 7 8 0 -1.495951 1.770575 -0.155673 8 1 0 0.503052 1.801411 -0.388491 9 6 0 -2.669158 -0.288997 0.141633 10 1 0 -3.127125 -0.083197 -0.822073 11 1 0 -2.157565 -1.252751 0.126354 12 1 0 -3.432516 -0.344013 0.920459 13 6 0 2.572053 -0.471173 0.486204 14 1 0 2.444812 -0.264793 1.549655 15 1 0 2.628554 -1.544892 0.330800 16 1 0 3.512882 -0.014855 0.175155 17 1 0 -1.098784 0.600543 1.418659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360388 0.000000 3 C 2.379483 1.332999 0.000000 4 H 2.674085 2.113219 1.081563 0.000000 5 H 3.344212 2.090746 1.079091 1.855877 0.000000 6 C 3.166698 3.285350 3.096923 2.761061 3.811230 7 O 2.867316 3.370078 3.284553 2.721624 4.202896 8 H 0.968397 1.925332 2.466133 2.355786 3.530987 9 C 4.393366 4.153030 3.522822 3.085736 3.906006 10 H 4.799416 4.604423 3.789029 3.076413 4.188695 11 H 4.443944 3.874841 3.109663 2.916275 3.213941 12 H 5.211616 5.042401 4.528401 4.165127 4.857990 13 C 2.353813 1.492444 2.504670 3.490665 2.735888 14 H 2.609219 2.127187 3.216073 4.129238 3.501634 15 H 3.292491 2.138267 2.644154 3.722932 2.421891 16 H 2.628681 2.126694 3.199697 4.102959 3.480900 17 H 2.996892 3.095650 3.251888 3.275083 3.899133 6 7 8 9 10 6 C 0.000000 7 O 1.209583 0.000000 8 H 2.574595 2.012751 0.000000 9 C 1.490354 2.388858 3.835851 0.000000 10 H 2.134485 2.557595 4.113141 1.086654 0.000000 11 H 2.110799 3.107696 4.083118 1.091230 1.790926 12 H 2.116687 3.062650 4.669570 1.091931 1.788214 13 C 4.432539 4.688933 3.195386 5.255683 5.860268 14 H 4.383699 4.751893 3.434537 5.304320 6.058429 15 H 4.896718 5.314181 4.029006 5.447826 6.049257 16 H 5.264856 5.327816 3.560281 6.188206 6.714822 17 H 1.103554 2.001309 2.696990 2.210916 3.098798 11 12 13 14 15 11 H 0.000000 12 H 1.755537 0.000000 13 C 4.807248 6.021594 0.000000 14 H 4.917695 5.911443 1.090739 0.000000 15 H 4.799383 6.206962 1.086378 1.777083 0.000000 16 H 5.804200 6.993024 1.090934 1.758548 1.774056 17 H 2.495149 2.566455 3.936126 3.650074 4.436145 16 17 16 H 0.000000 17 H 4.815857 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3013367 1.3173981 1.1512739 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 299.8029224589 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.353687 1.463958 -0.071729 2 C 2 1.9255 1.100 1.441241 0.123299 -0.285325 3 C 3 1.9255 1.100 0.622457 -0.561721 -1.083589 4 H 4 1.4430 1.100 -0.163158 -0.075846 -1.646186 5 H 5 1.4430 1.100 0.748618 -1.627726 -1.193842 6 C 6 1.9255 1.100 -1.683098 0.770178 0.497989 7 O 7 1.7500 1.100 -1.495951 1.770575 -0.155673 8 H 8 1.4430 1.100 0.503052 1.801411 -0.388491 9 C 9 1.9255 1.100 -2.669158 -0.288997 0.141633 10 H 10 1.4430 1.100 -3.127125 -0.083197 -0.822073 11 H 11 1.4430 1.100 -2.157565 -1.252751 0.126354 12 H 12 1.4430 1.100 -3.432516 -0.344013 0.920459 13 C 13 1.9255 1.100 2.572053 -0.471173 0.486204 14 H 14 1.4430 1.100 2.444812 -0.264793 1.549655 15 H 15 1.4430 1.100 2.628554 -1.544892 0.330800 16 H 16 1.4430 1.100 3.512882 -0.014855 0.175155 17 H 17 1.4430 1.100 -1.098784 0.600543 1.418659 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.38D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001633 -0.001374 -0.001365 Rot= 0.999999 0.000774 0.000981 -0.000038 Ang= 0.14 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5863212. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1397. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1076 734. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1397. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1273 672. Error on total polarization charges = 0.01165 SCF Done: E(RM062X) = -346.965450191 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11561104D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64790 -19.64218 -10.64437 -10.60374 -10.54366 Alpha occ. eigenvalues -- -10.53295 -10.51684 -1.19244 -1.17835 -0.87929 Alpha occ. eigenvalues -- -0.85506 -0.78875 -0.67656 -0.67324 -0.57920 Alpha occ. eigenvalues -- -0.56409 -0.54574 -0.52759 -0.52304 -0.50913 Alpha occ. eigenvalues -- -0.46930 -0.46354 -0.45009 -0.44353 -0.43297 Alpha occ. eigenvalues -- -0.42170 -0.34867 -0.29247 Alpha virt. eigenvalues -- 0.00200 0.01440 0.03034 0.03497 0.03721 Alpha virt. eigenvalues -- 0.05825 0.06050 0.06103 0.07562 0.07813 Alpha virt. eigenvalues -- 0.08397 0.09330 0.10393 0.10842 0.11824 Alpha virt. eigenvalues -- 0.12552 0.13538 0.14397 0.14837 0.15618 Alpha virt. eigenvalues -- 0.16313 0.16644 0.17761 0.18627 0.18866 Alpha virt. eigenvalues -- 0.19590 0.20485 0.21354 0.22175 0.22793 Alpha virt. eigenvalues -- 0.24323 0.24630 0.25022 0.25690 0.26281 Alpha virt. eigenvalues -- 0.26747 0.26886 0.27574 0.28084 0.28181 Alpha virt. eigenvalues -- 0.29105 0.29501 0.29864 0.30012 0.30785 Alpha virt. eigenvalues -- 0.31026 0.31411 0.31867 0.31943 0.33226 Alpha virt. eigenvalues -- 0.33846 0.34207 0.35038 0.35420 0.35944 Alpha virt. eigenvalues -- 0.36474 0.36712 0.38011 0.38379 0.38568 Alpha virt. eigenvalues -- 0.39364 0.40487 0.40704 0.40977 0.41454 Alpha virt. eigenvalues -- 0.42384 0.43139 0.43510 0.44523 0.44799 Alpha virt. eigenvalues -- 0.45573 0.46257 0.46647 0.46827 0.47399 Alpha virt. eigenvalues -- 0.48482 0.49249 0.50129 0.50460 0.51020 Alpha virt. eigenvalues -- 0.51722 0.51995 0.53743 0.54352 0.55030 Alpha virt. eigenvalues -- 0.56006 0.56756 0.57510 0.58218 0.59099 Alpha virt. eigenvalues -- 0.60823 0.61846 0.62603 0.63170 0.64142 Alpha virt. eigenvalues -- 0.65101 0.66265 0.67316 0.67688 0.68630 Alpha virt. eigenvalues -- 0.68949 0.70025 0.70836 0.71583 0.72338 Alpha virt. eigenvalues -- 0.73352 0.73755 0.74555 0.74899 0.75315 Alpha virt. eigenvalues -- 0.75826 0.75989 0.77537 0.78914 0.79376 Alpha virt. eigenvalues -- 0.79760 0.80706 0.81340 0.82022 0.84341 Alpha virt. eigenvalues -- 0.85106 0.85897 0.86957 0.88395 0.90734 Alpha virt. eigenvalues -- 0.92065 0.93364 0.94937 0.97316 0.98402 Alpha virt. eigenvalues -- 0.99756 1.00286 1.02260 1.03480 1.05692 Alpha virt. eigenvalues -- 1.06252 1.06677 1.08320 1.09193 1.10966 Alpha virt. eigenvalues -- 1.11475 1.12291 1.13707 1.16435 1.18039 Alpha virt. eigenvalues -- 1.19165 1.20186 1.21328 1.22828 1.23996 Alpha virt. eigenvalues -- 1.25134 1.26334 1.27887 1.28178 1.28551 Alpha virt. eigenvalues -- 1.29868 1.30853 1.33244 1.34191 1.35174 Alpha virt. eigenvalues -- 1.36995 1.38637 1.39709 1.41042 1.41077 Alpha virt. eigenvalues -- 1.41996 1.46035 1.46203 1.49109 1.50410 Alpha virt. eigenvalues -- 1.53649 1.56158 1.58915 1.59794 1.59957 Alpha virt. eigenvalues -- 1.61032 1.62259 1.63278 1.64706 1.65445 Alpha virt. eigenvalues -- 1.66122 1.66568 1.67359 1.69706 1.70508 Alpha virt. eigenvalues -- 1.72862 1.77785 1.82811 1.86080 1.86685 Alpha virt. eigenvalues -- 1.87740 1.88904 1.90641 1.91526 1.95658 Alpha virt. eigenvalues -- 1.98542 2.01226 2.04937 2.07245 2.09202 Alpha virt. eigenvalues -- 2.09766 2.12311 2.14945 2.17061 2.20002 Alpha virt. eigenvalues -- 2.21778 2.23450 2.27902 2.28431 2.30788 Alpha virt. eigenvalues -- 2.35773 2.39865 2.43386 2.48278 2.50295 Alpha virt. eigenvalues -- 2.53981 2.58659 2.61657 2.65288 2.72336 Alpha virt. eigenvalues -- 2.73188 2.75933 2.77631 2.78914 2.80060 Alpha virt. eigenvalues -- 2.81377 2.82022 2.84918 2.85326 2.87313 Alpha virt. eigenvalues -- 2.88549 2.88874 2.89774 2.91323 2.93284 Alpha virt. eigenvalues -- 2.96165 2.96994 2.98785 2.99697 3.00467 Alpha virt. eigenvalues -- 3.02163 3.03331 3.03840 3.05308 3.06554 Alpha virt. eigenvalues -- 3.07053 3.09030 3.10928 3.12078 3.14100 Alpha virt. eigenvalues -- 3.15156 3.17451 3.20589 3.22509 3.22736 Alpha virt. eigenvalues -- 3.24424 3.26042 3.27216 3.27942 3.28879 Alpha virt. eigenvalues -- 3.32441 3.33080 3.34787 3.36039 3.36328 Alpha virt. eigenvalues -- 3.37673 3.38893 3.43410 3.44436 3.46193 Alpha virt. eigenvalues -- 3.47743 3.48239 3.48631 3.50473 3.51966 Alpha virt. eigenvalues -- 3.52789 3.53200 3.54437 3.55517 3.56842 Alpha virt. eigenvalues -- 3.57634 3.59538 3.61739 3.64477 3.66711 Alpha virt. eigenvalues -- 3.67676 3.68691 3.70017 3.72707 3.73899 Alpha virt. eigenvalues -- 3.76262 3.77252 3.79116 3.85608 3.87987 Alpha virt. eigenvalues -- 3.89648 3.90518 3.91382 3.92904 3.95594 Alpha virt. eigenvalues -- 3.97509 3.99155 4.00142 4.01060 4.02124 Alpha virt. eigenvalues -- 4.03651 4.07467 4.07769 4.09088 4.10787 Alpha virt. eigenvalues -- 4.11548 4.11727 4.13207 4.13587 4.15200 Alpha virt. eigenvalues -- 4.16860 4.18716 4.20265 4.22043 4.23378 Alpha virt. eigenvalues -- 4.25173 4.27521 4.29857 4.31771 4.34920 Alpha virt. eigenvalues -- 4.35473 4.36908 4.40415 4.42201 4.43673 Alpha virt. eigenvalues -- 4.46771 4.52337 4.53570 4.59103 4.61789 Alpha virt. eigenvalues -- 4.63351 4.65884 4.66801 4.69991 4.70803 Alpha virt. eigenvalues -- 4.71314 4.75441 4.76808 4.81300 4.84365 Alpha virt. eigenvalues -- 4.89350 4.92169 4.95622 4.98749 5.00105 Alpha virt. eigenvalues -- 5.03641 5.07851 5.08950 5.09989 5.12878 Alpha virt. eigenvalues -- 5.16616 5.19921 5.23090 5.23626 5.26065 Alpha virt. eigenvalues -- 5.27820 5.29758 5.32073 5.34062 5.34930 Alpha virt. eigenvalues -- 5.37833 5.38851 5.40066 5.45030 5.45438 Alpha virt. eigenvalues -- 5.49633 5.53360 5.57311 5.59346 5.62101 Alpha virt. eigenvalues -- 5.64083 5.67608 5.68853 5.71837 5.71993 Alpha virt. eigenvalues -- 5.85064 5.91650 6.14856 6.22080 6.25611 Alpha virt. eigenvalues -- 6.40566 6.45361 6.61965 6.66726 6.68247 Alpha virt. eigenvalues -- 6.75829 6.82556 6.86660 6.87849 6.93235 Alpha virt. eigenvalues -- 7.09408 7.21785 7.24057 7.47500 7.63503 Alpha virt. eigenvalues -- 23.19392 23.64859 23.72752 23.82234 23.91292 Alpha virt. eigenvalues -- 44.44395 44.56194 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.720025 -0.156499 0.018955 -0.005862 -0.004503 -0.001954 2 C -0.156499 6.064375 -0.509156 -0.060261 -0.052269 0.012557 3 C 0.018955 -0.509156 6.500425 0.365534 0.495730 0.025047 4 H -0.005862 -0.060261 0.365534 0.417375 -0.010529 0.000032 5 H -0.004503 -0.052269 0.495730 -0.010529 0.481463 -0.001798 6 C -0.001954 0.012557 0.025047 0.000032 -0.001798 5.214663 7 O 0.002009 0.020662 -0.009911 0.010635 -0.000001 0.067879 8 H 0.077523 0.090201 -0.121376 -0.005192 0.001864 0.003008 9 C -0.002764 -0.001735 0.004048 -0.008654 -0.000313 -0.065390 10 H 0.000388 -0.001780 0.002031 0.000749 -0.000092 -0.027099 11 H -0.001064 0.009938 -0.029205 -0.004272 -0.000639 -0.060636 12 H 0.000141 -0.001450 0.002887 -0.000289 0.000189 -0.011571 13 C -0.021860 0.021909 -0.129487 0.006436 -0.011657 0.000112 14 H 0.012016 -0.072298 0.041192 -0.000078 -0.001021 -0.001027 15 H 0.004149 -0.011706 -0.048064 0.000383 -0.011656 -0.000543 16 H -0.010071 -0.054385 -0.018832 0.000769 -0.001052 0.001032 17 H 0.007854 0.007552 -0.026830 0.001224 -0.000304 0.350968 7 8 9 10 11 12 1 O 0.002009 0.077523 -0.002764 0.000388 -0.001064 0.000141 2 C 0.020662 0.090201 -0.001735 -0.001780 0.009938 -0.001450 3 C -0.009911 -0.121376 0.004048 0.002031 -0.029205 0.002887 4 H 0.010635 -0.005192 -0.008654 0.000749 -0.004272 -0.000289 5 H -0.000001 0.001864 -0.000313 -0.000092 -0.000639 0.000189 6 C 0.067879 0.003008 -0.065390 -0.027099 -0.060636 -0.011571 7 O 8.639808 -0.042897 -0.015785 -0.015558 0.006466 -0.006860 8 H -0.042897 0.610270 0.007396 -0.000061 0.001235 -0.000404 9 C -0.015785 0.007396 5.978392 0.412723 0.400340 0.338945 10 H -0.015558 -0.000061 0.412723 0.348681 0.000677 0.026167 11 H 0.006466 0.001235 0.400340 0.000677 0.436972 0.012978 12 H -0.006860 -0.000404 0.338945 0.026167 0.012978 0.300498 13 C 0.001225 -0.018193 -0.001511 -0.000047 0.000209 -0.000049 14 H 0.000624 -0.009524 -0.000094 0.000026 -0.000210 0.000007 15 H -0.000334 -0.002108 -0.000148 -0.000011 0.000037 -0.000004 16 H -0.000047 0.006457 0.000099 -0.000002 0.000005 -0.000005 17 H -0.029270 0.003037 -0.094094 -0.004608 -0.001802 0.003707 13 14 15 16 17 1 O -0.021860 0.012016 0.004149 -0.010071 0.007854 2 C 0.021909 -0.072298 -0.011706 -0.054385 0.007552 3 C -0.129487 0.041192 -0.048064 -0.018832 -0.026830 4 H 0.006436 -0.000078 0.000383 0.000769 0.001224 5 H -0.011657 -0.001021 -0.011656 -0.001052 -0.000304 6 C 0.000112 -0.001027 -0.000543 0.001032 0.350968 7 O 0.001225 0.000624 -0.000334 -0.000047 -0.029270 8 H -0.018193 -0.009524 -0.002108 0.006457 0.003037 9 C -0.001511 -0.000094 -0.000148 0.000099 -0.094094 10 H -0.000047 0.000026 -0.000011 -0.000002 -0.004608 11 H 0.000209 -0.000210 0.000037 0.000005 -0.001802 12 H -0.000049 0.000007 -0.000004 -0.000005 0.003707 13 C 5.978373 0.403219 0.416134 0.427292 0.003049 14 H 0.403219 0.378943 0.005937 0.008990 -0.000782 15 H 0.416134 0.005937 0.363599 0.017903 0.000346 16 H 0.427292 0.008990 0.017903 0.355579 -0.000236 17 H 0.003049 -0.000782 0.000346 -0.000236 0.508462 Mulliken charges: 1 1 O -0.638482 2 C 0.694346 3 C -0.562988 4 H 0.292002 5 H 0.116586 6 C 0.494721 7 O -0.628645 8 H 0.398763 9 C -0.951454 10 H 0.257817 11 H 0.228972 12 H 0.335115 13 C -1.075154 14 H 0.234080 15 H 0.266087 16 H 0.266505 17 H 0.271728 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.239719 2 C 0.694346 3 C -0.154400 6 C 0.766449 7 O -0.628645 9 C -0.129551 13 C -0.308482 Electronic spatial extent (au): = 1103.6435 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8940 Y= -3.3378 Z= 1.4965 Tot= 4.1192 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4995 YY= -49.4691 ZZ= -43.5336 XY= 0.4196 XZ= -1.1250 YZ= 0.3887 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6678 YY= -5.3017 ZZ= 0.6338 XY= 0.4196 XZ= -1.1250 YZ= 0.3887 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.4090 YYY= -54.6696 ZZZ= 12.7390 XYY= 3.0863 XXY= -26.3076 XXZ= 11.2075 XZZ= -6.8960 YZZ= -12.1888 YYZ= 1.3655 XYZ= -3.1419 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -924.5686 YYYY= -316.1407 ZZZZ= -150.9722 XXXY= 46.3186 XXXZ= -2.0160 YYYX= 49.2545 YYYZ= -5.9373 ZZZX= 15.1461 ZZZY= -6.9066 XXYY= -241.0784 XXZZ= -187.7100 YYZZ= -76.2322 XXYZ= 0.4654 YYXZ= -3.0012 ZZXY= 15.0382 N-N= 2.998029224589D+02 E-N=-1.410056989808D+03 KE= 3.453066427180D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.171 6.688 89.235 7.608 1.414 81.483 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000093135 -0.000147300 0.000200668 2 6 0.000006565 -0.000010656 0.000050485 3 6 0.000134142 -0.000010105 -0.000012071 4 1 0.000077179 -0.000021336 0.000007052 5 1 0.000200993 0.000088076 -0.000140858 6 6 -0.000061223 0.000160077 -0.000264019 7 8 -0.000078422 -0.000269991 -0.000198794 8 1 -0.000056107 -0.000068733 0.000161968 9 6 -0.000159638 0.000112139 0.000078849 10 1 -0.000251162 -0.000033515 0.000208085 11 1 -0.000122693 0.000042173 0.000031848 12 1 0.000081293 0.000086045 0.000137589 13 6 0.000090821 -0.000032848 0.000023940 14 1 0.000063604 -0.000163019 -0.000014113 15 1 0.000151581 0.000055236 -0.000110095 16 1 0.000009467 0.000066331 0.000075934 17 1 0.000006733 0.000147426 -0.000236470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269991 RMS 0.000124238 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 40 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 4.69629 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.348422 1.460108 -0.057708 2 6 0 1.443360 0.121621 -0.281351 3 6 0 0.629479 -0.562105 -1.085795 4 1 0 -0.158088 -0.076853 -1.646093 5 1 0 0.762311 -1.626457 -1.203829 6 6 0 -1.686284 0.772613 0.487390 7 8 0 -1.498698 1.766198 -0.176481 8 1 0 0.498775 1.796894 -0.378279 9 6 0 -2.677638 -0.286357 0.146170 10 1 0 -3.146143 -0.084133 -0.813182 11 1 0 -2.166102 -1.250236 0.128474 12 1 0 -3.431810 -0.338918 0.934000 13 6 0 2.576749 -0.472569 0.486667 14 1 0 2.448073 -0.274728 1.551565 15 1 0 2.638895 -1.544817 0.323390 16 1 0 3.515359 -0.009163 0.179353 17 1 0 -1.096659 0.608902 1.405710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360359 0.000000 3 C 2.379745 1.333046 0.000000 4 H 2.674844 2.113420 1.081511 0.000000 5 H 3.344249 2.090590 1.079083 1.855802 0.000000 6 C 3.158990 3.287768 3.101474 2.758392 3.822482 7 O 2.865989 3.372141 3.282832 2.711796 4.204488 8 H 0.968551 1.925662 2.466280 2.355791 3.531333 9 C 4.393275 4.163153 3.539887 3.099070 3.930854 10 H 4.812124 4.624793 3.815508 3.101978 4.219879 11 H 4.442129 3.883061 3.124620 2.925412 3.239163 12 H 5.202941 5.045439 4.541306 4.176460 4.880443 13 C 2.353799 1.492476 2.504498 3.490643 2.735218 14 H 2.609339 2.127469 3.216448 4.129921 3.501594 15 H 3.292436 2.138231 2.643724 3.722485 2.420875 16 H 2.628797 2.126626 3.199164 4.102566 3.479670 17 H 2.973981 3.087930 3.249371 3.265682 3.906699 6 7 8 9 10 6 C 0.000000 7 O 1.209597 0.000000 8 H 2.563789 2.007875 0.000000 9 C 1.490178 2.388930 3.834655 0.000000 10 H 2.134640 2.557966 4.124661 1.086622 0.000000 11 H 2.109730 3.104400 4.079628 1.091350 1.790808 12 H 2.117032 3.066204 4.661895 1.091886 1.788622 13 C 4.441162 4.696926 3.196336 5.268700 5.881495 14 H 4.395713 4.767444 3.437394 5.314902 6.076480 15 H 4.909638 5.322816 4.029825 5.466321 6.073884 16 H 5.269075 5.330976 3.559856 6.199287 6.735456 17 H 1.103526 2.001074 2.671956 2.210752 3.099059 11 12 13 14 15 11 H 0.000000 12 H 1.755389 0.000000 13 C 4.819513 6.026670 0.000000 14 H 4.926197 5.912574 1.090737 0.000000 15 H 4.817964 6.219365 1.086387 1.777063 0.000000 16 H 5.815656 6.995813 1.090952 1.758577 1.774026 17 H 2.496284 2.563943 3.938038 3.656118 4.445705 16 17 16 H 0.000000 17 H 4.812138 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3154118 1.3126048 1.1488451 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 299.7273721073 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.348422 1.460108 -0.057708 2 C 2 1.9255 1.100 1.443360 0.121621 -0.281351 3 C 3 1.9255 1.100 0.629479 -0.562105 -1.085795 4 H 4 1.4430 1.100 -0.158088 -0.076853 -1.646093 5 H 5 1.4430 1.100 0.762311 -1.626457 -1.203829 6 C 6 1.9255 1.100 -1.686284 0.772613 0.487390 7 O 7 1.7500 1.100 -1.498698 1.766198 -0.176481 8 H 8 1.4430 1.100 0.498775 1.796894 -0.378279 9 C 9 1.9255 1.100 -2.677638 -0.286357 0.146170 10 H 10 1.4430 1.100 -3.146143 -0.084133 -0.813182 11 H 11 1.4430 1.100 -2.166102 -1.250236 0.128474 12 H 12 1.4430 1.100 -3.431810 -0.338918 0.934000 13 C 13 1.9255 1.100 2.576749 -0.472569 0.486667 14 H 14 1.4430 1.100 2.448073 -0.274728 1.551565 15 H 15 1.4430 1.100 2.638895 -1.544817 0.323390 16 H 16 1.4430 1.100 3.515359 -0.009163 0.179353 17 H 17 1.4430 1.100 -1.096659 0.608902 1.405710 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.38D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001639 -0.001529 -0.001236 Rot= 0.999999 0.000752 0.000942 -0.000049 Ang= 0.14 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5846448. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1382. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1394 1220. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1382. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1361 1009. Error on total polarization charges = 0.01164 SCF Done: E(RM062X) = -346.965529211 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11502530D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64783 -19.64246 -10.64451 -10.60371 -10.54378 Alpha occ. eigenvalues -- -10.53292 -10.51674 -1.19270 -1.17829 -0.87923 Alpha occ. eigenvalues -- -0.85524 -0.78867 -0.67654 -0.67343 -0.57942 Alpha occ. eigenvalues -- -0.56403 -0.54572 -0.52779 -0.52297 -0.50920 Alpha occ. eigenvalues -- -0.46942 -0.46350 -0.45002 -0.44357 -0.43304 Alpha occ. eigenvalues -- -0.42173 -0.34891 -0.29239 Alpha virt. eigenvalues -- 0.00187 0.01438 0.03034 0.03504 0.03724 Alpha virt. eigenvalues -- 0.05819 0.06070 0.06091 0.07562 0.07816 Alpha virt. eigenvalues -- 0.08405 0.09319 0.10391 0.10875 0.11805 Alpha virt. eigenvalues -- 0.12581 0.13548 0.14408 0.14844 0.15621 Alpha virt. eigenvalues -- 0.16296 0.16635 0.17735 0.18567 0.18882 Alpha virt. eigenvalues -- 0.19624 0.20518 0.21361 0.22171 0.22819 Alpha virt. eigenvalues -- 0.24312 0.24604 0.25015 0.25670 0.26286 Alpha virt. eigenvalues -- 0.26748 0.26878 0.27567 0.28057 0.28152 Alpha virt. eigenvalues -- 0.29151 0.29477 0.29861 0.30008 0.30805 Alpha virt. eigenvalues -- 0.31037 0.31392 0.31829 0.31937 0.33240 Alpha virt. eigenvalues -- 0.33836 0.34212 0.34991 0.35371 0.35936 Alpha virt. eigenvalues -- 0.36438 0.36683 0.37984 0.38330 0.38504 Alpha virt. eigenvalues -- 0.39383 0.40480 0.40767 0.40980 0.41471 Alpha virt. eigenvalues -- 0.42414 0.43121 0.43530 0.44483 0.44837 Alpha virt. eigenvalues -- 0.45528 0.46261 0.46611 0.46838 0.47339 Alpha virt. eigenvalues -- 0.48547 0.49198 0.50155 0.50402 0.51075 Alpha virt. eigenvalues -- 0.51675 0.51983 0.53737 0.54356 0.54940 Alpha virt. eigenvalues -- 0.55998 0.56771 0.57589 0.58260 0.59006 Alpha virt. eigenvalues -- 0.60921 0.61864 0.62655 0.63247 0.64095 Alpha virt. eigenvalues -- 0.65174 0.66264 0.67280 0.67676 0.68596 Alpha virt. eigenvalues -- 0.68909 0.69989 0.70782 0.71565 0.72377 Alpha virt. eigenvalues -- 0.73293 0.73802 0.74668 0.74884 0.75330 Alpha virt. eigenvalues -- 0.75908 0.75957 0.77470 0.78887 0.79417 Alpha virt. eigenvalues -- 0.79784 0.80686 0.81343 0.82008 0.84323 Alpha virt. eigenvalues -- 0.85119 0.85929 0.87044 0.88318 0.90600 Alpha virt. eigenvalues -- 0.92023 0.93430 0.94959 0.97296 0.98420 Alpha virt. eigenvalues -- 0.99794 1.00350 1.02301 1.03470 1.05706 Alpha virt. eigenvalues -- 1.06150 1.06645 1.08435 1.09138 1.10956 Alpha virt. eigenvalues -- 1.11385 1.12192 1.13568 1.16320 1.17968 Alpha virt. eigenvalues -- 1.19219 1.20164 1.21270 1.22779 1.23999 Alpha virt. eigenvalues -- 1.25089 1.26270 1.27861 1.28138 1.28584 Alpha virt. eigenvalues -- 1.29925 1.30911 1.33154 1.34197 1.35129 Alpha virt. eigenvalues -- 1.36889 1.38627 1.39683 1.40895 1.41053 Alpha virt. eigenvalues -- 1.41959 1.46063 1.46221 1.49069 1.50603 Alpha virt. eigenvalues -- 1.53739 1.56177 1.58777 1.59680 1.60086 Alpha virt. eigenvalues -- 1.61073 1.62202 1.63320 1.64654 1.65441 Alpha virt. eigenvalues -- 1.66092 1.66534 1.67307 1.69676 1.70443 Alpha virt. eigenvalues -- 1.72833 1.77666 1.82799 1.85989 1.86652 Alpha virt. eigenvalues -- 1.87766 1.88807 1.90618 1.91469 1.95702 Alpha virt. eigenvalues -- 1.98604 2.01283 2.04868 2.07271 2.09164 Alpha virt. eigenvalues -- 2.09674 2.12416 2.14965 2.17062 2.19981 Alpha virt. eigenvalues -- 2.21836 2.23359 2.27799 2.28388 2.30779 Alpha virt. eigenvalues -- 2.35811 2.40044 2.43380 2.48251 2.50307 Alpha virt. eigenvalues -- 2.54161 2.58568 2.61690 2.65393 2.72291 Alpha virt. eigenvalues -- 2.73090 2.75832 2.77654 2.78870 2.80055 Alpha virt. eigenvalues -- 2.81397 2.82016 2.84964 2.85235 2.87181 Alpha virt. eigenvalues -- 2.88505 2.88839 2.89769 2.91281 2.93346 Alpha virt. eigenvalues -- 2.96127 2.97020 2.98499 2.99604 3.00501 Alpha virt. eigenvalues -- 3.02171 3.03336 3.03901 3.05353 3.06519 Alpha virt. eigenvalues -- 3.06970 3.09057 3.10851 3.12070 3.14070 Alpha virt. eigenvalues -- 3.15077 3.17608 3.20617 3.22436 3.22628 Alpha virt. eigenvalues -- 3.24518 3.25952 3.27166 3.27995 3.28883 Alpha virt. eigenvalues -- 3.32406 3.33173 3.34723 3.35952 3.36273 Alpha virt. eigenvalues -- 3.37700 3.38845 3.43340 3.44368 3.46261 Alpha virt. eigenvalues -- 3.47696 3.48267 3.48653 3.50475 3.51998 Alpha virt. eigenvalues -- 3.52875 3.53232 3.54427 3.55564 3.56796 Alpha virt. eigenvalues -- 3.57624 3.59507 3.61670 3.64343 3.66692 Alpha virt. eigenvalues -- 3.67695 3.68627 3.70123 3.72744 3.73833 Alpha virt. eigenvalues -- 3.76226 3.77312 3.79121 3.85505 3.88034 Alpha virt. eigenvalues -- 3.89751 3.90457 3.91351 3.92850 3.95694 Alpha virt. eigenvalues -- 3.97358 3.99115 4.00100 4.01123 4.02089 Alpha virt. eigenvalues -- 4.03624 4.07536 4.07759 4.09055 4.10834 Alpha virt. eigenvalues -- 4.11559 4.11737 4.13168 4.13617 4.15249 Alpha virt. eigenvalues -- 4.16846 4.18686 4.20291 4.21914 4.23329 Alpha virt. eigenvalues -- 4.25104 4.27528 4.29733 4.31810 4.34929 Alpha virt. eigenvalues -- 4.35479 4.36951 4.40420 4.41884 4.43721 Alpha virt. eigenvalues -- 4.46821 4.52301 4.53529 4.59047 4.61850 Alpha virt. eigenvalues -- 4.63483 4.65771 4.66819 4.70046 4.70688 Alpha virt. eigenvalues -- 4.71244 4.75459 4.76789 4.81342 4.84349 Alpha virt. eigenvalues -- 4.89365 4.92112 4.95593 4.98755 5.00117 Alpha virt. eigenvalues -- 5.03701 5.07912 5.09018 5.09985 5.12948 Alpha virt. eigenvalues -- 5.16614 5.19892 5.23010 5.23616 5.25869 Alpha virt. eigenvalues -- 5.27792 5.29955 5.32118 5.34064 5.34906 Alpha virt. eigenvalues -- 5.37930 5.38859 5.40089 5.45118 5.45385 Alpha virt. eigenvalues -- 5.49707 5.53232 5.57336 5.59319 5.62026 Alpha virt. eigenvalues -- 5.64058 5.67578 5.68844 5.71843 5.72032 Alpha virt. eigenvalues -- 5.85026 5.91739 6.14700 6.22074 6.25638 Alpha virt. eigenvalues -- 6.40538 6.45149 6.61979 6.67250 6.68148 Alpha virt. eigenvalues -- 6.75829 6.82682 6.86539 6.87735 6.93287 Alpha virt. eigenvalues -- 7.09436 7.21822 7.24107 7.47616 7.63649 Alpha virt. eigenvalues -- 23.19380 23.64832 23.72726 23.82154 23.91249 Alpha virt. eigenvalues -- 44.44252 44.56299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.719069 -0.151095 0.014773 -0.006610 -0.004461 -0.003361 2 C -0.151095 6.045536 -0.492226 -0.059642 -0.051708 0.013404 3 C 0.014773 -0.492226 6.477087 0.366038 0.495310 0.027471 4 H -0.006610 -0.059642 0.366038 0.421861 -0.011530 -0.000315 5 H -0.004461 -0.051708 0.495310 -0.011530 0.482621 -0.001834 6 C -0.003361 0.013404 0.027471 -0.000315 -0.001834 5.218036 7 O 0.002417 0.019734 -0.008590 0.011186 -0.000071 0.066770 8 H 0.077765 0.088041 -0.120211 -0.005062 0.001884 0.002920 9 C -0.002784 -0.000870 0.001996 -0.008633 -0.000364 -0.064371 10 H 0.000340 -0.001613 0.001909 0.000836 -0.000077 -0.027817 11 H -0.000984 0.009379 -0.027363 -0.004340 -0.000521 -0.058940 12 H 0.000150 -0.001453 0.002851 -0.000249 0.000184 -0.011988 13 C -0.022131 0.018172 -0.126610 0.006516 -0.011424 -0.000382 14 H 0.011891 -0.071779 0.040272 -0.000116 -0.001072 -0.000790 15 H 0.004378 -0.012402 -0.047808 0.000424 -0.011626 -0.000606 16 H -0.010416 -0.053533 -0.018952 0.000752 -0.001036 0.000996 17 H 0.008839 0.006283 -0.027307 0.001394 -0.000198 0.348023 7 8 9 10 11 12 1 O 0.002417 0.077765 -0.002784 0.000340 -0.000984 0.000150 2 C 0.019734 0.088041 -0.000870 -0.001613 0.009379 -0.001453 3 C -0.008590 -0.120211 0.001996 0.001909 -0.027363 0.002851 4 H 0.011186 -0.005062 -0.008633 0.000836 -0.004340 -0.000249 5 H -0.000071 0.001884 -0.000364 -0.000077 -0.000521 0.000184 6 C 0.066770 0.002920 -0.064371 -0.027817 -0.058940 -0.011988 7 O 8.642463 -0.044382 -0.016427 -0.015519 0.006237 -0.007162 8 H -0.044382 0.611654 0.007576 -0.000035 0.001217 -0.000404 9 C -0.016427 0.007576 5.979569 0.412606 0.399095 0.339611 10 H -0.015519 -0.000035 0.412606 0.348277 0.001234 0.026392 11 H 0.006237 0.001217 0.399095 0.001234 0.435727 0.012515 12 H -0.007162 -0.000404 0.339611 0.026392 0.012515 0.301706 13 C 0.001157 -0.018717 -0.001532 -0.000040 0.000162 -0.000044 14 H 0.000608 -0.009296 -0.000085 0.000022 -0.000188 0.000006 15 H -0.000325 -0.002213 -0.000149 -0.000010 0.000027 -0.000003 16 H -0.000045 0.006475 0.000092 -0.000002 0.000005 -0.000004 17 H -0.029188 0.002972 -0.095179 -0.004268 -0.001748 0.003752 13 14 15 16 17 1 O -0.022131 0.011891 0.004378 -0.010416 0.008839 2 C 0.018172 -0.071779 -0.012402 -0.053533 0.006283 3 C -0.126610 0.040272 -0.047808 -0.018952 -0.027307 4 H 0.006516 -0.000116 0.000424 0.000752 0.001394 5 H -0.011424 -0.001072 -0.011626 -0.001036 -0.000198 6 C -0.000382 -0.000790 -0.000606 0.000996 0.348023 7 O 0.001157 0.000608 -0.000325 -0.000045 -0.029188 8 H -0.018717 -0.009296 -0.002213 0.006475 0.002972 9 C -0.001532 -0.000085 -0.000149 0.000092 -0.095179 10 H -0.000040 0.000022 -0.000010 -0.000002 -0.004268 11 H 0.000162 -0.000188 0.000027 0.000005 -0.001748 12 H -0.000044 0.000006 -0.000003 -0.000004 0.003752 13 C 5.980375 0.403864 0.416057 0.427127 0.003305 14 H 0.403864 0.377936 0.006212 0.009128 -0.000920 15 H 0.416057 0.006212 0.363383 0.017800 0.000384 16 H 0.427127 0.009128 0.017800 0.355449 -0.000208 17 H 0.003305 -0.000920 0.000384 -0.000208 0.512099 Mulliken charges: 1 1 O -0.637781 2 C 0.695771 3 C -0.558641 4 H 0.287491 5 H 0.115924 6 C 0.492785 7 O -0.628865 8 H 0.399817 9 C -0.950151 10 H 0.257762 11 H 0.228485 12 H 0.334139 13 C -1.075856 14 H 0.234306 15 H 0.266478 16 H 0.266370 17 H 0.271964 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.237964 2 C 0.695771 3 C -0.155225 6 C 0.764749 7 O -0.628865 9 C -0.129765 13 C -0.308701 Electronic spatial extent (au): = 1105.5978 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9011 Y= -3.3184 Z= 1.5152 Tot= 4.1136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4285 YY= -49.4257 ZZ= -43.5780 XY= 0.3977 XZ= -1.2059 YZ= 0.4614 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7155 YY= -5.2816 ZZ= 0.5660 XY= 0.3977 XZ= -1.2059 YZ= 0.4614 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.4113 YYY= -54.4236 ZZZ= 12.8890 XYY= 3.0900 XXY= -26.2122 XXZ= 11.3037 XZZ= -6.8341 YZZ= -12.2674 YYZ= 1.5289 XYZ= -3.2790 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.8037 YYYY= -315.1172 ZZZZ= -151.0183 XXXY= 47.0738 XXXZ= -2.7706 YYYX= 49.7677 YYYZ= -5.2732 ZZZX= 14.3369 ZZZY= -6.5841 XXYY= -241.2449 XXZZ= -188.3598 YYZZ= -76.1184 XXYZ= 0.6763 YYXZ= -3.6053 ZZXY= 15.2860 N-N= 2.997273721073D+02 E-N=-1.409904521782D+03 KE= 3.453067270951D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.098 6.636 89.104 7.611 1.430 81.656 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000101234 -0.000143179 0.000174817 2 6 0.000008015 -0.000013743 0.000040197 3 6 0.000137404 -0.000008789 -0.000010379 4 1 0.000078519 -0.000022339 -0.000000169 5 1 0.000196945 0.000087570 -0.000134829 6 6 -0.000062719 0.000126277 -0.000236321 7 8 -0.000067507 -0.000239484 -0.000197003 8 1 -0.000043682 -0.000066504 0.000141567 9 6 -0.000162194 0.000111913 0.000085132 10 1 -0.000244451 -0.000018770 0.000210349 11 1 -0.000134523 0.000038500 0.000028889 12 1 0.000084182 0.000089957 0.000126931 13 6 0.000089985 -0.000031398 0.000028669 14 1 0.000054879 -0.000152863 -0.000015520 15 1 0.000146691 0.000062745 -0.000098795 16 1 0.000002660 0.000064330 0.000083629 17 1 0.000017031 0.000115777 -0.000227164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244451 RMS 0.000117713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 40 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 4.79620 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.343158 1.456195 -0.044363 2 6 0 1.445594 0.119939 -0.277648 3 6 0 0.636795 -0.562591 -1.088274 4 1 0 -0.152632 -0.078070 -1.646486 5 1 0 0.776311 -1.625210 -1.213854 6 6 0 -1.689191 0.774494 0.476999 7 8 0 -1.501178 1.761459 -0.196589 8 1 0 0.494680 1.792286 -0.369160 9 6 0 -2.686469 -0.283466 0.150945 10 1 0 -3.165634 -0.084183 -0.803711 11 1 0 -2.175723 -1.247840 0.130389 12 1 0 -3.431160 -0.333221 0.947866 13 6 0 2.581339 -0.473717 0.487355 14 1 0 2.450815 -0.284360 1.553568 15 1 0 2.649317 -1.544412 0.316341 16 1 0 3.517761 -0.003181 0.184173 17 1 0 -1.093784 0.615877 1.392449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360329 0.000000 3 C 2.379957 1.333086 0.000000 4 H 2.675473 2.113588 1.081461 0.000000 5 H 3.344261 2.090446 1.079071 1.855734 0.000000 6 C 3.151456 3.290108 3.106136 2.756278 3.833570 7 O 2.864718 3.374111 3.281347 2.702710 4.206104 8 H 0.968693 1.925969 2.466327 2.355590 3.531586 9 C 4.393457 4.173773 3.557760 3.113403 3.956489 10 H 4.824788 4.645626 3.842957 3.128656 4.252284 11 H 4.441269 3.892462 3.140854 2.935737 3.265563 12 H 5.194290 5.048760 4.554858 4.188617 4.903579 13 C 2.353801 1.492506 2.504347 3.490617 2.734624 14 H 2.609564 2.127741 3.216739 4.130477 3.501495 15 H 3.292385 2.138185 2.643324 3.722065 2.419954 16 H 2.628860 2.126573 3.198754 4.102281 3.478650 17 H 2.951144 3.079549 3.246179 3.256142 3.913124 6 7 8 9 10 6 C 0.000000 7 O 1.209615 0.000000 8 H 2.553660 2.003542 0.000000 9 C 1.490018 2.389019 3.833923 0.000000 10 H 2.134814 2.558399 4.136166 1.086592 0.000000 11 H 2.108717 3.101259 4.077128 1.091468 1.790689 12 H 2.117358 3.069575 4.654520 1.091844 1.789007 13 C 4.449220 4.704332 3.197270 5.281966 5.903074 14 H 4.406793 4.781911 3.440321 5.325321 6.094370 15 H 4.921970 5.330899 4.030624 5.485249 6.099217 16 H 5.272843 5.333731 3.559340 6.210647 6.756497 17 H 1.103502 2.000842 2.647720 2.210609 3.099317 11 12 13 14 15 11 H 0.000000 12 H 1.755255 0.000000 13 C 4.832839 6.031745 0.000000 14 H 4.935442 5.913281 1.090736 0.000000 15 H 4.837721 6.232015 1.086395 1.777038 0.000000 16 H 5.828193 6.998547 1.090968 1.758601 1.773994 17 H 2.497365 2.561595 3.938647 3.660679 4.453725 16 17 16 H 0.000000 17 H 4.807236 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3292910 1.3077039 1.1464617 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 299.6484154876 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.343158 1.456195 -0.044363 2 C 2 1.9255 1.100 1.445594 0.119939 -0.277648 3 C 3 1.9255 1.100 0.636795 -0.562591 -1.088274 4 H 4 1.4430 1.100 -0.152632 -0.078070 -1.646486 5 H 5 1.4430 1.100 0.776311 -1.625210 -1.213854 6 C 6 1.9255 1.100 -1.689191 0.774494 0.476999 7 O 7 1.7500 1.100 -1.501178 1.761459 -0.196589 8 H 8 1.4430 1.100 0.494680 1.792286 -0.369160 9 C 9 1.9255 1.100 -2.686469 -0.283466 0.150945 10 H 10 1.4430 1.100 -3.165634 -0.084183 -0.803711 11 H 11 1.4430 1.100 -2.175723 -1.247840 0.130389 12 H 12 1.4430 1.100 -3.431160 -0.333221 0.947866 13 C 13 1.9255 1.100 2.581339 -0.473717 0.487355 14 H 14 1.4430 1.100 2.450815 -0.284360 1.553568 15 H 15 1.4430 1.100 2.649317 -1.544412 0.316341 16 H 16 1.4430 1.100 3.517761 -0.003181 0.184173 17 H 17 1.4430 1.100 -1.093784 0.615877 1.392449 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.39D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001525 -0.001652 -0.001198 Rot= 0.999999 0.000759 0.000897 -0.000053 Ang= 0.13 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5838075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1366. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1354 851. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1366. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 1380 959. Error on total polarization charges = 0.01165 SCF Done: E(RM062X) = -346.965604768 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11269524D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64777 -19.64272 -10.64463 -10.60368 -10.54390 Alpha occ. eigenvalues -- -10.53289 -10.51665 -1.19294 -1.17823 -0.87918 Alpha occ. eigenvalues -- -0.85540 -0.78861 -0.67652 -0.67360 -0.57963 Alpha occ. eigenvalues -- -0.56398 -0.54570 -0.52796 -0.52290 -0.50927 Alpha occ. eigenvalues -- -0.46952 -0.46345 -0.44995 -0.44359 -0.43311 Alpha occ. eigenvalues -- -0.42177 -0.34913 -0.29231 Alpha virt. eigenvalues -- 0.00176 0.01436 0.03034 0.03511 0.03726 Alpha virt. eigenvalues -- 0.05814 0.06076 0.06094 0.07560 0.07819 Alpha virt. eigenvalues -- 0.08414 0.09308 0.10389 0.10908 0.11789 Alpha virt. eigenvalues -- 0.12611 0.13557 0.14420 0.14852 0.15624 Alpha virt. eigenvalues -- 0.16279 0.16624 0.17710 0.18510 0.18892 Alpha virt. eigenvalues -- 0.19658 0.20554 0.21367 0.22162 0.22851 Alpha virt. eigenvalues -- 0.24301 0.24578 0.25008 0.25649 0.26290 Alpha virt. eigenvalues -- 0.26738 0.26879 0.27561 0.28031 0.28125 Alpha virt. eigenvalues -- 0.29192 0.29452 0.29852 0.30013 0.30818 Alpha virt. eigenvalues -- 0.31051 0.31375 0.31793 0.31935 0.33255 Alpha virt. eigenvalues -- 0.33819 0.34218 0.34942 0.35326 0.35930 Alpha virt. eigenvalues -- 0.36404 0.36650 0.37952 0.38285 0.38443 Alpha virt. eigenvalues -- 0.39409 0.40471 0.40822 0.40987 0.41486 Alpha virt. eigenvalues -- 0.42447 0.43101 0.43550 0.44443 0.44874 Alpha virt. eigenvalues -- 0.45478 0.46267 0.46568 0.46860 0.47284 Alpha virt. eigenvalues -- 0.48607 0.49151 0.50169 0.50357 0.51135 Alpha virt. eigenvalues -- 0.51624 0.51979 0.53726 0.54356 0.54855 Alpha virt. eigenvalues -- 0.55989 0.56767 0.57689 0.58301 0.58918 Alpha virt. eigenvalues -- 0.61012 0.61878 0.62707 0.63300 0.64066 Alpha virt. eigenvalues -- 0.65240 0.66258 0.67216 0.67671 0.68566 Alpha virt. eigenvalues -- 0.68875 0.69952 0.70735 0.71546 0.72406 Alpha virt. eigenvalues -- 0.73238 0.73854 0.74779 0.74868 0.75355 Alpha virt. eigenvalues -- 0.75889 0.76036 0.77401 0.78852 0.79421 Alpha virt. eigenvalues -- 0.79829 0.80671 0.81353 0.82000 0.84288 Alpha virt. eigenvalues -- 0.85118 0.85995 0.87133 0.88241 0.90467 Alpha virt. eigenvalues -- 0.91963 0.93482 0.94990 0.97283 0.98436 Alpha virt. eigenvalues -- 0.99826 1.00418 1.02329 1.03470 1.05705 Alpha virt. eigenvalues -- 1.06043 1.06610 1.08528 1.09103 1.10920 Alpha virt. eigenvalues -- 1.11274 1.12114 1.13444 1.16232 1.17898 Alpha virt. eigenvalues -- 1.19267 1.20149 1.21217 1.22730 1.24001 Alpha virt. eigenvalues -- 1.25047 1.26211 1.27811 1.28088 1.28636 Alpha virt. eigenvalues -- 1.29980 1.30973 1.33054 1.34212 1.35057 Alpha virt. eigenvalues -- 1.36770 1.38588 1.39644 1.40722 1.41072 Alpha virt. eigenvalues -- 1.41962 1.46064 1.46265 1.49044 1.50776 Alpha virt. eigenvalues -- 1.53829 1.56198 1.58642 1.59537 1.60248 Alpha virt. eigenvalues -- 1.61107 1.62143 1.63374 1.64604 1.65435 Alpha virt. eigenvalues -- 1.66064 1.66498 1.67254 1.69641 1.70381 Alpha virt. eigenvalues -- 1.72800 1.77545 1.82794 1.85865 1.86646 Alpha virt. eigenvalues -- 1.87799 1.88709 1.90596 1.91399 1.95720 Alpha virt. eigenvalues -- 1.98684 2.01313 2.04788 2.07304 2.09113 Alpha virt. eigenvalues -- 2.09601 2.12517 2.14966 2.17075 2.19936 Alpha virt. eigenvalues -- 2.21924 2.23265 2.27699 2.28342 2.30783 Alpha virt. eigenvalues -- 2.35847 2.40194 2.43384 2.48228 2.50319 Alpha virt. eigenvalues -- 2.54323 2.58481 2.61724 2.65493 2.72213 Alpha virt. eigenvalues -- 2.73027 2.75736 2.77679 2.78830 2.80054 Alpha virt. eigenvalues -- 2.81413 2.82018 2.85004 2.85142 2.87039 Alpha virt. eigenvalues -- 2.88453 2.88828 2.89785 2.91248 2.93406 Alpha virt. eigenvalues -- 2.96092 2.97018 2.98217 2.99514 3.00541 Alpha virt. eigenvalues -- 3.02180 3.03264 3.04035 3.05405 3.06484 Alpha virt. eigenvalues -- 3.06887 3.09093 3.10768 3.12066 3.14028 Alpha virt. eigenvalues -- 3.15003 3.17754 3.20644 3.22287 3.22616 Alpha virt. eigenvalues -- 3.24607 3.25865 3.27089 3.28056 3.28873 Alpha virt. eigenvalues -- 3.32333 3.33312 3.34576 3.35872 3.36318 Alpha virt. eigenvalues -- 3.37736 3.38777 3.43266 3.44306 3.46331 Alpha virt. eigenvalues -- 3.47654 3.48289 3.48677 3.50486 3.52026 Alpha virt. eigenvalues -- 3.52949 3.53255 3.54428 3.55604 3.56736 Alpha virt. eigenvalues -- 3.57617 3.59496 3.61616 3.64210 3.66637 Alpha virt. eigenvalues -- 3.67733 3.68558 3.70213 3.72795 3.73759 Alpha virt. eigenvalues -- 3.76187 3.77383 3.79114 3.85401 3.88077 Alpha virt. eigenvalues -- 3.89845 3.90397 3.91328 3.92800 3.95786 Alpha virt. eigenvalues -- 3.97195 3.99065 4.00047 4.01210 4.02060 Alpha virt. eigenvalues -- 4.03592 4.07589 4.07764 4.09042 4.10881 Alpha virt. eigenvalues -- 4.11547 4.11779 4.13132 4.13654 4.15303 Alpha virt. eigenvalues -- 4.16829 4.18664 4.20311 4.21773 4.23270 Alpha virt. eigenvalues -- 4.25050 4.27532 4.29595 4.31840 4.34930 Alpha virt. eigenvalues -- 4.35485 4.37000 4.40408 4.41579 4.43769 Alpha virt. eigenvalues -- 4.46868 4.52270 4.53493 4.59001 4.61903 Alpha virt. eigenvalues -- 4.63617 4.65653 4.66848 4.70102 4.70562 Alpha virt. eigenvalues -- 4.71197 4.75476 4.76763 4.81386 4.84329 Alpha virt. eigenvalues -- 4.89379 4.92052 4.95568 4.98754 5.00133 Alpha virt. eigenvalues -- 5.03751 5.07993 5.09089 5.09978 5.13014 Alpha virt. eigenvalues -- 5.16610 5.19861 5.22920 5.23607 5.25669 Alpha virt. eigenvalues -- 5.27776 5.30098 5.32170 5.34095 5.34884 Alpha virt. eigenvalues -- 5.38013 5.38886 5.40115 5.45204 5.45323 Alpha virt. eigenvalues -- 5.49786 5.53105 5.57372 5.59289 5.61949 Alpha virt. eigenvalues -- 5.64034 5.67542 5.68838 5.71838 5.72069 Alpha virt. eigenvalues -- 5.84994 5.91828 6.14546 6.22062 6.25664 Alpha virt. eigenvalues -- 6.40509 6.44956 6.61958 6.67748 6.68072 Alpha virt. eigenvalues -- 6.75832 6.82796 6.86420 6.87640 6.93338 Alpha virt. eigenvalues -- 7.09470 7.21853 7.24154 7.47732 7.63791 Alpha virt. eigenvalues -- 23.19373 23.64797 23.72703 23.82073 23.91209 Alpha virt. eigenvalues -- 44.44090 44.56412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.718243 -0.145860 0.010500 -0.007321 -0.004434 -0.004836 2 C -0.145860 6.026463 -0.474261 -0.059233 -0.051093 0.014241 3 C 0.010500 -0.474261 6.452217 0.366859 0.494668 0.029784 4 H -0.007321 -0.059233 0.366859 0.426318 -0.012544 -0.000665 5 H -0.004434 -0.051093 0.494668 -0.012544 0.483823 -0.001880 6 C -0.004836 0.014241 0.029784 -0.000665 -0.001880 5.220928 7 O 0.002786 0.018772 -0.007210 0.011664 -0.000135 0.065872 8 H 0.078115 0.085713 -0.118783 -0.004944 0.001917 0.002798 9 C -0.002796 0.000025 -0.000096 -0.008598 -0.000396 -0.063541 10 H 0.000296 -0.001459 0.001798 0.000915 -0.000062 -0.028548 11 H -0.000904 0.008807 -0.025471 -0.004399 -0.000412 -0.057144 12 H 0.000160 -0.001447 0.002809 -0.000213 0.000179 -0.012448 13 C -0.022376 0.014338 -0.123554 0.006575 -0.011206 -0.000878 14 H 0.011760 -0.071272 0.039316 -0.000149 -0.001133 -0.000559 15 H 0.004609 -0.013088 -0.047545 0.000462 -0.011595 -0.000668 16 H -0.010754 -0.052668 -0.019019 0.000737 -0.001006 0.000959 17 H 0.009888 0.005007 -0.027755 0.001555 -0.000096 0.345168 7 8 9 10 11 12 1 O 0.002786 0.078115 -0.002796 0.000296 -0.000904 0.000160 2 C 0.018772 0.085713 0.000025 -0.001459 0.008807 -0.001447 3 C -0.007210 -0.118783 -0.000096 0.001798 -0.025471 0.002809 4 H 0.011664 -0.004944 -0.008598 0.000915 -0.004399 -0.000213 5 H -0.000135 0.001917 -0.000396 -0.000062 -0.000412 0.000179 6 C 0.065872 0.002798 -0.063541 -0.028548 -0.057144 -0.012448 7 O 8.644855 -0.045743 -0.017113 -0.015444 0.005999 -0.007452 8 H -0.045743 0.612912 0.007768 -0.000010 0.001191 -0.000401 9 C -0.017113 0.007768 5.980599 0.412404 0.397869 0.340487 10 H -0.015444 -0.000010 0.412404 0.348010 0.001779 0.026576 11 H 0.005999 0.001191 0.397869 0.001779 0.434426 0.012046 12 H -0.007452 -0.000401 0.340487 0.026576 0.012046 0.303020 13 C 0.001089 -0.019251 -0.001545 -0.000033 0.000113 -0.000038 14 H 0.000597 -0.009065 -0.000079 0.000019 -0.000166 0.000005 15 H -0.000316 -0.002320 -0.000149 -0.000009 0.000018 -0.000003 16 H -0.000044 0.006492 0.000086 -0.000002 0.000005 -0.000004 17 H -0.029170 0.002897 -0.096211 -0.003908 -0.001725 0.003754 13 14 15 16 17 1 O -0.022376 0.011760 0.004609 -0.010754 0.009888 2 C 0.014338 -0.071272 -0.013088 -0.052668 0.005007 3 C -0.123554 0.039316 -0.047545 -0.019019 -0.027755 4 H 0.006575 -0.000149 0.000462 0.000737 0.001555 5 H -0.011206 -0.001133 -0.011595 -0.001006 -0.000096 6 C -0.000878 -0.000559 -0.000668 0.000959 0.345168 7 O 0.001089 0.000597 -0.000316 -0.000044 -0.029170 8 H -0.019251 -0.009065 -0.002320 0.006492 0.002897 9 C -0.001545 -0.000079 -0.000149 0.000086 -0.096211 10 H -0.000033 0.000019 -0.000009 -0.000002 -0.003908 11 H 0.000113 -0.000166 0.000018 0.000005 -0.001725 12 H -0.000038 0.000005 -0.000003 -0.000004 0.003754 13 C 5.982231 0.404529 0.415966 0.426920 0.003549 14 H 0.404529 0.376991 0.006472 0.009245 -0.001056 15 H 0.415966 0.006472 0.363206 0.017701 0.000420 16 H 0.426920 0.009245 0.017701 0.355317 -0.000178 17 H 0.003549 -0.001056 0.000420 -0.000178 0.516122 Mulliken charges: 1 1 O -0.637076 2 C 0.697014 3 C -0.554256 4 H 0.282980 5 H 0.115405 6 C 0.491416 7 O -0.629007 8 H 0.400715 9 C -0.948714 10 H 0.257678 11 H 0.227967 12 H 0.332970 13 C -1.076429 14 H 0.234544 15 H 0.266840 16 H 0.266214 17 H 0.271739 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.236361 2 C 0.697014 3 C -0.155871 6 C 0.763154 7 O -0.629007 9 C -0.130099 13 C -0.308831 Electronic spatial extent (au): = 1107.5839 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9076 Y= -3.2990 Z= 1.5323 Tot= 4.1073 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3575 YY= -49.3818 ZZ= -43.6219 XY= 0.3769 XZ= -1.2828 YZ= 0.5280 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7629 YY= -5.2614 ZZ= 0.4985 XY= 0.3769 XZ= -1.2828 YZ= 0.5280 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.4219 YYY= -54.1646 ZZZ= 13.0362 XYY= 3.0913 XXY= -26.1116 XXZ= 11.4021 XZZ= -6.7738 YZZ= -12.3435 YYZ= 1.6805 XYZ= -3.4073 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -931.0770 YYYY= -313.9873 ZZZZ= -151.1582 XXXY= 47.7882 XXXZ= -3.4472 YYYX= 50.2484 YYYZ= -4.6357 ZZZX= 13.5786 ZZZY= -6.2675 XXYY= -241.3975 XXZZ= -189.0431 YYZZ= -76.0070 XXYZ= 0.8862 YYXZ= -4.1725 ZZXY= 15.5224 N-N= 2.996484154876D+02 E-N=-1.409745413645D+03 KE= 3.453067804199D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.026 6.582 88.976 7.612 1.447 81.828 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000100092 -0.000135830 0.000153251 2 6 0.000007299 -0.000014065 0.000029769 3 6 0.000138259 -0.000008367 -0.000009635 4 1 0.000079712 -0.000024326 -0.000007716 5 1 0.000192218 0.000084016 -0.000128193 6 6 -0.000059886 0.000097403 -0.000221812 7 8 -0.000056871 -0.000219663 -0.000187330 8 1 -0.000038830 -0.000064344 0.000123164 9 6 -0.000162977 0.000111810 0.000091736 10 1 -0.000236679 -0.000002744 0.000212871 11 1 -0.000145853 0.000036945 0.000026360 12 1 0.000088134 0.000093752 0.000117547 13 6 0.000088921 -0.000029261 0.000032126 14 1 0.000045566 -0.000142219 -0.000016607 15 1 0.000141474 0.000068292 -0.000087628 16 1 -0.000003849 0.000062426 0.000089966 17 1 0.000023452 0.000086174 -0.000217869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236679 RMS 0.000112388 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 40 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 4.89611 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.337943 1.452289 -0.031843 2 6 0 1.447937 0.118292 -0.274274 3 6 0 0.644366 -0.563195 -1.091014 4 1 0 -0.146812 -0.079551 -1.647409 5 1 0 0.790558 -1.624024 -1.223801 6 6 0 -1.691737 0.775746 0.466830 7 8 0 -1.503186 1.756286 -0.215953 8 1 0 0.490664 1.787597 -0.360972 9 6 0 -2.695621 -0.280304 0.155927 10 1 0 -3.185543 -0.083241 -0.793682 11 1 0 -2.186462 -1.245574 0.132054 12 1 0 -3.430523 -0.326889 0.962027 13 6 0 2.585795 -0.474588 0.488244 14 1 0 2.453004 -0.293598 1.555632 15 1 0 2.659764 -1.543661 0.309692 16 1 0 3.520073 0.003075 0.189577 17 1 0 -1.090220 0.621340 1.378968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360301 0.000000 3 C 2.380140 1.333122 0.000000 4 H 2.676021 2.113733 1.081412 0.000000 5 H 3.344263 2.090314 1.079056 1.855668 0.000000 6 C 3.144097 3.292269 3.110791 2.754693 3.844336 7 O 2.863272 3.375730 3.279894 2.694274 4.207554 8 H 0.968834 1.926257 2.466335 2.355321 3.531794 9 C 4.393948 4.184857 3.576368 3.128698 3.982798 10 H 4.837373 4.666856 3.871301 3.156382 4.285837 11 H 4.441481 3.903087 3.158342 2.947248 3.293056 12 H 5.185703 5.052326 4.568976 4.201558 4.927264 13 C 2.353822 1.492536 2.504207 3.490589 2.734076 14 H 2.609896 2.127996 3.216922 4.130900 3.501286 15 H 3.292351 2.138137 2.642938 3.721658 2.419089 16 H 2.628866 2.126541 3.198478 4.102120 3.477835 17 H 2.928624 3.070588 3.242333 3.246571 3.918340 6 7 8 9 10 6 C 0.000000 7 O 1.209629 0.000000 8 H 2.544007 1.999362 0.000000 9 C 1.489862 2.389120 3.833512 0.000000 10 H 2.134996 2.558897 4.147502 1.086561 0.000000 11 H 2.107739 3.098247 4.075561 1.091585 1.790578 12 H 2.117640 3.072764 4.647266 1.091809 1.789384 13 C 4.456577 4.710887 3.198160 5.295427 5.924933 14 H 4.416771 4.794995 3.443185 5.335512 6.112016 15 H 4.933549 5.338174 4.031385 5.504532 6.125184 16 H 5.276064 5.335853 3.558784 6.222241 6.777871 17 H 1.103476 2.000604 2.624260 2.210453 3.099552 11 12 13 14 15 11 H 0.000000 12 H 1.755142 0.000000 13 C 4.847239 6.036751 0.000000 14 H 4.945450 5.913490 1.090737 0.000000 15 H 4.858633 6.244812 1.086402 1.777013 0.000000 16 H 5.841829 7.001166 1.090980 1.758624 1.773964 17 H 2.498381 2.559296 3.937961 3.663708 4.460153 16 17 16 H 0.000000 17 H 4.801219 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3430349 1.3027735 1.1441736 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 299.5699555606 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.337943 1.452289 -0.031843 2 C 2 1.9255 1.100 1.447937 0.118292 -0.274274 3 C 3 1.9255 1.100 0.644366 -0.563195 -1.091014 4 H 4 1.4430 1.100 -0.146812 -0.079551 -1.647409 5 H 5 1.4430 1.100 0.790558 -1.624024 -1.223801 6 C 6 1.9255 1.100 -1.691737 0.775746 0.466830 7 O 7 1.7500 1.100 -1.503186 1.756286 -0.215953 8 H 8 1.4430 1.100 0.490664 1.787597 -0.360972 9 C 9 1.9255 1.100 -2.695621 -0.280304 0.155927 10 H 10 1.4430 1.100 -3.185543 -0.083241 -0.793682 11 H 11 1.4430 1.100 -2.186462 -1.245574 0.132054 12 H 12 1.4430 1.100 -3.430523 -0.326889 0.962027 13 C 13 1.9255 1.100 2.585795 -0.474588 0.488244 14 H 14 1.4430 1.100 2.453004 -0.293598 1.555632 15 H 15 1.4430 1.100 2.659764 -1.543661 0.309692 16 H 16 1.4430 1.100 3.520073 0.003075 0.189577 17 H 17 1.4430 1.100 -1.090220 0.621340 1.378968 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.39D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001345 -0.001774 -0.001193 Rot= 0.999999 0.000771 0.000846 -0.000057 Ang= 0.13 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5854827. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1379. Iteration 1 A*A^-1 deviation from orthogonality is 4.59D-15 for 1396 1228. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1379. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1378 885. Error on total polarization charges = 0.01165 SCF Done: E(RM062X) = -346.965677032 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11606920D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 9.18D-02 6.66D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 4.99D-03 8.98D-03. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 1.59D-04 1.76D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 1.56D-06 1.90D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 1.03D-08 1.24D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 5.46D-11 7.19D-07. 37 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 2.48D-13 4.76D-08. 2 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 9.88D-16 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 327 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64770 -19.64297 -10.64473 -10.60365 -10.54401 Alpha occ. eigenvalues -- -10.53287 -10.51655 -1.19317 -1.17817 -0.87912 Alpha occ. eigenvalues -- -0.85556 -0.78854 -0.67650 -0.67376 -0.57982 Alpha occ. eigenvalues -- -0.56392 -0.54567 -0.52813 -0.52283 -0.50933 Alpha occ. eigenvalues -- -0.46962 -0.46340 -0.44988 -0.44360 -0.43318 Alpha occ. eigenvalues -- -0.42181 -0.34934 -0.29224 Alpha virt. eigenvalues -- 0.00167 0.01435 0.03033 0.03519 0.03729 Alpha virt. eigenvalues -- 0.05810 0.06064 0.06115 0.07558 0.07823 Alpha virt. eigenvalues -- 0.08424 0.09298 0.10386 0.10940 0.11774 Alpha virt. eigenvalues -- 0.12642 0.13565 0.14432 0.14861 0.15627 Alpha virt. eigenvalues -- 0.16263 0.16612 0.17689 0.18456 0.18896 Alpha virt. eigenvalues -- 0.19694 0.20592 0.21373 0.22151 0.22886 Alpha virt. eigenvalues -- 0.24290 0.24554 0.25002 0.25626 0.26293 Alpha virt. eigenvalues -- 0.26721 0.26887 0.27556 0.28004 0.28100 Alpha virt. eigenvalues -- 0.29227 0.29426 0.29839 0.30025 0.30823 Alpha virt. eigenvalues -- 0.31067 0.31360 0.31759 0.31938 0.33270 Alpha virt. eigenvalues -- 0.33799 0.34225 0.34894 0.35285 0.35924 Alpha virt. eigenvalues -- 0.36372 0.36612 0.37913 0.38249 0.38386 Alpha virt. eigenvalues -- 0.39440 0.40460 0.40866 0.41000 0.41497 Alpha virt. eigenvalues -- 0.42483 0.43081 0.43570 0.44404 0.44909 Alpha virt. eigenvalues -- 0.45425 0.46275 0.46522 0.46889 0.47236 Alpha virt. eigenvalues -- 0.48662 0.49109 0.50157 0.50338 0.51202 Alpha virt. eigenvalues -- 0.51570 0.51980 0.53711 0.54356 0.54780 Alpha virt. eigenvalues -- 0.55979 0.56749 0.57799 0.58340 0.58841 Alpha virt. eigenvalues -- 0.61094 0.61895 0.62755 0.63325 0.64059 Alpha virt. eigenvalues -- 0.65296 0.66246 0.67121 0.67681 0.68538 Alpha virt. eigenvalues -- 0.68850 0.69914 0.70696 0.71528 0.72423 Alpha virt. eigenvalues -- 0.73193 0.73908 0.74844 0.74892 0.75391 Alpha virt. eigenvalues -- 0.75850 0.76143 0.77330 0.78812 0.79398 Alpha virt. eigenvalues -- 0.79887 0.80662 0.81375 0.82002 0.84243 Alpha virt. eigenvalues -- 0.85100 0.86097 0.87220 0.88166 0.90336 Alpha virt. eigenvalues -- 0.91892 0.93504 0.95034 0.97278 0.98451 Alpha virt. eigenvalues -- 0.99854 1.00484 1.02340 1.03481 1.05684 Alpha virt. eigenvalues -- 1.05941 1.06575 1.08584 1.09104 1.10816 Alpha virt. eigenvalues -- 1.11191 1.12058 1.13340 1.16170 1.17826 Alpha virt. eigenvalues -- 1.19309 1.20144 1.21171 1.22683 1.24006 Alpha virt. eigenvalues -- 1.25008 1.26160 1.27747 1.28027 1.28701 Alpha virt. eigenvalues -- 1.30031 1.31040 1.32945 1.34236 1.34958 Alpha virt. eigenvalues -- 1.36644 1.38522 1.39594 1.40545 1.41122 Alpha virt. eigenvalues -- 1.41993 1.46049 1.46325 1.49037 1.50925 Alpha virt. eigenvalues -- 1.53918 1.56220 1.58511 1.59393 1.60414 Alpha virt. eigenvalues -- 1.61133 1.62085 1.63441 1.64557 1.65430 Alpha virt. eigenvalues -- 1.66035 1.66456 1.67199 1.69604 1.70325 Alpha virt. eigenvalues -- 1.72766 1.77425 1.82795 1.85717 1.86663 Alpha virt. eigenvalues -- 1.87836 1.88609 1.90575 1.91318 1.95712 Alpha virt. eigenvalues -- 1.98782 2.01315 2.04698 2.07340 2.09055 Alpha virt. eigenvalues -- 2.09551 2.12612 2.14954 2.17097 2.19873 Alpha virt. eigenvalues -- 2.22041 2.23169 2.27607 2.28294 2.30798 Alpha virt. eigenvalues -- 2.35882 2.40317 2.43398 2.48209 2.50332 Alpha virt. eigenvalues -- 2.54470 2.58400 2.61762 2.65588 2.72107 Alpha virt. eigenvalues -- 2.72997 2.75642 2.77710 2.78790 2.80058 Alpha virt. eigenvalues -- 2.81425 2.82028 2.85033 2.85053 2.86895 Alpha virt. eigenvalues -- 2.88404 2.88828 2.89823 2.91225 2.93463 Alpha virt. eigenvalues -- 2.96059 2.96976 2.97967 2.99431 3.00586 Alpha virt. eigenvalues -- 3.02187 3.03171 3.04183 3.05463 3.06454 Alpha virt. eigenvalues -- 3.06806 3.09136 3.10681 3.12065 3.13977 Alpha virt. eigenvalues -- 3.14935 3.17886 3.20670 3.22133 3.22630 Alpha virt. eigenvalues -- 3.24689 3.25787 3.26992 3.28120 3.28853 Alpha virt. eigenvalues -- 3.32235 3.33480 3.34388 3.35784 3.36436 Alpha virt. eigenvalues -- 3.37782 3.38695 3.43188 3.44249 3.46402 Alpha virt. eigenvalues -- 3.47621 3.48307 3.48700 3.50502 3.52052 Alpha virt. eigenvalues -- 3.52995 3.53278 3.54448 3.55637 3.56662 Alpha virt. eigenvalues -- 3.57615 3.59512 3.61577 3.64079 3.66561 Alpha virt. eigenvalues -- 3.67781 3.68488 3.70288 3.72858 3.73679 Alpha virt. eigenvalues -- 3.76152 3.77457 3.79096 3.85299 3.88114 Alpha virt. eigenvalues -- 3.89931 3.90341 3.91313 3.92757 3.95867 Alpha virt. eigenvalues -- 3.97029 3.99002 3.99990 4.01307 4.02043 Alpha virt. eigenvalues -- 4.03553 4.07623 4.07784 4.09052 4.10928 Alpha virt. eigenvalues -- 4.11518 4.11847 4.13097 4.13700 4.15359 Alpha virt. eigenvalues -- 4.16816 4.18651 4.20327 4.21625 4.23191 Alpha virt. eigenvalues -- 4.25015 4.27532 4.29450 4.31859 4.34926 Alpha virt. eigenvalues -- 4.35488 4.37055 4.40382 4.41289 4.43816 Alpha virt. eigenvalues -- 4.46909 4.52243 4.53464 4.58966 4.61949 Alpha virt. eigenvalues -- 4.63755 4.65530 4.66886 4.70158 4.70428 Alpha virt. eigenvalues -- 4.71172 4.75491 4.76732 4.81428 4.84307 Alpha virt. eigenvalues -- 4.89393 4.91991 4.95548 4.98748 5.00151 Alpha virt. eigenvalues -- 5.03796 5.08088 5.09160 5.09970 5.13071 Alpha virt. eigenvalues -- 5.16608 5.19831 5.22819 5.23598 5.25472 Alpha virt. eigenvalues -- 5.27770 5.30191 5.32224 5.34164 5.34865 Alpha virt. eigenvalues -- 5.38080 5.38933 5.40143 5.45249 5.45296 Alpha virt. eigenvalues -- 5.49866 5.52980 5.57415 5.59258 5.61874 Alpha virt. eigenvalues -- 5.64011 5.67503 5.68834 5.71826 5.72104 Alpha virt. eigenvalues -- 5.84969 5.91914 6.14399 6.22048 6.25687 Alpha virt. eigenvalues -- 6.40484 6.44778 6.61911 6.67910 6.68338 Alpha virt. eigenvalues -- 6.75845 6.82896 6.86310 6.87561 6.93390 Alpha virt. eigenvalues -- 7.09511 7.21883 7.24200 7.47848 7.63925 Alpha virt. eigenvalues -- 23.19367 23.64758 23.72683 23.81994 23.91170 Alpha virt. eigenvalues -- 44.43915 44.56530 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.717569 -0.140905 0.006261 -0.007980 -0.004424 -0.006375 2 C -0.140905 6.007802 -0.455871 -0.059064 -0.050412 0.015104 3 C 0.006261 -0.455871 6.426525 0.368033 0.493780 0.031936 4 H -0.007980 -0.059064 0.368033 0.430668 -0.013569 -0.001009 5 H -0.004424 -0.050412 0.493780 -0.013569 0.485076 -0.001939 6 C -0.006375 0.015104 0.031936 -0.001009 -0.001939 5.223348 7 O 0.003121 0.017811 -0.005785 0.012078 -0.000194 0.065156 8 H 0.078510 0.083289 -0.117195 -0.004849 0.001967 0.002650 9 C -0.002807 0.000944 -0.002216 -0.008549 -0.000412 -0.062903 10 H 0.000255 -0.001321 0.001700 0.000984 -0.000048 -0.029307 11 H -0.000827 0.008237 -0.023566 -0.004445 -0.000310 -0.055249 12 H 0.000169 -0.001434 0.002762 -0.000181 0.000174 -0.012958 13 C -0.022561 0.010432 -0.120324 0.006610 -0.011000 -0.001367 14 H 0.011623 -0.070773 0.038343 -0.000176 -0.001202 -0.000336 15 H 0.004834 -0.013744 -0.047295 0.000499 -0.011565 -0.000729 16 H -0.011088 -0.051791 -0.019050 0.000723 -0.000964 0.000921 17 H 0.010999 0.003735 -0.028179 0.001704 0.000002 0.342436 7 8 9 10 11 12 1 O 0.003121 0.078510 -0.002807 0.000255 -0.000827 0.000169 2 C 0.017811 0.083289 0.000944 -0.001321 0.008237 -0.001434 3 C -0.005785 -0.117195 -0.002216 0.001700 -0.023566 0.002762 4 H 0.012078 -0.004849 -0.008549 0.000984 -0.004445 -0.000181 5 H -0.000194 0.001967 -0.000412 -0.000048 -0.000310 0.000174 6 C 0.065156 0.002650 -0.062903 -0.029307 -0.055249 -0.012958 7 O 8.647116 -0.047066 -0.017865 -0.015333 0.005755 -0.007725 8 H -0.047066 0.614147 0.007976 0.000013 0.001158 -0.000395 9 C -0.017865 0.007976 5.981545 0.412147 0.396641 0.341582 10 H -0.015333 0.000013 0.412147 0.347869 0.002304 0.026713 11 H 0.005755 0.001158 0.396641 0.002304 0.433066 0.011586 12 H -0.007725 -0.000395 0.341582 0.026713 0.011586 0.304421 13 C 0.001024 -0.019794 -0.001551 -0.000026 0.000065 -0.000032 14 H 0.000589 -0.008838 -0.000077 0.000016 -0.000145 0.000003 15 H -0.000308 -0.002423 -0.000146 -0.000008 0.000009 -0.000002 16 H -0.000044 0.006511 0.000080 -0.000002 0.000005 -0.000004 17 H -0.029212 0.002816 -0.097199 -0.003540 -0.001722 0.003705 13 14 15 16 17 1 O -0.022561 0.011623 0.004834 -0.011088 0.010999 2 C 0.010432 -0.070773 -0.013744 -0.051791 0.003735 3 C -0.120324 0.038343 -0.047295 -0.019050 -0.028179 4 H 0.006610 -0.000176 0.000499 0.000723 0.001704 5 H -0.011000 -0.001202 -0.011565 -0.000964 0.000002 6 C -0.001367 -0.000336 -0.000729 0.000921 0.342436 7 O 0.001024 0.000589 -0.000308 -0.000044 -0.029212 8 H -0.019794 -0.008838 -0.002423 0.006511 0.002816 9 C -0.001551 -0.000077 -0.000146 0.000080 -0.097199 10 H -0.000026 0.000016 -0.000008 -0.000002 -0.003540 11 H 0.000065 -0.000145 0.000009 0.000005 -0.001722 12 H -0.000032 0.000003 -0.000002 -0.000004 0.003705 13 C 5.983854 0.405215 0.415862 0.426668 0.003779 14 H 0.405215 0.376123 0.006712 0.009335 -0.001190 15 H 0.415862 0.006712 0.363069 0.017611 0.000455 16 H 0.426668 0.009335 0.017611 0.355195 -0.000146 17 H 0.003779 -0.001190 0.000455 -0.000146 0.520455 Mulliken charges: 1 1 O -0.636374 2 C 0.697960 3 C -0.549859 4 H 0.278522 5 H 0.115040 6 C 0.490622 7 O -0.629117 8 H 0.401524 9 C -0.947191 10 H 0.257582 11 H 0.227437 12 H 0.331615 13 C -1.076851 14 H 0.234779 15 H 0.267170 16 H 0.266039 17 H 0.271102 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.234850 2 C 0.697960 3 C -0.156298 6 C 0.761724 7 O -0.629117 9 C -0.130557 13 C -0.308863 APT charges: 1 1 O -0.741928 2 C 0.697765 3 C -0.797650 4 H 0.317231 5 H 0.435400 6 C 0.529795 7 O -0.542456 8 H 0.619114 9 C -1.834220 10 H 0.538193 11 H 0.151767 12 H 0.824400 13 C -2.039439 14 H 0.350163 15 H 0.464190 16 H 0.700251 17 H 0.327425 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.122814 2 C 0.697765 3 C -0.045019 6 C 0.857220 7 O -0.542456 9 C -0.319859 13 C -0.524836 Electronic spatial extent (au): = 1109.5615 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9146 Y= -3.2798 Z= 1.5485 Tot= 4.1013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2862 YY= -49.3377 ZZ= -43.6651 XY= 0.3557 XZ= -1.3550 YZ= 0.5896 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8101 YY= -5.2414 ZZ= 0.4313 XY= 0.3557 XZ= -1.3550 YZ= 0.5896 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.4505 YYY= -53.8928 ZZZ= 13.1843 XYY= 3.0839 XXY= -26.0037 XXZ= 11.5030 XZZ= -6.7182 YZZ= -12.4167 YYZ= 1.8232 XYZ= -3.5253 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -934.3496 YYYY= -312.7436 ZZZZ= -151.3853 XXXY= 48.4391 XXXZ= -4.0401 YYYX= 50.6736 YYYZ= -4.0217 ZZZX= 12.8761 ZZZY= -5.9555 XXYY= -241.5270 XXZZ= -189.7522 YYZZ= -75.8977 XXYZ= 1.0943 YYXZ= -4.6969 ZZXY= 15.7416 N-N= 2.995699555606D+02 E-N=-1.409587518791D+03 KE= 3.453068521606D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.955 6.529 88.849 7.610 1.464 81.998 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000092150 -0.000128474 0.000131707 2 6 0.000005745 -0.000012806 0.000020238 3 6 0.000138742 -0.000007723 -0.000009330 4 1 0.000080359 -0.000026591 -0.000014814 5 1 0.000187156 0.000078982 -0.000120864 6 6 -0.000057742 0.000066900 -0.000200946 7 8 -0.000045298 -0.000196310 -0.000183356 8 1 -0.000036319 -0.000061767 0.000106675 9 6 -0.000163615 0.000110058 0.000098302 10 1 -0.000229527 0.000012882 0.000214787 11 1 -0.000158127 0.000036998 0.000023542 12 1 0.000094207 0.000095509 0.000103586 13 6 0.000088047 -0.000026623 0.000034728 14 1 0.000036706 -0.000131407 -0.000018354 15 1 0.000136084 0.000073438 -0.000076753 16 1 -0.000010268 0.000060662 0.000095109 17 1 0.000026000 0.000056271 -0.000204258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229527 RMS 0.000107056 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 40 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 4.99601 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.332901 1.448417 -0.020363 2 6 0 1.450425 0.116717 -0.271309 3 6 0 0.652205 -0.563880 -1.094015 4 1 0 -0.140629 -0.081292 -1.648874 5 1 0 0.805034 -1.622843 -1.233574 6 6 0 -1.693982 0.776300 0.456975 7 8 0 -1.504489 1.750459 -0.234622 8 1 0 0.486787 1.782855 -0.353753 9 6 0 -2.705081 -0.276838 0.161098 10 1 0 -3.205857 -0.081138 -0.783011 11 1 0 -2.198339 -1.243396 0.133361 12 1 0 -3.429754 -0.320045 0.976393 13 6 0 2.590106 -0.475168 0.489322 14 1 0 2.454585 -0.302462 1.557702 15 1 0 2.670232 -1.542500 0.303436 16 1 0 3.522260 0.009588 0.195632 17 1 0 -1.086406 0.625228 1.365603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360224 0.000000 3 C 2.380213 1.333122 0.000000 4 H 2.676443 2.113846 1.081363 0.000000 5 H 3.344124 2.090109 1.078998 1.855567 0.000000 6 C 3.137134 3.294350 3.115485 2.753720 3.854728 7 O 2.861453 3.376681 3.278117 2.686175 4.208440 8 H 0.968971 1.926502 2.466276 2.355002 3.531876 9 C 4.394853 4.196438 3.595702 3.144941 4.009707 10 H 4.849896 4.688491 3.900565 3.185176 4.320545 11 H 4.442875 3.914990 3.177073 2.959901 3.321557 12 H 5.177244 5.056052 4.583496 4.215136 4.951229 13 C 2.353832 1.492568 2.504054 3.490549 2.733498 14 H 2.610372 2.128222 3.216910 4.131123 3.500806 15 H 3.292247 2.138051 2.642536 3.721234 2.418226 16 H 2.628722 2.126502 3.198323 4.102099 3.477180 17 H 2.907161 3.061629 3.238282 3.237397 3.922639 6 7 8 9 10 6 C 0.000000 7 O 1.209628 0.000000 8 H 2.534993 1.995100 0.000000 9 C 1.489619 2.389131 3.833462 0.000000 10 H 2.135072 2.559322 4.158648 1.086469 0.000000 11 H 2.106721 3.095158 4.074970 1.091692 1.790439 12 H 2.117704 3.075742 4.640126 1.091661 1.789611 13 C 4.463253 4.716272 3.198968 5.309056 5.947040 14 H 4.425600 4.806368 3.445931 5.345401 6.129317 15 H 4.944368 5.344285 4.032036 5.524143 6.151778 16 H 5.278762 5.337036 3.558145 6.234021 6.799525 17 H 1.103439 2.000414 2.602157 2.210128 3.099608 11 12 13 14 15 11 H 0.000000 12 H 1.754897 0.000000 13 C 4.862724 6.041524 0.000000 14 H 4.956188 5.913008 1.090701 0.000000 15 H 4.880715 6.257563 1.086357 1.776902 0.000000 16 H 5.856543 7.003481 1.090942 1.758562 1.773852 17 H 2.499314 2.556620 3.936430 3.665532 4.465375 16 17 16 H 0.000000 17 H 4.794544 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3569330 1.2978420 1.1420220 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 299.4985958008 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.332901 1.448417 -0.020363 2 C 2 1.9255 1.100 1.450425 0.116717 -0.271309 3 C 3 1.9255 1.100 0.652205 -0.563880 -1.094015 4 H 4 1.4430 1.100 -0.140629 -0.081292 -1.648874 5 H 5 1.4430 1.100 0.805034 -1.622843 -1.233574 6 C 6 1.9255 1.100 -1.693982 0.776300 0.456975 7 O 7 1.7500 1.100 -1.504489 1.750459 -0.234622 8 H 8 1.4430 1.100 0.486787 1.782855 -0.353753 9 C 9 1.9255 1.100 -2.705081 -0.276838 0.161098 10 H 10 1.4430 1.100 -3.205857 -0.081138 -0.783011 11 H 11 1.4430 1.100 -2.198339 -1.243396 0.133361 12 H 12 1.4430 1.100 -3.429754 -0.320045 0.976393 13 C 13 1.9255 1.100 2.590106 -0.475168 0.489322 14 H 14 1.4430 1.100 2.454585 -0.302462 1.557702 15 H 15 1.4430 1.100 2.670232 -1.542500 0.303436 16 H 16 1.4430 1.100 3.522260 0.009588 0.195632 17 H 17 1.4430 1.100 -1.086406 0.625228 1.365603 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.40D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001080 -0.001931 -0.001237 Rot= 0.999999 0.000795 0.000790 -0.000062 Ang= 0.13 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5863212. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1382. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1391 1030. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1382. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1364 1198. Error on total polarization charges = 0.01167 SCF Done: E(RM062X) = -346.965745984 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11630249D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64762 -19.64320 -10.64481 -10.60359 -10.54409 Alpha occ. eigenvalues -- -10.53282 -10.51644 -1.19340 -1.17811 -0.87907 Alpha occ. eigenvalues -- -0.85575 -0.78847 -0.67650 -0.67390 -0.58002 Alpha occ. eigenvalues -- -0.56386 -0.54563 -0.52830 -0.52278 -0.50939 Alpha occ. eigenvalues -- -0.46974 -0.46335 -0.44983 -0.44359 -0.43325 Alpha occ. eigenvalues -- -0.42182 -0.34954 -0.29216 Alpha virt. eigenvalues -- 0.00159 0.01433 0.03033 0.03527 0.03732 Alpha virt. eigenvalues -- 0.05806 0.06051 0.06137 0.07555 0.07827 Alpha virt. eigenvalues -- 0.08435 0.09289 0.10383 0.10972 0.11762 Alpha virt. eigenvalues -- 0.12673 0.13573 0.14444 0.14871 0.15632 Alpha virt. eigenvalues -- 0.16247 0.16600 0.17671 0.18406 0.18893 Alpha virt. eigenvalues -- 0.19732 0.20632 0.21381 0.22138 0.22924 Alpha virt. eigenvalues -- 0.24280 0.24533 0.24996 0.25604 0.26294 Alpha virt. eigenvalues -- 0.26700 0.26897 0.27553 0.27980 0.28076 Alpha virt. eigenvalues -- 0.29256 0.29398 0.29826 0.30041 0.30824 Alpha virt. eigenvalues -- 0.31085 0.31349 0.31730 0.31946 0.33287 Alpha virt. eigenvalues -- 0.33775 0.34234 0.34848 0.35249 0.35919 Alpha virt. eigenvalues -- 0.36343 0.36571 0.37866 0.38225 0.38334 Alpha virt. eigenvalues -- 0.39478 0.40450 0.40894 0.41022 0.41503 Alpha virt. eigenvalues -- 0.42524 0.43061 0.43592 0.44366 0.44944 Alpha virt. eigenvalues -- 0.45369 0.46285 0.46476 0.46918 0.47201 Alpha virt. eigenvalues -- 0.48710 0.49072 0.50121 0.50342 0.51275 Alpha virt. eigenvalues -- 0.51516 0.51988 0.53694 0.54355 0.54716 Alpha virt. eigenvalues -- 0.55968 0.56720 0.57911 0.58375 0.58783 Alpha virt. eigenvalues -- 0.61157 0.61923 0.62798 0.63321 0.64077 Alpha virt. eigenvalues -- 0.65345 0.66228 0.66994 0.67708 0.68512 Alpha virt. eigenvalues -- 0.68835 0.69878 0.70664 0.71513 0.72425 Alpha virt. eigenvalues -- 0.73161 0.73962 0.74828 0.74991 0.75437 Alpha virt. eigenvalues -- 0.75814 0.76255 0.77262 0.78769 0.79362 Alpha virt. eigenvalues -- 0.79950 0.80661 0.81414 0.82017 0.84192 Alpha virt. eigenvalues -- 0.85070 0.86225 0.87303 0.88095 0.90205 Alpha virt. eigenvalues -- 0.91818 0.93489 0.95089 0.97287 0.98465 Alpha virt. eigenvalues -- 0.99880 1.00545 1.02337 1.03495 1.05626 Alpha virt. eigenvalues -- 1.05865 1.06550 1.08602 1.09148 1.10633 Alpha virt. eigenvalues -- 1.11164 1.12022 1.13258 1.16133 1.17755 Alpha virt. eigenvalues -- 1.19350 1.20156 1.21132 1.22641 1.24017 Alpha virt. eigenvalues -- 1.24972 1.26120 1.27679 1.27961 1.28777 Alpha virt. eigenvalues -- 1.30077 1.31109 1.32828 1.34270 1.34834 Alpha virt. eigenvalues -- 1.36513 1.38441 1.39533 1.40384 1.41200 Alpha virt. eigenvalues -- 1.42047 1.46032 1.46390 1.49053 1.51050 Alpha virt. eigenvalues -- 1.54001 1.56242 1.58388 1.59254 1.60576 Alpha virt. eigenvalues -- 1.61152 1.62033 1.63524 1.64519 1.65429 Alpha virt. eigenvalues -- 1.66004 1.66413 1.67151 1.69567 1.70277 Alpha virt. eigenvalues -- 1.72736 1.77312 1.82805 1.85556 1.86700 Alpha virt. eigenvalues -- 1.87873 1.88513 1.90554 1.91230 1.95680 Alpha virt. eigenvalues -- 1.98897 2.01290 2.04606 2.07378 2.08993 Alpha virt. eigenvalues -- 2.09529 2.12700 2.14934 2.17134 2.19797 Alpha virt. eigenvalues -- 2.22182 2.23071 2.27529 2.28242 2.30825 Alpha virt. eigenvalues -- 2.35913 2.40422 2.43427 2.48193 2.50349 Alpha virt. eigenvalues -- 2.54605 2.58332 2.61812 2.65685 2.71976 Alpha virt. eigenvalues -- 2.72991 2.75546 2.77743 2.78746 2.80065 Alpha virt. eigenvalues -- 2.81435 2.82044 2.84964 2.85060 2.86760 Alpha virt. eigenvalues -- 2.88364 2.88832 2.89881 2.91216 2.93518 Alpha virt. eigenvalues -- 2.96031 2.96876 2.97782 2.99359 3.00637 Alpha virt. eigenvalues -- 3.02196 3.03079 3.04323 3.05528 3.06432 Alpha virt. eigenvalues -- 3.06730 3.09185 3.10596 3.12070 3.13923 Alpha virt. eigenvalues -- 3.14879 3.17998 3.20694 3.22003 3.22656 Alpha virt. eigenvalues -- 3.24763 3.25722 3.26886 3.28187 3.28827 Alpha virt. eigenvalues -- 3.32121 3.33667 3.34196 3.35694 3.36584 Alpha virt. eigenvalues -- 3.37841 3.38610 3.43114 3.44201 3.46474 Alpha virt. eigenvalues -- 3.47604 3.48327 3.48718 3.50524 3.52082 Alpha virt. eigenvalues -- 3.53000 3.53320 3.54491 3.55663 3.56576 Alpha virt. eigenvalues -- 3.57617 3.59568 3.61553 3.63957 3.66477 Alpha virt. eigenvalues -- 3.67834 3.68424 3.70354 3.72931 3.73603 Alpha virt. eigenvalues -- 3.76125 3.77532 3.79075 3.85217 3.88151 Alpha virt. eigenvalues -- 3.90015 3.90300 3.91314 3.92726 3.95936 Alpha virt. eigenvalues -- 3.96874 3.98928 3.99935 4.01399 4.02059 Alpha virt. eigenvalues -- 4.03515 4.07638 4.07822 4.09086 4.10979 Alpha virt. eigenvalues -- 4.11488 4.11940 4.13070 4.13760 4.15416 Alpha virt. eigenvalues -- 4.16818 4.18654 4.20347 4.21481 4.23089 Alpha virt. eigenvalues -- 4.25010 4.27535 4.29305 4.31872 4.34929 Alpha virt. eigenvalues -- 4.35493 4.37123 4.40357 4.41029 4.43871 Alpha virt. eigenvalues -- 4.46951 4.52225 4.53451 4.58946 4.61994 Alpha virt. eigenvalues -- 4.63904 4.65409 4.66938 4.70214 4.70299 Alpha virt. eigenvalues -- 4.71172 4.75512 4.76705 4.81473 4.84289 Alpha virt. eigenvalues -- 4.89416 4.91938 4.95538 4.98745 5.00178 Alpha virt. eigenvalues -- 5.03848 5.08207 5.09238 5.09967 5.13125 Alpha virt. eigenvalues -- 5.16630 5.19814 5.22717 5.23606 5.25294 Alpha virt. eigenvalues -- 5.27781 5.30257 5.32281 5.34288 5.34862 Alpha virt. eigenvalues -- 5.38145 5.39014 5.40187 5.45202 5.45384 Alpha virt. eigenvalues -- 5.49955 5.52870 5.57471 5.59236 5.61812 Alpha virt. eigenvalues -- 5.64000 5.67480 5.68842 5.71820 5.72149 Alpha virt. eigenvalues -- 5.84957 5.92005 6.14273 6.22039 6.25720 Alpha virt. eigenvalues -- 6.40470 6.44618 6.61847 6.67847 6.68835 Alpha virt. eigenvalues -- 6.75880 6.82992 6.86216 6.87505 6.93447 Alpha virt. eigenvalues -- 7.09564 7.21915 7.24246 7.47967 7.64051 Alpha virt. eigenvalues -- 23.19377 23.64734 23.72689 23.81967 23.91159 Alpha virt. eigenvalues -- 44.43737 44.56658 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.717084 -0.136329 0.002140 -0.008575 -0.004438 -0.007936 2 C -0.136329 5.990304 -0.437813 -0.059169 -0.049654 0.016018 3 C 0.002140 -0.437813 6.400806 0.369617 0.492646 0.033864 4 H -0.008575 -0.059169 0.369617 0.434914 -0.014604 -0.001348 5 H -0.004438 -0.049654 0.492646 -0.014604 0.486380 -0.002015 6 C -0.007936 0.016018 0.033864 -0.001348 -0.002015 5.225284 7 O 0.003427 0.016908 -0.004353 0.012433 -0.000250 0.064605 8 H 0.078903 0.080831 -0.115506 -0.004791 0.002039 0.002496 9 C -0.002818 0.001887 -0.004371 -0.008499 -0.000407 -0.062677 10 H 0.000219 -0.001202 0.001620 0.001045 -0.000035 -0.030097 11 H -0.000754 0.007686 -0.021683 -0.004471 -0.000216 -0.053270 12 H 0.000179 -0.001417 0.002710 -0.000149 0.000167 -0.013496 13 C -0.022643 0.006428 -0.116969 0.006616 -0.010810 -0.001844 14 H 0.011476 -0.070296 0.037380 -0.000198 -0.001279 -0.000128 15 H 0.005056 -0.014348 -0.047086 0.000534 -0.011538 -0.000786 16 H -0.011424 -0.050885 -0.019069 0.000710 -0.000909 0.000882 17 H 0.012148 0.002486 -0.028534 0.001847 0.000092 0.339988 7 8 9 10 11 12 1 O 0.003427 0.078903 -0.002818 0.000219 -0.000754 0.000179 2 C 0.016908 0.080831 0.001887 -0.001202 0.007686 -0.001417 3 C -0.004353 -0.115506 -0.004371 0.001620 -0.021683 0.002710 4 H 0.012433 -0.004791 -0.008499 0.001045 -0.004471 -0.000149 5 H -0.000250 0.002039 -0.000407 -0.000035 -0.000216 0.000167 6 C 0.064605 0.002496 -0.062677 -0.030097 -0.053270 -0.013496 7 O 8.649365 -0.048443 -0.018672 -0.015189 0.005507 -0.007982 8 H -0.048443 0.615413 0.008208 0.000036 0.001118 -0.000387 9 C -0.018672 0.008208 5.982863 0.411856 0.395347 0.342855 10 H -0.015189 0.000036 0.411856 0.347828 0.002785 0.026806 11 H 0.005507 0.001118 0.395347 0.002785 0.431683 0.011152 12 H -0.007982 -0.000387 0.342855 0.026806 0.011152 0.305886 13 C 0.000968 -0.020349 -0.001551 -0.000020 0.000018 -0.000026 14 H 0.000584 -0.008622 -0.000078 0.000014 -0.000125 0.000002 15 H -0.000301 -0.002523 -0.000141 -0.000007 0.000001 -0.000001 16 H -0.000046 0.006538 0.000075 -0.000002 0.000004 -0.000004 17 H -0.029315 0.002716 -0.098172 -0.003174 -0.001722 0.003603 13 14 15 16 17 1 O -0.022643 0.011476 0.005056 -0.011424 0.012148 2 C 0.006428 -0.070296 -0.014348 -0.050885 0.002486 3 C -0.116969 0.037380 -0.047086 -0.019069 -0.028534 4 H 0.006616 -0.000198 0.000534 0.000710 0.001847 5 H -0.010810 -0.001279 -0.011538 -0.000909 0.000092 6 C -0.001844 -0.000128 -0.000786 0.000882 0.339988 7 O 0.000968 0.000584 -0.000301 -0.000046 -0.029315 8 H -0.020349 -0.008622 -0.002523 0.006538 0.002716 9 C -0.001551 -0.000078 -0.000141 0.000075 -0.098172 10 H -0.000020 0.000014 -0.000007 -0.000002 -0.003174 11 H 0.000018 -0.000125 0.000001 0.000004 -0.001722 12 H -0.000026 0.000002 -0.000001 -0.000004 0.003603 13 C 5.985350 0.405919 0.415750 0.426362 0.003989 14 H 0.405919 0.375349 0.006926 0.009387 -0.001319 15 H 0.415750 0.006926 0.362969 0.017530 0.000487 16 H 0.426362 0.009387 0.017530 0.355092 -0.000111 17 H 0.003989 -0.001319 0.000487 -0.000111 0.524928 Mulliken charges: 1 1 O -0.635716 2 C 0.698565 3 C -0.545398 4 H 0.274088 5 H 0.114833 6 C 0.490460 7 O -0.629247 8 H 0.402325 9 C -0.945704 10 H 0.257518 11 H 0.226941 12 H 0.330105 13 C -1.077190 14 H 0.235008 15 H 0.267478 16 H 0.265870 17 H 0.270063 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.233391 2 C 0.698565 3 C -0.156477 6 C 0.760524 7 O -0.629247 9 C -0.131140 13 C -0.308833 Electronic spatial extent (au): = 1111.4955 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9235 Y= -3.2603 Z= 1.5647 Tot= 4.0961 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2133 YY= -49.2915 ZZ= -43.7072 XY= 0.3322 XZ= -1.4224 YZ= 0.6465 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8574 YY= -5.2208 ZZ= 0.3634 XY= 0.3322 XZ= -1.4224 YZ= 0.6465 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.5113 YYY= -53.6011 ZZZ= 13.3399 XYY= 3.0592 XXY= -25.8847 XXZ= 11.6083 XZZ= -6.6699 YZZ= -12.4850 YYZ= 1.9599 XYZ= -3.6321 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -937.5975 YYYY= -311.3444 ZZZZ= -151.6989 XXXY= 48.9962 XXXZ= -4.5318 YYYX= 51.0169 YYYZ= -3.4270 ZZZX= 12.2389 ZZZY= -5.6429 XXYY= -241.6152 XXZZ= -190.4848 YYZZ= -75.7849 XXYZ= 1.3007 YYXZ= -5.1719 ZZXY= 15.9374 N-N= 2.994985958008D+02 E-N=-1.409444909552D+03 KE= 3.453079005007D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.880 6.477 88.719 7.603 1.481 82.162 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000069926 -0.000081968 0.000124545 2 6 0.000023034 -0.000015046 0.000026320 3 6 0.000115847 -0.000011005 -0.000028046 4 1 0.000083101 -0.000027217 -0.000022156 5 1 0.000182974 0.000041899 -0.000118081 6 6 -0.000037374 0.000037405 -0.000162655 7 8 -0.000026532 -0.000146341 -0.000186691 8 1 -0.000041447 -0.000060042 0.000089813 9 6 -0.000140757 0.000079647 0.000080701 10 1 -0.000241014 0.000029898 0.000178609 11 1 -0.000162917 0.000032077 0.000015203 12 1 0.000047194 0.000090980 0.000138994 13 6 0.000068311 -0.000012176 0.000024074 14 1 0.000021822 -0.000114519 0.000004930 15 1 0.000132602 0.000043162 -0.000072431 16 1 0.000010182 0.000074014 0.000088747 17 1 0.000034900 0.000039234 -0.000181876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241014 RMS 0.000096406 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 40 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 5.09592 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.328260 1.444751 -0.009971 2 6 0 1.453187 0.115211 -0.268778 3 6 0 0.660349 -0.564770 -1.097269 4 1 0 -0.133980 -0.083363 -1.650930 5 1 0 0.819689 -1.621953 -1.243115 6 6 0 -1.696027 0.776300 0.447582 7 8 0 -1.505229 1.744325 -0.252341 8 1 0 0.483055 1.778070 -0.347220 9 6 0 -2.715014 -0.273158 0.166365 10 1 0 -3.226712 -0.077952 -0.772011 11 1 0 -2.211346 -1.241326 0.134138 12 1 0 -3.429351 -0.312959 0.990952 13 6 0 2.594423 -0.475459 0.490524 14 1 0 2.455645 -0.310856 1.559809 15 1 0 2.680883 -1.541087 0.297544 16 1 0 3.524545 0.016450 0.202175 17 1 0 -1.082377 0.627777 1.352545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360244 0.000000 3 C 2.380440 1.333178 0.000000 4 H 2.676943 2.113971 1.081319 0.000000 5 H 3.344243 2.090070 1.079026 1.855548 0.000000 6 C 3.130893 3.296629 3.120504 2.753682 3.865088 7 O 2.859572 3.377352 3.276515 2.678958 4.209359 8 H 0.969129 1.926761 2.466355 2.354851 3.532153 9 C 4.396632 4.208810 3.615921 3.162329 4.037327 10 H 4.862829 4.710840 3.930907 3.215202 4.356517 11 H 4.445738 3.928274 3.196987 2.973684 3.350952 12 H 5.169744 5.060576 4.598883 4.229862 4.975828 13 C 2.353905 1.492599 2.503938 3.490522 2.733063 14 H 2.611007 2.128423 3.216773 4.131193 3.500244 15 H 3.292321 2.138055 2.642207 3.720882 2.417481 16 H 2.628444 2.126517 3.198436 4.102287 3.476992 17 H 2.887051 3.052949 3.234324 3.228938 3.926397 6 7 8 9 10 6 C 0.000000 7 O 1.209698 0.000000 8 H 2.526588 1.990832 0.000000 9 C 1.489557 2.389379 3.833921 0.000000 10 H 2.135452 2.560128 4.169848 1.086504 0.000000 11 H 2.105853 3.092261 4.075322 1.091820 1.790395 12 H 2.118053 3.079033 4.633576 1.091698 1.790065 13 C 4.469531 4.720851 3.199700 5.323169 5.969726 14 H 4.433434 4.816241 3.448403 5.355261 6.146610 15 H 4.954810 5.349752 4.032737 5.544417 6.179353 16 H 5.281285 5.337674 3.557500 6.246379 6.821835 17 H 1.103442 2.000286 2.581269 2.210025 3.099995 11 12 13 14 15 11 H 0.000000 12 H 1.754860 0.000000 13 C 4.879444 6.046709 0.000000 14 H 4.967807 5.912426 1.090744 0.000000 15 H 4.904127 6.270891 1.086407 1.776939 0.000000 16 H 5.872569 7.006237 1.090984 1.758650 1.773917 17 H 2.500526 2.554216 3.934344 3.666277 4.469801 16 17 16 H 0.000000 17 H 4.787567 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3700469 1.2927435 1.1397927 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 299.4085683206 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.328260 1.444751 -0.009971 2 C 2 1.9255 1.100 1.453187 0.115211 -0.268778 3 C 3 1.9255 1.100 0.660349 -0.564770 -1.097269 4 H 4 1.4430 1.100 -0.133980 -0.083363 -1.650930 5 H 5 1.4430 1.100 0.819689 -1.621953 -1.243115 6 C 6 1.9255 1.100 -1.696027 0.776300 0.447582 7 O 7 1.7500 1.100 -1.505229 1.744325 -0.252341 8 H 8 1.4430 1.100 0.483055 1.778070 -0.347220 9 C 9 1.9255 1.100 -2.715014 -0.273158 0.166365 10 H 10 1.4430 1.100 -3.226712 -0.077952 -0.772011 11 H 11 1.4430 1.100 -2.211346 -1.241326 0.134138 12 H 12 1.4430 1.100 -3.429351 -0.312959 0.990952 13 C 13 1.9255 1.100 2.594423 -0.475459 0.490524 14 H 14 1.4430 1.100 2.455645 -0.310856 1.559809 15 H 15 1.4430 1.100 2.680883 -1.541087 0.297544 16 H 16 1.4430 1.100 3.524545 0.016450 0.202175 17 H 17 1.4430 1.100 -1.082377 0.627777 1.352545 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.40D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000789 -0.001981 -0.001261 Rot= 0.999999 0.000802 0.000728 -0.000063 Ang= 0.12 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5863212. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1391. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1369 1240. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1391. Iteration 1 A^-1*A deviation from orthogonality is 1.32D-15 for 1396 1164. Error on total polarization charges = 0.01169 SCF Done: E(RM062X) = -346.965811238 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11550641D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64752 -19.64344 -10.64493 -10.60354 -10.54422 Alpha occ. eigenvalues -- -10.53280 -10.51635 -1.19358 -1.17800 -0.87899 Alpha occ. eigenvalues -- -0.85587 -0.78839 -0.67651 -0.67397 -0.58019 Alpha occ. eigenvalues -- -0.56378 -0.54555 -0.52845 -0.52270 -0.50943 Alpha occ. eigenvalues -- -0.46983 -0.46328 -0.44977 -0.44356 -0.43329 Alpha occ. eigenvalues -- -0.42182 -0.34974 -0.29208 Alpha virt. eigenvalues -- 0.00150 0.01431 0.03031 0.03535 0.03735 Alpha virt. eigenvalues -- 0.05802 0.06038 0.06159 0.07551 0.07833 Alpha virt. eigenvalues -- 0.08446 0.09280 0.10379 0.11001 0.11752 Alpha virt. eigenvalues -- 0.12704 0.13578 0.14456 0.14880 0.15637 Alpha virt. eigenvalues -- 0.16230 0.16587 0.17655 0.18360 0.18884 Alpha virt. eigenvalues -- 0.19768 0.20669 0.21388 0.22122 0.22963 Alpha virt. eigenvalues -- 0.24270 0.24511 0.24988 0.25582 0.26292 Alpha virt. eigenvalues -- 0.26676 0.26906 0.27551 0.27955 0.28052 Alpha virt. eigenvalues -- 0.29279 0.29368 0.29813 0.30058 0.30817 Alpha virt. eigenvalues -- 0.31098 0.31338 0.31704 0.31959 0.33299 Alpha virt. eigenvalues -- 0.33745 0.34242 0.34801 0.35215 0.35912 Alpha virt. eigenvalues -- 0.36316 0.36527 0.37809 0.38211 0.38284 Alpha virt. eigenvalues -- 0.39516 0.40437 0.40909 0.41050 0.41502 Alpha virt. eigenvalues -- 0.42567 0.43039 0.43612 0.44326 0.44976 Alpha virt. eigenvalues -- 0.45306 0.46291 0.46436 0.46937 0.47182 Alpha virt. eigenvalues -- 0.48748 0.49038 0.50073 0.50354 0.51348 Alpha virt. eigenvalues -- 0.51466 0.51996 0.53672 0.54353 0.54659 Alpha virt. eigenvalues -- 0.55954 0.56681 0.58010 0.58402 0.58751 Alpha virt. eigenvalues -- 0.61193 0.61967 0.62834 0.63289 0.64106 Alpha virt. eigenvalues -- 0.65382 0.66203 0.66841 0.67746 0.68481 Alpha virt. eigenvalues -- 0.68830 0.69843 0.70637 0.71499 0.72409 Alpha virt. eigenvalues -- 0.73138 0.74008 0.74807 0.75079 0.75485 Alpha virt. eigenvalues -- 0.75779 0.76360 0.77197 0.78721 0.79319 Alpha virt. eigenvalues -- 0.80006 0.80660 0.81465 0.82044 0.84134 Alpha virt. eigenvalues -- 0.85028 0.86369 0.87378 0.88036 0.90072 Alpha virt. eigenvalues -- 0.91743 0.93435 0.95145 0.97306 0.98477 Alpha virt. eigenvalues -- 0.99899 1.00596 1.02319 1.03504 1.05521 Alpha virt. eigenvalues -- 1.05826 1.06536 1.08586 1.09213 1.10404 Alpha virt. eigenvalues -- 1.11170 1.11994 1.13187 1.16110 1.17676 Alpha virt. eigenvalues -- 1.19383 1.20169 1.21094 1.22594 1.24027 Alpha virt. eigenvalues -- 1.24929 1.26086 1.27599 1.27886 1.28853 Alpha virt. eigenvalues -- 1.30103 1.31168 1.32698 1.34306 1.34687 Alpha virt. eigenvalues -- 1.36374 1.38350 1.39445 1.40245 1.41288 Alpha virt. eigenvalues -- 1.42111 1.46008 1.46449 1.49083 1.51144 Alpha virt. eigenvalues -- 1.54073 1.56249 1.58265 1.59114 1.60719 Alpha virt. eigenvalues -- 1.61158 1.61987 1.63616 1.64490 1.65421 Alpha virt. eigenvalues -- 1.65956 1.66357 1.67089 1.69522 1.70229 Alpha virt. eigenvalues -- 1.72698 1.77198 1.82812 1.85385 1.86747 Alpha virt. eigenvalues -- 1.87898 1.88423 1.90529 1.91138 1.95624 Alpha virt. eigenvalues -- 1.99021 2.01243 2.04503 2.07407 2.08925 Alpha virt. eigenvalues -- 2.09528 2.12775 2.14913 2.17172 2.19707 Alpha virt. eigenvalues -- 2.22329 2.22971 2.27462 2.28182 2.30855 Alpha virt. eigenvalues -- 2.35935 2.40499 2.43460 2.48178 2.50364 Alpha virt. eigenvalues -- 2.54722 2.58266 2.61868 2.65772 2.71838 Alpha virt. eigenvalues -- 2.72983 2.75442 2.77782 2.78701 2.80075 Alpha virt. eigenvalues -- 2.81439 2.82065 2.84882 2.85069 2.86638 Alpha virt. eigenvalues -- 2.88331 2.88830 2.89952 2.91212 2.93555 Alpha virt. eigenvalues -- 2.95998 2.96711 2.97670 2.99286 3.00686 Alpha virt. eigenvalues -- 3.02201 3.02992 3.04446 3.05594 3.06414 Alpha virt. eigenvalues -- 3.06651 3.09227 3.10500 3.12069 3.13853 Alpha virt. eigenvalues -- 3.14824 3.18081 3.20708 3.21891 3.22674 Alpha virt. eigenvalues -- 3.24824 3.25662 3.26767 3.28237 3.28789 Alpha virt. eigenvalues -- 3.31989 3.33824 3.34016 3.35600 3.36723 Alpha virt. eigenvalues -- 3.37895 3.38519 3.43026 3.44151 3.46535 Alpha virt. eigenvalues -- 3.47585 3.48341 3.48725 3.50533 3.52101 Alpha virt. eigenvalues -- 3.52952 3.53366 3.54535 3.55671 3.56466 Alpha virt. eigenvalues -- 3.57610 3.59650 3.61527 3.63829 3.66390 Alpha virt. eigenvalues -- 3.67879 3.68352 3.70399 3.72999 3.73518 Alpha virt. eigenvalues -- 3.76089 3.77584 3.79040 3.85123 3.88171 Alpha virt. eigenvalues -- 3.90073 3.90260 3.91298 3.92684 3.95970 Alpha virt. eigenvalues -- 3.96729 3.98828 3.99871 4.01454 4.02092 Alpha virt. eigenvalues -- 4.03451 4.07628 4.07855 4.09126 4.11014 Alpha virt. eigenvalues -- 4.11436 4.12035 4.13033 4.13811 4.15458 Alpha virt. eigenvalues -- 4.16811 4.18644 4.20345 4.21319 4.22938 Alpha virt. eigenvalues -- 4.25012 4.27518 4.29147 4.31861 4.34906 Alpha virt. eigenvalues -- 4.35478 4.37179 4.40295 4.40782 4.43904 Alpha virt. eigenvalues -- 4.46970 4.52189 4.53436 4.58929 4.62019 Alpha virt. eigenvalues -- 4.64036 4.65273 4.66983 4.70132 4.70267 Alpha virt. eigenvalues -- 4.71174 4.75509 4.76659 4.81500 4.84259 Alpha virt. eigenvalues -- 4.89427 4.91866 4.95521 4.98725 5.00184 Alpha virt. eigenvalues -- 5.03870 5.08306 5.09301 5.09948 5.13156 Alpha virt. eigenvalues -- 5.16614 5.19779 5.22588 5.23583 5.25109 Alpha virt. eigenvalues -- 5.27779 5.30259 5.32302 5.34427 5.34835 Alpha virt. eigenvalues -- 5.38179 5.39070 5.40204 5.45112 5.45449 Alpha virt. eigenvalues -- 5.50017 5.52750 5.57513 5.59192 5.61745 Alpha virt. eigenvalues -- 5.63975 5.67427 5.68835 5.71781 5.72169 Alpha virt. eigenvalues -- 5.84927 5.92069 6.14154 6.21999 6.25733 Alpha virt. eigenvalues -- 6.40435 6.44469 6.61751 6.67786 6.69318 Alpha virt. eigenvalues -- 6.75889 6.83060 6.86134 6.87443 6.93495 Alpha virt. eigenvalues -- 7.09609 7.21937 7.24285 7.48072 7.64152 Alpha virt. eigenvalues -- 23.19355 23.64651 23.72653 23.81854 23.91104 Alpha virt. eigenvalues -- 44.43534 44.56775 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.716643 -0.132105 -0.001775 -0.009103 -0.004466 -0.009488 2 C -0.132105 5.973682 -0.419854 -0.059520 -0.048903 0.017010 3 C -0.001775 -0.419854 6.374787 0.371611 0.491291 0.035519 4 H -0.009103 -0.059520 0.371611 0.438974 -0.015649 -0.001666 5 H -0.004466 -0.048903 0.491291 -0.015649 0.487780 -0.002099 6 C -0.009488 0.017010 0.035519 -0.001666 -0.002099 5.226475 7 O 0.003693 0.016064 -0.002924 0.012717 -0.000299 0.064340 8 H 0.079297 0.078399 -0.113739 -0.004753 0.002125 0.002338 9 C -0.002825 0.002818 -0.006483 -0.008444 -0.000391 -0.062194 10 H 0.000187 -0.001099 0.001546 0.001096 -0.000025 -0.030946 11 H -0.000686 0.007153 -0.019825 -0.004475 -0.000132 -0.051208 12 H 0.000188 -0.001396 0.002649 -0.000120 0.000158 -0.014092 13 C -0.022603 0.002458 -0.113497 0.006589 -0.010618 -0.002300 14 H 0.011307 -0.069795 0.036397 -0.000213 -0.001357 0.000068 15 H 0.005261 -0.014918 -0.046877 0.000568 -0.011524 -0.000839 16 H -0.011745 -0.049993 -0.019059 0.000698 -0.000844 0.000841 17 H 0.013309 0.001254 -0.028827 0.001977 0.000174 0.337752 7 8 9 10 11 12 1 O 0.003693 0.079297 -0.002825 0.000187 -0.000686 0.000188 2 C 0.016064 0.078399 0.002818 -0.001099 0.007153 -0.001396 3 C -0.002924 -0.113739 -0.006483 0.001546 -0.019825 0.002649 4 H 0.012717 -0.004753 -0.008444 0.001096 -0.004475 -0.000120 5 H -0.000299 0.002125 -0.000391 -0.000025 -0.000132 0.000158 6 C 0.064340 0.002338 -0.062194 -0.030946 -0.051208 -0.014092 7 O 8.651400 -0.049839 -0.019605 -0.014971 0.005253 -0.008209 8 H -0.049839 0.616619 0.008447 0.000057 0.001070 -0.000378 9 C -0.019605 0.008447 5.983056 0.411590 0.394040 0.344432 10 H -0.014971 0.000057 0.411590 0.347953 0.003235 0.026836 11 H 0.005253 0.001070 0.394040 0.003235 0.430252 0.010754 12 H -0.008209 -0.000378 0.344432 0.026836 0.010754 0.307439 13 C 0.000923 -0.020915 -0.001543 -0.000015 -0.000026 -0.000020 14 H 0.000582 -0.008411 -0.000083 0.000011 -0.000106 0.000001 15 H -0.000294 -0.002614 -0.000134 -0.000006 -0.000006 -0.000000 16 H -0.000049 0.006568 0.000070 -0.000001 0.000003 -0.000004 17 H -0.029414 0.002594 -0.098969 -0.002817 -0.001721 0.003422 13 14 15 16 17 1 O -0.022603 0.011307 0.005261 -0.011745 0.013309 2 C 0.002458 -0.069795 -0.014918 -0.049993 0.001254 3 C -0.113497 0.036397 -0.046877 -0.019059 -0.028827 4 H 0.006589 -0.000213 0.000568 0.000698 0.001977 5 H -0.010618 -0.001357 -0.011524 -0.000844 0.000174 6 C -0.002300 0.000068 -0.000839 0.000841 0.337752 7 O 0.000923 0.000582 -0.000294 -0.000049 -0.029414 8 H -0.020915 -0.008411 -0.002614 0.006568 0.002594 9 C -0.001543 -0.000083 -0.000134 0.000070 -0.098969 10 H -0.000015 0.000011 -0.000006 -0.000001 -0.002817 11 H -0.000026 -0.000106 -0.000006 0.000003 -0.001721 12 H -0.000020 0.000001 -0.000000 -0.000004 0.003422 13 C 5.986257 0.406657 0.415642 0.426022 0.004177 14 H 0.406657 0.374656 0.007135 0.009417 -0.001439 15 H 0.415642 0.007135 0.362903 0.017465 0.000516 16 H 0.426022 0.009417 0.017465 0.355015 -0.000075 17 H 0.004177 -0.001439 0.000516 -0.000075 0.529280 Mulliken charges: 1 1 O -0.635089 2 C 0.698746 3 C -0.540939 4 H 0.269712 5 H 0.114777 6 C 0.490490 7 O -0.629366 8 H 0.403132 9 C -0.943782 10 H 0.257369 11 H 0.226425 12 H 0.328340 13 C -1.077189 14 H 0.235174 15 H 0.267722 16 H 0.265671 17 H 0.268808 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.231957 2 C 0.698746 3 C -0.156450 6 C 0.759297 7 O -0.629366 9 C -0.131648 13 C -0.308623 Electronic spatial extent (au): = 1113.5597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9346 Y= -3.2418 Z= 1.5809 Tot= 4.0928 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1410 YY= -49.2474 ZZ= -43.7485 XY= 0.3068 XZ= -1.4844 YZ= 0.7002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9047 YY= -5.2018 ZZ= 0.2971 XY= 0.3068 XZ= -1.4844 YZ= 0.7002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.6100 YYY= -53.3084 ZZZ= 13.4997 XYY= 3.0198 XXY= -25.7631 XXZ= 11.7149 XZZ= -6.6320 YZZ= -12.5498 YYZ= 2.0902 XYZ= -3.7261 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -940.9867 YYYY= -309.8953 ZZZZ= -152.0951 XXXY= 49.4791 XXXZ= -4.9201 YYYX= 51.2856 YYYZ= -2.8604 ZZZX= 11.6797 ZZZY= -5.3420 XXYY= -241.7238 XXZZ= -191.2698 YYZZ= -75.6832 XXYZ= 1.4993 YYXZ= -5.5912 ZZXY= 16.1111 N-N= 2.994085683206D+02 E-N=-1.409263798158D+03 KE= 3.453069126379D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.819 6.432 88.605 7.592 1.499 82.330 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000069927 -0.000109574 0.000092380 2 6 0.000012709 -0.000009994 0.000007512 3 6 0.000131473 -0.000010659 -0.000014663 4 1 0.000085794 -0.000031135 -0.000027241 5 1 0.000173841 0.000065263 -0.000102599 6 6 -0.000048556 0.000053251 -0.000180930 7 8 -0.000033284 -0.000205518 -0.000126590 8 1 -0.000032867 -0.000057640 0.000077172 9 6 -0.000152605 0.000108672 0.000093643 10 1 -0.000209360 0.000040344 0.000216932 11 1 -0.000177564 0.000040940 0.000011811 12 1 0.000085197 0.000089482 0.000077711 13 6 0.000083088 -0.000016084 0.000033938 14 1 0.000022426 -0.000108203 -0.000019825 15 1 0.000125700 0.000076668 -0.000057720 16 1 -0.000013171 0.000059221 0.000099874 17 1 0.000017106 0.000014965 -0.000181405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216932 RMS 0.000097934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt145 Step number 1 out of a maximum of 40 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 5.19587 # OF POINTS ALONG THE PATH = 145 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.323934 1.441139 -0.000707 2 6 0 1.456263 0.113757 -0.266686 3 6 0 0.668882 -0.565826 -1.100729 4 1 0 -0.126826 -0.085778 -1.653499 5 1 0 0.834647 -1.621193 -1.252341 6 6 0 -1.698094 0.775646 0.438804 7 8 0 -1.505419 1.737631 -0.268923 8 1 0 0.479445 1.773120 -0.341489 9 6 0 -2.725409 -0.269150 0.171662 10 1 0 -3.247824 -0.073415 -0.760638 11 1 0 -2.225589 -1.239267 0.134364 12 1 0 -3.429286 -0.305633 1.005255 13 6 0 2.598836 -0.475414 0.491824 14 1 0 2.456420 -0.318757 1.561835 15 1 0 2.691791 -1.539245 0.292035 16 1 0 3.526922 0.023600 0.209163 17 1 0 -1.078693 0.628784 1.340070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360220 0.000000 3 C 2.380557 1.333203 0.000000 4 H 2.677294 2.114057 1.081273 0.000000 5 H 3.344229 2.089970 1.079011 1.855494 0.000000 6 C 3.125493 3.299360 3.126065 2.754754 3.875511 7 O 2.857461 3.377652 3.274966 2.672526 4.210074 8 H 0.969280 1.926980 2.466373 2.354663 3.532305 9 C 4.399088 4.221983 3.637060 3.180797 4.065686 10 H 4.875689 4.733652 3.962161 3.246226 4.393628 11 H 4.449937 3.943038 3.218220 2.988612 3.381400 12 H 5.162971 5.065798 4.614959 4.245416 5.000857 13 C 2.353962 1.492627 2.503822 3.490482 2.732633 14 H 2.611761 2.128584 3.216455 4.131079 3.499439 15 H 3.292327 2.138017 2.641874 3.720520 2.416774 16 H 2.628045 2.126544 3.198692 4.102602 3.477021 17 H 2.868837 3.045147 3.230884 3.221508 3.929869 6 7 8 9 10 6 C 0.000000 7 O 1.209717 0.000000 8 H 2.519025 1.986507 0.000000 9 C 1.489409 2.389489 3.834746 0.000000 10 H 2.135704 2.560790 4.180659 1.086468 0.000000 11 H 2.104949 3.089208 4.076533 1.091942 1.790309 12 H 2.118267 3.082162 4.627430 1.091628 1.790317 13 C 4.475664 4.724533 3.200333 5.337849 5.992804 14 H 4.440597 4.824580 3.450655 5.365295 6.163804 15 H 4.965013 5.354359 4.033309 5.565401 6.207722 16 H 5.283853 5.337689 3.556845 6.259293 6.844495 17 H 1.103407 2.000124 2.562214 2.209782 3.100192 11 12 13 14 15 11 H 0.000000 12 H 1.754711 0.000000 13 C 4.897584 6.052329 0.000000 14 H 4.980585 5.911978 1.090755 0.000000 15 H 4.929044 6.284749 1.086413 1.776903 0.000000 16 H 5.889976 7.009350 1.090988 1.758665 1.773920 17 H 2.501742 2.551572 3.932302 3.666612 4.473844 16 17 16 H 0.000000 17 H 4.780888 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3834041 1.2874504 1.1375040 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 299.3161566829 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.323934 1.441139 -0.000707 2 C 2 1.9255 1.100 1.456263 0.113757 -0.266686 3 C 3 1.9255 1.100 0.668882 -0.565826 -1.100729 4 H 4 1.4430 1.100 -0.126826 -0.085778 -1.653499 5 H 5 1.4430 1.100 0.834647 -1.621193 -1.252341 6 C 6 1.9255 1.100 -1.698094 0.775646 0.438804 7 O 7 1.7500 1.100 -1.505419 1.737631 -0.268923 8 H 8 1.4430 1.100 0.479445 1.773120 -0.341489 9 C 9 1.9255 1.100 -2.725409 -0.269150 0.171662 10 H 10 1.4430 1.100 -3.247824 -0.073415 -0.760638 11 H 11 1.4430 1.100 -2.225589 -1.239267 0.134364 12 H 12 1.4430 1.100 -3.429286 -0.305633 1.005255 13 C 13 1.9255 1.100 2.598836 -0.475414 0.491824 14 H 14 1.4430 1.100 2.456420 -0.318757 1.561835 15 H 15 1.4430 1.100 2.691791 -1.539245 0.292035 16 H 16 1.4430 1.100 3.526922 0.023600 0.209163 17 H 17 1.4430 1.100 -1.078693 0.628784 1.340070 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.41D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000509 -0.002117 -0.001258 Rot= 0.999999 0.000792 0.000666 -0.000073 Ang= 0.12 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5871603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1374. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1398 1226. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1374. Iteration 1 A^-1*A deviation from orthogonality is 4.74D-15 for 1382 890. Error on total polarization charges = 0.01171 SCF Done: E(RM062X) = -346.965872981 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11460183D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64741 -19.64367 -10.64502 -10.60347 -10.54431 Alpha occ. eigenvalues -- -10.53276 -10.51624 -1.19379 -1.17790 -0.87891 Alpha occ. eigenvalues -- -0.85602 -0.78830 -0.67655 -0.67401 -0.58037 Alpha occ. eigenvalues -- -0.56370 -0.54546 -0.52861 -0.52265 -0.50947 Alpha occ. eigenvalues -- -0.46993 -0.46321 -0.44973 -0.44352 -0.43333 Alpha occ. eigenvalues -- -0.42179 -0.34993 -0.29199 Alpha virt. eigenvalues -- 0.00142 0.01429 0.03030 0.03543 0.03738 Alpha virt. eigenvalues -- 0.05800 0.06025 0.06180 0.07548 0.07839 Alpha virt. eigenvalues -- 0.08459 0.09271 0.10375 0.11029 0.11745 Alpha virt. eigenvalues -- 0.12736 0.13582 0.14466 0.14891 0.15644 Alpha virt. eigenvalues -- 0.16213 0.16574 0.17643 0.18319 0.18870 Alpha virt. eigenvalues -- 0.19806 0.20703 0.21398 0.22106 0.23003 Alpha virt. eigenvalues -- 0.24261 0.24490 0.24978 0.25562 0.26287 Alpha virt. eigenvalues -- 0.26651 0.26915 0.27551 0.27933 0.28028 Alpha virt. eigenvalues -- 0.29296 0.29337 0.29804 0.30075 0.30805 Alpha virt. eigenvalues -- 0.31107 0.31329 0.31684 0.31977 0.33310 Alpha virt. eigenvalues -- 0.33715 0.34251 0.34757 0.35186 0.35903 Alpha virt. eigenvalues -- 0.36293 0.36483 0.37747 0.38201 0.38245 Alpha virt. eigenvalues -- 0.39555 0.40424 0.40916 0.41078 0.41496 Alpha virt. eigenvalues -- 0.42611 0.43017 0.43632 0.44285 0.45007 Alpha virt. eigenvalues -- 0.45240 0.46277 0.46418 0.46938 0.47185 Alpha virt. eigenvalues -- 0.48774 0.49009 0.50024 0.50365 0.51377 Alpha virt. eigenvalues -- 0.51465 0.52005 0.53648 0.54353 0.54613 Alpha virt. eigenvalues -- 0.55938 0.56636 0.58087 0.58423 0.58752 Alpha virt. eigenvalues -- 0.61198 0.62032 0.62864 0.63237 0.64142 Alpha virt. eigenvalues -- 0.65410 0.66173 0.66670 0.67791 0.68446 Alpha virt. eigenvalues -- 0.68836 0.69809 0.70615 0.71490 0.72378 Alpha virt. eigenvalues -- 0.73127 0.74049 0.74789 0.75154 0.75536 Alpha virt. eigenvalues -- 0.75748 0.76451 0.77147 0.78675 0.79277 Alpha virt. eigenvalues -- 0.80060 0.80665 0.81527 0.82087 0.84073 Alpha virt. eigenvalues -- 0.84978 0.86520 0.87440 0.87995 0.89936 Alpha virt. eigenvalues -- 0.91672 0.93348 0.95198 0.97338 0.98488 Alpha virt. eigenvalues -- 0.99915 1.00635 1.02289 1.03497 1.05397 Alpha virt. eigenvalues -- 1.05816 1.06539 1.08558 1.09290 1.10166 Alpha virt. eigenvalues -- 1.11192 1.11976 1.13131 1.16099 1.17594 Alpha virt. eigenvalues -- 1.19417 1.20186 1.21064 1.22548 1.24043 Alpha virt. eigenvalues -- 1.24886 1.26065 1.27511 1.27812 1.28932 Alpha virt. eigenvalues -- 1.30121 1.31218 1.32566 1.34344 1.34527 Alpha virt. eigenvalues -- 1.36235 1.38260 1.39338 1.40142 1.41388 Alpha virt. eigenvalues -- 1.42184 1.45986 1.46502 1.49132 1.51213 Alpha virt. eigenvalues -- 1.54136 1.56247 1.58149 1.58978 1.60830 Alpha virt. eigenvalues -- 1.61162 1.61953 1.63720 1.64477 1.65417 Alpha virt. eigenvalues -- 1.65902 1.66304 1.67034 1.69476 1.70187 Alpha virt. eigenvalues -- 1.72661 1.77091 1.82827 1.85210 1.86801 Alpha virt. eigenvalues -- 1.87902 1.88356 1.90501 1.91046 1.95553 Alpha virt. eigenvalues -- 1.99149 2.01179 2.04395 2.07433 2.08854 Alpha virt. eigenvalues -- 2.09552 2.12841 2.14890 2.17222 2.19610 Alpha virt. eigenvalues -- 2.22464 2.22886 2.27406 2.28119 2.30890 Alpha virt. eigenvalues -- 2.35953 2.40564 2.43504 2.48164 2.50382 Alpha virt. eigenvalues -- 2.54827 2.58212 2.61937 2.65858 2.71690 Alpha virt. eigenvalues -- 2.72979 2.75335 2.77823 2.78656 2.80082 Alpha virt. eigenvalues -- 2.81440 2.82089 2.84809 2.85065 2.86537 Alpha virt. eigenvalues -- 2.88311 2.88827 2.90030 2.91221 2.93583 Alpha virt. eigenvalues -- 2.95966 2.96518 2.97612 2.99222 3.00735 Alpha virt. eigenvalues -- 3.02208 3.02914 3.04552 3.05665 3.06403 Alpha virt. eigenvalues -- 3.06578 3.09266 3.10405 3.12068 3.13779 Alpha virt. eigenvalues -- 3.14782 3.18135 3.20718 3.21810 3.22698 Alpha virt. eigenvalues -- 3.24877 3.25614 3.26649 3.28275 3.28755 Alpha virt. eigenvalues -- 3.31856 3.33771 3.34058 3.35512 3.36841 Alpha virt. eigenvalues -- 3.37935 3.38458 3.42936 3.44104 3.46594 Alpha virt. eigenvalues -- 3.47581 3.48357 3.48724 3.50539 3.52126 Alpha virt. eigenvalues -- 3.52881 3.53417 3.54587 3.55671 3.56346 Alpha virt. eigenvalues -- 3.57602 3.59770 3.61508 3.63708 3.66309 Alpha virt. eigenvalues -- 3.67921 3.68292 3.70434 3.73071 3.73440 Alpha virt. eigenvalues -- 3.76058 3.77620 3.79009 3.85056 3.88191 Alpha virt. eigenvalues -- 3.90111 3.90247 3.91298 3.92650 3.95968 Alpha virt. eigenvalues -- 3.96621 3.98724 3.99811 4.01472 4.02166 Alpha virt. eigenvalues -- 4.03387 4.07606 4.07894 4.09177 4.11046 Alpha virt. eigenvalues -- 4.11385 4.12143 4.13002 4.13871 4.15493 Alpha virt. eigenvalues -- 4.16818 4.18644 4.20347 4.21166 4.22766 Alpha virt. eigenvalues -- 4.25037 4.27501 4.28994 4.31843 4.34886 Alpha virt. eigenvalues -- 4.35465 4.37241 4.40213 4.40599 4.43940 Alpha virt. eigenvalues -- 4.46988 4.52158 4.53438 4.58926 4.62042 Alpha virt. eigenvalues -- 4.64168 4.65154 4.67036 4.69991 4.70302 Alpha virt. eigenvalues -- 4.71193 4.75509 4.76619 4.81527 4.84233 Alpha virt. eigenvalues -- 4.89446 4.91805 4.95515 4.98709 5.00197 Alpha virt. eigenvalues -- 5.03904 5.08419 5.09367 5.09933 5.13182 Alpha virt. eigenvalues -- 5.16612 5.19757 5.22460 5.23577 5.24952 Alpha virt. eigenvalues -- 5.27791 5.30256 5.32317 5.34605 5.34828 Alpha virt. eigenvalues -- 5.38217 5.39146 5.40234 5.45042 5.45515 Alpha virt. eigenvalues -- 5.50081 5.52648 5.57561 5.59154 5.61694 Alpha virt. eigenvalues -- 5.63961 5.67394 5.68839 5.71754 5.72200 Alpha virt. eigenvalues -- 5.84918 5.92134 6.14058 6.21972 6.25755 Alpha virt. eigenvalues -- 6.40420 6.44342 6.61649 6.67736 6.69779 Alpha virt. eigenvalues -- 6.75931 6.83125 6.86071 6.87401 6.93543 Alpha virt. eigenvalues -- 7.09665 7.21962 7.24324 7.48177 7.64240 Alpha virt. eigenvalues -- 23.19349 23.64590 23.72640 23.81789 23.91073 Alpha virt. eigenvalues -- 44.43330 44.56892 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.716360 -0.128234 -0.005501 -0.009559 -0.004511 -0.010974 2 C -0.128234 5.958346 -0.402552 -0.060148 -0.048144 0.018059 3 C -0.005501 -0.402552 6.349117 0.374042 0.489759 0.036903 4 H -0.009559 -0.060148 0.374042 0.442878 -0.016685 -0.001972 5 H -0.004511 -0.048144 0.489759 -0.016685 0.489229 -0.002191 6 C -0.010974 0.018059 0.036903 -0.001972 -0.002191 5.227206 7 O 0.003929 0.015287 -0.001508 0.012931 -0.000343 0.064308 8 H 0.079642 0.075997 -0.111919 -0.004732 0.002225 0.002205 9 C -0.002828 0.003743 -0.008580 -0.008391 -0.000358 -0.062077 10 H 0.000159 -0.001015 0.001487 0.001138 -0.000017 -0.031819 11 H -0.000624 0.006654 -0.018029 -0.004450 -0.000059 -0.049126 12 H 0.000196 -0.001372 0.002582 -0.000091 0.000148 -0.014706 13 C -0.022455 -0.001553 -0.109965 0.006535 -0.010438 -0.002733 14 H 0.011126 -0.069299 0.035422 -0.000222 -0.001437 0.000247 15 H 0.005460 -0.015434 -0.046707 0.000601 -0.011520 -0.000887 16 H -0.012062 -0.049096 -0.019039 0.000685 -0.000769 0.000800 17 H 0.014448 0.000048 -0.029018 0.002100 0.000244 0.335849 7 8 9 10 11 12 1 O 0.003929 0.079642 -0.002828 0.000159 -0.000624 0.000196 2 C 0.015287 0.075997 0.003743 -0.001015 0.006654 -0.001372 3 C -0.001508 -0.111919 -0.008580 0.001487 -0.018029 0.002582 4 H 0.012931 -0.004732 -0.008391 0.001138 -0.004450 -0.000091 5 H -0.000343 0.002225 -0.000358 -0.000017 -0.000059 0.000148 6 C 0.064308 0.002205 -0.062077 -0.031819 -0.049126 -0.014706 7 O 8.653263 -0.051291 -0.020605 -0.014716 0.005003 -0.008408 8 H -0.051291 0.617809 0.008703 0.000077 0.001014 -0.000367 9 C -0.020605 0.008703 5.983403 0.411327 0.392707 0.346164 10 H -0.014716 0.000077 0.411327 0.348187 0.003610 0.026823 11 H 0.005003 0.001014 0.392707 0.003610 0.428835 0.010406 12 H -0.008408 -0.000367 0.346164 0.026823 0.010406 0.309030 13 C 0.000889 -0.021480 -0.001527 -0.000010 -0.000067 -0.000013 14 H 0.000581 -0.008210 -0.000091 0.000009 -0.000088 -0.000001 15 H -0.000288 -0.002700 -0.000124 -0.000005 -0.000013 0.000001 16 H -0.000054 0.006607 0.000066 -0.000001 0.000002 -0.000004 17 H -0.029525 0.002444 -0.099685 -0.002480 -0.001702 0.003182 13 14 15 16 17 1 O -0.022455 0.011126 0.005460 -0.012062 0.014448 2 C -0.001553 -0.069299 -0.015434 -0.049096 0.000048 3 C -0.109965 0.035422 -0.046707 -0.019039 -0.029018 4 H 0.006535 -0.000222 0.000601 0.000685 0.002100 5 H -0.010438 -0.001437 -0.011520 -0.000769 0.000244 6 C -0.002733 0.000247 -0.000887 0.000800 0.335849 7 O 0.000889 0.000581 -0.000288 -0.000054 -0.029525 8 H -0.021480 -0.008210 -0.002700 0.006607 0.002444 9 C -0.001527 -0.000091 -0.000124 0.000066 -0.099685 10 H -0.000010 0.000009 -0.000005 -0.000001 -0.002480 11 H -0.000067 -0.000088 -0.000013 0.000002 -0.001702 12 H -0.000013 -0.000001 0.000001 -0.000004 0.003182 13 C 5.986994 0.407406 0.415536 0.425630 0.004336 14 H 0.407406 0.374041 0.007328 0.009418 -0.001548 15 H 0.415536 0.007328 0.362873 0.017403 0.000541 16 H 0.425630 0.009418 0.017403 0.354967 -0.000038 17 H 0.004336 -0.001548 0.000541 -0.000038 0.533510 Mulliken charges: 1 1 O -0.634571 2 C 0.698715 3 C -0.536495 4 H 0.265342 5 H 0.114867 6 C 0.490909 7 O -0.629453 8 H 0.403977 9 C -0.941846 10 H 0.257247 11 H 0.225928 12 H 0.326430 13 C -1.077086 14 H 0.235320 15 H 0.267935 16 H 0.265485 17 H 0.267296 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.230594 2 C 0.698715 3 C -0.156286 6 C 0.758204 7 O -0.629453 9 C -0.132242 13 C -0.308345 Electronic spatial extent (au): = 1115.7145 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9482 Y= -3.2232 Z= 1.5968 Tot= 4.0908 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0651 YY= -49.2024 ZZ= -43.7878 XY= 0.2789 XZ= -1.5405 YZ= 0.7489 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9534 YY= -5.1840 ZZ= 0.2306 XY= 0.2789 XZ= -1.5405 YZ= 0.7489 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.7489 YYY= -53.0020 ZZZ= 13.6610 XYY= 2.9621 XXY= -25.6324 XXZ= 11.8235 XZZ= -6.6036 YZZ= -12.6071 YYZ= 2.2118 XYZ= -3.8068 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -944.4906 YYYY= -308.3183 ZZZZ= -152.5566 XXXY= 49.8820 XXXZ= -5.1905 YYYX= 51.4845 YYYZ= -2.3362 ZZZX= 11.2112 ZZZY= -5.0614 XXYY= -241.8282 XXZZ= -192.1059 YYZZ= -75.5751 XXYZ= 1.6844 YYXZ= -5.9494 ZZXY= 16.2628 N-N= 2.993161566829D+02 E-N=-1.409079113328D+03 KE= 3.453069961756D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.753 6.392 88.489 7.575 1.517 82.487 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000062137 -0.000100910 0.000079632 2 6 0.000013769 -0.000009349 0.000000500 3 6 0.000129207 -0.000009208 -0.000014545 4 1 0.000086527 -0.000032175 -0.000031346 5 1 0.000166983 0.000056971 -0.000092899 6 6 -0.000051391 0.000037403 -0.000162396 7 8 -0.000026437 -0.000190517 -0.000114390 8 1 -0.000030831 -0.000056999 0.000063905 9 6 -0.000145770 0.000098555 0.000086446 10 1 -0.000195912 0.000053882 0.000209214 11 1 -0.000188407 0.000047532 0.000005943 12 1 0.000078632 0.000082219 0.000067129 13 6 0.000084155 -0.000012118 0.000034142 14 1 0.000018699 -0.000097205 -0.000023149 15 1 0.000121869 0.000080102 -0.000048315 16 1 -0.000017502 0.000056462 0.000100349 17 1 0.000018548 -0.000004646 -0.000160223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209214 RMS 0.000092499 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt146 Step number 1 out of a maximum of 40 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 5.29576 # OF POINTS ALONG THE PATH = 146 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.319836 1.437598 0.007696 2 6 0 1.459593 0.112348 -0.264917 3 6 0 0.677739 -0.567051 -1.104327 4 1 0 -0.119243 -0.088506 -1.656479 5 1 0 0.849856 -1.620609 -1.261262 6 6 0 -1.700159 0.774413 0.430617 7 8 0 -1.505210 1.730593 -0.284346 8 1 0 0.475905 1.768015 -0.336401 9 6 0 -2.736211 -0.264889 0.176869 10 1 0 -3.269058 -0.067598 -0.749137 11 1 0 -2.240948 -1.237242 0.133941 12 1 0 -3.429643 -0.298230 1.019200 13 6 0 2.603354 -0.475054 0.493227 14 1 0 2.457011 -0.326132 1.563820 15 1 0 2.702961 -1.537043 0.286933 16 1 0 3.529379 0.031043 0.216459 17 1 0 -1.075161 0.628344 1.328109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360198 0.000000 3 C 2.380652 1.333224 0.000000 4 H 2.677578 2.114122 1.081230 0.000000 5 H 3.344214 2.089886 1.078998 1.855448 0.000000 6 C 3.120745 3.302444 3.132089 2.756791 3.886021 7 O 2.855174 3.377744 3.273653 2.666979 4.210850 8 H 0.969432 1.927171 2.466370 2.354460 3.532419 9 C 4.402113 4.235830 3.658937 3.200124 4.094639 10 H 4.888390 4.756783 3.994098 3.277962 4.431655 11 H 4.455322 3.959102 3.240556 3.004468 3.412716 12 H 5.156917 5.071703 4.631655 4.261689 5.026261 13 C 2.354017 1.492653 2.503724 3.490443 2.732267 14 H 2.612552 2.128705 3.216031 4.130844 3.498528 15 H 3.292339 2.137988 2.641593 3.720208 2.416172 16 H 2.627557 2.126580 3.199068 4.103003 3.477277 17 H 2.852086 3.037921 3.227751 3.214875 3.932979 6 7 8 9 10 6 C 0.000000 7 O 1.209734 0.000000 8 H 2.512134 1.982152 0.000000 9 C 1.489275 2.389567 3.835861 0.000000 10 H 2.135941 2.561382 4.191011 1.086433 0.000000 11 H 2.104098 3.086150 4.078491 1.092061 1.790224 12 H 2.118516 3.085255 4.621724 1.091550 1.790528 13 C 4.481664 4.727557 3.200887 5.353056 6.016204 14 H 4.447180 4.831669 3.452690 5.375586 6.180976 15 H 4.975032 5.358406 4.033824 5.587046 6.236803 16 H 5.286448 5.337261 3.556182 6.272699 6.867375 17 H 1.103382 1.999977 2.544651 2.209594 3.100398 11 12 13 14 15 11 H 0.000000 12 H 1.754543 0.000000 13 C 4.917040 6.058463 0.000000 14 H 4.994546 5.911860 1.090762 0.000000 15 H 4.955354 6.299183 1.086416 1.776862 0.000000 16 H 5.908640 7.012902 1.090988 1.758672 1.773929 17 H 2.503100 2.549030 3.930139 3.666445 4.477405 16 17 16 H 0.000000 17 H 4.774340 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3968001 1.2819937 1.1351329 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 299.2165022665 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.319836 1.437598 0.007696 2 C 2 1.9255 1.100 1.459593 0.112348 -0.264917 3 C 3 1.9255 1.100 0.677739 -0.567051 -1.104327 4 H 4 1.4430 1.100 -0.119243 -0.088506 -1.656479 5 H 5 1.4430 1.100 0.849856 -1.620609 -1.261262 6 C 6 1.9255 1.100 -1.700159 0.774413 0.430617 7 O 7 1.7500 1.100 -1.505210 1.730593 -0.284346 8 H 8 1.4430 1.100 0.475905 1.768015 -0.336401 9 C 9 1.9255 1.100 -2.736211 -0.264889 0.176869 10 H 10 1.4430 1.100 -3.269058 -0.067598 -0.749137 11 H 11 1.4430 1.100 -2.240948 -1.237242 0.133941 12 H 12 1.4430 1.100 -3.429643 -0.298230 1.019200 13 C 13 1.9255 1.100 2.603354 -0.475054 0.493227 14 H 14 1.4430 1.100 2.457011 -0.326132 1.563820 15 H 15 1.4430 1.100 2.702961 -1.537043 0.286933 16 H 16 1.4430 1.100 3.529379 0.031043 0.216459 17 H 17 1.4430 1.100 -1.075161 0.628344 1.328109 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.42D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000294 -0.002208 -0.001212 Rot= 1.000000 0.000758 0.000621 -0.000083 Ang= 0.11 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5905227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1368. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1397 1034. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1368. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1389 964. Error on total polarization charges = 0.01172 SCF Done: E(RM062X) = -346.965931522 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11337176D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64728 -19.64390 -10.64511 -10.60340 -10.54441 Alpha occ. eigenvalues -- -10.53272 -10.51613 -1.19398 -1.17778 -0.87882 Alpha occ. eigenvalues -- -0.85617 -0.78821 -0.67662 -0.67402 -0.58054 Alpha occ. eigenvalues -- -0.56362 -0.54536 -0.52877 -0.52260 -0.50951 Alpha occ. eigenvalues -- -0.47004 -0.46314 -0.44969 -0.44347 -0.43335 Alpha occ. eigenvalues -- -0.42176 -0.35013 -0.29189 Alpha virt. eigenvalues -- 0.00134 0.01427 0.03029 0.03551 0.03741 Alpha virt. eigenvalues -- 0.05797 0.06011 0.06201 0.07544 0.07846 Alpha virt. eigenvalues -- 0.08472 0.09263 0.10370 0.11055 0.11740 Alpha virt. eigenvalues -- 0.12769 0.13585 0.14475 0.14902 0.15651 Alpha virt. eigenvalues -- 0.16194 0.16561 0.17632 0.18283 0.18851 Alpha virt. eigenvalues -- 0.19843 0.20732 0.21410 0.22089 0.23043 Alpha virt. eigenvalues -- 0.24252 0.24470 0.24964 0.25543 0.26279 Alpha virt. eigenvalues -- 0.26626 0.26922 0.27552 0.27913 0.28005 Alpha virt. eigenvalues -- 0.29295 0.29313 0.29800 0.30092 0.30789 Alpha virt. eigenvalues -- 0.31111 0.31319 0.31669 0.32001 0.33317 Alpha virt. eigenvalues -- 0.33684 0.34261 0.34714 0.35160 0.35892 Alpha virt. eigenvalues -- 0.36274 0.36438 0.37683 0.38173 0.38237 Alpha virt. eigenvalues -- 0.39592 0.40411 0.40919 0.41102 0.41483 Alpha virt. eigenvalues -- 0.42654 0.42993 0.43653 0.44244 0.45033 Alpha virt. eigenvalues -- 0.45172 0.46239 0.46429 0.46920 0.47208 Alpha virt. eigenvalues -- 0.48786 0.48985 0.49977 0.50371 0.51338 Alpha virt. eigenvalues -- 0.51540 0.52015 0.53623 0.54353 0.54576 Alpha virt. eigenvalues -- 0.55918 0.56588 0.58131 0.58449 0.58784 Alpha virt. eigenvalues -- 0.61173 0.62118 0.62888 0.63171 0.64177 Alpha virt. eigenvalues -- 0.65427 0.66138 0.66490 0.67839 0.68409 Alpha virt. eigenvalues -- 0.68849 0.69777 0.70598 0.71485 0.72336 Alpha virt. eigenvalues -- 0.73123 0.74080 0.74773 0.75217 0.75582 Alpha virt. eigenvalues -- 0.75724 0.76512 0.77124 0.78630 0.79238 Alpha virt. eigenvalues -- 0.80107 0.80673 0.81595 0.82145 0.84008 Alpha virt. eigenvalues -- 0.84920 0.86672 0.87481 0.87982 0.89797 Alpha virt. eigenvalues -- 0.91610 0.93237 0.95246 0.97380 0.98497 Alpha virt. eigenvalues -- 0.99927 1.00661 1.02248 1.03469 1.05275 Alpha virt. eigenvalues -- 1.05820 1.06557 1.08523 1.09365 1.09931 Alpha virt. eigenvalues -- 1.11218 1.11963 1.13085 1.16094 1.17507 Alpha virt. eigenvalues -- 1.19452 1.20200 1.21040 1.22499 1.24066 Alpha virt. eigenvalues -- 1.24840 1.26055 1.27410 1.27740 1.29012 Alpha virt. eigenvalues -- 1.30124 1.31253 1.32436 1.34341 1.34405 Alpha virt. eigenvalues -- 1.36096 1.38173 1.39212 1.40067 1.41491 Alpha virt. eigenvalues -- 1.42260 1.45964 1.46548 1.49192 1.51261 Alpha virt. eigenvalues -- 1.54188 1.56231 1.58037 1.58842 1.60882 Alpha virt. eigenvalues -- 1.61181 1.61936 1.63830 1.64485 1.65412 Alpha virt. eigenvalues -- 1.65838 1.66254 1.66979 1.69429 1.70146 Alpha virt. eigenvalues -- 1.72623 1.76987 1.82845 1.85032 1.86856 Alpha virt. eigenvalues -- 1.87866 1.88331 1.90468 1.90955 1.95469 Alpha virt. eigenvalues -- 1.99281 2.01101 2.04281 2.07453 2.08779 Alpha virt. eigenvalues -- 2.09599 2.12895 2.14869 2.17281 2.19503 Alpha virt. eigenvalues -- 2.22529 2.22873 2.27356 2.28051 2.30927 Alpha virt. eigenvalues -- 2.35966 2.40618 2.43550 2.48148 2.50398 Alpha virt. eigenvalues -- 2.54916 2.58166 2.62017 2.65940 2.71541 Alpha virt. eigenvalues -- 2.72971 2.75223 2.77866 2.78617 2.80084 Alpha virt. eigenvalues -- 2.81437 2.82110 2.84741 2.85048 2.86458 Alpha virt. eigenvalues -- 2.88300 2.88823 2.90112 2.91240 2.93599 Alpha virt. eigenvalues -- 2.95930 2.96332 2.97583 2.99163 3.00784 Alpha virt. eigenvalues -- 3.02217 3.02839 3.04641 3.05739 3.06395 Alpha virt. eigenvalues -- 3.06513 3.09299 3.10312 3.12063 3.13698 Alpha virt. eigenvalues -- 3.14747 3.18160 3.20720 3.21754 3.22722 Alpha virt. eigenvalues -- 3.24924 3.25575 3.26531 3.28293 3.28726 Alpha virt. eigenvalues -- 3.31724 3.33603 3.34217 3.35433 3.36925 Alpha virt. eigenvalues -- 3.37925 3.38458 3.42842 3.44055 3.46648 Alpha virt. eigenvalues -- 3.47584 3.48371 3.48716 3.50535 3.52148 Alpha virt. eigenvalues -- 3.52799 3.53461 3.54635 3.55661 3.56217 Alpha virt. eigenvalues -- 3.57588 3.59915 3.61492 3.63590 3.66236 Alpha virt. eigenvalues -- 3.67951 3.68246 3.70457 3.73141 3.73364 Alpha virt. eigenvalues -- 3.76026 3.77630 3.78983 3.85004 3.88208 Alpha virt. eigenvalues -- 3.90110 3.90267 3.91303 3.92617 3.95920 Alpha virt. eigenvalues -- 3.96554 3.98613 3.99748 4.01454 4.02259 Alpha virt. eigenvalues -- 4.03319 4.07576 4.07933 4.09230 4.11068 Alpha virt. eigenvalues -- 4.11328 4.12255 4.12973 4.13935 4.15518 Alpha virt. eigenvalues -- 4.16826 4.18644 4.20348 4.21013 4.22574 Alpha virt. eigenvalues -- 4.25074 4.27478 4.28844 4.31815 4.34855 Alpha virt. eigenvalues -- 4.35451 4.37303 4.40083 4.40491 4.43969 Alpha virt. eigenvalues -- 4.47002 4.52128 4.53449 4.58931 4.62059 Alpha virt. eigenvalues -- 4.64275 4.65061 4.67088 4.69850 4.70331 Alpha virt. eigenvalues -- 4.71221 4.75505 4.76576 4.81549 4.84208 Alpha virt. eigenvalues -- 4.89465 4.91745 4.95515 4.98691 5.00209 Alpha virt. eigenvalues -- 5.03934 5.08527 5.09429 5.09917 5.13198 Alpha virt. eigenvalues -- 5.16606 5.19738 5.22326 5.23572 5.24813 Alpha virt. eigenvalues -- 5.27806 5.30237 5.32316 5.34750 5.34877 Alpha virt. eigenvalues -- 5.38250 5.39220 5.40264 5.44969 5.45573 Alpha virt. eigenvalues -- 5.50139 5.52556 5.57608 5.59113 5.61649 Alpha virt. eigenvalues -- 5.63949 5.67365 5.68844 5.71724 5.72229 Alpha virt. eigenvalues -- 5.84912 5.92194 6.13976 6.21939 6.25777 Alpha virt. eigenvalues -- 6.40409 6.44229 6.61533 6.67697 6.70214 Alpha virt. eigenvalues -- 6.75983 6.83183 6.86022 6.87368 6.93588 Alpha virt. eigenvalues -- 7.09722 7.21986 7.24359 7.48279 7.64315 Alpha virt. eigenvalues -- 23.19345 23.64518 23.72628 23.81724 23.91045 Alpha virt. eigenvalues -- 44.43119 44.57004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.716174 -0.124613 -0.009069 -0.009950 -0.004568 -0.012402 2 C -0.124613 5.943993 -0.385686 -0.061046 -0.047413 0.019173 3 C -0.009069 -0.385686 6.323677 0.376856 0.488094 0.038021 4 H -0.009950 -0.061046 0.376856 0.446557 -0.017698 -0.002257 5 H -0.004568 -0.047413 0.488094 -0.017698 0.490721 -0.002285 6 C -0.012402 0.019173 0.038021 -0.002257 -0.002285 5.227406 7 O 0.004133 0.014540 -0.000092 0.013091 -0.000382 0.064500 8 H 0.079953 0.073642 -0.110078 -0.004722 0.002333 0.002093 9 C -0.002825 0.004638 -0.010604 -0.008331 -0.000318 -0.062096 10 H 0.000136 -0.000945 0.001427 0.001171 -0.000012 -0.032722 11 H -0.000567 0.006189 -0.016308 -0.004398 0.000002 -0.047054 12 H 0.000204 -0.001347 0.002509 -0.000064 0.000137 -0.015336 13 C -0.022246 -0.005561 -0.106345 0.006455 -0.010269 -0.003142 14 H 0.010938 -0.068808 0.034447 -0.000226 -0.001517 0.000412 15 H 0.005649 -0.015911 -0.046548 0.000631 -0.011526 -0.000930 16 H -0.012367 -0.048220 -0.018996 0.000672 -0.000687 0.000757 17 H 0.015572 -0.001138 -0.029154 0.002207 0.000308 0.334198 7 8 9 10 11 12 1 O 0.004133 0.079953 -0.002825 0.000136 -0.000567 0.000204 2 C 0.014540 0.073642 0.004638 -0.000945 0.006189 -0.001347 3 C -0.000092 -0.110078 -0.010604 0.001427 -0.016308 0.002509 4 H 0.013091 -0.004722 -0.008331 0.001171 -0.004398 -0.000064 5 H -0.000382 0.002333 -0.000318 -0.000012 0.000002 0.000137 6 C 0.064500 0.002093 -0.062096 -0.032722 -0.047054 -0.015336 7 O 8.654951 -0.052777 -0.021682 -0.014413 0.004759 -0.008576 8 H -0.052777 0.618973 0.008961 0.000096 0.000952 -0.000356 9 C -0.021682 0.008961 5.983435 0.411079 0.391403 0.348056 10 H -0.014413 0.000096 0.411079 0.348539 0.003921 0.026765 11 H 0.004759 0.000952 0.391403 0.003921 0.427428 0.010110 12 H -0.008576 -0.000356 0.348056 0.026765 0.010110 0.310651 13 C 0.000864 -0.022038 -0.001503 -0.000006 -0.000103 -0.000006 14 H 0.000581 -0.008019 -0.000102 0.000007 -0.000072 -0.000002 15 H -0.000283 -0.002781 -0.000114 -0.000004 -0.000018 0.000002 16 H -0.000059 0.006648 0.000063 -0.000001 0.000001 -0.000003 17 H -0.029633 0.002282 -0.100256 -0.002161 -0.001670 0.002884 13 14 15 16 17 1 O -0.022246 0.010938 0.005649 -0.012367 0.015572 2 C -0.005561 -0.068808 -0.015911 -0.048220 -0.001138 3 C -0.106345 0.034447 -0.046548 -0.018996 -0.029154 4 H 0.006455 -0.000226 0.000631 0.000672 0.002207 5 H -0.010269 -0.001517 -0.011526 -0.000687 0.000308 6 C -0.003142 0.000412 -0.000930 0.000757 0.334198 7 O 0.000864 0.000581 -0.000283 -0.000059 -0.029633 8 H -0.022038 -0.008019 -0.002781 0.006648 0.002282 9 C -0.001503 -0.000102 -0.000114 0.000063 -0.100256 10 H -0.000006 0.000007 -0.000004 -0.000001 -0.002161 11 H -0.000103 -0.000072 -0.000018 0.000001 -0.001670 12 H -0.000006 -0.000002 0.000002 -0.000003 0.002884 13 C 5.987498 0.408166 0.415428 0.425199 0.004466 14 H 0.408166 0.373490 0.007511 0.009402 -0.001648 15 H 0.415428 0.007511 0.362869 0.017342 0.000563 16 H 0.425199 0.009402 0.017342 0.354948 0.000000 17 H 0.004466 -0.001648 0.000563 0.000000 0.537620 Mulliken charges: 1 1 O -0.634152 2 C 0.698512 3 C -0.532152 4 H 0.261053 5 H 0.115079 6 C 0.491665 7 O -0.629522 8 H 0.404839 9 C -0.939803 10 H 0.257123 11 H 0.225424 12 H 0.324372 13 C -1.076856 14 H 0.235439 15 H 0.268120 16 H 0.265299 17 H 0.265561 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.229313 2 C 0.698512 3 C -0.156020 6 C 0.757225 7 O -0.629522 9 C -0.132884 13 C -0.307998 Electronic spatial extent (au): = 1117.9711 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9636 Y= -3.2051 Z= 1.6118 Tot= 4.0897 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9870 YY= -49.1583 ZZ= -43.8251 XY= 0.2500 XZ= -1.5910 YZ= 0.7925 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0032 YY= -5.1682 ZZ= 0.1650 XY= 0.2500 XZ= -1.5910 YZ= 0.7925 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.9174 YYY= -52.6906 ZZZ= 13.8174 XYY= 2.8927 XXY= -25.4974 XXZ= 11.9299 XZZ= -6.5830 YZZ= -12.6582 YYZ= 2.3223 XYZ= -3.8752 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -948.1211 YYYY= -306.6632 ZZZZ= -153.0663 XXXY= 50.2284 XXXZ= -5.3677 YYYX= 51.6334 YYYZ= -1.8612 ZZZX= 10.8153 ZZZY= -4.8083 XXYY= -241.9419 XXZZ= -192.9879 YYZZ= -75.4635 XXYZ= 1.8513 YYXZ= -6.2559 ZZXY= 16.3962 N-N= 2.992165022665D+02 E-N=-1.408880278646D+03 KE= 3.453070724920D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.689 6.355 88.377 7.553 1.537 82.638 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000057319 -0.000094870 0.000069408 2 6 0.000013967 -0.000008461 -0.000003540 3 6 0.000126862 -0.000007046 -0.000013342 4 1 0.000085873 -0.000033175 -0.000033264 5 1 0.000160738 0.000050156 -0.000084306 6 6 -0.000052734 0.000018364 -0.000146655 7 8 -0.000021762 -0.000169249 -0.000104507 8 1 -0.000027131 -0.000058100 0.000053293 9 6 -0.000136095 0.000087041 0.000079209 10 1 -0.000181759 0.000065177 0.000199726 11 1 -0.000197595 0.000054985 0.000000203 12 1 0.000069908 0.000075841 0.000061099 13 6 0.000084296 -0.000008024 0.000033008 14 1 0.000016741 -0.000086988 -0.000023839 15 1 0.000118006 0.000081788 -0.000039822 16 1 -0.000020646 0.000054198 0.000099105 17 1 0.000018650 -0.000021636 -0.000145777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199726 RMS 0.000087501 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt147 Step number 1 out of a maximum of 40 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 5.39566 # OF POINTS ALONG THE PATH = 147 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.315863 1.434084 0.015488 2 6 0 1.463105 0.110964 -0.263341 3 6 0 0.686841 -0.568415 -1.107967 4 1 0 -0.111341 -0.091493 -1.659712 5 1 0 0.865255 -1.620163 -1.269871 6 6 0 -1.702205 0.772663 0.422890 7 8 0 -1.504856 1.723435 -0.298613 8 1 0 0.472421 1.762758 -0.331880 9 6 0 -2.747317 -0.260420 0.181902 10 1 0 -3.290256 -0.060646 -0.737648 11 1 0 -2.257293 -1.235261 0.132904 12 1 0 -3.430374 -0.290749 1.032689 13 6 0 2.607967 -0.474416 0.494750 14 1 0 2.457550 -0.332983 1.565796 15 1 0 2.714330 -1.534530 0.282278 16 1 0 3.531879 0.038705 0.223940 17 1 0 -1.071570 0.626466 1.316396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360174 0.000000 3 C 2.380719 1.333241 0.000000 4 H 2.677796 2.114171 1.081190 0.000000 5 H 3.344192 2.089815 1.078990 1.855410 0.000000 6 C 3.116438 3.305745 3.138400 2.759501 3.896526 7 O 2.852864 3.377884 3.272792 2.662412 4.211937 8 H 0.969579 1.927323 2.466303 2.354180 3.532464 9 C 4.405504 4.250155 3.681313 3.220007 4.123981 10 H 4.900792 4.780048 4.026447 3.310084 4.470306 11 H 4.461685 3.976266 3.263797 3.021057 3.444740 12 H 5.151359 5.078110 4.648759 4.278399 5.051886 13 C 2.354060 1.492676 2.503649 3.490412 2.731972 14 H 2.613319 2.128792 3.215563 4.130548 3.497606 15 H 3.292348 2.137970 2.641376 3.719959 2.415694 16 H 2.627025 2.126614 3.199501 4.103431 3.477671 17 H 2.836272 3.030823 3.224482 3.208539 3.935405 6 7 8 9 10 6 C 0.000000 7 O 1.209744 0.000000 8 H 2.505786 1.977948 0.000000 9 C 1.489159 2.389620 3.837177 0.000000 10 H 2.136155 2.561904 4.200856 1.086400 0.000000 11 H 2.103324 3.083221 4.081112 1.092172 1.790138 12 H 2.118789 3.088190 4.616356 1.091478 1.790718 13 C 4.487534 4.730252 3.201377 5.368681 6.039789 14 H 4.453342 4.837927 3.454568 5.386192 6.198169 15 H 4.984846 5.362210 4.034284 5.609190 6.266390 16 H 5.289037 5.336672 3.555499 6.286457 6.890287 17 H 1.103371 1.999833 2.528216 2.209473 3.100611 11 12 13 14 15 11 H 0.000000 12 H 1.754375 0.000000 13 C 4.937669 6.065037 0.000000 14 H 5.009694 5.912160 1.090765 0.000000 15 H 4.982861 6.314071 1.086416 1.776814 0.000000 16 H 5.928388 7.016806 1.090983 1.758668 1.773939 17 H 2.504520 2.546709 3.927599 3.665710 4.480217 16 17 16 H 0.000000 17 H 4.767668 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4102885 1.2764112 1.1326719 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 299.1107405059 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.315863 1.434084 0.015488 2 C 2 1.9255 1.100 1.463105 0.110964 -0.263341 3 C 3 1.9255 1.100 0.686841 -0.568415 -1.107967 4 H 4 1.4430 1.100 -0.111341 -0.091493 -1.659712 5 H 5 1.4430 1.100 0.865255 -1.620163 -1.269871 6 C 6 1.9255 1.100 -1.702205 0.772663 0.422890 7 O 7 1.7500 1.100 -1.504856 1.723435 -0.298613 8 H 8 1.4430 1.100 0.472421 1.762758 -0.331880 9 C 9 1.9255 1.100 -2.747317 -0.260420 0.181902 10 H 10 1.4430 1.100 -3.290256 -0.060646 -0.737648 11 H 11 1.4430 1.100 -2.257293 -1.235261 0.132904 12 H 12 1.4430 1.100 -3.430374 -0.290749 1.032689 13 C 13 1.9255 1.100 2.607967 -0.474416 0.494750 14 H 14 1.4430 1.100 2.457550 -0.332983 1.565796 15 H 15 1.4430 1.100 2.714330 -1.534530 0.282278 16 H 16 1.4430 1.100 3.531879 0.038705 0.223940 17 H 17 1.4430 1.100 -1.071570 0.626466 1.316396 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.43D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000173 -0.002262 -0.001125 Rot= 1.000000 0.000708 0.000590 -0.000092 Ang= 0.11 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5955843. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1396. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 728 477. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1396. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1392 892. Error on total polarization charges = 0.01173 SCF Done: E(RM062X) = -346.965987357 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11164145D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 9.02D-02 6.29D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 4.99D-03 9.29D-03. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 1.60D-04 1.92D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 1.60D-06 1.80D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 1.06D-08 1.17D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 5.51D-11 7.58D-07. 38 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 2.43D-13 4.79D-08. 2 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 9.54D-16 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 328 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64715 -19.64412 -10.64520 -10.60331 -10.54451 Alpha occ. eigenvalues -- -10.53267 -10.51602 -1.19418 -1.17767 -0.87873 Alpha occ. eigenvalues -- -0.85630 -0.78813 -0.67670 -0.67401 -0.58072 Alpha occ. eigenvalues -- -0.56354 -0.54525 -0.52893 -0.52257 -0.50954 Alpha occ. eigenvalues -- -0.47014 -0.46307 -0.44966 -0.44341 -0.43338 Alpha occ. eigenvalues -- -0.42174 -0.35031 -0.29180 Alpha virt. eigenvalues -- 0.00127 0.01425 0.03027 0.03559 0.03744 Alpha virt. eigenvalues -- 0.05795 0.05997 0.06222 0.07539 0.07853 Alpha virt. eigenvalues -- 0.08486 0.09254 0.10365 0.11080 0.11736 Alpha virt. eigenvalues -- 0.12801 0.13584 0.14482 0.14913 0.15659 Alpha virt. eigenvalues -- 0.16174 0.16548 0.17623 0.18253 0.18827 Alpha virt. eigenvalues -- 0.19879 0.20754 0.21426 0.22071 0.23083 Alpha virt. eigenvalues -- 0.24245 0.24451 0.24946 0.25528 0.26268 Alpha virt. eigenvalues -- 0.26602 0.26928 0.27552 0.27894 0.27983 Alpha virt. eigenvalues -- 0.29260 0.29315 0.29802 0.30108 0.30768 Alpha virt. eigenvalues -- 0.31109 0.31308 0.31661 0.32028 0.33317 Alpha virt. eigenvalues -- 0.33656 0.34269 0.34673 0.35137 0.35878 Alpha virt. eigenvalues -- 0.36259 0.36395 0.37619 0.38134 0.38249 Alpha virt. eigenvalues -- 0.39627 0.40397 0.40920 0.41121 0.41466 Alpha virt. eigenvalues -- 0.42695 0.42969 0.43674 0.44204 0.45042 Alpha virt. eigenvalues -- 0.45116 0.46189 0.46456 0.46893 0.47242 Alpha virt. eigenvalues -- 0.48785 0.48964 0.49935 0.50374 0.51292 Alpha virt. eigenvalues -- 0.51629 0.52025 0.53598 0.54355 0.54548 Alpha virt. eigenvalues -- 0.55893 0.56541 0.58141 0.58485 0.58840 Alpha virt. eigenvalues -- 0.61125 0.62220 0.62906 0.63092 0.64203 Alpha virt. eigenvalues -- 0.65433 0.66095 0.66314 0.67884 0.68370 Alpha virt. eigenvalues -- 0.68868 0.69747 0.70584 0.71483 0.72286 Alpha virt. eigenvalues -- 0.73124 0.74099 0.74762 0.75268 0.75611 Alpha virt. eigenvalues -- 0.75717 0.76530 0.77139 0.78588 0.79203 Alpha virt. eigenvalues -- 0.80147 0.80684 0.81665 0.82212 0.83941 Alpha virt. eigenvalues -- 0.84854 0.86822 0.87497 0.88003 0.89658 Alpha virt. eigenvalues -- 0.91555 0.93111 0.95289 0.97429 0.98504 Alpha virt. eigenvalues -- 0.99938 1.00675 1.02197 1.03418 1.05166 Alpha virt. eigenvalues -- 1.05832 1.06584 1.08484 1.09430 1.09708 Alpha virt. eigenvalues -- 1.11244 1.11953 1.13050 1.16090 1.17412 Alpha virt. eigenvalues -- 1.19486 1.20208 1.21024 1.22445 1.24095 Alpha virt. eigenvalues -- 1.24792 1.26054 1.27293 1.27674 1.29090 Alpha virt. eigenvalues -- 1.30115 1.31270 1.32316 1.34196 1.34432 Alpha virt. eigenvalues -- 1.35959 1.38091 1.39077 1.40013 1.41592 Alpha virt. eigenvalues -- 1.42337 1.45942 1.46589 1.49258 1.51294 Alpha virt. eigenvalues -- 1.54232 1.56203 1.57931 1.58707 1.60859 Alpha virt. eigenvalues -- 1.61222 1.61939 1.63937 1.64514 1.65406 Alpha virt. eigenvalues -- 1.65768 1.66211 1.66922 1.69381 1.70106 Alpha virt. eigenvalues -- 1.72586 1.76885 1.82869 1.84853 1.86909 Alpha virt. eigenvalues -- 1.87789 1.88350 1.90426 1.90870 1.95377 Alpha virt. eigenvalues -- 1.99415 2.01011 2.04164 2.07468 2.08700 Alpha virt. eigenvalues -- 2.09665 2.12939 2.14848 2.17344 2.19389 Alpha virt. eigenvalues -- 2.22476 2.22979 2.27309 2.27985 2.30963 Alpha virt. eigenvalues -- 2.35976 2.40663 2.43595 2.48131 2.50414 Alpha virt. eigenvalues -- 2.54987 2.58125 2.62100 2.66016 2.71393 Alpha virt. eigenvalues -- 2.72961 2.75107 2.77907 2.78588 2.80080 Alpha virt. eigenvalues -- 2.81432 2.82127 2.84678 2.85021 2.86401 Alpha virt. eigenvalues -- 2.88297 2.88820 2.90194 2.91266 2.93607 Alpha virt. eigenvalues -- 2.95886 2.96173 2.97566 2.99110 3.00832 Alpha virt. eigenvalues -- 3.02229 3.02765 3.04712 3.05811 3.06384 Alpha virt. eigenvalues -- 3.06462 3.09325 3.10223 3.12053 3.13612 Alpha virt. eigenvalues -- 3.14718 3.18160 3.20712 3.21720 3.22747 Alpha virt. eigenvalues -- 3.24969 3.25543 3.26415 3.28294 3.28705 Alpha virt. eigenvalues -- 3.31596 3.33439 3.34372 3.35368 3.36972 Alpha virt. eigenvalues -- 3.37859 3.38528 3.42746 3.44002 3.46701 Alpha virt. eigenvalues -- 3.47592 3.48384 3.48703 3.50523 3.52165 Alpha virt. eigenvalues -- 3.52718 3.53495 3.54679 3.55642 3.56086 Alpha virt. eigenvalues -- 3.57571 3.60079 3.61480 3.63474 3.66167 Alpha virt. eigenvalues -- 3.67961 3.68220 3.70466 3.73208 3.73288 Alpha virt. eigenvalues -- 3.75993 3.77609 3.78967 3.84968 3.88222 Alpha virt. eigenvalues -- 3.90084 3.90301 3.91312 3.92588 3.95832 Alpha virt. eigenvalues -- 3.96522 3.98505 3.99685 4.01410 4.02354 Alpha virt. eigenvalues -- 4.03253 4.07541 4.07968 4.09280 4.11074 Alpha virt. eigenvalues -- 4.11265 4.12370 4.12946 4.14003 4.15537 Alpha virt. eigenvalues -- 4.16830 4.18645 4.20345 4.20862 4.22375 Alpha virt. eigenvalues -- 4.25120 4.27449 4.28701 4.31776 4.34812 Alpha virt. eigenvalues -- 4.35439 4.37363 4.39920 4.40442 4.43991 Alpha virt. eigenvalues -- 4.47014 4.52101 4.53467 4.58942 4.62069 Alpha virt. eigenvalues -- 4.64333 4.65018 4.67135 4.69712 4.70356 Alpha virt. eigenvalues -- 4.71252 4.75499 4.76534 4.81569 4.84184 Alpha virt. eigenvalues -- 4.89483 4.91686 4.95522 4.98671 5.00220 Alpha virt. eigenvalues -- 5.03962 5.08627 5.09489 5.09899 5.13207 Alpha virt. eigenvalues -- 5.16595 5.19723 5.22186 5.23569 5.24693 Alpha virt. eigenvalues -- 5.27824 5.30209 5.32302 5.34770 5.35061 Alpha virt. eigenvalues -- 5.38279 5.39289 5.40294 5.44895 5.45627 Alpha virt. eigenvalues -- 5.50193 5.52478 5.57654 5.59070 5.61609 Alpha virt. eigenvalues -- 5.63939 5.67336 5.68850 5.71688 5.72257 Alpha virt. eigenvalues -- 5.84911 5.92250 6.13905 6.21901 6.25799 Alpha virt. eigenvalues -- 6.40399 6.44128 6.61407 6.67664 6.70619 Alpha virt. eigenvalues -- 6.76044 6.83234 6.85984 6.87342 6.93631 Alpha virt. eigenvalues -- 7.09780 7.22008 7.24392 7.48378 7.64380 Alpha virt. eigenvalues -- 23.19343 23.64439 23.72617 23.81654 23.91021 Alpha virt. eigenvalues -- 44.42907 44.57109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.716036 -0.121159 -0.012524 -0.010280 -0.004632 -0.013801 2 C -0.121159 5.930460 -0.369198 -0.062210 -0.046717 0.020376 3 C -0.012524 -0.369198 6.298565 0.379990 0.486325 0.038894 4 H -0.010280 -0.062210 0.379990 0.449948 -0.018669 -0.002511 5 H -0.004632 -0.046717 0.486325 -0.018669 0.492239 -0.002384 6 C -0.013801 0.020376 0.038894 -0.002511 -0.002384 5.227187 7 O 0.004298 0.013768 0.001351 0.013210 -0.000414 0.064916 8 H 0.080266 0.071340 -0.108237 -0.004719 0.002444 0.001974 9 C -0.002814 0.005487 -0.012504 -0.008256 -0.000280 -0.062183 10 H 0.000115 -0.000883 0.001361 0.001193 -0.000008 -0.033656 11 H -0.000515 0.005761 -0.014674 -0.004321 0.000049 -0.045018 12 H 0.000211 -0.001320 0.002429 -0.000040 0.000126 -0.015986 13 C -0.022030 -0.009535 -0.102636 0.006356 -0.010113 -0.003527 14 H 0.010751 -0.068329 0.033475 -0.000224 -0.001596 0.000570 15 H 0.005829 -0.016354 -0.046391 0.000657 -0.011541 -0.000971 16 H -0.012650 -0.047381 -0.018921 0.000660 -0.000599 0.000712 17 H 0.016704 -0.002310 -0.029312 0.002285 0.000372 0.332660 7 8 9 10 11 12 1 O 0.004298 0.080266 -0.002814 0.000115 -0.000515 0.000211 2 C 0.013768 0.071340 0.005487 -0.000883 0.005761 -0.001320 3 C 0.001351 -0.108237 -0.012504 0.001361 -0.014674 0.002429 4 H 0.013210 -0.004719 -0.008256 0.001193 -0.004321 -0.000040 5 H -0.000414 0.002444 -0.000280 -0.000008 0.000049 0.000126 6 C 0.064916 0.001974 -0.062183 -0.033656 -0.045018 -0.015986 7 O 8.656453 -0.054239 -0.022840 -0.014069 0.004527 -0.008715 8 H -0.054239 0.620097 0.009208 0.000114 0.000888 -0.000344 9 C -0.022840 0.009208 5.983146 0.410844 0.390175 0.350069 10 H -0.014069 0.000114 0.410844 0.348988 0.004182 0.026672 11 H 0.004527 0.000888 0.390175 0.004182 0.426025 0.009861 12 H -0.008715 -0.000344 0.350069 0.026672 0.009861 0.312288 13 C 0.000845 -0.022585 -0.001475 -0.000002 -0.000134 0.000001 14 H 0.000582 -0.007838 -0.000113 0.000005 -0.000057 -0.000003 15 H -0.000278 -0.002858 -0.000102 -0.000003 -0.000023 0.000002 16 H -0.000066 0.006689 0.000059 -0.000001 0.000000 -0.000003 17 H -0.029766 0.002140 -0.100692 -0.001858 -0.001629 0.002546 13 14 15 16 17 1 O -0.022030 0.010751 0.005829 -0.012650 0.016704 2 C -0.009535 -0.068329 -0.016354 -0.047381 -0.002310 3 C -0.102636 0.033475 -0.046391 -0.018921 -0.029312 4 H 0.006356 -0.000224 0.000657 0.000660 0.002285 5 H -0.010113 -0.001596 -0.011541 -0.000599 0.000372 6 C -0.003527 0.000570 -0.000971 0.000712 0.332660 7 O 0.000845 0.000582 -0.000278 -0.000066 -0.029766 8 H -0.022585 -0.007838 -0.002858 0.006689 0.002140 9 C -0.001475 -0.000113 -0.000102 0.000059 -0.100692 10 H -0.000002 0.000005 -0.000003 -0.000001 -0.001858 11 H -0.000134 -0.000057 -0.000023 0.000000 -0.001629 12 H 0.000001 -0.000003 0.000002 -0.000003 0.002546 13 C 5.987840 0.408925 0.415315 0.424736 0.004571 14 H 0.408925 0.372994 0.007683 0.009379 -0.001745 15 H 0.415315 0.007683 0.362890 0.017281 0.000583 16 H 0.424736 0.009379 0.017281 0.354953 0.000040 17 H 0.004571 -0.001745 0.000583 0.000040 0.541761 Mulliken charges: 1 1 O -0.633803 2 C 0.698204 3 C -0.527994 4 H 0.256931 5 H 0.115397 6 C 0.492749 7 O -0.629563 8 H 0.405659 9 C -0.937730 10 H 0.257007 11 H 0.224903 12 H 0.322207 13 C -1.076552 14 H 0.235542 15 H 0.268283 16 H 0.265112 17 H 0.263649 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.228144 2 C 0.698204 3 C -0.155666 6 C 0.756398 7 O -0.629563 9 C -0.133614 13 C -0.307615 APT charges: 1 1 O -0.738861 2 C 0.723603 3 C -0.814585 4 H 0.308009 5 H 0.436152 6 C 0.562228 7 O -0.542469 8 H 0.621810 9 C -1.858159 10 H 0.570662 11 H 0.157167 12 H 0.796062 13 C -2.047228 14 H 0.343422 15 H 0.476609 16 H 0.699416 17 H 0.306162 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.117051 2 C 0.723603 3 C -0.070424 6 C 0.868390 7 O -0.542469 9 C -0.334269 13 C -0.527782 Electronic spatial extent (au): = 1120.3206 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9792 Y= -3.1877 Z= 1.6251 Tot= 4.0890 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9078 YY= -49.1165 ZZ= -43.8603 XY= 0.2225 XZ= -1.6362 YZ= 0.8306 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0537 YY= -5.1549 ZZ= 0.1012 XY= 0.2225 XZ= -1.6362 YZ= 0.8306 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.1001 YYY= -52.3809 ZZZ= 13.9632 XYY= 2.8204 XXY= -25.3623 XXZ= 12.0318 XZZ= -6.5667 YZZ= -12.7040 YYZ= 2.4195 XYZ= -3.9329 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -951.8654 YYYY= -304.9673 ZZZZ= -153.5998 XXXY= 50.5461 XXXZ= -5.4797 YYYX= 51.7635 YYYZ= -1.4376 ZZZX= 10.4704 ZZZY= -4.5850 XXYY= -242.0731 XXZZ= -193.9051 YYZZ= -75.3479 XXYZ= 1.9997 YYXZ= -6.5223 ZZXY= 16.5173 N-N= 2.991107405059D+02 E-N=-1.408669404143D+03 KE= 3.453071563421D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.627 6.319 88.271 7.529 1.559 82.782 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000055850 -0.000090372 0.000059846 2 6 0.000014610 -0.000007646 -0.000005089 3 6 0.000125034 -0.000005986 -0.000012316 4 1 0.000083617 -0.000033943 -0.000033052 5 1 0.000154950 0.000045589 -0.000076890 6 6 -0.000053988 -0.000009299 -0.000127292 7 8 -0.000016022 -0.000139152 -0.000101261 8 1 -0.000022192 -0.000059060 0.000043188 9 6 -0.000126153 0.000076272 0.000073795 10 1 -0.000168037 0.000074028 0.000191291 11 1 -0.000205833 0.000062103 -0.000004055 12 1 0.000063506 0.000072689 0.000057214 13 6 0.000082179 -0.000004161 0.000031189 14 1 0.000015731 -0.000077693 -0.000021374 15 1 0.000114101 0.000080894 -0.000032738 16 1 -0.000021407 0.000053064 0.000096348 17 1 0.000015753 -0.000037327 -0.000138803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205833 RMS 0.000083084 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt148 Step number 1 out of a maximum of 40 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 5.49556 # OF POINTS ALONG THE PATH = 148 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.311915 1.430563 0.022741 2 6 0 1.466696 0.109607 -0.261889 3 6 0 0.696075 -0.569851 -1.111583 4 1 0 -0.103265 -0.094644 -1.663060 5 1 0 0.880691 -1.619767 -1.278128 6 6 0 -1.704114 0.770368 0.415439 7 8 0 -1.504523 1.716304 -0.311797 8 1 0 0.469067 1.757396 -0.328150 9 6 0 -2.758521 -0.255782 0.186761 10 1 0 -3.311255 -0.052633 -0.726085 11 1 0 -2.274555 -1.233350 0.131349 12 1 0 -3.431098 -0.283129 1.045792 13 6 0 2.612559 -0.473536 0.496443 14 1 0 2.457987 -0.339375 1.567805 15 1 0 2.725741 -1.531711 0.278117 16 1 0 3.534276 0.046508 0.231641 17 1 0 -1.067676 0.623032 1.304602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360108 0.000000 3 C 2.380673 1.333229 0.000000 4 H 2.677856 2.114185 1.081154 0.000000 5 H 3.344058 2.089707 1.078954 1.855355 0.000000 6 C 3.112314 3.308990 3.144660 2.762448 3.906678 7 O 2.850594 3.378181 3.272429 2.658752 4.213361 8 H 0.969709 1.927398 2.466046 2.353636 3.532297 9 C 4.408980 4.264651 3.703858 3.240090 4.153338 10 H 4.912668 4.803188 4.058918 3.342287 4.509221 11 H 4.468891 3.994387 3.287818 3.038265 3.477286 12 H 5.145828 5.084551 4.665837 4.295099 5.077276 13 C 2.354074 1.492691 2.503585 3.490375 2.731723 14 H 2.614074 2.128855 3.215054 4.130181 3.496655 15 H 3.292291 2.137925 2.641208 3.719759 2.415338 16 H 2.626430 2.126603 3.199928 4.103843 3.478130 17 H 2.820944 3.023333 3.220518 3.201900 3.936594 6 7 8 9 10 6 C 0.000000 7 O 1.209754 0.000000 8 H 2.499973 1.974086 0.000000 9 C 1.488977 2.389601 3.838665 0.000000 10 H 2.136191 2.562236 4.210154 1.086312 0.000000 11 H 2.102617 3.080550 4.084503 1.092215 1.789982 12 H 2.118886 3.090707 4.611155 1.091349 1.790821 13 C 4.493053 4.732760 3.201807 5.384405 6.063276 14 H 4.458986 4.843574 3.456428 5.396871 6.215168 15 H 4.994200 5.365886 4.034644 5.631471 6.296143 16 H 5.291360 5.336014 3.554716 6.300213 6.912913 17 H 1.103346 1.999706 2.512815 2.209262 3.100623 11 12 13 14 15 11 H 0.000000 12 H 1.754058 0.000000 13 C 4.959284 6.071560 0.000000 14 H 5.025888 5.912443 1.090737 0.000000 15 H 5.011339 6.328898 1.086374 1.776696 0.000000 16 H 5.949001 7.020538 1.090930 1.758590 1.773884 17 H 2.505840 2.544381 3.924247 3.664124 4.481808 16 17 16 H 0.000000 17 H 4.760419 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4239885 1.2708235 1.1301987 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 299.0074047859 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.311915 1.430563 0.022741 2 C 2 1.9255 1.100 1.466696 0.109607 -0.261889 3 C 3 1.9255 1.100 0.696075 -0.569851 -1.111583 4 H 4 1.4430 1.100 -0.103265 -0.094644 -1.663060 5 H 5 1.4430 1.100 0.880691 -1.619767 -1.278128 6 C 6 1.9255 1.100 -1.704114 0.770368 0.415439 7 O 7 1.7500 1.100 -1.504523 1.716304 -0.311797 8 H 8 1.4430 1.100 0.469067 1.757396 -0.328150 9 C 9 1.9255 1.100 -2.758521 -0.255782 0.186761 10 H 10 1.4430 1.100 -3.311255 -0.052633 -0.726085 11 H 11 1.4430 1.100 -2.274555 -1.233350 0.131349 12 H 12 1.4430 1.100 -3.431098 -0.283129 1.045792 13 C 13 1.9255 1.100 2.612559 -0.473536 0.496443 14 H 14 1.4430 1.100 2.457987 -0.339375 1.567805 15 H 15 1.4430 1.100 2.725741 -1.531711 0.278117 16 H 16 1.4430 1.100 3.534276 0.046508 0.231641 17 H 17 1.4430 1.100 -1.067676 0.623032 1.304602 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.44D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000119 -0.002296 -0.001031 Rot= 1.000000 0.000663 0.000566 -0.000102 Ang= 0.10 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5972763. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1398. Iteration 1 A*A^-1 deviation from orthogonality is 3.99D-15 for 1381 1248. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1398. Iteration 1 A^-1*A deviation from orthogonality is 4.33D-15 for 1394 894. Error on total polarization charges = 0.01173 SCF Done: E(RM062X) = -346.966041122 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10938792D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64703 -19.64433 -10.64527 -10.60323 -10.54458 Alpha occ. eigenvalues -- -10.53262 -10.51591 -1.19436 -1.17758 -0.87865 Alpha occ. eigenvalues -- -0.85646 -0.78806 -0.67679 -0.67400 -0.58089 Alpha occ. eigenvalues -- -0.56347 -0.54514 -0.52908 -0.52255 -0.50958 Alpha occ. eigenvalues -- -0.47026 -0.46301 -0.44964 -0.44334 -0.43341 Alpha occ. eigenvalues -- -0.42173 -0.35049 -0.29171 Alpha virt. eigenvalues -- 0.00121 0.01422 0.03024 0.03567 0.03747 Alpha virt. eigenvalues -- 0.05793 0.05982 0.06243 0.07535 0.07860 Alpha virt. eigenvalues -- 0.08500 0.09246 0.10359 0.11104 0.11734 Alpha virt. eigenvalues -- 0.12835 0.13582 0.14488 0.14924 0.15668 Alpha virt. eigenvalues -- 0.16152 0.16537 0.17615 0.18228 0.18800 Alpha virt. eigenvalues -- 0.19916 0.20770 0.21446 0.22054 0.23122 Alpha virt. eigenvalues -- 0.24239 0.24433 0.24923 0.25516 0.26254 Alpha virt. eigenvalues -- 0.26581 0.26934 0.27553 0.27877 0.27964 Alpha virt. eigenvalues -- 0.29218 0.29316 0.29810 0.30124 0.30744 Alpha virt. eigenvalues -- 0.31104 0.31296 0.31659 0.32062 0.33312 Alpha virt. eigenvalues -- 0.33633 0.34276 0.34635 0.35119 0.35863 Alpha virt. eigenvalues -- 0.36248 0.36355 0.37558 0.38097 0.38270 Alpha virt. eigenvalues -- 0.39659 0.40384 0.40920 0.41134 0.41447 Alpha virt. eigenvalues -- 0.42733 0.42943 0.43698 0.44165 0.44996 Alpha virt. eigenvalues -- 0.45115 0.46137 0.46490 0.46863 0.47282 Alpha virt. eigenvalues -- 0.48773 0.48944 0.49898 0.50374 0.51251 Alpha virt. eigenvalues -- 0.51728 0.52034 0.53574 0.54357 0.54532 Alpha virt. eigenvalues -- 0.55864 0.56497 0.58128 0.58527 0.58914 Alpha virt. eigenvalues -- 0.61061 0.62335 0.62917 0.63006 0.64219 Alpha virt. eigenvalues -- 0.65428 0.66037 0.66165 0.67924 0.68334 Alpha virt. eigenvalues -- 0.68891 0.69719 0.70576 0.71483 0.72229 Alpha virt. eigenvalues -- 0.73131 0.74107 0.74758 0.75308 0.75611 Alpha virt. eigenvalues -- 0.75739 0.76507 0.77191 0.78552 0.79175 Alpha virt. eigenvalues -- 0.80181 0.80699 0.81732 0.82287 0.83872 Alpha virt. eigenvalues -- 0.84781 0.86965 0.87490 0.88055 0.89521 Alpha virt. eigenvalues -- 0.91511 0.92977 0.95330 0.97483 0.98510 Alpha virt. eigenvalues -- 0.99948 1.00678 1.02141 1.03349 1.05076 Alpha virt. eigenvalues -- 1.05847 1.06622 1.08446 1.09430 1.09553 Alpha virt. eigenvalues -- 1.11266 1.11947 1.13028 1.16085 1.17311 Alpha virt. eigenvalues -- 1.19520 1.20214 1.21020 1.22389 1.24137 Alpha virt. eigenvalues -- 1.24743 1.26064 1.27163 1.27615 1.29169 Alpha virt. eigenvalues -- 1.30100 1.31272 1.32217 1.34056 1.34469 Alpha virt. eigenvalues -- 1.35825 1.38014 1.38941 1.39972 1.41692 Alpha virt. eigenvalues -- 1.42415 1.45919 1.46633 1.49327 1.51317 Alpha virt. eigenvalues -- 1.54270 1.56167 1.57835 1.58576 1.60779 Alpha virt. eigenvalues -- 1.61271 1.61967 1.64035 1.64566 1.65403 Alpha virt. eigenvalues -- 1.65701 1.66181 1.66867 1.69334 1.70072 Alpha virt. eigenvalues -- 1.72559 1.76788 1.82900 1.84675 1.86959 Alpha virt. eigenvalues -- 1.87689 1.88401 1.90375 1.90794 1.95280 Alpha virt. eigenvalues -- 1.99551 2.00912 2.04050 2.07480 2.08618 Alpha virt. eigenvalues -- 2.09747 2.12971 2.14828 2.17413 2.19271 Alpha virt. eigenvalues -- 2.22374 2.23139 2.27262 2.27925 2.30999 Alpha virt. eigenvalues -- 2.35985 2.40703 2.43639 2.48114 2.50431 Alpha virt. eigenvalues -- 2.55041 2.58093 2.62186 2.66086 2.71247 Alpha virt. eigenvalues -- 2.72956 2.74993 2.77939 2.78575 2.80069 Alpha virt. eigenvalues -- 2.81425 2.82137 2.84620 2.84987 2.86363 Alpha virt. eigenvalues -- 2.88302 2.88821 2.90274 2.91303 2.93614 Alpha virt. eigenvalues -- 2.95832 2.96060 2.97557 2.99068 3.00884 Alpha virt. eigenvalues -- 3.02244 3.02691 3.04768 3.05879 3.06363 Alpha virt. eigenvalues -- 3.06439 3.09347 3.10147 3.12039 3.13528 Alpha virt. eigenvalues -- 3.14696 3.18142 3.20697 3.21708 3.22775 Alpha virt. eigenvalues -- 3.25016 3.25519 3.26306 3.28287 3.28694 Alpha virt. eigenvalues -- 3.31477 3.33292 3.34522 3.35328 3.36981 Alpha virt. eigenvalues -- 3.37774 3.38646 3.42655 3.43948 3.46757 Alpha virt. eigenvalues -- 3.47608 3.48397 3.48690 3.50512 3.52169 Alpha virt. eigenvalues -- 3.52658 3.53525 3.54724 3.55615 3.55965 Alpha virt. eigenvalues -- 3.57559 3.60261 3.61478 3.63366 3.66104 Alpha virt. eigenvalues -- 3.67947 3.68223 3.70462 3.73197 3.73293 Alpha virt. eigenvalues -- 3.75965 3.77561 3.78969 3.84962 3.88240 Alpha virt. eigenvalues -- 3.90052 3.90339 3.91335 3.92573 3.95725 Alpha virt. eigenvalues -- 3.96515 3.98409 3.99626 4.01355 4.02442 Alpha virt. eigenvalues -- 4.03201 4.07508 4.08004 4.09333 4.11061 Alpha virt. eigenvalues -- 4.11209 4.12489 4.12926 4.14085 4.15559 Alpha virt. eigenvalues -- 4.16838 4.18658 4.20345 4.20723 4.22189 Alpha virt. eigenvalues -- 4.25181 4.27421 4.28572 4.31734 4.34767 Alpha virt. eigenvalues -- 4.35437 4.37426 4.39770 4.40433 4.44014 Alpha virt. eigenvalues -- 4.47033 4.52087 4.53493 4.58962 4.62080 Alpha virt. eigenvalues -- 4.64339 4.65053 4.67181 4.69589 4.70386 Alpha virt. eigenvalues -- 4.71295 4.75499 4.76502 4.81593 4.84168 Alpha virt. eigenvalues -- 4.89504 4.91639 4.95540 4.98654 5.00241 Alpha virt. eigenvalues -- 5.04000 5.08726 5.09551 5.09886 5.13216 Alpha virt. eigenvalues -- 5.16602 5.19719 5.22052 5.23582 5.24603 Alpha virt. eigenvalues -- 5.27852 5.30195 5.32290 5.34775 5.35276 Alpha virt. eigenvalues -- 5.38320 5.39370 5.40336 5.44840 5.45689 Alpha virt. eigenvalues -- 5.50255 5.52422 5.57706 5.59035 5.61576 Alpha virt. eigenvalues -- 5.63937 5.67325 5.68863 5.71653 5.72294 Alpha virt. eigenvalues -- 5.84919 5.92313 6.13845 6.21863 6.25826 Alpha virt. eigenvalues -- 6.40392 6.44039 6.61276 6.67635 6.70992 Alpha virt. eigenvalues -- 6.76128 6.83285 6.85955 6.87328 6.93675 Alpha virt. eigenvalues -- 7.09841 7.22032 7.24424 7.48476 7.64442 Alpha virt. eigenvalues -- 23.19360 23.64377 23.72625 23.81625 23.91022 Alpha virt. eigenvalues -- 44.42703 44.57212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.715932 -0.117853 -0.015896 -0.010553 -0.004703 -0.015202 2 C -0.117853 5.917948 -0.353346 -0.063662 -0.046033 0.021683 3 C -0.015896 -0.353346 6.274195 0.383411 0.484454 0.039570 4 H -0.010553 -0.063662 0.383411 0.453034 -0.019579 -0.002727 5 H -0.004703 -0.046033 0.484454 -0.019579 0.493748 -0.002493 6 C -0.015202 0.021683 0.039570 -0.002727 -0.002493 5.226675 7 O 0.004419 0.012932 0.002848 0.013301 -0.000442 0.065531 8 H 0.080614 0.069117 -0.106441 -0.004731 0.002560 0.001812 9 C -0.002794 0.006294 -0.014268 -0.008160 -0.000249 -0.062477 10 H 0.000098 -0.000828 0.001287 0.001202 -0.000005 -0.034620 11 H -0.000469 0.005372 -0.013143 -0.004222 0.000084 -0.043030 12 H 0.000217 -0.001293 0.002347 -0.000019 0.000116 -0.016658 13 C -0.021838 -0.013481 -0.098847 0.006237 -0.009973 -0.003888 14 H 0.010575 -0.067898 0.032528 -0.000217 -0.001677 0.000726 15 H 0.006002 -0.016766 -0.046241 0.000678 -0.011556 -0.001010 16 H -0.012913 -0.046567 -0.018819 0.000648 -0.000506 0.000666 17 H 0.017871 -0.003477 -0.029569 0.002324 0.000444 0.331130 7 8 9 10 11 12 1 O 0.004419 0.080614 -0.002794 0.000098 -0.000469 0.000217 2 C 0.012932 0.069117 0.006294 -0.000828 0.005372 -0.001293 3 C 0.002848 -0.106441 -0.014268 0.001287 -0.013143 0.002347 4 H 0.013301 -0.004731 -0.008160 0.001202 -0.004222 -0.000019 5 H -0.000442 0.002560 -0.000249 -0.000005 0.000084 0.000116 6 C 0.065531 0.001812 -0.062477 -0.034620 -0.043030 -0.016658 7 O 8.657878 -0.055630 -0.024079 -0.013697 0.004310 -0.008836 8 H -0.055630 0.621189 0.009439 0.000131 0.000822 -0.000331 9 C -0.024079 0.009439 5.982993 0.410605 0.389030 0.352151 10 H -0.013697 0.000131 0.410605 0.349471 0.004412 0.026553 11 H 0.004310 0.000822 0.389030 0.004412 0.424615 0.009647 12 H -0.008836 -0.000331 0.352151 0.026553 0.009647 0.313933 13 C 0.000831 -0.023116 -0.001443 0.000001 -0.000160 0.000008 14 H 0.000585 -0.007672 -0.000124 0.000004 -0.000043 -0.000005 15 H -0.000274 -0.002932 -0.000091 -0.000003 -0.000027 0.000003 16 H -0.000074 0.006728 0.000056 -0.000001 -0.000001 -0.000003 17 H -0.029974 0.002061 -0.101041 -0.001569 -0.001580 0.002182 13 14 15 16 17 1 O -0.021838 0.010575 0.006002 -0.012913 0.017871 2 C -0.013481 -0.067898 -0.016766 -0.046567 -0.003477 3 C -0.098847 0.032528 -0.046241 -0.018819 -0.029569 4 H 0.006237 -0.000217 0.000678 0.000648 0.002324 5 H -0.009973 -0.001677 -0.011556 -0.000506 0.000444 6 C -0.003888 0.000726 -0.001010 0.000666 0.331130 7 O 0.000831 0.000585 -0.000274 -0.000074 -0.029974 8 H -0.023116 -0.007672 -0.002932 0.006728 0.002061 9 C -0.001443 -0.000124 -0.000091 0.000056 -0.101041 10 H 0.000001 0.000004 -0.000003 -0.000001 -0.001569 11 H -0.000160 -0.000043 -0.000027 -0.000001 -0.001580 12 H 0.000008 -0.000005 0.000003 -0.000003 0.002182 13 C 5.988181 0.409677 0.415191 0.424233 0.004653 14 H 0.409677 0.372564 0.007836 0.009343 -0.001846 15 H 0.415191 0.007836 0.362936 0.017215 0.000601 16 H 0.424233 0.009343 0.017215 0.354980 0.000081 17 H 0.004653 -0.001846 0.000601 0.000081 0.546134 Mulliken charges: 1 1 O -0.633507 2 C 0.697857 3 C -0.524071 4 H 0.253035 5 H 0.115809 6 C 0.494313 7 O -0.629629 8 H 0.406382 9 C -0.935843 10 H 0.256959 11 H 0.224384 12 H 0.319988 13 C -1.076265 14 H 0.235643 15 H 0.268436 16 H 0.264934 17 H 0.261574 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.227125 2 C 0.697857 3 C -0.155226 6 C 0.755888 7 O -0.629629 9 C -0.134512 13 C -0.307252 Electronic spatial extent (au): = 1122.6891 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9939 Y= -3.1716 Z= 1.6363 Tot= 4.0880 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8290 YY= -49.0774 ZZ= -43.8930 XY= 0.1989 XZ= -1.6765 YZ= 0.8620 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1041 YY= -5.1443 ZZ= 0.0401 XY= 0.1989 XZ= -1.6765 YZ= 0.8620 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.2817 YYY= -52.0771 ZZZ= 14.0981 XYY= 2.7522 XXY= -25.2307 XXZ= 12.1302 XZZ= -6.5519 YZZ= -12.7449 YYZ= 2.5025 XYZ= -3.9814 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -955.6439 YYYY= -303.2467 ZZZZ= -154.1393 XXXY= 50.8511 XXXZ= -5.5443 YYYX= 51.8977 YYYZ= -1.0597 ZZZX= 10.1584 ZZZY= -4.3845 XXYY= -242.2093 XXZZ= -194.8331 YYZZ= -75.2253 XXYZ= 2.1330 YYXZ= -6.7578 ZZXY= 16.6302 N-N= 2.990074047859D+02 E-N=-1.408464013778D+03 KE= 3.453080409501D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.562 6.281 88.168 7.504 1.581 82.913 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000046268 -0.000058725 0.000059533 2 6 0.000026305 -0.000011318 0.000004811 3 6 0.000107633 -0.000011599 -0.000025183 4 1 0.000082200 -0.000034013 -0.000033663 5 1 0.000151992 0.000022027 -0.000075919 6 6 -0.000036179 -0.000018060 -0.000102753 7 8 -0.000006558 -0.000109719 -0.000099641 8 1 -0.000025253 -0.000055825 0.000035534 9 6 -0.000119976 0.000066906 0.000060507 10 1 -0.000181237 0.000081284 0.000151926 11 1 -0.000191158 0.000039810 -0.000012774 12 1 0.000024497 0.000075071 0.000089476 13 6 0.000062080 0.000005076 0.000024230 14 1 0.000008923 -0.000065055 0.000000716 15 1 0.000112577 0.000052944 -0.000032940 16 1 0.000003002 0.000065892 0.000085090 17 1 0.000027422 -0.000044696 -0.000128949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191158 RMS 0.000075907 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt149 Step number 1 out of a maximum of 40 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 5.59547 # OF POINTS ALONG THE PATH = 149 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.308185 1.427178 0.029380 2 6 0 1.470418 0.108284 -0.260608 3 6 0 0.705408 -0.571453 -1.115186 4 1 0 -0.095029 -0.098035 -1.666556 5 1 0 0.896111 -1.619608 -1.286042 6 6 0 -1.705882 0.767667 0.408319 7 8 0 -1.504021 1.709247 -0.323991 8 1 0 0.465809 1.752030 -0.324858 9 6 0 -2.769990 -0.251006 0.191485 10 1 0 -3.332228 -0.043892 -0.714691 11 1 0 -2.292582 -1.231536 0.129457 12 1 0 -3.432278 -0.275251 1.058617 13 6 0 2.617199 -0.472442 0.498226 14 1 0 2.458374 -0.345196 1.569847 15 1 0 2.737185 -1.528755 0.274400 16 1 0 3.536766 0.054417 0.239350 17 1 0 -1.063446 0.618351 1.292851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360109 0.000000 3 C 2.380734 1.333261 0.000000 4 H 2.677962 2.114209 1.081126 0.000000 5 H 3.344106 2.089725 1.078976 1.855353 0.000000 6 C 3.108560 3.312270 3.150973 2.765754 3.916671 7 O 2.848321 3.378519 3.272484 2.655938 4.215145 8 H 0.969851 1.927504 2.465886 2.353175 3.532276 9 C 4.412946 4.279549 3.726724 3.260543 4.182877 10 H 4.924543 4.826465 4.091604 3.374677 4.548426 11 H 4.477086 4.013408 3.312521 3.056098 3.510271 12 H 5.140971 5.091550 4.683332 4.312217 5.102909 13 C 2.354122 1.492708 2.503567 3.490364 2.731620 14 H 2.614820 2.128912 3.214573 4.129801 3.495839 15 H 3.292357 2.137949 2.641116 3.719638 2.415116 16 H 2.625859 2.126653 3.200479 4.104346 3.478827 17 H 2.806277 3.015605 3.216072 3.195174 3.936879 6 7 8 9 10 6 C 0.000000 7 O 1.209793 0.000000 8 H 2.494546 1.970294 0.000000 9 C 1.488972 2.389767 3.840463 0.000000 10 H 2.136535 2.562905 4.219288 1.086353 0.000000 11 H 2.102092 3.078254 4.088617 1.092339 1.789958 12 H 2.119200 3.093221 4.606403 1.091390 1.791133 13 C 4.498331 4.735004 3.202221 5.400457 6.086913 14 H 4.464150 4.848498 3.458118 5.407823 6.232252 15 H 5.003232 5.369409 4.035072 5.654069 6.326207 16 H 5.293641 5.335292 3.554011 6.314329 6.935628 17 H 1.103366 1.999585 2.498165 2.209317 3.100994 11 12 13 14 15 11 H 0.000000 12 H 1.754060 0.000000 13 C 4.981784 6.078577 0.000000 14 H 5.043006 5.913208 1.090774 0.000000 15 H 5.040625 6.344174 1.086413 1.776718 0.000000 16 H 5.970515 7.024774 1.090962 1.758647 1.773977 17 H 2.507258 2.542588 3.920256 3.661743 4.482421 16 17 16 H 0.000000 17 H 4.752876 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4373293 1.2651727 1.1276287 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 298.8910553060 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.308185 1.427178 0.029380 2 C 2 1.9255 1.100 1.470418 0.108284 -0.260608 3 C 3 1.9255 1.100 0.705408 -0.571453 -1.115186 4 H 4 1.4430 1.100 -0.095029 -0.098035 -1.666556 5 H 5 1.4430 1.100 0.896111 -1.619608 -1.286042 6 C 6 1.9255 1.100 -1.705882 0.767667 0.408319 7 O 7 1.7500 1.100 -1.504021 1.709247 -0.323991 8 H 8 1.4430 1.100 0.465809 1.752030 -0.324858 9 C 9 1.9255 1.100 -2.769990 -0.251006 0.191485 10 H 10 1.4430 1.100 -3.332228 -0.043892 -0.714691 11 H 11 1.4430 1.100 -2.292582 -1.231536 0.129457 12 H 12 1.4430 1.100 -3.432278 -0.275251 1.058617 13 C 13 1.9255 1.100 2.617199 -0.472442 0.498226 14 H 14 1.4430 1.100 2.458374 -0.345196 1.569847 15 H 15 1.4430 1.100 2.737185 -1.528755 0.274400 16 H 16 1.4430 1.100 3.536766 0.054417 0.239350 17 H 17 1.4430 1.100 -1.063446 0.618351 1.292851 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.45D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000003 -0.002279 -0.000956 Rot= 1.000000 0.000639 0.000534 -0.000101 Ang= 0.10 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5955843. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1393. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1399 1245. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1393. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1377 1017. Error on total polarization charges = 0.01173 SCF Done: E(RM062X) = -346.966093268 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10669740D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64691 -19.64454 -10.64536 -10.60316 -10.54471 Alpha occ. eigenvalues -- -10.53259 -10.51583 -1.19453 -1.17747 -0.87856 Alpha occ. eigenvalues -- -0.85656 -0.78798 -0.67688 -0.67395 -0.58103 Alpha occ. eigenvalues -- -0.56340 -0.54501 -0.52922 -0.52252 -0.50961 Alpha occ. eigenvalues -- -0.47035 -0.46293 -0.44962 -0.44327 -0.43343 Alpha occ. eigenvalues -- -0.42173 -0.35066 -0.29162 Alpha virt. eigenvalues -- 0.00113 0.01419 0.03022 0.03575 0.03750 Alpha virt. eigenvalues -- 0.05791 0.05967 0.06263 0.07530 0.07868 Alpha virt. eigenvalues -- 0.08515 0.09237 0.10352 0.11125 0.11734 Alpha virt. eigenvalues -- 0.12868 0.13576 0.14492 0.14935 0.15677 Alpha virt. eigenvalues -- 0.16127 0.16526 0.17608 0.18207 0.18769 Alpha virt. eigenvalues -- 0.19952 0.20777 0.21470 0.22035 0.23160 Alpha virt. eigenvalues -- 0.24234 0.24415 0.24895 0.25508 0.26235 Alpha virt. eigenvalues -- 0.26560 0.26937 0.27552 0.27860 0.27946 Alpha virt. eigenvalues -- 0.29172 0.29313 0.29823 0.30137 0.30715 Alpha virt. eigenvalues -- 0.31093 0.31281 0.31663 0.32097 0.33296 Alpha virt. eigenvalues -- 0.33615 0.34281 0.34597 0.35103 0.35844 Alpha virt. eigenvalues -- 0.36235 0.36322 0.37499 0.38062 0.38294 Alpha virt. eigenvalues -- 0.39686 0.40371 0.40919 0.41140 0.41426 Alpha virt. eigenvalues -- 0.42765 0.42915 0.43722 0.44128 0.44924 Alpha virt. eigenvalues -- 0.45136 0.46085 0.46525 0.46831 0.47322 Alpha virt. eigenvalues -- 0.48750 0.48924 0.49865 0.50368 0.51213 Alpha virt. eigenvalues -- 0.51831 0.52039 0.53551 0.54358 0.54522 Alpha virt. eigenvalues -- 0.55829 0.56453 0.58102 0.58569 0.58997 Alpha virt. eigenvalues -- 0.60983 0.62459 0.62890 0.62944 0.64221 Alpha virt. eigenvalues -- 0.65402 0.65943 0.66076 0.67956 0.68298 Alpha virt. eigenvalues -- 0.68915 0.69692 0.70570 0.71483 0.72168 Alpha virt. eigenvalues -- 0.73139 0.74100 0.74759 0.75338 0.75591 Alpha virt. eigenvalues -- 0.75772 0.76458 0.77260 0.78517 0.79151 Alpha virt. eigenvalues -- 0.80206 0.80714 0.81798 0.82365 0.83801 Alpha virt. eigenvalues -- 0.84698 0.87089 0.87473 0.88130 0.89388 Alpha virt. eigenvalues -- 0.91476 0.92838 0.95362 0.97539 0.98512 Alpha virt. eigenvalues -- 0.99955 1.00669 1.02081 1.03260 1.04998 Alpha virt. eigenvalues -- 1.05866 1.06663 1.08404 1.09251 1.09575 Alpha virt. eigenvalues -- 1.11280 1.11943 1.13016 1.16073 1.17202 Alpha virt. eigenvalues -- 1.19556 1.20203 1.21018 1.22326 1.24178 Alpha virt. eigenvalues -- 1.24688 1.26077 1.27019 1.27560 1.29236 Alpha virt. eigenvalues -- 1.30073 1.31252 1.32137 1.33930 1.34502 Alpha virt. eigenvalues -- 1.35691 1.37942 1.38804 1.39934 1.41779 Alpha virt. eigenvalues -- 1.42491 1.45895 1.46673 1.49391 1.51326 Alpha virt. eigenvalues -- 1.54297 1.56112 1.57745 1.58440 1.60658 Alpha virt. eigenvalues -- 1.61307 1.62011 1.64115 1.64630 1.65395 Alpha virt. eigenvalues -- 1.65631 1.66149 1.66802 1.69282 1.70036 Alpha virt. eigenvalues -- 1.72533 1.76689 1.82931 1.84500 1.87005 Alpha virt. eigenvalues -- 1.87574 1.88465 1.90310 1.90733 1.95178 Alpha virt. eigenvalues -- 1.99682 2.00807 2.03932 2.07481 2.08533 Alpha virt. eigenvalues -- 2.09837 2.12988 2.14812 2.17475 2.19151 Alpha virt. eigenvalues -- 2.22257 2.23316 2.27208 2.27875 2.31033 Alpha virt. eigenvalues -- 2.35991 2.40738 2.43675 2.48096 2.50447 Alpha virt. eigenvalues -- 2.55079 2.58057 2.62267 2.66145 2.71112 Alpha virt. eigenvalues -- 2.72941 2.74873 2.77955 2.78588 2.80057 Alpha virt. eigenvalues -- 2.81414 2.82143 2.84565 2.84953 2.86339 Alpha virt. eigenvalues -- 2.88305 2.88819 2.90345 2.91338 2.93617 Alpha virt. eigenvalues -- 2.95763 2.95988 2.97547 2.99028 3.00934 Alpha virt. eigenvalues -- 3.02253 3.02622 3.04804 3.05937 3.06337 Alpha virt. eigenvalues -- 3.06435 3.09354 3.10076 3.12013 3.13438 Alpha virt. eigenvalues -- 3.14673 3.18098 3.20671 3.21705 3.22795 Alpha virt. eigenvalues -- 3.25057 3.25495 3.26197 3.28263 3.28679 Alpha virt. eigenvalues -- 3.31361 3.33153 3.34637 3.35313 3.36941 Alpha virt. eigenvalues -- 3.37685 3.38777 3.42555 3.43887 3.46803 Alpha virt. eigenvalues -- 3.47619 3.48405 3.48670 3.50489 3.52140 Alpha virt. eigenvalues -- 3.52617 3.53534 3.54758 3.55568 3.55850 Alpha virt. eigenvalues -- 3.57539 3.60448 3.61476 3.63250 3.66045 Alpha virt. eigenvalues -- 3.67910 3.68235 3.70442 3.73112 3.73354 Alpha virt. eigenvalues -- 3.75924 3.77483 3.78976 3.84949 3.88247 Alpha virt. eigenvalues -- 3.90003 3.90364 3.91339 3.92548 3.95606 Alpha virt. eigenvalues -- 3.96508 3.98318 3.99556 4.01276 4.02488 Alpha virt. eigenvalues -- 4.03157 4.07469 4.08028 4.09373 4.10991 Alpha virt. eigenvalues -- 4.11162 4.12588 4.12903 4.14161 4.15576 Alpha virt. eigenvalues -- 4.16826 4.18653 4.20303 4.20598 4.21994 Alpha virt. eigenvalues -- 4.25230 4.27377 4.28446 4.31672 4.34691 Alpha virt. eigenvalues -- 4.35430 4.37471 4.39601 4.40424 4.44018 Alpha virt. eigenvalues -- 4.47038 4.52061 4.53514 4.58974 4.62075 Alpha virt. eigenvalues -- 4.64273 4.65136 4.67209 4.69452 4.70405 Alpha virt. eigenvalues -- 4.71324 4.75484 4.76458 4.81606 4.84146 Alpha virt. eigenvalues -- 4.89514 4.91574 4.95553 4.98626 5.00248 Alpha virt. eigenvalues -- 5.04014 5.08787 5.09600 5.09861 5.13210 Alpha virt. eigenvalues -- 5.16569 5.19697 5.21904 5.23569 5.24504 Alpha virt. eigenvalues -- 5.27863 5.30148 5.32239 5.34753 5.35480 Alpha virt. eigenvalues -- 5.38339 5.39413 5.40351 5.44751 5.45731 Alpha virt. eigenvalues -- 5.50294 5.52370 5.57743 5.58979 5.61538 Alpha virt. eigenvalues -- 5.63922 5.67278 5.68860 5.71589 5.72314 Alpha virt. eigenvalues -- 5.84914 5.92357 6.13783 6.21806 6.25840 Alpha virt. eigenvalues -- 6.40371 6.43956 6.61129 6.67610 6.71329 Alpha virt. eigenvalues -- 6.76200 6.83323 6.85930 6.87305 6.93710 Alpha virt. eigenvalues -- 7.09891 7.22049 7.24451 7.48563 7.64490 Alpha virt. eigenvalues -- 23.19354 23.64270 23.72599 23.81506 23.90985 Alpha virt. eigenvalues -- 44.42494 44.57302 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.715804 -0.114771 -0.019063 -0.010764 -0.004777 -0.016607 2 C -0.114771 5.906641 -0.338201 -0.065425 -0.045398 0.023111 3 C -0.019063 -0.338201 6.250403 0.387166 0.482488 0.039996 4 H -0.010764 -0.065425 0.387166 0.455888 -0.020464 -0.002890 5 H -0.004777 -0.045398 0.482488 -0.020464 0.495305 -0.002609 6 C -0.016607 0.023111 0.039996 -0.002890 -0.002609 5.225518 7 O 0.004502 0.012046 0.004392 0.013370 -0.000465 0.066366 8 H 0.080960 0.067025 -0.104710 -0.004760 0.002676 0.001609 9 C -0.002770 0.007036 -0.015829 -0.008047 -0.000227 -0.062387 10 H 0.000083 -0.000777 0.001206 0.001197 -0.000002 -0.035601 11 H -0.000428 0.005017 -0.011711 -0.004103 0.000108 -0.041106 12 H 0.000223 -0.001265 0.002261 -0.000003 0.000105 -0.017369 13 C -0.021655 -0.017244 -0.095031 0.006098 -0.009839 -0.004215 14 H 0.010399 -0.067467 0.031594 -0.000202 -0.001754 0.000880 15 H 0.006157 -0.017147 -0.046074 0.000694 -0.011578 -0.001047 16 H -0.013144 -0.045830 -0.018678 0.000634 -0.000410 0.000617 17 H 0.019064 -0.004632 -0.029913 0.002317 0.000524 0.329587 7 8 9 10 11 12 1 O 0.004502 0.080960 -0.002770 0.000083 -0.000428 0.000223 2 C 0.012046 0.067025 0.007036 -0.000777 0.005017 -0.001265 3 C 0.004392 -0.104710 -0.015829 0.001206 -0.011711 0.002261 4 H 0.013370 -0.004760 -0.008047 0.001197 -0.004103 -0.000003 5 H -0.000465 0.002676 -0.000227 -0.000002 0.000108 0.000105 6 C 0.066366 0.001609 -0.062387 -0.035601 -0.041106 -0.017369 7 O 8.659157 -0.057015 -0.025407 -0.013281 0.004109 -0.008933 8 H -0.057015 0.622261 0.009644 0.000149 0.000755 -0.000318 9 C -0.025407 0.009644 5.981798 0.410410 0.388008 0.354370 10 H -0.013281 0.000149 0.410410 0.350051 0.004621 0.026398 11 H 0.004109 0.000755 0.388008 0.004621 0.423209 0.009477 12 H -0.008933 -0.000318 0.354370 0.026398 0.009477 0.315577 13 C 0.000823 -0.023626 -0.001410 0.000004 -0.000181 0.000014 14 H 0.000589 -0.007517 -0.000133 0.000002 -0.000031 -0.000006 15 H -0.000270 -0.002999 -0.000080 -0.000002 -0.000030 0.000004 16 H -0.000082 0.006762 0.000054 -0.000001 -0.000002 -0.000003 17 H -0.030213 0.002042 -0.101240 -0.001296 -0.001537 0.001783 13 14 15 16 17 1 O -0.021655 0.010399 0.006157 -0.013144 0.019064 2 C -0.017244 -0.067467 -0.017147 -0.045830 -0.004632 3 C -0.095031 0.031594 -0.046074 -0.018678 -0.029913 4 H 0.006098 -0.000202 0.000694 0.000634 0.002317 5 H -0.009839 -0.001754 -0.011578 -0.000410 0.000524 6 C -0.004215 0.000880 -0.001047 0.000617 0.329587 7 O 0.000823 0.000589 -0.000270 -0.000082 -0.030213 8 H -0.023626 -0.007517 -0.002999 0.006762 0.002042 9 C -0.001410 -0.000133 -0.000080 0.000054 -0.101240 10 H 0.000004 0.000002 -0.000002 -0.000001 -0.001296 11 H -0.000181 -0.000031 -0.000030 -0.000002 -0.001537 12 H 0.000014 -0.000006 0.000004 -0.000003 0.001783 13 C 5.988107 0.410416 0.415068 0.423735 0.004708 14 H 0.410416 0.372187 0.007981 0.009310 -0.001949 15 H 0.415068 0.007981 0.363002 0.017155 0.000619 16 H 0.423735 0.009310 0.017155 0.355033 0.000124 17 H 0.004708 -0.001949 0.000619 0.000124 0.550668 Mulliken charges: 1 1 O -0.633214 2 C 0.697280 3 C -0.520299 4 H 0.249291 5 H 0.116316 6 C 0.496148 7 O -0.629686 8 H 0.407062 9 C -0.933790 10 H 0.256839 11 H 0.223828 12 H 0.317681 13 C -1.075773 14 H 0.235701 15 H 0.268546 16 H 0.264725 17 H 0.259344 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.226152 2 C 0.697280 3 C -0.154692 6 C 0.755492 7 O -0.629686 9 C -0.135442 13 C -0.306801 Electronic spatial extent (au): = 1125.1575 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0089 Y= -3.1566 Z= 1.6461 Tot= 4.0877 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7511 YY= -49.0422 ZZ= -43.9242 XY= 0.1758 XZ= -1.7118 YZ= 0.8901 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1547 YY= -5.1364 ZZ= -0.0183 XY= 0.1758 XZ= -1.7118 YZ= 0.8901 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.4787 YYY= -51.7819 ZZZ= 14.2244 XYY= 2.6835 XXY= -25.1011 XXZ= 12.2232 XZZ= -6.5419 YZZ= -12.7817 YYZ= 2.5754 XYZ= -4.0215 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -959.5303 YYYY= -301.5433 ZZZZ= -154.6899 XXXY= 51.1230 XXXZ= -5.5592 YYYX= 52.0121 YYYZ= -0.7200 ZZZX= 9.8901 ZZZY= -4.2053 XXYY= -242.3825 XXZZ= -195.7875 YYZZ= -75.1058 XXYZ= 2.2563 YYXZ= -6.9587 ZZXY= 16.7308 N-N= 2.988910553060D+02 E-N=-1.408231453428D+03 KE= 3.453072005166D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.511 6.245 88.081 7.477 1.605 83.043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000050165 -0.000080239 0.000042051 2 6 0.000017022 -0.000008499 -0.000006766 3 6 0.000121972 -0.000007519 -0.000012434 4 1 0.000080298 -0.000036187 -0.000032151 5 1 0.000145579 0.000037980 -0.000065183 6 6 -0.000052254 -0.000026224 -0.000119193 7 8 -0.000016498 -0.000132877 -0.000069620 8 1 -0.000017273 -0.000056356 0.000028801 9 6 -0.000116080 0.000078265 0.000072676 10 1 -0.000144850 0.000085050 0.000185189 11 1 -0.000214258 0.000065179 -0.000007355 12 1 0.000056462 0.000074647 0.000043030 13 6 0.000076652 0.000001634 0.000029992 14 1 0.000014807 -0.000061846 -0.000018356 15 1 0.000106978 0.000077936 -0.000020827 16 1 -0.000018850 0.000050755 0.000089659 17 1 0.000010458 -0.000061700 -0.000139514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214258 RMS 0.000078998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt150 Step number 1 out of a maximum of 40 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 5.69542 # OF POINTS ALONG THE PATH = 150 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.304580 1.423822 0.035411 2 6 0 1.474249 0.106992 -0.259498 3 6 0 0.714838 -0.573129 -1.118755 4 1 0 -0.086696 -0.101594 -1.670097 5 1 0 0.911500 -1.619521 -1.293579 6 6 0 -1.707576 0.764475 0.401453 7 8 0 -1.503551 1.702145 -0.335270 8 1 0 0.462703 1.746604 -0.322250 9 6 0 -2.781559 -0.246062 0.196151 10 1 0 -3.352769 -0.034430 -0.703313 11 1 0 -2.311519 -1.229803 0.127640 12 1 0 -3.433672 -0.266915 1.071010 13 6 0 2.621874 -0.471146 0.500062 14 1 0 2.458856 -0.350459 1.571814 15 1 0 2.748563 -1.525584 0.271169 16 1 0 3.539253 0.062272 0.246982 17 1 0 -1.059075 0.612333 1.281068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360074 0.000000 3 C 2.380695 1.333264 0.000000 4 H 2.677928 2.114201 1.081101 0.000000 5 H 3.344049 2.089702 1.078969 1.855333 0.000000 6 C 3.105126 3.315592 3.157263 2.769233 3.926338 7 O 2.846132 3.378986 3.272915 2.653812 4.217142 8 H 0.969982 1.927560 2.465594 2.352523 3.532094 9 C 4.417113 4.294668 3.749766 3.281165 4.212407 10 H 4.935900 4.849441 4.124102 3.406819 4.587474 11 H 4.486246 4.033477 3.338197 3.074826 3.543952 12 H 5.136349 5.098799 4.700955 4.329347 5.128483 13 C 2.354159 1.492721 2.503548 3.490344 2.731536 14 H 2.615523 2.128947 3.214085 4.129377 3.495040 15 H 3.292365 2.137940 2.641040 3.719536 2.414966 16 H 2.625328 2.126679 3.200983 4.104820 3.479488 17 H 2.792318 3.007731 3.211112 3.188195 3.936133 6 7 8 9 10 6 C 0.000000 7 O 1.209799 0.000000 8 H 2.489666 1.966800 0.000000 9 C 1.488884 2.389817 3.842486 0.000000 10 H 2.136683 2.563348 4.227897 1.086326 0.000000 11 H 2.101634 3.076267 4.093618 1.092419 1.789861 12 H 2.119311 3.095188 4.601866 1.091359 1.791317 13 C 4.503401 4.737098 3.202596 5.416651 6.110252 14 H 4.469002 4.852919 3.459737 5.418977 6.249085 15 H 5.011838 5.372753 4.035408 5.676712 6.356053 16 H 5.295863 5.334611 3.553330 6.328533 6.957900 17 H 1.103369 1.999449 2.484554 2.209262 3.101145 11 12 13 14 15 11 H 0.000000 12 H 1.753947 0.000000 13 C 5.005259 6.085830 0.000000 14 H 5.061162 5.914362 1.090776 0.000000 15 H 5.070751 6.359562 1.086408 1.776662 0.000000 16 H 5.992932 7.029159 1.090948 1.758631 1.773996 17 H 2.508481 2.540849 3.915773 3.658872 4.482042 16 17 16 H 0.000000 17 H 4.745158 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4510049 1.2594898 1.1250160 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 298.7766718103 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.304580 1.423822 0.035411 2 C 2 1.9255 1.100 1.474249 0.106992 -0.259498 3 C 3 1.9255 1.100 0.714838 -0.573129 -1.118755 4 H 4 1.4430 1.100 -0.086696 -0.101594 -1.670097 5 H 5 1.4430 1.100 0.911500 -1.619521 -1.293579 6 C 6 1.9255 1.100 -1.707576 0.764475 0.401453 7 O 7 1.7500 1.100 -1.503551 1.702145 -0.335270 8 H 8 1.4430 1.100 0.462703 1.746604 -0.322250 9 C 9 1.9255 1.100 -2.781559 -0.246062 0.196151 10 H 10 1.4430 1.100 -3.352769 -0.034430 -0.703313 11 H 11 1.4430 1.100 -2.311519 -1.229803 0.127640 12 H 12 1.4430 1.100 -3.433672 -0.266915 1.071010 13 C 13 1.9255 1.100 2.621874 -0.471146 0.500062 14 H 14 1.4430 1.100 2.458856 -0.350459 1.571814 15 H 15 1.4430 1.100 2.748563 -1.525584 0.271169 16 H 16 1.4430 1.100 3.539253 0.062272 0.246982 17 H 17 1.4430 1.100 -1.059075 0.612333 1.281068 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.47D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000076 -0.002312 -0.000882 Rot= 1.000000 0.000627 0.000497 -0.000108 Ang= 0.09 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5955843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1389. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1378 1246. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1389. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1409 1177. Error on total polarization charges = 0.01173 SCF Done: E(RM062X) = -346.966144359 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10389717D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64679 -19.64474 -10.64543 -10.60308 -10.54481 Alpha occ. eigenvalues -- -10.53256 -10.51573 -1.19469 -1.17737 -0.87848 Alpha occ. eigenvalues -- -0.85668 -0.78791 -0.67697 -0.67390 -0.58118 Alpha occ. eigenvalues -- -0.56334 -0.54488 -0.52936 -0.52250 -0.50965 Alpha occ. eigenvalues -- -0.47045 -0.46286 -0.44960 -0.44320 -0.43345 Alpha occ. eigenvalues -- -0.42174 -0.35082 -0.29153 Alpha virt. eigenvalues -- 0.00108 0.01417 0.03019 0.03583 0.03753 Alpha virt. eigenvalues -- 0.05789 0.05953 0.06283 0.07526 0.07875 Alpha virt. eigenvalues -- 0.08530 0.09229 0.10345 0.11145 0.11734 Alpha virt. eigenvalues -- 0.12901 0.13568 0.14493 0.14946 0.15687 Alpha virt. eigenvalues -- 0.16100 0.16517 0.17602 0.18191 0.18736 Alpha virt. eigenvalues -- 0.19988 0.20777 0.21500 0.22017 0.23197 Alpha virt. eigenvalues -- 0.24230 0.24399 0.24863 0.25505 0.26215 Alpha virt. eigenvalues -- 0.26541 0.26941 0.27550 0.27843 0.27933 Alpha virt. eigenvalues -- 0.29123 0.29306 0.29841 0.30150 0.30685 Alpha virt. eigenvalues -- 0.31081 0.31264 0.31672 0.32136 0.33272 Alpha virt. eigenvalues -- 0.33603 0.34284 0.34563 0.35091 0.35824 Alpha virt. eigenvalues -- 0.36216 0.36303 0.37446 0.38031 0.38321 Alpha virt. eigenvalues -- 0.39709 0.40360 0.40917 0.41139 0.41405 Alpha virt. eigenvalues -- 0.42792 0.42888 0.43748 0.44092 0.44850 Alpha virt. eigenvalues -- 0.45160 0.46036 0.46559 0.46801 0.47362 Alpha virt. eigenvalues -- 0.48719 0.48905 0.49837 0.50360 0.51181 Alpha virt. eigenvalues -- 0.51941 0.52043 0.53531 0.54357 0.54526 Alpha virt. eigenvalues -- 0.55790 0.56412 0.58073 0.58608 0.59085 Alpha virt. eigenvalues -- 0.60894 0.62587 0.62797 0.62941 0.64211 Alpha virt. eigenvalues -- 0.65348 0.65851 0.66025 0.67979 0.68265 Alpha virt. eigenvalues -- 0.68942 0.69665 0.70568 0.71485 0.72104 Alpha virt. eigenvalues -- 0.73150 0.74082 0.74769 0.75355 0.75570 Alpha virt. eigenvalues -- 0.75807 0.76401 0.77335 0.78489 0.79136 Alpha virt. eigenvalues -- 0.80227 0.80734 0.81859 0.82446 0.83732 Alpha virt. eigenvalues -- 0.84610 0.87181 0.87467 0.88214 0.89262 Alpha virt. eigenvalues -- 0.91455 0.92699 0.95390 0.97597 0.98513 Alpha virt. eigenvalues -- 0.99960 1.00652 1.02017 1.03161 1.04931 Alpha virt. eigenvalues -- 1.05888 1.06705 1.08364 1.09061 1.09618 Alpha virt. eigenvalues -- 1.11284 1.11947 1.13018 1.16056 1.17090 Alpha virt. eigenvalues -- 1.19595 1.20185 1.21026 1.22263 1.24219 Alpha virt. eigenvalues -- 1.24637 1.26098 1.26874 1.27512 1.29295 Alpha virt. eigenvalues -- 1.30048 1.31218 1.32083 1.33828 1.34533 Alpha virt. eigenvalues -- 1.35562 1.37876 1.38677 1.39902 1.41859 Alpha virt. eigenvalues -- 1.42567 1.45873 1.46716 1.49454 1.51327 Alpha virt. eigenvalues -- 1.54319 1.56051 1.57665 1.58307 1.60514 Alpha virt. eigenvalues -- 1.61332 1.62073 1.64185 1.64694 1.65391 Alpha virt. eigenvalues -- 1.65582 1.66131 1.66743 1.69231 1.70004 Alpha virt. eigenvalues -- 1.72519 1.76597 1.82967 1.84333 1.87050 Alpha virt. eigenvalues -- 1.87457 1.88537 1.90234 1.90687 1.95074 Alpha virt. eigenvalues -- 1.99808 2.00697 2.03818 2.07477 2.08447 Alpha virt. eigenvalues -- 2.09941 2.12994 2.14799 2.17541 2.19032 Alpha virt. eigenvalues -- 2.22139 2.23498 2.27146 2.27840 2.31065 Alpha virt. eigenvalues -- 2.35997 2.40773 2.43708 2.48077 2.50467 Alpha virt. eigenvalues -- 2.55103 2.58028 2.62347 2.66199 2.70981 Alpha virt. eigenvalues -- 2.72932 2.74759 2.77949 2.78626 2.80040 Alpha virt. eigenvalues -- 2.81396 2.82146 2.84516 2.84920 2.86327 Alpha virt. eigenvalues -- 2.88309 2.88824 2.90408 2.91378 2.93628 Alpha virt. eigenvalues -- 2.95702 2.95948 2.97538 2.98998 3.00985 Alpha virt. eigenvalues -- 3.02253 3.02566 3.04825 3.05983 3.06326 Alpha virt. eigenvalues -- 3.06442 3.09352 3.10022 3.11981 3.13356 Alpha virt. eigenvalues -- 3.14658 3.18036 3.20642 3.21717 3.22819 Alpha virt. eigenvalues -- 3.25100 3.25475 3.26101 3.28237 3.28668 Alpha virt. eigenvalues -- 3.31255 3.33035 3.34725 3.35343 3.36863 Alpha virt. eigenvalues -- 3.37620 3.38917 3.42459 3.43828 3.46850 Alpha virt. eigenvalues -- 3.47637 3.48413 3.48649 3.50470 3.52088 Alpha virt. eigenvalues -- 3.52610 3.53538 3.54791 3.55506 3.55762 Alpha virt. eigenvalues -- 3.57524 3.60644 3.61486 3.63142 3.65994 Alpha virt. eigenvalues -- 3.67868 3.68258 3.70417 3.73026 3.73419 Alpha virt. eigenvalues -- 3.75885 3.77394 3.78996 3.84965 3.88257 Alpha virt. eigenvalues -- 3.89952 3.90391 3.91354 3.92537 3.95490 Alpha virt. eigenvalues -- 3.96506 3.98247 3.99487 4.01194 4.02503 Alpha virt. eigenvalues -- 4.03145 4.07433 4.08052 4.09411 4.10891 Alpha virt. eigenvalues -- 4.11136 4.12682 4.12890 4.14241 4.15603 Alpha virt. eigenvalues -- 4.16815 4.18660 4.20220 4.20534 4.21823 Alpha virt. eigenvalues -- 4.25289 4.27336 4.28334 4.31607 4.34617 Alpha virt. eigenvalues -- 4.35432 4.37517 4.39462 4.40440 4.44024 Alpha virt. eigenvalues -- 4.47051 4.52046 4.53541 4.58992 4.62072 Alpha virt. eigenvalues -- 4.64198 4.65258 4.67233 4.69334 4.70429 Alpha virt. eigenvalues -- 4.71360 4.75476 4.76428 4.81623 4.84133 Alpha virt. eigenvalues -- 4.89526 4.91523 4.95577 4.98603 5.00263 Alpha virt. eigenvalues -- 5.04042 5.08847 5.09649 5.09843 5.13207 Alpha virt. eigenvalues -- 5.16554 5.19688 5.21768 5.23570 5.24431 Alpha virt. eigenvalues -- 5.27882 5.30120 5.32199 5.34743 5.35679 Alpha virt. eigenvalues -- 5.38371 5.39469 5.40377 5.44687 5.45778 Alpha virt. eigenvalues -- 5.50339 5.52339 5.57782 5.58932 5.61507 Alpha virt. eigenvalues -- 5.63915 5.67251 5.68865 5.71534 5.72343 Alpha virt. eigenvalues -- 5.84924 5.92405 6.13733 6.21759 6.25860 Alpha virt. eigenvalues -- 6.40363 6.43883 6.60980 6.67589 6.71632 Alpha virt. eigenvalues -- 6.76304 6.83361 6.85913 6.87291 6.93747 Alpha virt. eigenvalues -- 7.09945 7.22070 7.24479 7.48648 7.64534 Alpha virt. eigenvalues -- 23.19364 23.64191 23.72592 23.81432 23.90970 Alpha virt. eigenvalues -- 44.42299 44.57387 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.715661 -0.111904 -0.022037 -0.010915 -0.004857 -0.018009 2 C -0.111904 5.896989 -0.324392 -0.067539 -0.044762 0.024645 3 C -0.022037 -0.324392 6.227963 0.391275 0.480414 0.040227 4 H -0.010915 -0.067539 0.391275 0.458641 -0.021339 -0.003002 5 H -0.004857 -0.044762 0.480414 -0.021339 0.496893 -0.002740 6 C -0.018009 0.024645 0.040227 -0.003002 -0.002740 5.224005 7 O 0.004544 0.011097 0.005988 0.013416 -0.000485 0.067373 8 H 0.081321 0.065078 -0.103080 -0.004808 0.002797 0.001338 9 C -0.002742 0.007739 -0.017229 -0.007916 -0.000214 -0.062435 10 H 0.000070 -0.000734 0.001128 0.001180 -0.000000 -0.036567 11 H -0.000393 0.004701 -0.010396 -0.003966 0.000121 -0.039256 12 H 0.000229 -0.001237 0.002174 0.000009 0.000096 -0.018099 13 C -0.021522 -0.020857 -0.091288 0.005943 -0.009715 -0.004505 14 H 0.010236 -0.067073 0.030713 -0.000181 -0.001833 0.001031 15 H 0.006302 -0.017484 -0.045930 0.000707 -0.011601 -0.001082 16 H -0.013342 -0.045150 -0.018514 0.000618 -0.000312 0.000567 17 H 0.020282 -0.005773 -0.030358 0.002262 0.000618 0.328052 7 8 9 10 11 12 1 O 0.004544 0.081321 -0.002742 0.000070 -0.000393 0.000229 2 C 0.011097 0.065078 0.007739 -0.000734 0.004701 -0.001237 3 C 0.005988 -0.103080 -0.017229 0.001128 -0.010396 0.002174 4 H 0.013416 -0.004808 -0.007916 0.001180 -0.003966 0.000009 5 H -0.000485 0.002797 -0.000214 -0.000000 0.000121 0.000096 6 C 0.067373 0.001338 -0.062435 -0.036567 -0.039256 -0.018099 7 O 8.660376 -0.058347 -0.026799 -0.012855 0.003928 -0.009017 8 H -0.058347 0.623310 0.009826 0.000166 0.000688 -0.000303 9 C -0.026799 0.009826 5.980794 0.410210 0.387080 0.356609 10 H -0.012855 0.000166 0.410210 0.350613 0.004798 0.026228 11 H 0.003928 0.000688 0.387080 0.004798 0.421818 0.009345 12 H -0.009017 -0.000303 0.356609 0.026228 0.009345 0.317201 13 C 0.000820 -0.024096 -0.001376 0.000006 -0.000197 0.000021 14 H 0.000594 -0.007379 -0.000142 0.000001 -0.000021 -0.000007 15 H -0.000266 -0.003061 -0.000069 -0.000001 -0.000033 0.000005 16 H -0.000092 0.006791 0.000051 -0.000001 -0.000003 -0.000002 17 H -0.030532 0.002101 -0.101373 -0.001042 -0.001489 0.001370 13 14 15 16 17 1 O -0.021522 0.010236 0.006302 -0.013342 0.020282 2 C -0.020857 -0.067073 -0.017484 -0.045150 -0.005773 3 C -0.091288 0.030713 -0.045930 -0.018514 -0.030358 4 H 0.005943 -0.000181 0.000707 0.000618 0.002262 5 H -0.009715 -0.001833 -0.011601 -0.000312 0.000618 6 C -0.004505 0.001031 -0.001082 0.000567 0.328052 7 O 0.000820 0.000594 -0.000266 -0.000092 -0.030532 8 H -0.024096 -0.007379 -0.003061 0.006791 0.002101 9 C -0.001376 -0.000142 -0.000069 0.000051 -0.101373 10 H 0.000006 0.000001 -0.000001 -0.000001 -0.001042 11 H -0.000197 -0.000021 -0.000033 -0.000003 -0.001489 12 H 0.000021 -0.000007 0.000005 -0.000002 0.001370 13 C 5.988057 0.411115 0.414938 0.423228 0.004737 14 H 0.411115 0.371863 0.008103 0.009273 -0.002056 15 H 0.414938 0.008103 0.363095 0.017095 0.000635 16 H 0.423228 0.009273 0.017095 0.355093 0.000168 17 H 0.004737 -0.002056 0.000635 0.000168 0.555446 Mulliken charges: 1 1 O -0.632924 2 C 0.696656 3 C -0.516658 4 H 0.245614 5 H 0.116918 6 C 0.498456 7 O -0.629744 8 H 0.407659 9 C -0.932013 10 H 0.256799 11 H 0.223275 12 H 0.315380 13 C -1.075311 14 H 0.235764 15 H 0.268645 16 H 0.264531 17 H 0.256952 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.225265 2 C 0.696656 3 C -0.154126 6 C 0.755409 7 O -0.629744 9 C -0.136559 13 C -0.306371 Electronic spatial extent (au): = 1127.6639 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0236 Y= -3.1423 Z= 1.6546 Tot= 4.0873 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6728 YY= -49.0089 ZZ= -43.9532 XY= 0.1549 XZ= -1.7431 YZ= 0.9131 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2055 YY= -5.1306 ZZ= -0.0749 XY= 0.1549 XZ= -1.7431 YZ= 0.9131 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.6807 YYY= -51.4898 ZZZ= 14.3444 XYY= 2.6153 XXY= -24.9731 XXZ= 12.3161 XZZ= -6.5345 YZZ= -12.8127 YYZ= 2.6389 XYZ= -4.0547 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -963.4703 YYYY= -299.8115 ZZZZ= -155.2392 XXXY= 51.3716 XXXZ= -5.5290 YYYX= 52.1247 YYYZ= -0.4167 ZZZX= 9.6688 ZZZY= -4.0420 XXYY= -242.5675 XXZZ= -196.7543 YYZZ= -74.9781 XXYZ= 2.3714 YYXZ= -7.1267 ZZXY= 16.8231 N-N= 2.987766718103D+02 E-N=-1.408003572513D+03 KE= 3.453073041495D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.458 6.207 87.995 7.448 1.629 83.160 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000046698 -0.000075333 0.000033588 2 6 0.000018839 -0.000008138 -0.000007858 3 6 0.000119658 -0.000007986 -0.000012888 4 1 0.000078090 -0.000037655 -0.000031707 5 1 0.000142082 0.000033460 -0.000060615 6 6 -0.000051283 -0.000048573 -0.000100762 7 8 -0.000010467 -0.000113628 -0.000074542 8 1 -0.000016629 -0.000053753 0.000024633 9 6 -0.000106301 0.000069614 0.000074222 10 1 -0.000138367 0.000090863 0.000179070 11 1 -0.000222506 0.000072552 -0.000004702 12 1 0.000053990 0.000076051 0.000040226 13 6 0.000073114 0.000004520 0.000027909 14 1 0.000014279 -0.000054522 -0.000015292 15 1 0.000104564 0.000074822 -0.000016697 16 1 -0.000016672 0.000051044 0.000085669 17 1 0.000004310 -0.000073335 -0.000140254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222506 RMS 0.000077066 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt151 Step number 1 out of a maximum of 40 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 5.79532 # OF POINTS ALONG THE PATH = 151 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.301176 1.420580 0.040769 2 6 0 1.478174 0.105761 -0.258604 3 6 0 0.724298 -0.574901 -1.122296 4 1 0 -0.078345 -0.105357 -1.673685 5 1 0 0.926785 -1.619565 -1.300725 6 6 0 -1.709148 0.760831 0.394834 7 8 0 -1.502855 1.694879 -0.345868 8 1 0 0.459686 1.741184 -0.320103 9 6 0 -2.793222 -0.240991 0.200802 10 1 0 -3.372964 -0.024390 -0.691970 11 1 0 -2.331220 -1.228150 0.125955 12 1 0 -3.435272 -0.258163 1.083120 13 6 0 2.626569 -0.469646 0.501890 14 1 0 2.459379 -0.355169 1.573686 15 1 0 2.759876 -1.522240 0.268319 16 1 0 3.541760 0.070123 0.254477 17 1 0 -1.054676 0.605214 1.269399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360038 0.000000 3 C 2.380641 1.333264 0.000000 4 H 2.677857 2.114185 1.081082 0.000000 5 H 3.343988 2.089688 1.078963 1.855320 0.000000 6 C 3.102044 3.318903 3.163466 2.772827 3.935650 7 O 2.843821 3.379267 3.273370 2.652014 4.219057 8 H 0.970114 1.927617 2.465316 2.351887 3.531916 9 C 4.421598 4.310002 3.772934 3.301917 4.241875 10 H 4.946962 4.872196 4.156417 3.438726 4.626339 11 H 4.496368 4.054465 3.364678 3.094320 3.578159 12 H 5.132116 5.106332 4.718709 4.346526 5.153996 13 C 2.354199 1.492734 2.503536 3.490328 2.731482 14 H 2.616210 2.128968 3.213581 4.128907 3.494249 15 H 3.292381 2.137941 2.640992 3.719467 2.414869 16 H 2.624809 2.126713 3.201508 4.105333 3.480200 17 H 2.779279 2.999930 3.205874 3.181176 3.934637 6 7 8 9 10 6 C 0.000000 7 O 1.209810 0.000000 8 H 2.485169 1.963256 0.000000 9 C 1.488796 2.389872 3.844707 0.000000 10 H 2.136820 2.563783 4.236124 1.086305 0.000000 11 H 2.101265 3.074557 4.099398 1.092488 1.789768 12 H 2.119338 3.096872 4.597513 1.091334 1.791501 13 C 4.508211 4.738776 3.202940 5.432962 6.133348 14 H 4.473451 4.856612 3.461200 5.430255 6.265688 15 H 5.020019 5.375681 4.035721 5.699391 6.385721 16 H 5.298000 5.333703 3.552712 6.342844 6.979836 17 H 1.103365 1.999330 2.471889 2.209187 3.101263 11 12 13 14 15 11 H 0.000000 12 H 1.753845 0.000000 13 C 5.029545 6.093314 0.000000 14 H 5.080144 5.915825 1.090781 0.000000 15 H 5.101570 6.375080 1.086406 1.776607 0.000000 16 H 6.016139 7.033733 1.090935 1.758617 1.774022 17 H 2.509632 2.539165 3.911005 3.655614 4.480963 16 17 16 H 0.000000 17 H 4.737470 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4648582 1.2538282 1.1223982 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 298.6623817734 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.301176 1.420580 0.040769 2 C 2 1.9255 1.100 1.478174 0.105761 -0.258604 3 C 3 1.9255 1.100 0.724298 -0.574901 -1.122296 4 H 4 1.4430 1.100 -0.078345 -0.105357 -1.673685 5 H 5 1.4430 1.100 0.926785 -1.619565 -1.300725 6 C 6 1.9255 1.100 -1.709148 0.760831 0.394834 7 O 7 1.7500 1.100 -1.502855 1.694879 -0.345868 8 H 8 1.4430 1.100 0.459686 1.741184 -0.320103 9 C 9 1.9255 1.100 -2.793222 -0.240991 0.200802 10 H 10 1.4430 1.100 -3.372964 -0.024390 -0.691970 11 H 11 1.4430 1.100 -2.331220 -1.228150 0.125955 12 H 12 1.4430 1.100 -3.435272 -0.258163 1.083120 13 C 13 1.9255 1.100 2.626569 -0.469646 0.501890 14 H 14 1.4430 1.100 2.459379 -0.355169 1.573686 15 H 15 1.4430 1.100 2.759876 -1.522240 0.268319 16 H 16 1.4430 1.100 3.541760 0.070123 0.254477 17 H 17 1.4430 1.100 -1.054676 0.605214 1.269399 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.48D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000221 -0.002344 -0.000858 Rot= 1.000000 0.000642 0.000455 -0.000113 Ang= 0.09 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5930508. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1369. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1383 1149. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1369. Iteration 1 A^-1*A deviation from orthogonality is 1.35D-15 for 1121 723. Error on total polarization charges = 0.01173 SCF Done: E(RM062X) = -346.966194601 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10133148D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64667 -19.64493 -10.64550 -10.60300 -10.54490 Alpha occ. eigenvalues -- -10.53252 -10.51564 -1.19485 -1.17727 -0.87840 Alpha occ. eigenvalues -- -0.85680 -0.78785 -0.67707 -0.67385 -0.58133 Alpha occ. eigenvalues -- -0.56327 -0.54475 -0.52949 -0.52249 -0.50968 Alpha occ. eigenvalues -- -0.47055 -0.46279 -0.44959 -0.44312 -0.43347 Alpha occ. eigenvalues -- -0.42174 -0.35097 -0.29145 Alpha virt. eigenvalues -- 0.00103 0.01414 0.03015 0.03592 0.03757 Alpha virt. eigenvalues -- 0.05788 0.05938 0.06304 0.07521 0.07883 Alpha virt. eigenvalues -- 0.08545 0.09222 0.10337 0.11163 0.11737 Alpha virt. eigenvalues -- 0.12934 0.13559 0.14493 0.14958 0.15699 Alpha virt. eigenvalues -- 0.16072 0.16511 0.17597 0.18179 0.18700 Alpha virt. eigenvalues -- 0.20025 0.20771 0.21534 0.21999 0.23232 Alpha virt. eigenvalues -- 0.24226 0.24385 0.24828 0.25505 0.26192 Alpha virt. eigenvalues -- 0.26524 0.26943 0.27546 0.27826 0.27923 Alpha virt. eigenvalues -- 0.29070 0.29298 0.29863 0.30163 0.30653 Alpha virt. eigenvalues -- 0.31067 0.31245 0.31685 0.32179 0.33242 Alpha virt. eigenvalues -- 0.33597 0.34286 0.34532 0.35080 0.35802 Alpha virt. eigenvalues -- 0.36187 0.36300 0.37398 0.38004 0.38350 Alpha virt. eigenvalues -- 0.39727 0.40352 0.40916 0.41131 0.41387 Alpha virt. eigenvalues -- 0.42809 0.42865 0.43774 0.44057 0.44775 Alpha virt. eigenvalues -- 0.45184 0.45992 0.46591 0.46773 0.47401 Alpha virt. eigenvalues -- 0.48680 0.48888 0.49811 0.50350 0.51153 Alpha virt. eigenvalues -- 0.52028 0.52072 0.53512 0.54355 0.54539 Alpha virt. eigenvalues -- 0.55747 0.56370 0.58044 0.58644 0.59175 Alpha virt. eigenvalues -- 0.60797 0.62663 0.62751 0.62940 0.64192 Alpha virt. eigenvalues -- 0.65265 0.65796 0.65982 0.67992 0.68237 Alpha virt. eigenvalues -- 0.68972 0.69640 0.70570 0.71488 0.72038 Alpha virt. eigenvalues -- 0.73162 0.74054 0.74784 0.75358 0.75551 Alpha virt. eigenvalues -- 0.75837 0.76344 0.77406 0.78468 0.79129 Alpha virt. eigenvalues -- 0.80245 0.80757 0.81917 0.82529 0.83663 Alpha virt. eigenvalues -- 0.84518 0.87217 0.87495 0.88302 0.89146 Alpha virt. eigenvalues -- 0.91447 0.92563 0.95411 0.97658 0.98513 Alpha virt. eigenvalues -- 0.99961 1.00627 1.01952 1.03058 1.04870 Alpha virt. eigenvalues -- 1.05915 1.06743 1.08328 1.08885 1.09659 Alpha virt. eigenvalues -- 1.11278 1.11963 1.13031 1.16031 1.16976 Alpha virt. eigenvalues -- 1.19642 1.20157 1.21040 1.22201 1.24250 Alpha virt. eigenvalues -- 1.24592 1.26121 1.26732 1.27468 1.29337 Alpha virt. eigenvalues -- 1.30027 1.31174 1.32047 1.33747 1.34558 Alpha virt. eigenvalues -- 1.35438 1.37816 1.38560 1.39870 1.41927 Alpha virt. eigenvalues -- 1.42646 1.45854 1.46761 1.49513 1.51321 Alpha virt. eigenvalues -- 1.54331 1.55982 1.57593 1.58173 1.60354 Alpha virt. eigenvalues -- 1.61343 1.62145 1.64246 1.64742 1.65388 Alpha virt. eigenvalues -- 1.65564 1.66122 1.66687 1.69179 1.69975 Alpha virt. eigenvalues -- 1.72515 1.76509 1.83004 1.84173 1.87093 Alpha virt. eigenvalues -- 1.87339 1.88613 1.90149 1.90655 1.94969 Alpha virt. eigenvalues -- 1.99926 2.00587 2.03707 2.07465 2.08361 Alpha virt. eigenvalues -- 2.10055 2.12988 2.14791 2.17609 2.18916 Alpha virt. eigenvalues -- 2.22024 2.23683 2.27072 2.27822 2.31096 Alpha virt. eigenvalues -- 2.36001 2.40810 2.43739 2.48059 2.50488 Alpha virt. eigenvalues -- 2.55115 2.58006 2.62427 2.66251 2.70857 Alpha virt. eigenvalues -- 2.72921 2.74645 2.77919 2.78686 2.80024 Alpha virt. eigenvalues -- 2.81369 2.82150 2.84473 2.84892 2.86322 Alpha virt. eigenvalues -- 2.88312 2.88832 2.90461 2.91415 2.93647 Alpha virt. eigenvalues -- 2.95658 2.95923 2.97530 2.98975 3.01035 Alpha virt. eigenvalues -- 3.02231 3.02537 3.04828 3.06012 3.06339 Alpha virt. eigenvalues -- 3.06455 3.09339 3.09980 3.11943 3.13283 Alpha virt. eigenvalues -- 3.14649 3.17956 3.20608 3.21736 3.22845 Alpha virt. eigenvalues -- 3.25139 3.25454 3.26021 3.28205 3.28659 Alpha virt. eigenvalues -- 3.31156 3.32936 3.34778 3.35412 3.36749 Alpha virt. eigenvalues -- 3.37578 3.39056 3.42361 3.43771 3.46890 Alpha virt. eigenvalues -- 3.47657 3.48419 3.48628 3.50451 3.52019 Alpha virt. eigenvalues -- 3.52624 3.53532 3.54819 3.55426 3.55699 Alpha virt. eigenvalues -- 3.57511 3.60844 3.61502 3.63037 3.65954 Alpha virt. eigenvalues -- 3.67827 3.68282 3.70389 3.72942 3.73479 Alpha virt. eigenvalues -- 3.75837 3.77301 3.79023 3.84995 3.88267 Alpha virt. eigenvalues -- 3.89896 3.90415 3.91368 3.92529 3.95384 Alpha virt. eigenvalues -- 3.96502 3.98191 3.99414 4.01106 4.02482 Alpha virt. eigenvalues -- 4.03158 4.07397 4.08072 4.09445 4.10770 Alpha virt. eigenvalues -- 4.11118 4.12757 4.12886 4.14314 4.15639 Alpha virt. eigenvalues -- 4.16799 4.18669 4.20093 4.20520 4.21667 Alpha virt. eigenvalues -- 4.25347 4.27291 4.28236 4.31534 4.34539 Alpha virt. eigenvalues -- 4.35442 4.37558 4.39337 4.40472 4.44027 Alpha virt. eigenvalues -- 4.47063 4.52033 4.53570 4.59012 4.62066 Alpha virt. eigenvalues -- 4.64118 4.65395 4.67249 4.69222 4.70449 Alpha virt. eigenvalues -- 4.71395 4.75467 4.76403 4.81637 4.84125 Alpha virt. eigenvalues -- 4.89537 4.91476 4.95605 4.98579 5.00278 Alpha virt. eigenvalues -- 5.04070 5.08893 5.09692 5.09829 5.13200 Alpha virt. eigenvalues -- 5.16540 5.19681 5.21642 5.23571 5.24369 Alpha virt. eigenvalues -- 5.27900 5.30098 5.32158 5.34734 5.35870 Alpha virt. eigenvalues -- 5.38405 5.39521 5.40400 5.44634 5.45820 Alpha virt. eigenvalues -- 5.50375 5.52322 5.57816 5.58884 5.61482 Alpha virt. eigenvalues -- 5.63910 5.67226 5.68869 5.71477 5.72370 Alpha virt. eigenvalues -- 5.84936 5.92449 6.13691 6.21710 6.25882 Alpha virt. eigenvalues -- 6.40354 6.43822 6.60823 6.67575 6.71910 Alpha virt. eigenvalues -- 6.76424 6.83399 6.85902 6.87279 6.93781 Alpha virt. eigenvalues -- 7.10000 7.22092 7.24506 7.48730 7.64573 Alpha virt. eigenvalues -- 23.19374 23.64116 23.72587 23.81360 23.90955 Alpha virt. eigenvalues -- 44.42115 44.57470 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.715520 -0.109337 -0.024728 -0.011009 -0.004941 -0.019389 2 C -0.109337 5.889332 -0.312286 -0.069972 -0.044152 0.026279 3 C -0.024728 -0.312286 6.207289 0.395681 0.478271 0.040229 4 H -0.011009 -0.069972 0.395681 0.461372 -0.022235 -0.003064 5 H -0.004941 -0.044152 0.478271 -0.022235 0.498540 -0.002885 6 C -0.019389 0.026279 0.040229 -0.003064 -0.002885 5.221959 7 O 0.004562 0.010122 0.007603 0.013457 -0.000503 0.068512 8 H 0.081644 0.063322 -0.101593 -0.004882 0.002923 0.001014 9 C -0.002716 0.008395 -0.018453 -0.007778 -0.000208 -0.062441 10 H 0.000061 -0.000696 0.001052 0.001152 0.000002 -0.037517 11 H -0.000362 0.004419 -0.009195 -0.003813 0.000126 -0.037488 12 H 0.000235 -0.001210 0.002085 0.000019 0.000088 -0.018838 13 C -0.021415 -0.024231 -0.087701 0.005776 -0.009600 -0.004750 14 H 0.010078 -0.066701 0.029896 -0.000154 -0.001911 0.001177 15 H 0.006434 -0.017779 -0.045807 0.000718 -0.011626 -0.001113 16 H -0.013509 -0.044540 -0.018330 0.000599 -0.000215 0.000516 17 H 0.021505 -0.006871 -0.030882 0.002166 0.000722 0.326588 7 8 9 10 11 12 1 O 0.004562 0.081644 -0.002716 0.000061 -0.000362 0.000235 2 C 0.010122 0.063322 0.008395 -0.000696 0.004419 -0.001210 3 C 0.007603 -0.101593 -0.018453 0.001052 -0.009195 0.002085 4 H 0.013457 -0.004882 -0.007778 0.001152 -0.003813 0.000019 5 H -0.000503 0.002923 -0.000208 0.000002 0.000126 0.000088 6 C 0.068512 0.001014 -0.062441 -0.037517 -0.037488 -0.018838 7 O 8.661643 -0.059720 -0.028250 -0.012405 0.003764 -0.009093 8 H -0.059720 0.624387 0.009990 0.000182 0.000622 -0.000288 9 C -0.028250 0.009990 5.979647 0.410031 0.386231 0.358890 10 H -0.012405 0.000182 0.410031 0.351161 0.004952 0.026038 11 H 0.003764 0.000622 0.386231 0.004952 0.420452 0.009247 12 H -0.009093 -0.000288 0.358890 0.026038 0.009247 0.318807 13 C 0.000825 -0.024522 -0.001342 0.000007 -0.000207 0.000027 14 H 0.000601 -0.007259 -0.000150 -0.000000 -0.000012 -0.000008 15 H -0.000263 -0.003117 -0.000059 -0.000000 -0.000035 0.000005 16 H -0.000101 0.006816 0.000049 -0.000001 -0.000004 -0.000002 17 H -0.030901 0.002223 -0.101435 -0.000813 -0.001435 0.000936 13 14 15 16 17 1 O -0.021415 0.010078 0.006434 -0.013509 0.021505 2 C -0.024231 -0.066701 -0.017779 -0.044540 -0.006871 3 C -0.087701 0.029896 -0.045807 -0.018330 -0.030882 4 H 0.005776 -0.000154 0.000718 0.000599 0.002166 5 H -0.009600 -0.001911 -0.011626 -0.000215 0.000722 6 C -0.004750 0.001177 -0.001113 0.000516 0.326588 7 O 0.000825 0.000601 -0.000263 -0.000101 -0.030901 8 H -0.024522 -0.007259 -0.003117 0.006816 0.002223 9 C -0.001342 -0.000150 -0.000059 0.000049 -0.101435 10 H 0.000007 -0.000000 -0.000000 -0.000001 -0.000813 11 H -0.000207 -0.000012 -0.000035 -0.000004 -0.001435 12 H 0.000027 -0.000008 0.000005 -0.000002 0.000936 13 C 5.987874 0.411769 0.414812 0.422738 0.004738 14 H 0.411769 0.371590 0.008207 0.009235 -0.002165 15 H 0.414812 0.008207 0.363207 0.017038 0.000649 16 H 0.422738 0.009235 0.017038 0.355160 0.000212 17 H 0.004738 -0.002165 0.000649 0.000212 0.560363 Mulliken charges: 1 1 O -0.632633 2 C 0.695907 3 C -0.513130 4 H 0.241966 5 H 0.117604 6 C 0.501209 7 O -0.629853 8 H 0.408257 9 C -0.930399 10 H 0.256795 11 H 0.222740 12 H 0.313062 13 C -1.074797 14 H 0.235806 15 H 0.268728 16 H 0.264339 17 H 0.254400 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.224376 2 C 0.695907 3 C -0.153561 6 C 0.755609 7 O -0.629853 9 C -0.137802 13 C -0.305923 Electronic spatial extent (au): = 1130.1872 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0393 Y= -3.1285 Z= 1.6628 Tot= 4.0879 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5939 YY= -48.9768 ZZ= -43.9809 XY= 0.1337 XZ= -1.7709 YZ= 0.9332 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2566 YY= -5.1263 ZZ= -0.1303 XY= 0.1337 XZ= -1.7709 YZ= 0.9332 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.9002 YYY= -51.1977 ZZZ= 14.4648 XYY= 2.5408 XXY= -24.8438 XXZ= 12.4094 XZZ= -6.5325 YZZ= -12.8383 YYZ= 2.6978 XYZ= -4.0812 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -967.4442 YYYY= -298.0490 ZZZZ= -155.7930 XXXY= 51.5718 XXXZ= -5.4514 YYYX= 52.2053 YYYZ= -0.1390 ZZZX= 9.4958 ZZZY= -3.8879 XXYY= -242.7582 XXZZ= -197.7311 YYZZ= -74.8455 XXYZ= 2.4814 YYXZ= -7.2611 ZZXY= 16.9018 N-N= 2.986623817734D+02 E-N=-1.407776027859D+03 KE= 3.453073925799D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.409 6.171 87.914 7.415 1.652 83.269 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000039210 -0.000070881 0.000028678 2 6 0.000020429 -0.000007343 -0.000009238 3 6 0.000116409 -0.000009679 -0.000014186 4 1 0.000077763 -0.000039307 -0.000031952 5 1 0.000139075 0.000029202 -0.000056567 6 6 -0.000052268 -0.000060796 -0.000086601 7 8 -0.000006639 -0.000105384 -0.000074125 8 1 -0.000020213 -0.000051474 0.000019774 9 6 -0.000097499 0.000062881 0.000075011 10 1 -0.000131941 0.000095219 0.000175166 11 1 -0.000230158 0.000080238 -0.000000628 12 1 0.000051371 0.000076132 0.000033708 13 6 0.000071149 0.000007438 0.000025891 14 1 0.000014354 -0.000047975 -0.000014150 15 1 0.000102532 0.000073243 -0.000013312 16 1 -0.000015081 0.000051038 0.000081819 17 1 -0.000000073 -0.000082551 -0.000139288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230158 RMS 0.000075840 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt152 Step number 1 out of a maximum of 40 Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 5.89522 # OF POINTS ALONG THE PATH = 152 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.297961 1.417445 0.045480 2 6 0 1.482213 0.104585 -0.257944 3 6 0 0.733825 -0.576784 -1.125845 4 1 0 -0.069935 -0.109346 -1.677367 5 1 0 0.942035 -1.619756 -1.307536 6 6 0 -1.710693 0.756789 0.388545 7 8 0 -1.501942 1.687404 -0.355802 8 1 0 0.456686 1.735722 -0.318315 9 6 0 -2.804991 -0.235796 0.205463 10 1 0 -3.392737 -0.013848 -0.680707 11 1 0 -2.351622 -1.226533 0.124527 12 1 0 -3.437202 -0.249050 1.094874 13 6 0 2.631332 -0.467938 0.503655 14 1 0 2.460009 -0.359345 1.575418 15 1 0 2.771187 -1.518715 0.265771 16 1 0 3.544321 0.078005 0.261765 17 1 0 -1.050448 0.597162 1.258018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.360006 0.000000 3 C 2.380588 1.333266 0.000000 4 H 2.677766 2.114164 1.081066 0.000000 5 H 3.343939 2.089686 1.078960 1.855316 0.000000 6 C 3.099380 3.322343 3.169773 2.776737 3.944823 7 O 2.841366 3.379359 3.273861 2.650564 4.220916 8 H 0.970252 1.927682 2.465075 2.351304 3.531764 9 C 4.426399 4.325589 3.796297 3.322885 4.271383 10 H 4.957680 4.894679 4.188503 3.470369 4.664987 11 H 4.507363 4.076328 3.391989 3.114647 3.612978 12 H 5.128372 5.114276 4.736715 4.363866 5.179588 13 C 2.354246 1.492747 2.503528 3.490314 2.731451 14 H 2.616877 2.128974 3.213068 4.128404 3.493466 15 H 3.292409 2.137951 2.640961 3.719419 2.414809 16 H 2.624312 2.126757 3.202045 4.105871 3.480947 17 H 2.767334 2.992515 3.200716 3.174436 3.932783 6 7 8 9 10 6 C 0.000000 7 O 1.209824 0.000000 8 H 2.481027 1.959582 0.000000 9 C 1.488701 2.389906 3.847046 0.000000 10 H 2.136926 2.564162 4.243864 1.086280 0.000000 11 H 2.100967 3.073060 4.105808 1.092544 1.789672 12 H 2.119303 3.098313 4.593342 1.091292 1.791643 13 C 4.512914 4.740055 3.203254 5.449442 6.156161 14 H 4.477630 4.859613 3.462489 5.441715 6.282046 15 H 5.027946 5.378213 4.036016 5.722174 6.415170 16 H 5.300188 5.332572 3.552183 6.357310 7.001390 17 H 1.103353 1.999222 2.460203 2.209097 3.101339 11 12 13 14 15 11 H 0.000000 12 H 1.753719 0.000000 13 C 5.054606 6.101194 0.000000 14 H 5.099892 5.917786 1.090788 0.000000 15 H 5.133079 6.390897 1.086407 1.776554 0.000000 16 H 6.040099 7.038657 1.090923 1.758604 1.774053 17 H 2.510721 2.537574 3.906278 3.652254 4.479552 16 17 16 H 0.000000 17 H 4.730111 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4789164 1.2481525 1.1197510 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 298.5466897250 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.297961 1.417445 0.045480 2 C 2 1.9255 1.100 1.482213 0.104585 -0.257944 3 C 3 1.9255 1.100 0.733825 -0.576784 -1.125845 4 H 4 1.4430 1.100 -0.069935 -0.109346 -1.677367 5 H 5 1.4430 1.100 0.942035 -1.619756 -1.307536 6 C 6 1.9255 1.100 -1.710693 0.756789 0.388545 7 O 7 1.7500 1.100 -1.501942 1.687404 -0.355802 8 H 8 1.4430 1.100 0.456686 1.735722 -0.318315 9 C 9 1.9255 1.100 -2.804991 -0.235796 0.205463 10 H 10 1.4430 1.100 -3.392737 -0.013848 -0.680707 11 H 11 1.4430 1.100 -2.351622 -1.226533 0.124527 12 H 12 1.4430 1.100 -3.437202 -0.249050 1.094874 13 C 13 1.9255 1.100 2.631332 -0.467938 0.503655 14 H 14 1.4430 1.100 2.460009 -0.359345 1.575418 15 H 15 1.4430 1.100 2.771187 -1.518715 0.265771 16 H 16 1.4430 1.100 3.544321 0.078005 0.261765 17 H 17 1.4430 1.100 -1.050448 0.597162 1.258018 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.49D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000365 -0.002384 -0.000833 Rot= 1.000000 0.000655 0.000410 -0.000121 Ang= 0.09 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5888403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1373. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1391 1241. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1373. Iteration 1 A^-1*A deviation from orthogonality is 3.71D-15 for 1368 1008. Error on total polarization charges = 0.01174 SCF Done: E(RM062X) = -346.966244008 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.99229808D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 8.91D-02 5.81D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 5.04D-03 9.35D-03. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 1.61D-04 2.06D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 1.65D-06 1.70D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 1.10D-08 1.10D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 5.57D-11 7.82D-07. 39 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 2.37D-13 5.25D-08. 2 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 9.25D-16 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 329 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64653 -19.64512 -10.64556 -10.60291 -10.54499 Alpha occ. eigenvalues -- -10.53248 -10.51555 -1.19501 -1.17715 -0.87831 Alpha occ. eigenvalues -- -0.85692 -0.78778 -0.67717 -0.67378 -0.58148 Alpha occ. eigenvalues -- -0.56320 -0.54461 -0.52962 -0.52249 -0.50970 Alpha occ. eigenvalues -- -0.47064 -0.46272 -0.44958 -0.44304 -0.43348 Alpha occ. eigenvalues -- -0.42174 -0.35112 -0.29135 Alpha virt. eigenvalues -- 0.00098 0.01410 0.03012 0.03600 0.03760 Alpha virt. eigenvalues -- 0.05786 0.05923 0.06324 0.07517 0.07892 Alpha virt. eigenvalues -- 0.08560 0.09214 0.10330 0.11179 0.11740 Alpha virt. eigenvalues -- 0.12966 0.13548 0.14491 0.14970 0.15711 Alpha virt. eigenvalues -- 0.16043 0.16507 0.17594 0.18171 0.18664 Alpha virt. eigenvalues -- 0.20062 0.20758 0.21573 0.21981 0.23264 Alpha virt. eigenvalues -- 0.24222 0.24374 0.24790 0.25509 0.26168 Alpha virt. eigenvalues -- 0.26508 0.26945 0.27542 0.27808 0.27917 Alpha virt. eigenvalues -- 0.29015 0.29289 0.29887 0.30175 0.30618 Alpha virt. eigenvalues -- 0.31053 0.31223 0.31701 0.32223 0.33205 Alpha virt. eigenvalues -- 0.33595 0.34286 0.34505 0.35072 0.35779 Alpha virt. eigenvalues -- 0.36153 0.36309 0.37355 0.37981 0.38381 Alpha virt. eigenvalues -- 0.39740 0.40347 0.40914 0.41116 0.41371 Alpha virt. eigenvalues -- 0.42804 0.42860 0.43799 0.44023 0.44702 Alpha virt. eigenvalues -- 0.45204 0.45955 0.46618 0.46747 0.47436 Alpha virt. eigenvalues -- 0.48633 0.48875 0.49787 0.50339 0.51130 Alpha virt. eigenvalues -- 0.52033 0.52184 0.53496 0.54351 0.54560 Alpha virt. eigenvalues -- 0.55702 0.56328 0.58015 0.58675 0.59264 Alpha virt. eigenvalues -- 0.60693 0.62566 0.62875 0.62936 0.64167 Alpha virt. eigenvalues -- 0.65164 0.65773 0.65941 0.67994 0.68212 Alpha virt. eigenvalues -- 0.69005 0.69614 0.70576 0.71491 0.71971 Alpha virt. eigenvalues -- 0.73174 0.74018 0.74802 0.75346 0.75540 Alpha virt. eigenvalues -- 0.75861 0.76292 0.77466 0.78454 0.79130 Alpha virt. eigenvalues -- 0.80260 0.80782 0.81972 0.82610 0.83596 Alpha virt. eigenvalues -- 0.84424 0.87205 0.87547 0.88387 0.89042 Alpha virt. eigenvalues -- 0.91456 0.92433 0.95426 0.97719 0.98512 Alpha virt. eigenvalues -- 0.99958 1.00598 1.01888 1.02955 1.04810 Alpha virt. eigenvalues -- 1.05948 1.06772 1.08297 1.08728 1.09696 Alpha virt. eigenvalues -- 1.11260 1.11989 1.13052 1.15996 1.16864 Alpha virt. eigenvalues -- 1.19696 1.20121 1.21057 1.22140 1.24257 Alpha virt. eigenvalues -- 1.24566 1.26139 1.26603 1.27429 1.29353 Alpha virt. eigenvalues -- 1.30018 1.31128 1.32025 1.33688 1.34576 Alpha virt. eigenvalues -- 1.35320 1.37760 1.38455 1.39839 1.41981 Alpha virt. eigenvalues -- 1.42730 1.45839 1.46806 1.49565 1.51310 Alpha virt. eigenvalues -- 1.54333 1.55907 1.57524 1.58038 1.60187 Alpha virt. eigenvalues -- 1.61343 1.62224 1.64302 1.64758 1.65383 Alpha virt. eigenvalues -- 1.65587 1.66125 1.66638 1.69126 1.69946 Alpha virt. eigenvalues -- 1.72518 1.76424 1.83040 1.84021 1.87134 Alpha virt. eigenvalues -- 1.87224 1.88688 1.90059 1.90633 1.94862 Alpha virt. eigenvalues -- 2.00034 2.00476 2.03598 2.07448 2.08276 Alpha virt. eigenvalues -- 2.10178 2.12973 2.14789 2.17681 2.18802 Alpha virt. eigenvalues -- 2.21911 2.23870 2.26984 2.27819 2.31125 Alpha virt. eigenvalues -- 2.36002 2.40850 2.43769 2.48041 2.50510 Alpha virt. eigenvalues -- 2.55119 2.57990 2.62506 2.66301 2.70737 Alpha virt. eigenvalues -- 2.72909 2.74532 2.77869 2.78760 2.80009 Alpha virt. eigenvalues -- 2.81331 2.82159 2.84436 2.84871 2.86323 Alpha virt. eigenvalues -- 2.88311 2.88846 2.90503 2.91444 2.93675 Alpha virt. eigenvalues -- 2.95636 2.95907 2.97519 2.98959 3.01079 Alpha virt. eigenvalues -- 3.02181 3.02542 3.04816 3.06028 3.06374 Alpha virt. eigenvalues -- 3.06471 3.09316 3.09947 3.11900 3.13223 Alpha virt. eigenvalues -- 3.14646 3.17861 3.20570 3.21761 3.22872 Alpha virt. eigenvalues -- 3.25170 3.25428 3.25960 3.28167 3.28649 Alpha virt. eigenvalues -- 3.31065 3.32859 3.34800 3.35509 3.36610 Alpha virt. eigenvalues -- 3.37552 3.39188 3.42263 3.43718 3.46923 Alpha virt. eigenvalues -- 3.47678 3.48422 3.48608 3.50431 3.51943 Alpha virt. eigenvalues -- 3.52645 3.53517 3.54838 3.55337 3.55657 Alpha virt. eigenvalues -- 3.57500 3.61043 3.61521 3.62934 3.65929 Alpha virt. eigenvalues -- 3.67791 3.68304 3.70360 3.72863 3.73532 Alpha virt. eigenvalues -- 3.75778 3.77212 3.79052 3.85036 3.88275 Alpha virt. eigenvalues -- 3.89835 3.90436 3.91381 3.92523 3.95290 Alpha virt. eigenvalues -- 3.96493 3.98149 3.99335 4.01015 4.02434 Alpha virt. eigenvalues -- 4.03187 4.07361 4.08089 4.09473 4.10640 Alpha virt. eigenvalues -- 4.11104 4.12801 4.12903 4.14373 4.15682 Alpha virt. eigenvalues -- 4.16777 4.18678 4.19953 4.20531 4.21528 Alpha virt. eigenvalues -- 4.25402 4.27241 4.28149 4.31453 4.34458 Alpha virt. eigenvalues -- 4.35457 4.37594 4.39229 4.40521 4.44027 Alpha virt. eigenvalues -- 4.47074 4.52020 4.53601 4.59036 4.62057 Alpha virt. eigenvalues -- 4.64044 4.65536 4.67259 4.69119 4.70466 Alpha virt. eigenvalues -- 4.71429 4.75458 4.76384 4.81648 4.84120 Alpha virt. eigenvalues -- 4.89546 4.91436 4.95637 4.98554 5.00292 Alpha virt. eigenvalues -- 5.04098 5.08927 5.09725 5.09820 5.13189 Alpha virt. eigenvalues -- 5.16527 5.19677 5.21530 5.23572 5.24317 Alpha virt. eigenvalues -- 5.27916 5.30085 5.32120 5.34726 5.36051 Alpha virt. eigenvalues -- 5.38441 5.39573 5.40420 5.44592 5.45856 Alpha virt. eigenvalues -- 5.50404 5.52314 5.57842 5.58836 5.61462 Alpha virt. eigenvalues -- 5.63906 5.67208 5.68873 5.71421 5.72393 Alpha virt. eigenvalues -- 5.84951 5.92486 6.13657 6.21659 6.25903 Alpha virt. eigenvalues -- 6.40346 6.43770 6.60658 6.67568 6.72162 Alpha virt. eigenvalues -- 6.76560 6.83437 6.85897 6.87268 6.93812 Alpha virt. eigenvalues -- 7.10055 7.22115 7.24534 7.48808 7.64603 Alpha virt. eigenvalues -- 23.19383 23.64049 23.72582 23.81294 23.90938 Alpha virt. eigenvalues -- 44.41938 44.57548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.715382 -0.107066 -0.027091 -0.011051 -0.005026 -0.020719 2 C -0.107066 5.883694 -0.302101 -0.072675 -0.043578 0.027987 3 C -0.027091 -0.302101 6.188760 0.400320 0.476098 0.040005 4 H -0.011051 -0.072675 0.400320 0.464111 -0.023163 -0.003082 5 H -0.005026 -0.043578 0.476098 -0.023163 0.500250 -0.003042 6 C -0.020719 0.027987 0.040005 -0.003082 -0.003042 5.219318 7 O 0.004563 0.009135 0.009218 0.013494 -0.000521 0.069765 8 H 0.081899 0.061774 -0.100279 -0.004970 0.003052 0.000654 9 C -0.002693 0.008999 -0.019490 -0.007636 -0.000206 -0.062366 10 H 0.000053 -0.000663 0.000979 0.001116 0.000004 -0.038436 11 H -0.000336 0.004168 -0.008106 -0.003647 0.000124 -0.035827 12 H 0.000241 -0.001183 0.001995 0.000028 0.000080 -0.019567 13 C -0.021347 -0.027309 -0.084357 0.005602 -0.009489 -0.004950 14 H 0.009927 -0.066344 0.029151 -0.000123 -0.001986 0.001317 15 H 0.006550 -0.018030 -0.045713 0.000730 -0.011656 -0.001141 16 H -0.013642 -0.044012 -0.018134 0.000577 -0.000120 0.000464 17 H 0.022706 -0.007908 -0.031475 0.002036 0.000834 0.325230 7 8 9 10 11 12 1 O 0.004563 0.081899 -0.002693 0.000053 -0.000336 0.000241 2 C 0.009135 0.061774 0.008999 -0.000663 0.004168 -0.001183 3 C 0.009218 -0.100279 -0.019490 0.000979 -0.008106 0.001995 4 H 0.013494 -0.004970 -0.007636 0.001116 -0.003647 0.000028 5 H -0.000521 0.003052 -0.000206 0.000004 0.000124 0.000080 6 C 0.069765 0.000654 -0.062366 -0.038436 -0.035827 -0.019567 7 O 8.662937 -0.061150 -0.029735 -0.011935 0.003616 -0.009161 8 H -0.061150 0.625504 0.010135 0.000197 0.000557 -0.000271 9 C -0.029735 0.010135 5.978377 0.409867 0.385468 0.361181 10 H -0.011935 0.000197 0.409867 0.351682 0.005076 0.025832 11 H 0.003616 0.000557 0.385468 0.005076 0.419120 0.009181 12 H -0.009161 -0.000271 0.361181 0.025832 0.009181 0.320392 13 C 0.000835 -0.024895 -0.001308 0.000009 -0.000213 0.000033 14 H 0.000608 -0.007156 -0.000156 -0.000001 -0.000004 -0.000010 15 H -0.000260 -0.003166 -0.000049 0.000000 -0.000036 0.000006 16 H -0.000111 0.006838 0.000047 -0.000001 -0.000005 -0.000002 17 H -0.031296 0.002396 -0.101425 -0.000613 -0.001376 0.000489 13 14 15 16 17 1 O -0.021347 0.009927 0.006550 -0.013642 0.022706 2 C -0.027309 -0.066344 -0.018030 -0.044012 -0.007908 3 C -0.084357 0.029151 -0.045713 -0.018134 -0.031475 4 H 0.005602 -0.000123 0.000730 0.000577 0.002036 5 H -0.009489 -0.001986 -0.011656 -0.000120 0.000834 6 C -0.004950 0.001317 -0.001141 0.000464 0.325230 7 O 0.000835 0.000608 -0.000260 -0.000111 -0.031296 8 H -0.024895 -0.007156 -0.003166 0.006838 0.002396 9 C -0.001308 -0.000156 -0.000049 0.000047 -0.101425 10 H 0.000009 -0.000001 0.000000 -0.000001 -0.000613 11 H -0.000213 -0.000004 -0.000036 -0.000005 -0.001376 12 H 0.000033 -0.000010 0.000006 -0.000002 0.000489 13 C 5.987570 0.412362 0.414691 0.422284 0.004713 14 H 0.412362 0.371363 0.008294 0.009198 -0.002273 15 H 0.414691 0.008294 0.363338 0.016985 0.000662 16 H 0.422284 0.009198 0.016985 0.355225 0.000255 17 H 0.004713 -0.002273 0.000662 0.000255 0.565317 Mulliken charges: 1 1 O -0.632351 2 C 0.695111 3 C -0.509782 4 H 0.238333 5 H 0.118345 6 C 0.504389 7 O -0.630003 8 H 0.408882 9 C -0.929010 10 H 0.256832 11 H 0.222241 12 H 0.310737 13 C -1.074232 14 H 0.235830 15 H 0.268795 16 H 0.264155 17 H 0.251726 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.223469 2 C 0.695111 3 C -0.153104 6 C 0.756116 7 O -0.630003 9 C -0.139200 13 C -0.305452 APT charges: 1 1 O -0.735109 2 C 0.750855 3 C -0.838423 4 H 0.302253 5 H 0.434913 6 C 0.592331 7 O -0.541079 8 H 0.623372 9 C -1.876506 10 H 0.597307 11 H 0.167743 12 H 0.765360 13 C -2.049423 14 H 0.335037 15 H 0.488383 16 H 0.699296 17 H 0.283690 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.111737 2 C 0.750855 3 C -0.101257 6 C 0.876021 7 O -0.541079 9 C -0.346096 13 C -0.526707 Electronic spatial extent (au): = 1132.7476 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0565 Y= -3.1151 Z= 1.6710 Tot= 4.0897 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5136 YY= -48.9456 ZZ= -44.0072 XY= 0.1114 XZ= -1.7959 YZ= 0.9511 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3086 YY= -5.1235 ZZ= -0.1851 XY= 0.1114 XZ= -1.7959 YZ= 0.9511 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.1405 YYY= -50.9047 ZZZ= 14.5857 XYY= 2.4579 XXY= -24.7122 XXZ= 12.5035 XZZ= -6.5362 YZZ= -12.8583 YYZ= 2.7530 XYZ= -4.1012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -971.4680 YYYY= -296.2543 ZZZZ= -156.3542 XXXY= 51.7270 XXXZ= -5.3219 YYYX= 52.2533 YYYZ= 0.1108 ZZZX= 9.3811 ZZZY= -3.7467 XXYY= -242.9554 XXZZ= -198.7235 YYZZ= -74.7078 XXYZ= 2.5848 YYXZ= -7.3600 ZZXY= 16.9675 N-N= 2.985466897250D+02 E-N=-1.407545894283D+03 KE= 3.453075052564D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.363 6.137 87.836 7.379 1.675 83.371 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000033173 -0.000069466 0.000024468 2 6 0.000020731 -0.000005812 -0.000011145 3 6 0.000114393 -0.000010711 -0.000014580 4 1 0.000078193 -0.000040751 -0.000032657 5 1 0.000136498 0.000026829 -0.000052799 6 6 -0.000051999 -0.000067351 -0.000072093 7 8 -0.000003453 -0.000100115 -0.000072036 8 1 -0.000023699 -0.000050184 0.000016494 9 6 -0.000087088 0.000055031 0.000070440 10 1 -0.000127501 0.000098389 0.000167271 11 1 -0.000234870 0.000086133 0.000002935 12 1 0.000043286 0.000075471 0.000032449 13 6 0.000069970 0.000009941 0.000023858 14 1 0.000015132 -0.000042025 -0.000014239 15 1 0.000100902 0.000073122 -0.000010624 16 1 -0.000013870 0.000051056 0.000077954 17 1 -0.000003453 -0.000089556 -0.000135698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234870 RMS 0.000074353 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt153 Step number 1 out of a maximum of 40 Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 5.99512 # OF POINTS ALONG THE PATH = 153 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.294850 1.414383 0.049600 2 6 0 1.486320 0.103476 -0.257505 3 6 0 0.743424 -0.578746 -1.129418 4 1 0 -0.061453 -0.113548 -1.681175 5 1 0 0.957266 -1.620043 -1.314013 6 6 0 -1.712227 0.752332 0.382591 7 8 0 -1.500854 1.679710 -0.365078 8 1 0 0.453599 1.730183 -0.316796 9 6 0 -2.816749 -0.230504 0.210106 10 1 0 -3.411986 -0.002719 -0.669467 11 1 0 -2.372633 -1.224889 0.123210 12 1 0 -3.439262 -0.239798 1.106252 13 6 0 2.636122 -0.466003 0.505365 14 1 0 2.460708 -0.363030 1.577003 15 1 0 2.782501 -1.514949 0.263500 16 1 0 3.546847 0.085966 0.268891 17 1 0 -1.046475 0.588178 1.246934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.359945 0.000000 3 C 2.380487 1.333249 0.000000 4 H 2.677632 2.114128 1.081052 0.000000 5 H 3.343822 2.089647 1.078936 1.855297 0.000000 6 C 3.097048 3.325874 3.176187 2.780995 3.953837 7 O 2.838717 3.379244 3.274389 2.649483 4.222701 8 H 0.970402 1.927746 2.464855 2.350777 3.531592 9 C 4.431327 4.341267 3.819742 3.343991 4.300808 10 H 4.967851 4.916746 4.220284 3.501701 4.703355 11 H 4.519027 4.098904 3.419998 3.135672 3.648285 12 H 5.124904 5.122404 4.754783 4.381242 5.205018 13 C 2.354270 1.492757 2.503504 3.490286 2.731392 14 H 2.617515 2.128963 3.212525 4.127864 3.492620 15 H 3.292392 2.137950 2.640933 3.719376 2.414761 16 H 2.623789 2.126775 3.202544 4.106384 3.481663 17 H 2.756452 2.985519 3.195700 3.168045 3.930607 6 7 8 9 10 6 C 0.000000 7 O 1.209843 0.000000 8 H 2.477123 1.955700 0.000000 9 C 1.488518 2.389840 3.849298 0.000000 10 H 2.136846 2.564303 4.250891 1.086206 0.000000 11 H 2.100670 3.071664 4.112620 1.092516 1.789495 12 H 2.119117 3.099476 4.589145 1.091186 1.791683 13 C 4.517472 4.740920 3.203528 5.465934 6.178550 14 H 4.481522 4.861938 3.463597 5.453212 6.298015 15 H 5.035605 5.380342 4.036262 5.744932 6.444295 16 H 5.302342 5.331155 3.551713 6.371731 7.022374 17 H 1.103296 1.999122 2.449419 2.208873 3.101193 11 12 13 14 15 11 H 0.000000 12 H 1.753417 0.000000 13 C 5.080313 6.109216 0.000000 14 H 5.120303 5.920003 1.090772 0.000000 15 H 5.165193 6.406759 1.086376 1.776446 0.000000 16 H 6.064635 7.043650 1.090875 1.758537 1.774030 17 H 2.511705 2.535895 3.901634 3.648846 4.477872 16 17 16 H 0.000000 17 H 4.723070 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4933243 1.2425131 1.1171203 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 298.4352908633 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.294850 1.414383 0.049600 2 C 2 1.9255 1.100 1.486320 0.103476 -0.257505 3 C 3 1.9255 1.100 0.743424 -0.578746 -1.129418 4 H 4 1.4430 1.100 -0.061453 -0.113548 -1.681175 5 H 5 1.4430 1.100 0.957266 -1.620043 -1.314013 6 C 6 1.9255 1.100 -1.712227 0.752332 0.382591 7 O 7 1.7500 1.100 -1.500854 1.679710 -0.365078 8 H 8 1.4430 1.100 0.453599 1.730183 -0.316796 9 C 9 1.9255 1.100 -2.816749 -0.230504 0.210106 10 H 10 1.4430 1.100 -3.411986 -0.002719 -0.669467 11 H 11 1.4430 1.100 -2.372633 -1.224889 0.123210 12 H 12 1.4430 1.100 -3.439262 -0.239798 1.106252 13 C 13 1.9255 1.100 2.636122 -0.466003 0.505365 14 H 14 1.4430 1.100 2.460708 -0.363030 1.577003 15 H 15 1.4430 1.100 2.782501 -1.514949 0.263500 16 H 16 1.4430 1.100 3.546847 0.085966 0.268891 17 H 17 1.4430 1.100 -1.046475 0.588178 1.246934 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.50D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000490 -0.002433 -0.000814 Rot= 1.000000 0.000657 0.000370 -0.000136 Ang= 0.09 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5955843. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1394. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1405 1048. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 1394. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1393 1158. Error on total polarization charges = 0.01174 SCF Done: E(RM062X) = -346.966292607 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.97742500D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64638 -19.64531 -10.64562 -10.60281 -10.54504 Alpha occ. eigenvalues -- -10.53243 -10.51545 -1.19517 -1.17704 -0.87823 Alpha occ. eigenvalues -- -0.85707 -0.78771 -0.67729 -0.67371 -0.58164 Alpha occ. eigenvalues -- -0.56313 -0.54447 -0.52977 -0.52249 -0.50973 Alpha occ. eigenvalues -- -0.47074 -0.46265 -0.44957 -0.44296 -0.43347 Alpha occ. eigenvalues -- -0.42172 -0.35128 -0.29126 Alpha virt. eigenvalues -- 0.00094 0.01407 0.03009 0.03609 0.03764 Alpha virt. eigenvalues -- 0.05784 0.05909 0.06345 0.07513 0.07900 Alpha virt. eigenvalues -- 0.08576 0.09207 0.10323 0.11193 0.11745 Alpha virt. eigenvalues -- 0.12997 0.13537 0.14488 0.14983 0.15725 Alpha virt. eigenvalues -- 0.16014 0.16506 0.17591 0.18165 0.18627 Alpha virt. eigenvalues -- 0.20098 0.20741 0.21616 0.21964 0.23295 Alpha virt. eigenvalues -- 0.24215 0.24368 0.24751 0.25515 0.26142 Alpha virt. eigenvalues -- 0.26494 0.26947 0.27536 0.27790 0.27915 Alpha virt. eigenvalues -- 0.28957 0.29278 0.29913 0.30187 0.30583 Alpha virt. eigenvalues -- 0.31040 0.31202 0.31719 0.32269 0.33165 Alpha virt. eigenvalues -- 0.33597 0.34283 0.34484 0.35064 0.35755 Alpha virt. eigenvalues -- 0.36117 0.36325 0.37318 0.37961 0.38412 Alpha virt. eigenvalues -- 0.39748 0.40346 0.40911 0.41096 0.41358 Alpha virt. eigenvalues -- 0.42781 0.42869 0.43822 0.43989 0.44631 Alpha virt. eigenvalues -- 0.45221 0.45926 0.46636 0.46729 0.47467 Alpha virt. eigenvalues -- 0.48582 0.48865 0.49764 0.50328 0.51112 Alpha virt. eigenvalues -- 0.52027 0.52305 0.53482 0.54350 0.54587 Alpha virt. eigenvalues -- 0.55656 0.56285 0.57987 0.58704 0.59350 Alpha virt. eigenvalues -- 0.60586 0.62455 0.62923 0.63016 0.64137 Alpha virt. eigenvalues -- 0.65057 0.65771 0.65901 0.67986 0.68191 Alpha virt. eigenvalues -- 0.69040 0.69590 0.70585 0.71495 0.71905 Alpha virt. eigenvalues -- 0.73186 0.73979 0.74824 0.75321 0.75535 Alpha virt. eigenvalues -- 0.75881 0.76246 0.77516 0.78451 0.79140 Alpha virt. eigenvalues -- 0.80274 0.80812 0.82025 0.82686 0.83530 Alpha virt. eigenvalues -- 0.84332 0.87171 0.87592 0.88466 0.88957 Alpha virt. eigenvalues -- 0.91482 0.92314 0.95436 0.97779 0.98509 Alpha virt. eigenvalues -- 0.99949 1.00568 1.01824 1.02860 1.04751 Alpha virt. eigenvalues -- 1.05989 1.06788 1.08273 1.08591 1.09733 Alpha virt. eigenvalues -- 1.11233 1.12029 1.13079 1.15950 1.16759 Alpha virt. eigenvalues -- 1.19757 1.20081 1.21083 1.22084 1.24233 Alpha virt. eigenvalues -- 1.24569 1.26139 1.26503 1.27394 1.29340 Alpha virt. eigenvalues -- 1.30027 1.31087 1.32013 1.33651 1.34585 Alpha virt. eigenvalues -- 1.35213 1.37709 1.38365 1.39808 1.42022 Alpha virt. eigenvalues -- 1.42820 1.45828 1.46852 1.49611 1.51297 Alpha virt. eigenvalues -- 1.54326 1.55833 1.57455 1.57907 1.60020 Alpha virt. eigenvalues -- 1.61334 1.62310 1.64357 1.64745 1.65377 Alpha virt. eigenvalues -- 1.65650 1.66144 1.66600 1.69074 1.69921 Alpha virt. eigenvalues -- 1.72530 1.76344 1.83075 1.83878 1.87112 Alpha virt. eigenvalues -- 1.87172 1.88762 1.89969 1.90619 1.94754 Alpha virt. eigenvalues -- 2.00128 2.00368 2.03490 2.07428 2.08193 Alpha virt. eigenvalues -- 2.10310 2.12949 2.14794 2.17759 2.18691 Alpha virt. eigenvalues -- 2.21805 2.24058 2.26887 2.27829 2.31153 Alpha virt. eigenvalues -- 2.35998 2.40895 2.43798 2.48022 2.50533 Alpha virt. eigenvalues -- 2.55115 2.57984 2.62589 2.66352 2.70619 Alpha virt. eigenvalues -- 2.72897 2.74423 2.77805 2.78837 2.79997 Alpha virt. eigenvalues -- 2.81284 2.82175 2.84406 2.84855 2.86327 Alpha virt. eigenvalues -- 2.88307 2.88866 2.90538 2.91464 2.93711 Alpha virt. eigenvalues -- 2.95635 2.95900 2.97506 2.98950 3.01115 Alpha virt. eigenvalues -- 3.02116 3.02571 3.04792 3.06036 3.06423 Alpha virt. eigenvalues -- 3.06494 3.09285 3.09923 3.11858 3.13178 Alpha virt. eigenvalues -- 3.14648 3.17756 3.20528 3.21790 3.22904 Alpha virt. eigenvalues -- 3.25195 3.25398 3.25924 3.28127 3.28642 Alpha virt. eigenvalues -- 3.30985 3.32807 3.34812 3.35622 3.36460 Alpha virt. eigenvalues -- 3.37541 3.39315 3.42167 3.43673 3.46951 Alpha virt. eigenvalues -- 3.47701 3.48420 3.48595 3.50417 3.51871 Alpha virt. eigenvalues -- 3.52670 3.53498 3.54851 3.55252 3.55632 Alpha virt. eigenvalues -- 3.57492 3.61238 3.61546 3.62840 3.65922 Alpha virt. eigenvalues -- 3.67766 3.68329 3.70334 3.72795 3.73581 Alpha virt. eigenvalues -- 3.75709 3.77135 3.79085 3.85096 3.88287 Alpha virt. eigenvalues -- 3.89774 3.90457 3.91403 3.92523 3.95213 Alpha virt. eigenvalues -- 3.96481 3.98123 3.99255 4.00930 4.02377 Alpha virt. eigenvalues -- 4.03225 4.07329 4.08107 4.09500 4.10515 Alpha virt. eigenvalues -- 4.11095 4.12816 4.12948 4.14419 4.15734 Alpha virt. eigenvalues -- 4.16753 4.18697 4.19823 4.20558 4.21414 Alpha virt. eigenvalues -- 4.25461 4.27193 4.28075 4.31369 4.34387 Alpha virt. eigenvalues -- 4.35483 4.37632 4.39152 4.40593 4.44031 Alpha virt. eigenvalues -- 4.47087 4.52014 4.53636 4.59070 4.62049 Alpha virt. eigenvalues -- 4.63984 4.65683 4.67271 4.69034 4.70483 Alpha virt. eigenvalues -- 4.71466 4.75455 4.76378 4.81661 4.84124 Alpha virt. eigenvalues -- 4.89558 4.91411 4.95676 4.98534 5.00310 Alpha virt. eigenvalues -- 5.04138 5.08961 5.09745 5.09829 5.13177 Alpha virt. eigenvalues -- 5.16534 5.19684 5.21439 5.23583 5.24285 Alpha virt. eigenvalues -- 5.27938 5.30097 5.32103 5.34729 5.36226 Alpha virt. eigenvalues -- 5.38489 5.39636 5.40449 5.44581 5.45893 Alpha virt. eigenvalues -- 5.50431 5.52316 5.57864 5.58798 5.61454 Alpha virt. eigenvalues -- 5.63910 5.67213 5.68884 5.71376 5.72419 Alpha virt. eigenvalues -- 5.84973 5.92525 6.13634 6.21612 6.25931 Alpha virt. eigenvalues -- 6.40342 6.43729 6.60488 6.67569 6.72397 Alpha virt. eigenvalues -- 6.76719 6.83478 6.85898 6.87264 6.93840 Alpha virt. eigenvalues -- 7.10113 7.22141 7.24564 7.48888 7.64629 Alpha virt. eigenvalues -- 23.19401 23.64009 23.72593 23.81273 23.90936 Alpha virt. eigenvalues -- 44.41775 44.57626 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.715309 -0.105105 -0.029120 -0.011047 -0.005111 -0.021988 2 C -0.105105 5.880112 -0.293967 -0.075588 -0.043057 0.029728 3 C -0.029120 -0.293967 6.172664 0.405102 0.473956 0.039633 4 H -0.011047 -0.075588 0.405102 0.466793 -0.024101 -0.003061 5 H -0.005111 -0.043057 0.473956 -0.024101 0.501987 -0.003208 6 C -0.021988 0.029728 0.039633 -0.003061 -0.003208 5.216187 7 O 0.004554 0.008138 0.010825 0.013534 -0.000539 0.071093 8 H 0.082059 0.060433 -0.099165 -0.005066 0.003181 0.000258 9 C -0.002675 0.009557 -0.020371 -0.007496 -0.000206 -0.062324 10 H 0.000048 -0.000632 0.000906 0.001074 0.000006 -0.039345 11 H -0.000313 0.003946 -0.007124 -0.003469 0.000116 -0.034284 12 H 0.000247 -0.001158 0.001907 0.000035 0.000072 -0.020266 13 C -0.021325 -0.030084 -0.081307 0.005426 -0.009382 -0.005105 14 H 0.009784 -0.066005 0.028489 -0.000089 -0.002057 0.001452 15 H 0.006655 -0.018238 -0.045654 0.000740 -0.011686 -0.001165 16 H -0.013748 -0.043557 -0.017936 0.000552 -0.000030 0.000412 17 H 0.023879 -0.008867 -0.032149 0.001876 0.000954 0.323947 7 8 9 10 11 12 1 O 0.004554 0.082059 -0.002675 0.000048 -0.000313 0.000247 2 C 0.008138 0.060433 0.009557 -0.000632 0.003946 -0.001158 3 C 0.010825 -0.099165 -0.020371 0.000906 -0.007124 0.001907 4 H 0.013534 -0.005066 -0.007496 0.001074 -0.003469 0.000035 5 H -0.000539 0.003181 -0.000206 0.000006 0.000116 0.000072 6 C 0.071093 0.000258 -0.062324 -0.039345 -0.034284 -0.020266 7 O 8.664338 -0.062649 -0.031242 -0.011447 0.003482 -0.009227 8 H -0.062649 0.626691 0.010265 0.000212 0.000493 -0.000254 9 C -0.031242 0.010265 5.977301 0.409717 0.384794 0.363444 10 H -0.011447 0.000212 0.409717 0.352157 0.005172 0.025615 11 H 0.003482 0.000493 0.384794 0.005172 0.417822 0.009132 12 H -0.009227 -0.000254 0.363444 0.025615 0.009132 0.321973 13 C 0.000850 -0.025206 -0.001274 0.000009 -0.000215 0.000038 14 H 0.000615 -0.007074 -0.000161 -0.000002 0.000003 -0.000011 15 H -0.000258 -0.003210 -0.000041 0.000001 -0.000037 0.000006 16 H -0.000121 0.006860 0.000045 -0.000000 -0.000006 -0.000002 17 H -0.031718 0.002620 -0.101367 -0.000439 -0.001309 0.000033 13 14 15 16 17 1 O -0.021325 0.009784 0.006655 -0.013748 0.023879 2 C -0.030084 -0.066005 -0.018238 -0.043557 -0.008867 3 C -0.081307 0.028489 -0.045654 -0.017936 -0.032149 4 H 0.005426 -0.000089 0.000740 0.000552 0.001876 5 H -0.009382 -0.002057 -0.011686 -0.000030 0.000954 6 C -0.005105 0.001452 -0.001165 0.000412 0.323947 7 O 0.000850 0.000615 -0.000258 -0.000121 -0.031718 8 H -0.025206 -0.007074 -0.003210 0.006860 0.002620 9 C -0.001274 -0.000161 -0.000041 0.000045 -0.101367 10 H 0.000009 -0.000002 0.000001 -0.000000 -0.000439 11 H -0.000215 0.000003 -0.000037 -0.000006 -0.001309 12 H 0.000038 -0.000011 0.000006 -0.000002 0.000033 13 C 5.987257 0.412889 0.414571 0.421870 0.004666 14 H 0.412889 0.371183 0.008363 0.009159 -0.002379 15 H 0.414571 0.008363 0.363481 0.016933 0.000673 16 H 0.421870 0.009159 0.016933 0.355281 0.000298 17 H 0.004666 -0.002379 0.000673 0.000298 0.570301 Mulliken charges: 1 1 O -0.632102 2 C 0.694343 3 C -0.506688 4 H 0.234786 5 H 0.119104 6 C 0.508037 7 O -0.630226 8 H 0.409551 9 C -0.927968 10 H 0.256948 11 H 0.221798 12 H 0.308417 13 C -1.073679 14 H 0.235842 15 H 0.268863 16 H 0.263991 17 H 0.248982 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.222551 2 C 0.694343 3 C -0.152797 6 C 0.757019 7 O -0.630226 9 C -0.140805 13 C -0.304982 Electronic spatial extent (au): = 1135.3036 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0753 Y= -3.1021 Z= 1.6795 Tot= 4.0928 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4318 YY= -48.9151 ZZ= -44.0321 XY= 0.0889 XZ= -1.8182 YZ= 0.9665 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3612 YY= -5.1221 ZZ= -0.2391 XY= 0.0889 XZ= -1.8182 YZ= 0.9665 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.3976 YYY= -50.6108 ZZZ= 14.7072 XYY= 2.3669 XXY= -24.5791 XXZ= 12.5990 XZZ= -6.5455 YZZ= -12.8730 YYZ= 2.8052 XYZ= -4.1144 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -975.5004 YYYY= -294.4218 ZZZZ= -156.9200 XXXY= 51.8447 XXXZ= -5.1436 YYYX= 52.2720 YYYZ= 0.3323 ZZZX= 9.3203 ZZZY= -3.6201 XXYY= -243.1446 XXZZ= -199.7226 YYZZ= -74.5628 XXYZ= 2.6784 YYXZ= -7.4252 ZZXY= 17.0210 N-N= 2.984352908633D+02 E-N=-1.407325054674D+03 KE= 3.453083629167D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.316 6.105 87.758 7.339 1.697 83.464 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000031120 -0.000044454 0.000027963 2 6 0.000029995 -0.000008326 -0.000004480 3 6 0.000099797 -0.000014573 -0.000024255 4 1 0.000078878 -0.000040246 -0.000034761 5 1 0.000137266 0.000010227 -0.000054815 6 6 -0.000034605 -0.000051786 -0.000062651 7 8 0.000003472 -0.000092783 -0.000067589 8 1 -0.000024627 -0.000051083 0.000014790 9 6 -0.000099089 0.000055651 0.000054807 10 1 -0.000146776 0.000100234 0.000132502 11 1 -0.000212010 0.000049964 -0.000003075 12 1 0.000008199 0.000079501 0.000063626 13 6 0.000056114 0.000016507 0.000018245 14 1 0.000011391 -0.000033708 0.000000926 15 1 0.000101883 0.000052659 -0.000014827 16 1 0.000006673 0.000062990 0.000068217 17 1 0.000014560 -0.000090775 -0.000114622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212010 RMS 0.000068957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt154 Step number 1 out of a maximum of 40 Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 6.09503 # OF POINTS ALONG THE PATH = 154 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.291862 1.411434 0.053386 2 6 0 1.490547 0.102433 -0.257214 3 6 0 0.753128 -0.580776 -1.133027 4 1 0 -0.052853 -0.117886 -1.685098 5 1 0 0.972593 -1.620432 -1.320370 6 6 0 -1.713824 0.747606 0.377041 7 8 0 -1.499559 1.671891 -0.373677 8 1 0 0.450445 1.724590 -0.315317 9 6 0 -2.828730 -0.225194 0.214680 10 1 0 -3.430996 0.008623 -0.658551 11 1 0 -2.394065 -1.223333 0.122014 12 1 0 -3.441951 -0.230389 1.117270 13 6 0 2.641062 -0.463867 0.506977 14 1 0 2.461621 -0.366243 1.578481 15 1 0 2.793918 -1.511050 0.261373 16 1 0 3.549526 0.094047 0.275725 17 1 0 -1.042724 0.578546 1.236308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.359938 0.000000 3 C 2.380485 1.333270 0.000000 4 H 2.677575 2.114114 1.081044 0.000000 5 H 3.343853 2.089699 1.078957 1.855320 0.000000 6 C 3.095087 3.329642 3.182885 2.785735 3.963034 7 O 2.835887 3.378979 3.275015 2.648790 4.224590 8 H 0.970562 1.927843 2.464747 2.350389 3.531564 9 C 4.436647 4.357312 3.843496 3.365437 4.330488 10 H 4.977963 4.938770 4.251989 3.532938 4.741669 11 H 4.531310 4.122096 3.448599 3.157363 3.684094 12 H 5.122150 5.131229 4.773395 4.399080 5.230918 13 C 2.354324 1.492772 2.503512 3.490283 2.731415 14 H 2.618089 2.128948 3.212048 4.127374 3.491925 15 H 3.292468 2.137998 2.640944 3.719376 2.414767 16 H 2.623356 2.126850 3.203094 4.106931 3.482462 17 H 2.746506 2.979052 3.191059 3.162195 3.928563 6 7 8 9 10 6 C 0.000000 7 O 1.209873 0.000000 8 H 2.473442 1.951589 0.000000 9 C 1.488528 2.389935 3.851693 0.000000 10 H 2.137107 2.564773 4.257691 1.086244 0.000000 11 H 2.100563 3.070533 4.119799 1.092612 1.789475 12 H 2.119160 3.100723 4.585302 1.091208 1.791867 13 C 4.522121 4.741493 3.203796 5.482793 6.200934 14 H 4.485360 4.863730 3.464517 5.465131 6.314093 15 H 5.043276 5.382226 4.036558 5.767995 6.473424 16 H 5.304739 5.329595 3.551381 6.386532 7.043285 17 H 1.103311 1.999038 2.439366 2.208967 3.101474 11 12 13 14 15 11 H 0.000000 12 H 1.753435 0.000000 13 C 5.106612 6.118007 0.000000 14 H 5.141361 5.923119 1.090803 0.000000 15 H 5.197824 6.423294 1.086406 1.776451 0.000000 16 H 6.089778 7.049412 1.090896 1.758573 1.774116 17 H 2.512875 2.534726 3.897284 3.645565 4.476240 16 17 16 H 0.000000 17 H 4.716590 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5076783 1.2368017 1.1143938 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 298.3124245342 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.291862 1.411434 0.053386 2 C 2 1.9255 1.100 1.490547 0.102433 -0.257214 3 C 3 1.9255 1.100 0.753128 -0.580776 -1.133027 4 H 4 1.4430 1.100 -0.052853 -0.117886 -1.685098 5 H 5 1.4430 1.100 0.972593 -1.620432 -1.320370 6 C 6 1.9255 1.100 -1.713824 0.747606 0.377041 7 O 7 1.7500 1.100 -1.499559 1.671891 -0.373677 8 H 8 1.4430 1.100 0.450445 1.724590 -0.315317 9 C 9 1.9255 1.100 -2.828730 -0.225194 0.214680 10 H 10 1.4430 1.100 -3.430996 0.008623 -0.658551 11 H 11 1.4430 1.100 -2.394065 -1.223333 0.122014 12 H 12 1.4430 1.100 -3.441951 -0.230389 1.117270 13 C 13 1.9255 1.100 2.641062 -0.463867 0.506977 14 H 14 1.4430 1.100 2.461621 -0.366243 1.578481 15 H 15 1.4430 1.100 2.793918 -1.511050 0.261373 16 H 16 1.4430 1.100 3.549526 0.094047 0.275725 17 H 17 1.4430 1.100 -1.042724 0.578546 1.236308 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.52D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000607 -0.002449 -0.000762 Rot= 1.000000 0.000631 0.000340 -0.000150 Ang= 0.08 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5938947. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1401. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 1401 1026. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1401. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1373 1007. Error on total polarization charges = 0.01175 SCF Done: E(RM062X) = -346.966340469 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.96764415D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64622 -19.64551 -10.64571 -10.60272 -10.54515 Alpha occ. eigenvalues -- -10.53239 -10.51537 -1.19532 -1.17689 -0.87813 Alpha occ. eigenvalues -- -0.85715 -0.78763 -0.67740 -0.67361 -0.58178 Alpha occ. eigenvalues -- -0.56304 -0.54431 -0.52989 -0.52249 -0.50973 Alpha occ. eigenvalues -- -0.47082 -0.46256 -0.44957 -0.44287 -0.43345 Alpha occ. eigenvalues -- -0.42170 -0.35144 -0.29116 Alpha virt. eigenvalues -- 0.00088 0.01404 0.03005 0.03618 0.03767 Alpha virt. eigenvalues -- 0.05781 0.05895 0.06365 0.07509 0.07908 Alpha virt. eigenvalues -- 0.08592 0.09200 0.10316 0.11205 0.11750 Alpha virt. eigenvalues -- 0.13027 0.13524 0.14482 0.14997 0.15739 Alpha virt. eigenvalues -- 0.15985 0.16506 0.17589 0.18162 0.18589 Alpha virt. eigenvalues -- 0.20135 0.20719 0.21660 0.21946 0.23322 Alpha virt. eigenvalues -- 0.24204 0.24366 0.24711 0.25522 0.26115 Alpha virt. eigenvalues -- 0.26480 0.26948 0.27528 0.27771 0.27914 Alpha virt. eigenvalues -- 0.28897 0.29267 0.29937 0.30197 0.30546 Alpha virt. eigenvalues -- 0.31026 0.31178 0.31737 0.32315 0.33120 Alpha virt. eigenvalues -- 0.33599 0.34274 0.34467 0.35055 0.35730 Alpha virt. eigenvalues -- 0.36080 0.36346 0.37286 0.37943 0.38441 Alpha virt. eigenvalues -- 0.39749 0.40345 0.40905 0.41073 0.41348 Alpha virt. eigenvalues -- 0.42749 0.42882 0.43840 0.43955 0.44562 Alpha virt. eigenvalues -- 0.45230 0.45905 0.46636 0.46723 0.47493 Alpha virt. eigenvalues -- 0.48526 0.48857 0.49739 0.50317 0.51097 Alpha virt. eigenvalues -- 0.52017 0.52426 0.53470 0.54347 0.54617 Alpha virt. eigenvalues -- 0.55607 0.56240 0.57957 0.58726 0.59432 Alpha virt. eigenvalues -- 0.60479 0.62339 0.62909 0.63148 0.64108 Alpha virt. eigenvalues -- 0.64955 0.65778 0.65862 0.67966 0.68170 Alpha virt. eigenvalues -- 0.69074 0.69566 0.70596 0.71495 0.71842 Alpha virt. eigenvalues -- 0.73195 0.73935 0.74844 0.75285 0.75531 Alpha virt. eigenvalues -- 0.75893 0.76205 0.77552 0.78449 0.79153 Alpha virt. eigenvalues -- 0.80283 0.80843 0.82074 0.82747 0.83465 Alpha virt. eigenvalues -- 0.84244 0.87128 0.87615 0.88535 0.88891 Alpha virt. eigenvalues -- 0.91525 0.92207 0.95442 0.97833 0.98504 Alpha virt. eigenvalues -- 0.99932 1.00538 1.01759 1.02771 1.04688 Alpha virt. eigenvalues -- 1.06035 1.06784 1.08251 1.08474 1.09765 Alpha virt. eigenvalues -- 1.11196 1.12074 1.13109 1.15889 1.16660 Alpha virt. eigenvalues -- 1.19816 1.20029 1.21105 1.22027 1.24176 Alpha virt. eigenvalues -- 1.24593 1.26099 1.26446 1.27359 1.29285 Alpha virt. eigenvalues -- 1.30048 1.31050 1.32000 1.33632 1.34577 Alpha virt. eigenvalues -- 1.35114 1.37656 1.38285 1.39772 1.42045 Alpha virt. eigenvalues -- 1.42912 1.45815 1.46894 1.49646 1.51279 Alpha virt. eigenvalues -- 1.54306 1.55752 1.57376 1.57777 1.59853 Alpha virt. eigenvalues -- 1.61310 1.62392 1.64403 1.64700 1.65368 Alpha virt. eigenvalues -- 1.65726 1.66173 1.66568 1.69016 1.69893 Alpha virt. eigenvalues -- 1.72543 1.76262 1.83098 1.83743 1.87003 Alpha virt. eigenvalues -- 1.87202 1.88830 1.89878 1.90609 1.94644 Alpha virt. eigenvalues -- 2.00167 2.00299 2.03379 2.07405 2.08109 Alpha virt. eigenvalues -- 2.10441 2.12916 2.14803 2.17833 2.18579 Alpha virt. eigenvalues -- 2.21701 2.24248 2.26775 2.27850 2.31177 Alpha virt. eigenvalues -- 2.35991 2.40942 2.43822 2.48005 2.50553 Alpha virt. eigenvalues -- 2.55105 2.57975 2.62664 2.66395 2.70515 Alpha virt. eigenvalues -- 2.72875 2.74308 2.77736 2.78909 2.79994 Alpha virt. eigenvalues -- 2.81233 2.82194 2.84380 2.84847 2.86334 Alpha virt. eigenvalues -- 2.88291 2.88889 2.90564 2.91466 2.93750 Alpha virt. eigenvalues -- 2.95646 2.95894 2.97486 2.98938 3.01136 Alpha virt. eigenvalues -- 3.02042 3.02614 3.04757 3.06040 3.06464 Alpha virt. eigenvalues -- 3.06526 3.09244 3.09894 3.11809 3.13141 Alpha virt. eigenvalues -- 3.14647 3.17635 3.20476 3.21819 3.22929 Alpha virt. eigenvalues -- 3.25206 3.25356 3.25902 3.28078 3.28624 Alpha virt. eigenvalues -- 3.30913 3.32768 3.34798 3.35727 3.36298 Alpha virt. eigenvalues -- 3.37531 3.39428 3.42062 3.43627 3.46967 Alpha virt. eigenvalues -- 3.47716 3.48402 3.48588 3.50400 3.51798 Alpha virt. eigenvalues -- 3.52679 3.53461 3.54852 3.55167 3.55610 Alpha virt. eigenvalues -- 3.57476 3.61407 3.61570 3.62740 3.65929 Alpha virt. eigenvalues -- 3.67741 3.68347 3.70304 3.72728 3.73618 Alpha virt. eigenvalues -- 3.75619 3.77063 3.79111 3.85136 3.88290 Alpha virt. eigenvalues -- 3.89701 3.90466 3.91403 3.92508 3.95147 Alpha virt. eigenvalues -- 3.96455 3.98101 3.99164 4.00829 4.02293 Alpha virt. eigenvalues -- 4.03257 4.07291 4.08117 4.09516 4.10371 Alpha virt. eigenvalues -- 4.11082 4.12807 4.12991 4.14436 4.15784 Alpha virt. eigenvalues -- 4.16705 4.18694 4.19685 4.20580 4.21297 Alpha virt. eigenvalues -- 4.25501 4.27132 4.28001 4.31269 4.34304 Alpha virt. eigenvalues -- 4.35502 4.37650 4.39058 4.40656 4.44022 Alpha virt. eigenvalues -- 4.47089 4.51997 4.53662 4.59092 4.62030 Alpha virt. eigenvalues -- 4.63915 4.65808 4.67265 4.68934 4.70483 Alpha virt. eigenvalues -- 4.71483 4.75439 4.76361 4.81664 4.84121 Alpha virt. eigenvalues -- 4.89560 4.91372 4.95709 4.98506 5.00316 Alpha virt. eigenvalues -- 5.04151 5.08953 5.09740 5.09843 5.13155 Alpha virt. eigenvalues -- 5.16499 5.19677 5.21351 5.23573 5.24234 Alpha virt. eigenvalues -- 5.27945 5.30078 5.32056 5.34713 5.36381 Alpha virt. eigenvalues -- 5.38513 5.39669 5.40452 5.44537 5.45910 Alpha virt. eigenvalues -- 5.50440 5.52313 5.57869 5.58742 5.61441 Alpha virt. eigenvalues -- 5.63905 5.67184 5.68882 5.71310 5.72430 Alpha virt. eigenvalues -- 5.84985 5.92549 6.13610 6.21550 6.25949 Alpha virt. eigenvalues -- 6.40329 6.43694 6.60304 6.67574 6.72600 Alpha virt. eigenvalues -- 6.76873 6.83512 6.85900 6.87252 6.93860 Alpha virt. eigenvalues -- 7.10162 7.22164 7.24592 7.48964 7.64647 Alpha virt. eigenvalues -- 23.19402 23.63920 23.72577 23.81160 23.90902 Alpha virt. eigenvalues -- 44.41607 44.57698 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.715181 -0.103333 -0.030868 -0.010998 -0.005191 -0.023194 2 C -0.103333 5.877857 -0.287168 -0.078702 -0.042607 0.031488 3 C -0.030868 -0.287168 6.158062 0.410043 0.471853 0.039103 4 H -0.010998 -0.078702 0.410043 0.469500 -0.025067 -0.002998 5 H -0.005191 -0.042607 0.471853 -0.025067 0.503772 -0.003376 6 C -0.023194 0.031488 0.039103 -0.002998 -0.003376 5.212376 7 O 0.004537 0.007128 0.012423 0.013573 -0.000557 0.072531 8 H 0.082154 0.059266 -0.098202 -0.005166 0.003307 -0.000156 9 C -0.002661 0.010055 -0.021071 -0.007355 -0.000209 -0.061759 10 H 0.000045 -0.000601 0.000829 0.001025 0.000008 -0.040214 11 H -0.000294 0.003740 -0.006233 -0.003283 0.000103 -0.032873 12 H 0.000252 -0.001133 0.001816 0.000040 0.000066 -0.020942 13 C -0.021357 -0.032511 -0.078513 0.005245 -0.009268 -0.005216 14 H 0.009647 -0.065666 0.027880 -0.000052 -0.002123 0.001579 15 H 0.006741 -0.018412 -0.045604 0.000751 -0.011720 -0.001185 16 H -0.013819 -0.043199 -0.017725 0.000524 0.000054 0.000361 17 H 0.025013 -0.009754 -0.032870 0.001684 0.001078 0.322719 7 8 9 10 11 12 1 O 0.004537 0.082154 -0.002661 0.000045 -0.000294 0.000252 2 C 0.007128 0.059266 0.010055 -0.000601 0.003740 -0.001133 3 C 0.012423 -0.098202 -0.021071 0.000829 -0.006233 0.001816 4 H 0.013573 -0.005166 -0.007355 0.001025 -0.003283 0.000040 5 H -0.000557 0.003307 -0.000209 0.000008 0.000103 0.000066 6 C 0.072531 -0.000156 -0.061759 -0.040214 -0.032873 -0.020942 7 O 8.665627 -0.064223 -0.032745 -0.010930 0.003362 -0.009286 8 H -0.064223 0.627914 0.010372 0.000225 0.000433 -0.000236 9 C -0.032745 0.010372 5.975233 0.409608 0.384270 0.365707 10 H -0.010930 0.000225 0.409608 0.352655 0.005247 0.025381 11 H 0.003362 0.000433 0.384270 0.005247 0.416564 0.009110 12 H -0.009286 -0.000236 0.365707 0.025381 0.009110 0.323537 13 C 0.000867 -0.025459 -0.001238 0.000010 -0.000214 0.000043 14 H 0.000621 -0.007004 -0.000165 -0.000003 0.000008 -0.000012 15 H -0.000256 -0.003246 -0.000033 0.000001 -0.000037 0.000007 16 H -0.000131 0.006877 0.000043 -0.000000 -0.000007 -0.000002 17 H -0.032125 0.002878 -0.101193 -0.000292 -0.001252 -0.000433 13 14 15 16 17 1 O -0.021357 0.009647 0.006741 -0.013819 0.025013 2 C -0.032511 -0.065666 -0.018412 -0.043199 -0.009754 3 C -0.078513 0.027880 -0.045604 -0.017725 -0.032870 4 H 0.005245 -0.000052 0.000751 0.000524 0.001684 5 H -0.009268 -0.002123 -0.011720 0.000054 0.001078 6 C -0.005216 0.001579 -0.001185 0.000361 0.322719 7 O 0.000867 0.000621 -0.000256 -0.000131 -0.032125 8 H -0.025459 -0.007004 -0.003246 0.006877 0.002878 9 C -0.001238 -0.000165 -0.000033 0.000043 -0.101193 10 H 0.000010 -0.000003 0.000001 -0.000000 -0.000292 11 H -0.000214 0.000008 -0.000037 -0.000007 -0.001252 12 H 0.000043 -0.000012 0.000007 -0.000002 -0.000433 13 C 5.986669 0.413362 0.414456 0.421522 0.004595 14 H 0.413362 0.371031 0.008423 0.009127 -0.002483 15 H 0.414456 0.008423 0.363632 0.016890 0.000681 16 H 0.421522 0.009127 0.016890 0.355335 0.000338 17 H 0.004595 -0.002483 0.000681 0.000338 0.575196 Mulliken charges: 1 1 O -0.631855 2 C 0.693549 3 C -0.503758 4 H 0.231234 5 H 0.119875 6 C 0.511755 7 O -0.630418 8 H 0.410266 9 C -0.926862 10 H 0.257004 11 H 0.221355 12 H 0.306083 13 C -1.072992 14 H 0.235828 15 H 0.268907 16 H 0.263810 17 H 0.246219 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.221589 2 C 0.693549 3 C -0.152649 6 C 0.757973 7 O -0.630418 9 C -0.142420 13 C -0.304447 Electronic spatial extent (au): = 1137.9574 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0954 Y= -3.0894 Z= 1.6875 Tot= 4.0966 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3486 YY= -48.8863 ZZ= -44.0561 XY= 0.0645 XZ= -1.8378 YZ= 0.9807 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4150 YY= -5.1226 ZZ= -0.2924 XY= 0.0645 XZ= -1.8378 YZ= 0.9807 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.6738 YYY= -50.3179 ZZZ= 14.8223 XYY= 2.2703 XXY= -24.4433 XXZ= 12.6894 XZZ= -6.5597 YZZ= -12.8836 YYZ= 2.8515 XYZ= -4.1223 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -979.6490 YYYY= -292.5850 ZZZZ= -157.4955 XXXY= 51.9217 XXXZ= -4.9189 YYYX= 52.2565 YYYZ= 0.5186 ZZZX= 9.3128 ZZZY= -3.5158 XXYY= -243.3608 XXZZ= -200.7503 YYZZ= -74.4166 XXYZ= 2.7635 YYXZ= -7.4605 ZZXY= 17.0600 N-N= 2.983124245342D+02 E-N=-1.407080360032D+03 KE= 3.453076725415D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.280 6.076 87.689 7.297 1.723 83.560 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000032330 -0.000062917 0.000017301 2 6 0.000022436 -0.000005067 -0.000014128 3 6 0.000113106 -0.000009778 -0.000014532 4 1 0.000080544 -0.000041651 -0.000034903 5 1 0.000134184 0.000023939 -0.000048938 6 6 -0.000052990 -0.000065259 -0.000070419 7 8 -0.000005860 -0.000110884 -0.000049453 8 1 -0.000021163 -0.000052477 0.000015408 9 6 -0.000083299 0.000055260 0.000065222 10 1 -0.000113659 0.000101230 0.000157239 11 1 -0.000235082 0.000087069 0.000007977 12 1 0.000029692 0.000074586 0.000026179 13 6 0.000068073 0.000014743 0.000019745 14 1 0.000017964 -0.000032277 -0.000013598 15 1 0.000098841 0.000071888 -0.000007778 16 1 -0.000009590 0.000051988 0.000069558 17 1 -0.000010867 -0.000100394 -0.000124880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235082 RMS 0.000072379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt155 Step number 1 out of a maximum of 40 Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 6.19499 # OF POINTS ALONG THE PATH = 155 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.288938 1.408507 0.056900 2 6 0 1.494891 0.101464 -0.257064 3 6 0 0.763006 -0.582756 -1.136722 4 1 0 -0.044072 -0.122237 -1.689159 5 1 0 0.988054 -1.620748 -1.326651 6 6 0 -1.715621 0.742532 0.371842 7 8 0 -1.498297 1.663854 -0.381664 8 1 0 0.447230 1.718891 -0.313889 9 6 0 -2.840778 -0.219863 0.219233 10 1 0 -3.449381 0.020213 -0.647853 11 1 0 -2.415990 -1.221768 0.121215 12 1 0 -3.445046 -0.220833 1.127793 13 6 0 2.646129 -0.461564 0.508478 14 1 0 2.462830 -0.369064 1.579790 15 1 0 2.805368 -1.506972 0.259396 16 1 0 3.552276 0.102122 0.282246 17 1 0 -1.039538 0.568220 1.226108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.359909 0.000000 3 C 2.380434 1.333270 0.000000 4 H 2.677464 2.114082 1.081036 0.000000 5 H 3.343820 2.089716 1.078957 1.855325 0.000000 6 C 3.093556 3.333749 3.189945 2.790990 3.972384 7 O 2.833058 3.378722 3.275799 2.648478 4.226530 8 H 0.970719 1.927925 2.464619 2.349999 3.531482 9 C 4.442128 4.373573 3.867501 3.387190 4.360298 10 H 4.987555 4.960357 4.283313 3.563810 4.779576 11 H 4.544114 4.145965 3.478039 3.180003 3.720621 12 H 5.119781 5.140494 4.792360 4.417189 5.257036 13 C 2.354369 1.492784 2.503502 3.490262 2.731413 14 H 2.618582 2.128928 3.211620 4.126924 3.491286 15 H 3.292504 2.138024 2.640940 3.719363 2.414771 16 H 2.622998 2.126896 3.203522 4.107370 3.483111 17 H 2.737687 2.973380 3.186985 3.156971 3.926740 6 7 8 9 10 6 C 0.000000 7 O 1.209890 0.000000 8 H 2.470107 1.947485 0.000000 9 C 1.488446 2.389921 3.854087 0.000000 10 H 2.137158 2.564983 4.263873 1.086219 0.000000 11 H 2.100430 3.069505 4.127326 1.092642 1.789379 12 H 2.119066 3.101666 4.581570 1.091155 1.791937 13 C 4.526961 4.741942 3.204033 5.499839 6.222897 14 H 4.489348 4.865242 3.465288 5.477375 6.329942 15 H 5.050966 5.383923 4.036789 5.791134 6.502098 16 H 5.307438 5.328045 3.551145 6.401468 7.063638 17 H 1.103288 1.998951 2.430250 2.208923 3.101513 11 12 13 14 15 11 H 0.000000 12 H 1.753290 0.000000 13 C 5.133510 6.127308 0.000000 14 H 5.163083 5.926995 1.090809 0.000000 15 H 5.230967 6.440181 1.086406 1.776403 0.000000 16 H 6.115457 7.055619 1.090883 1.758559 1.774142 17 H 2.513855 2.533523 3.893531 3.642825 4.474847 16 17 16 H 0.000000 17 H 4.710932 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5224576 1.2310114 1.1115977 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 298.1888411903 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.288938 1.408507 0.056900 2 C 2 1.9255 1.100 1.494891 0.101464 -0.257064 3 C 3 1.9255 1.100 0.763006 -0.582756 -1.136722 4 H 4 1.4430 1.100 -0.044072 -0.122237 -1.689159 5 H 5 1.4430 1.100 0.988054 -1.620748 -1.326651 6 C 6 1.9255 1.100 -1.715621 0.742532 0.371842 7 O 7 1.7500 1.100 -1.498297 1.663854 -0.381664 8 H 8 1.4430 1.100 0.447230 1.718891 -0.313889 9 C 9 1.9255 1.100 -2.840778 -0.219863 0.219233 10 H 10 1.4430 1.100 -3.449381 0.020213 -0.647853 11 H 11 1.4430 1.100 -2.415990 -1.221768 0.121215 12 H 12 1.4430 1.100 -3.445046 -0.220833 1.127793 13 C 13 1.9255 1.100 2.646129 -0.461564 0.508478 14 H 14 1.4430 1.100 2.462830 -0.369064 1.579790 15 H 15 1.4430 1.100 2.805368 -1.506972 0.259396 16 H 16 1.4430 1.100 3.552276 0.102122 0.282246 17 H 17 1.4430 1.100 -1.039538 0.568220 1.226108 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.53D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000676 -0.002509 -0.000731 Rot= 1.000000 0.000597 0.000311 -0.000173 Ang= 0.08 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5955843. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1377. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1377 1246. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1399. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-12 for 1109 1072. Error on total polarization charges = 0.01176 SCF Done: E(RM062X) = -346.966388126 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.96259564D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64605 -19.64571 -10.64579 -10.60262 -10.54522 Alpha occ. eigenvalues -- -10.53234 -10.51527 -1.19548 -1.17675 -0.87803 Alpha occ. eigenvalues -- -0.85726 -0.78755 -0.67751 -0.67352 -0.58194 Alpha occ. eigenvalues -- -0.56295 -0.54415 -0.53003 -0.52250 -0.50974 Alpha occ. eigenvalues -- -0.47091 -0.46249 -0.44957 -0.44278 -0.43342 Alpha occ. eigenvalues -- -0.42168 -0.35160 -0.29106 Alpha virt. eigenvalues -- 0.00083 0.01400 0.03002 0.03627 0.03770 Alpha virt. eigenvalues -- 0.05778 0.05881 0.06385 0.07505 0.07916 Alpha virt. eigenvalues -- 0.08608 0.09194 0.10308 0.11216 0.11756 Alpha virt. eigenvalues -- 0.13053 0.13513 0.14475 0.15011 0.15754 Alpha virt. eigenvalues -- 0.15956 0.16508 0.17588 0.18161 0.18552 Alpha virt. eigenvalues -- 0.20171 0.20693 0.21706 0.21929 0.23347 Alpha virt. eigenvalues -- 0.24187 0.24370 0.24671 0.25531 0.26088 Alpha virt. eigenvalues -- 0.26466 0.26949 0.27519 0.27753 0.27914 Alpha virt. eigenvalues -- 0.28835 0.29255 0.29960 0.30209 0.30509 Alpha virt. eigenvalues -- 0.31014 0.31155 0.31753 0.32363 0.33073 Alpha virt. eigenvalues -- 0.33604 0.34259 0.34458 0.35044 0.35704 Alpha virt. eigenvalues -- 0.36043 0.36370 0.37260 0.37927 0.38470 Alpha virt. eigenvalues -- 0.39744 0.40346 0.40894 0.41052 0.41340 Alpha virt. eigenvalues -- 0.42715 0.42893 0.43853 0.43920 0.44498 Alpha virt. eigenvalues -- 0.45233 0.45892 0.46619 0.46730 0.47515 Alpha virt. eigenvalues -- 0.48470 0.48851 0.49713 0.50309 0.51085 Alpha virt. eigenvalues -- 0.52005 0.52544 0.53460 0.54347 0.54650 Alpha virt. eigenvalues -- 0.55557 0.56193 0.57925 0.58744 0.59508 Alpha virt. eigenvalues -- 0.60377 0.62225 0.62889 0.63268 0.64087 Alpha virt. eigenvalues -- 0.64861 0.65781 0.65834 0.67941 0.68149 Alpha virt. eigenvalues -- 0.69110 0.69542 0.70610 0.71491 0.71785 Alpha virt. eigenvalues -- 0.73204 0.73891 0.74866 0.75244 0.75527 Alpha virt. eigenvalues -- 0.75903 0.76171 0.77577 0.78455 0.79171 Alpha virt. eigenvalues -- 0.80290 0.80877 0.82117 0.82789 0.83407 Alpha virt. eigenvalues -- 0.84168 0.87079 0.87611 0.88593 0.88845 Alpha virt. eigenvalues -- 0.91583 0.92119 0.95447 0.97883 0.98498 Alpha virt. eigenvalues -- 0.99909 1.00511 1.01696 1.02693 1.04624 Alpha virt. eigenvalues -- 1.06085 1.06764 1.08220 1.08391 1.09797 Alpha virt. eigenvalues -- 1.11154 1.12127 1.13142 1.15812 1.16573 Alpha virt. eigenvalues -- 1.19868 1.19982 1.21132 1.21974 1.24106 Alpha virt. eigenvalues -- 1.24627 1.26023 1.26437 1.27327 1.29204 Alpha virt. eigenvalues -- 1.30080 1.31026 1.31993 1.33632 1.34556 Alpha virt. eigenvalues -- 1.35031 1.37603 1.38219 1.39737 1.42057 Alpha virt. eigenvalues -- 1.43008 1.45805 1.46936 1.49672 1.51261 Alpha virt. eigenvalues -- 1.54278 1.55678 1.57286 1.57662 1.59692 Alpha virt. eigenvalues -- 1.61279 1.62478 1.64445 1.64645 1.65366 Alpha virt. eigenvalues -- 1.65798 1.66222 1.66560 1.68961 1.69869 Alpha virt. eigenvalues -- 1.72563 1.76184 1.83107 1.83625 1.86900 Alpha virt. eigenvalues -- 1.87228 1.88892 1.89792 1.90604 1.94532 Alpha virt. eigenvalues -- 2.00079 2.00342 2.03267 2.07380 2.08028 Alpha virt. eigenvalues -- 2.10574 2.12876 2.14816 2.17909 2.18470 Alpha virt. eigenvalues -- 2.21603 2.24433 2.26656 2.27879 2.31198 Alpha virt. eigenvalues -- 2.35981 2.40991 2.43844 2.47988 2.50575 Alpha virt. eigenvalues -- 2.55091 2.57975 2.62740 2.66440 2.70412 Alpha virt. eigenvalues -- 2.72852 2.74200 2.77658 2.78971 2.79997 Alpha virt. eigenvalues -- 2.81177 2.82217 2.84358 2.84844 2.86344 Alpha virt. eigenvalues -- 2.88273 2.88918 2.90587 2.91459 2.93790 Alpha virt. eigenvalues -- 2.95673 2.95894 2.97462 2.98930 3.01143 Alpha virt. eigenvalues -- 3.01972 3.02665 3.04717 3.06043 3.06487 Alpha virt. eigenvalues -- 3.06581 3.09199 3.09869 3.11766 3.13118 Alpha virt. eigenvalues -- 3.14649 3.17509 3.20417 3.21852 3.22961 Alpha virt. eigenvalues -- 3.25206 3.25315 3.25900 3.28027 3.28607 Alpha virt. eigenvalues -- 3.30853 3.32751 3.34784 3.35820 3.36146 Alpha virt. eigenvalues -- 3.37527 3.39533 3.41959 3.43588 3.46980 Alpha virt. eigenvalues -- 3.47733 3.48375 3.48592 3.50391 3.51733 Alpha virt. eigenvalues -- 3.52680 3.53422 3.54846 3.55093 3.55597 Alpha virt. eigenvalues -- 3.57462 3.61515 3.61644 3.62652 3.65952 Alpha virt. eigenvalues -- 3.67726 3.68369 3.70277 3.72673 3.73650 Alpha virt. eigenvalues -- 3.75521 3.77007 3.79137 3.85190 3.88296 Alpha virt. eigenvalues -- 3.89630 3.90476 3.91409 3.92499 3.95096 Alpha virt. eigenvalues -- 3.96424 3.98095 3.99074 4.00734 4.02214 Alpha virt. eigenvalues -- 4.03286 4.07254 4.08127 4.09532 4.10237 Alpha virt. eigenvalues -- 4.11074 4.12797 4.13035 4.14439 4.15836 Alpha virt. eigenvalues -- 4.16654 4.18702 4.19568 4.20610 4.21203 Alpha virt. eigenvalues -- 4.25545 4.27073 4.27930 4.31166 4.34236 Alpha virt. eigenvalues -- 4.35529 4.37670 4.38990 4.40740 4.44017 Alpha virt. eigenvalues -- 4.47094 4.51987 4.53692 4.59122 4.62013 Alpha virt. eigenvalues -- 4.63867 4.65930 4.67260 4.68853 4.70483 Alpha virt. eigenvalues -- 4.71501 4.75432 4.76357 4.81670 4.84122 Alpha virt. eigenvalues -- 4.89564 4.91349 4.95748 4.98481 5.00328 Alpha virt. eigenvalues -- 5.04177 5.08944 5.09733 5.09865 5.13136 Alpha virt. eigenvalues -- 5.16485 5.19681 5.21286 5.23573 5.24203 Alpha virt. eigenvalues -- 5.27958 5.30085 5.32029 5.34709 5.36522 Alpha virt. eigenvalues -- 5.38547 5.39716 5.40466 5.44526 5.45928 Alpha virt. eigenvalues -- 5.50451 5.52313 5.57872 5.58696 5.61436 Alpha virt. eigenvalues -- 5.63906 5.67178 5.68886 5.71257 5.72445 Alpha virt. eigenvalues -- 5.85007 5.92574 6.13596 6.21496 6.25971 Alpha virt. eigenvalues -- 6.40324 6.43672 6.60119 6.67584 6.72783 Alpha virt. eigenvalues -- 6.77049 6.83549 6.85908 6.87245 6.93878 Alpha virt. eigenvalues -- 7.10217 7.22188 7.24621 7.49041 7.64665 Alpha virt. eigenvalues -- 23.19411 23.63862 23.72576 23.81095 23.90883 Alpha virt. eigenvalues -- 44.41451 44.57768 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.715057 -0.101748 -0.032368 -0.010905 -0.005267 -0.024311 2 C -0.101748 5.876887 -0.281570 -0.082020 -0.042210 0.033238 3 C -0.032368 -0.281570 6.144576 0.415159 0.469816 0.038442 4 H -0.010905 -0.082020 0.415159 0.472290 -0.026056 -0.002886 5 H -0.005267 -0.042210 0.469816 -0.026056 0.505559 -0.003544 6 C -0.024311 0.033238 0.038442 -0.002886 -0.003544 5.208133 7 O 0.004507 0.006116 0.013984 0.013601 -0.000573 0.074045 8 H 0.082180 0.058239 -0.097361 -0.005274 0.003430 -0.000599 9 C -0.002649 0.010518 -0.021643 -0.007211 -0.000215 -0.061202 10 H 0.000043 -0.000571 0.000754 0.000973 0.000009 -0.041045 11 H -0.000277 0.003553 -0.005441 -0.003089 0.000087 -0.031584 12 H 0.000257 -0.001108 0.001723 0.000045 0.000060 -0.021580 13 C -0.021458 -0.034642 -0.075966 0.005063 -0.009153 -0.005278 14 H 0.009519 -0.065346 0.027325 -0.000010 -0.002183 0.001698 15 H 0.006816 -0.018539 -0.045570 0.000762 -0.011755 -0.001200 16 H -0.013857 -0.042930 -0.017512 0.000492 0.000132 0.000310 17 H 0.026089 -0.010568 -0.033602 0.001463 0.001207 0.321594 7 8 9 10 11 12 1 O 0.004507 0.082180 -0.002649 0.000043 -0.000277 0.000257 2 C 0.006116 0.058239 0.010518 -0.000571 0.003553 -0.001108 3 C 0.013984 -0.097361 -0.021643 0.000754 -0.005441 0.001723 4 H 0.013601 -0.005274 -0.007211 0.000973 -0.003089 0.000045 5 H -0.000573 0.003430 -0.000215 0.000009 0.000087 0.000060 6 C 0.074045 -0.000599 -0.061202 -0.041045 -0.031584 -0.021580 7 O 8.666905 -0.065806 -0.034222 -0.010410 0.003251 -0.009346 8 H -0.065806 0.629160 0.010462 0.000238 0.000377 -0.000216 9 C -0.034222 0.010462 5.973426 0.409493 0.383841 0.367873 10 H -0.010410 0.000238 0.409493 0.353103 0.005295 0.025147 11 H 0.003251 0.000377 0.383841 0.005295 0.415327 0.009110 12 H -0.009346 -0.000216 0.367873 0.025147 0.009110 0.325084 13 C 0.000884 -0.025652 -0.001201 0.000010 -0.000210 0.000047 14 H 0.000627 -0.006950 -0.000168 -0.000003 0.000013 -0.000013 15 H -0.000254 -0.003277 -0.000025 0.000002 -0.000037 0.000007 16 H -0.000139 0.006890 0.000042 -0.000000 -0.000007 -0.000001 17 H -0.032538 0.003173 -0.101017 -0.000170 -0.001191 -0.000888 13 14 15 16 17 1 O -0.021458 0.009519 0.006816 -0.013857 0.026089 2 C -0.034642 -0.065346 -0.018539 -0.042930 -0.010568 3 C -0.075966 0.027325 -0.045570 -0.017512 -0.033602 4 H 0.005063 -0.000010 0.000762 0.000492 0.001463 5 H -0.009153 -0.002183 -0.011755 0.000132 0.001207 6 C -0.005278 0.001698 -0.001200 0.000310 0.321594 7 O 0.000884 0.000627 -0.000254 -0.000139 -0.032538 8 H -0.025652 -0.006950 -0.003277 0.006890 0.003173 9 C -0.001201 -0.000168 -0.000025 0.000042 -0.101017 10 H 0.000010 -0.000003 0.000002 -0.000000 -0.000170 11 H -0.000210 0.000013 -0.000037 -0.000007 -0.001191 12 H 0.000047 -0.000013 0.000007 -0.000001 -0.000888 13 C 5.986087 0.413777 0.414326 0.421235 0.004499 14 H 0.413777 0.370896 0.008474 0.009101 -0.002581 15 H 0.414326 0.008474 0.363787 0.016848 0.000687 16 H 0.421235 0.009101 0.016848 0.355372 0.000376 17 H 0.004499 -0.002581 0.000687 0.000376 0.580046 Mulliken charges: 1 1 O -0.631628 2 C 0.692702 3 C -0.500747 4 H 0.227603 5 H 0.120658 6 C 0.515767 7 O -0.630633 8 H 0.410988 9 C -0.926101 10 H 0.257133 11 H 0.220980 12 H 0.303799 13 C -1.072366 14 H 0.235825 15 H 0.268946 16 H 0.263649 17 H 0.243423 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.220640 2 C 0.692702 3 C -0.152486 6 C 0.759190 7 O -0.630633 9 C -0.144188 13 C -0.303946 Electronic spatial extent (au): = 1140.6774 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1166 Y= -3.0771 Z= 1.6953 Tot= 4.1015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2634 YY= -48.8577 ZZ= -44.0786 XY= 0.0404 XZ= -1.8563 YZ= 0.9926 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4698 YY= -5.1244 ZZ= -0.3454 XY= 0.0404 XZ= -1.8563 YZ= 0.9926 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.9615 YYY= -50.0232 ZZZ= 14.9331 XYY= 2.1689 XXY= -24.3076 XXZ= 12.7811 XZZ= -6.5781 YZZ= -12.8902 YYZ= 2.8937 XYZ= -4.1252 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -983.8915 YYYY= -290.7094 ZZZZ= -158.0785 XXXY= 51.9775 XXXZ= -4.6574 YYYX= 52.2258 YYYZ= 0.6718 ZZZX= 9.3601 ZZZY= -3.4300 XXYY= -243.5856 XXZZ= -201.7991 YYZZ= -74.2623 XXYZ= 2.8386 YYXZ= -7.4683 ZZXY= 17.0890 N-N= 2.981888411903D+02 E-N=-1.406834977729D+03 KE= 3.453077895219D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.239 6.048 87.618 7.251 1.749 83.650 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000031216 -0.000062841 0.000016091 2 6 0.000021657 -0.000004369 -0.000015923 3 6 0.000113376 -0.000007161 -0.000014096 4 1 0.000081577 -0.000041248 -0.000035466 5 1 0.000134529 0.000024183 -0.000048291 6 6 -0.000053190 -0.000071587 -0.000067295 7 8 -0.000005392 -0.000108150 -0.000047129 8 1 -0.000020278 -0.000054453 0.000014878 9 6 -0.000076468 0.000048696 0.000060298 10 1 -0.000112432 0.000103131 0.000148151 11 1 -0.000237804 0.000090009 0.000011631 12 1 0.000020358 0.000076177 0.000033680 13 6 0.000066755 0.000016464 0.000017832 14 1 0.000019570 -0.000028266 -0.000012503 15 1 0.000098592 0.000071040 -0.000007281 16 1 -0.000006624 0.000053270 0.000065909 17 1 -0.000013008 -0.000104895 -0.000120487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237804 RMS 0.000071814 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt156 Step number 1 out of a maximum of 40 Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 6.29489 # OF POINTS ALONG THE PATH = 156 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.286064 1.405614 0.060276 2 6 0 1.499306 0.100571 -0.257002 3 6 0 0.772980 -0.584640 -1.140483 4 1 0 -0.035177 -0.126502 -1.693308 5 1 0 1.003574 -1.620951 -1.332924 6 6 0 -1.717531 0.737162 0.366855 7 8 0 -1.497065 1.655637 -0.389235 8 1 0 0.443998 1.713143 -0.312486 9 6 0 -2.852878 -0.214565 0.223788 10 1 0 -3.467328 0.031859 -0.637345 11 1 0 -2.438260 -1.220251 0.120826 12 1 0 -3.448442 -0.211096 1.138025 13 6 0 2.651277 -0.459140 0.509887 14 1 0 2.464275 -0.371560 1.580977 15 1 0 2.816790 -1.502786 0.257529 16 1 0 3.555084 0.110169 0.288478 17 1 0 -1.036666 0.557333 1.216144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.359881 0.000000 3 C 2.380375 1.333267 0.000000 4 H 2.677333 2.114043 1.081029 0.000000 5 H 3.343785 2.089736 1.078957 1.855333 0.000000 6 C 3.092314 3.338037 3.197167 2.796516 3.981753 7 O 2.830261 3.378455 3.276632 2.648347 4.228448 8 H 0.970876 1.927989 2.464470 2.349590 3.531374 9 C 4.447759 4.389986 3.891662 3.409172 4.390158 10 H 4.996860 4.981650 4.314328 3.594412 4.817112 11 H 4.557348 4.170342 3.508129 3.203464 3.757682 12 H 5.117699 5.150092 4.811604 4.435536 5.283344 13 C 2.354413 1.492793 2.503492 3.490237 2.731425 14 H 2.618981 2.128906 3.211266 4.126531 3.490766 15 H 3.292540 2.138050 2.640945 3.719361 2.414800 16 H 2.622729 2.126937 3.203872 4.107733 3.483665 17 H 2.729595 2.968156 3.183177 3.152067 3.924952 6 7 8 9 10 6 C 0.000000 7 O 1.209906 0.000000 8 H 2.467033 1.943431 0.000000 9 C 1.488377 2.389913 3.856558 0.000000 10 H 2.137208 2.565180 4.269745 1.086197 0.000000 11 H 2.100344 3.068671 4.135211 1.092663 1.789297 12 H 2.118950 3.102432 4.577966 1.091118 1.792017 13 C 4.531896 4.742304 3.204245 5.517009 6.244561 14 H 4.493424 4.866568 3.465935 5.489874 6.345676 15 H 5.058596 5.385470 4.036987 5.814274 6.530396 16 H 5.310343 5.326536 3.550992 6.416511 7.083611 17 H 1.103271 1.998870 2.421771 2.208896 3.101558 11 12 13 14 15 11 H 0.000000 12 H 1.753155 0.000000 13 C 5.160818 6.136990 0.000000 14 H 5.185284 5.931456 1.090814 0.000000 15 H 5.264415 6.457311 1.086405 1.776360 0.000000 16 H 6.141523 7.062175 1.090872 1.758546 1.774164 17 H 2.514755 2.532439 3.890108 3.640403 4.473495 16 17 16 H 0.000000 17 H 4.705815 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5374930 1.2251815 1.1087561 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 298.0626030049 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.286064 1.405614 0.060276 2 C 2 1.9255 1.100 1.499306 0.100571 -0.257002 3 C 3 1.9255 1.100 0.772980 -0.584640 -1.140483 4 H 4 1.4430 1.100 -0.035177 -0.126502 -1.693308 5 H 5 1.4430 1.100 1.003574 -1.620951 -1.332924 6 C 6 1.9255 1.100 -1.717531 0.737162 0.366855 7 O 7 1.7500 1.100 -1.497065 1.655637 -0.389235 8 H 8 1.4430 1.100 0.443998 1.713143 -0.312486 9 C 9 1.9255 1.100 -2.852878 -0.214565 0.223788 10 H 10 1.4430 1.100 -3.467328 0.031859 -0.637345 11 H 11 1.4430 1.100 -2.438260 -1.220251 0.120826 12 H 12 1.4430 1.100 -3.448442 -0.211096 1.138025 13 C 13 1.9255 1.100 2.651277 -0.459140 0.509887 14 H 14 1.4430 1.100 2.464275 -0.371560 1.580977 15 H 15 1.4430 1.100 2.816790 -1.502786 0.257529 16 H 16 1.4430 1.100 3.555084 0.110169 0.288478 17 H 17 1.4430 1.100 -1.036666 0.557333 1.216144 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.55D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000725 -0.002555 -0.000712 Rot= 1.000000 0.000569 0.000290 -0.000194 Ang= 0.08 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6006675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1379. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1405 1247. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1379. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-13 for 1107 1070. Error on total polarization charges = 0.01178 SCF Done: E(RM062X) = -346.966435845 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.95993972D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64590 -19.64588 -10.64586 -10.60252 -10.54529 Alpha occ. eigenvalues -- -10.53229 -10.51517 -1.19563 -1.17660 -0.87793 Alpha occ. eigenvalues -- -0.85736 -0.78746 -0.67762 -0.67342 -0.58209 Alpha occ. eigenvalues -- -0.56286 -0.54398 -0.53016 -0.52251 -0.50974 Alpha occ. eigenvalues -- -0.47100 -0.46240 -0.44957 -0.44269 -0.43339 Alpha occ. eigenvalues -- -0.42166 -0.35175 -0.29095 Alpha virt. eigenvalues -- 0.00078 0.01396 0.02999 0.03636 0.03774 Alpha virt. eigenvalues -- 0.05773 0.05869 0.06405 0.07501 0.07924 Alpha virt. eigenvalues -- 0.08624 0.09187 0.10301 0.11225 0.11763 Alpha virt. eigenvalues -- 0.13077 0.13503 0.14466 0.15026 0.15769 Alpha virt. eigenvalues -- 0.15929 0.16511 0.17586 0.18161 0.18516 Alpha virt. eigenvalues -- 0.20208 0.20664 0.21753 0.21912 0.23369 Alpha virt. eigenvalues -- 0.24165 0.24380 0.24633 0.25541 0.26062 Alpha virt. eigenvalues -- 0.26452 0.26949 0.27509 0.27735 0.27913 Alpha virt. eigenvalues -- 0.28772 0.29243 0.29980 0.30220 0.30472 Alpha virt. eigenvalues -- 0.31004 0.31131 0.31767 0.32411 0.33026 Alpha virt. eigenvalues -- 0.33609 0.34240 0.34456 0.35033 0.35678 Alpha virt. eigenvalues -- 0.36006 0.36396 0.37240 0.37915 0.38498 Alpha virt. eigenvalues -- 0.39735 0.40347 0.40875 0.41037 0.41333 Alpha virt. eigenvalues -- 0.42680 0.42904 0.43861 0.43886 0.44438 Alpha virt. eigenvalues -- 0.45229 0.45887 0.46592 0.46741 0.47534 Alpha virt. eigenvalues -- 0.48416 0.48847 0.49684 0.50303 0.51075 Alpha virt. eigenvalues -- 0.51992 0.52657 0.53456 0.54348 0.54685 Alpha virt. eigenvalues -- 0.55507 0.56145 0.57891 0.58756 0.59580 Alpha virt. eigenvalues -- 0.60284 0.62112 0.62864 0.63367 0.64086 Alpha virt. eigenvalues -- 0.64778 0.65759 0.65836 0.67912 0.68124 Alpha virt. eigenvalues -- 0.69147 0.69519 0.70627 0.71478 0.71737 Alpha virt. eigenvalues -- 0.73211 0.73849 0.74887 0.75200 0.75520 Alpha virt. eigenvalues -- 0.75911 0.76143 0.77593 0.78463 0.79191 Alpha virt. eigenvalues -- 0.80294 0.80912 0.82156 0.82798 0.83360 Alpha virt. eigenvalues -- 0.84108 0.87025 0.87583 0.88641 0.88816 Alpha virt. eigenvalues -- 0.91639 0.92065 0.95452 0.97925 0.98490 Alpha virt. eigenvalues -- 0.99881 1.00489 1.01635 1.02626 1.04558 Alpha virt. eigenvalues -- 1.06137 1.06727 1.08165 1.08352 1.09828 Alpha virt. eigenvalues -- 1.11109 1.12184 1.13179 1.15721 1.16494 Alpha virt. eigenvalues -- 1.19875 1.19974 1.21162 1.21925 1.24030 Alpha virt. eigenvalues -- 1.24663 1.25930 1.26455 1.27297 1.29100 Alpha virt. eigenvalues -- 1.30111 1.31018 1.31989 1.33647 1.34517 Alpha virt. eigenvalues -- 1.34965 1.37548 1.38167 1.39701 1.42057 Alpha virt. eigenvalues -- 1.43105 1.45797 1.46980 1.49688 1.51244 Alpha virt. eigenvalues -- 1.54241 1.55609 1.57182 1.57564 1.59536 Alpha virt. eigenvalues -- 1.61240 1.62565 1.64474 1.64589 1.65370 Alpha virt. eigenvalues -- 1.65853 1.66276 1.66584 1.68905 1.69847 Alpha virt. eigenvalues -- 1.72590 1.76111 1.83086 1.83536 1.86802 Alpha virt. eigenvalues -- 1.87250 1.88947 1.89711 1.90603 1.94419 Alpha virt. eigenvalues -- 1.99950 2.00409 2.03155 2.07355 2.07949 Alpha virt. eigenvalues -- 2.10705 2.12831 2.14832 2.17984 2.18368 Alpha virt. eigenvalues -- 2.21509 2.24615 2.26530 2.27915 2.31218 Alpha virt. eigenvalues -- 2.35968 2.41040 2.43866 2.47972 2.50599 Alpha virt. eigenvalues -- 2.55072 2.57979 2.62813 2.66481 2.70316 Alpha virt. eigenvalues -- 2.72829 2.74097 2.77576 2.79019 2.80010 Alpha virt. eigenvalues -- 2.81123 2.82242 2.84341 2.84846 2.86357 Alpha virt. eigenvalues -- 2.88250 2.88948 2.90607 2.91442 2.93829 Alpha virt. eigenvalues -- 2.95709 2.95902 2.97435 2.98924 3.01135 Alpha virt. eigenvalues -- 3.01911 3.02723 3.04674 3.06044 3.06498 Alpha virt. eigenvalues -- 3.06644 3.09149 3.09843 3.11728 3.13106 Alpha virt. eigenvalues -- 3.14651 3.17380 3.20348 3.21888 3.22994 Alpha virt. eigenvalues -- 3.25187 3.25281 3.25911 3.27972 3.28588 Alpha virt. eigenvalues -- 3.30802 3.32749 3.34763 3.35844 3.36060 Alpha virt. eigenvalues -- 3.37527 3.39630 3.41857 3.43552 3.46988 Alpha virt. eigenvalues -- 3.47747 3.48338 3.48603 3.50388 3.51676 Alpha virt. eigenvalues -- 3.52669 3.53378 3.54831 3.55028 3.55591 Alpha virt. eigenvalues -- 3.57447 3.61537 3.61784 3.62574 3.65985 Alpha virt. eigenvalues -- 3.67716 3.68392 3.70250 3.72626 3.73678 Alpha virt. eigenvalues -- 3.75414 3.76963 3.79160 3.85245 3.88300 Alpha virt. eigenvalues -- 3.89558 3.90483 3.91411 3.92489 3.95059 Alpha virt. eigenvalues -- 3.96389 3.98098 3.98984 4.00638 4.02132 Alpha virt. eigenvalues -- 4.03309 4.07216 4.08137 4.09546 4.10105 Alpha virt. eigenvalues -- 4.11067 4.12785 4.13074 4.14428 4.15888 Alpha virt. eigenvalues -- 4.16595 4.18712 4.19463 4.20641 4.21121 Alpha virt. eigenvalues -- 4.25585 4.27014 4.27862 4.31059 4.34177 Alpha virt. eigenvalues -- 4.35558 4.37685 4.38933 4.40832 4.44012 Alpha virt. eigenvalues -- 4.47099 4.51979 4.53720 4.59154 4.61993 Alpha virt. eigenvalues -- 4.63828 4.66041 4.67248 4.68776 4.70477 Alpha virt. eigenvalues -- 4.71515 4.75426 4.76357 4.81677 4.84124 Alpha virt. eigenvalues -- 4.89566 4.91331 4.95789 4.98457 5.00339 Alpha virt. eigenvalues -- 5.04201 5.08919 5.09726 5.09887 5.13117 Alpha virt. eigenvalues -- 5.16471 5.19686 5.21238 5.23573 5.24178 Alpha virt. eigenvalues -- 5.27971 5.30095 5.32000 5.34706 5.36645 Alpha virt. eigenvalues -- 5.38579 5.39763 5.40480 5.44525 5.45944 Alpha virt. eigenvalues -- 5.50460 5.52313 5.57870 5.58652 5.61434 Alpha virt. eigenvalues -- 5.63908 5.67174 5.68889 5.71201 5.72459 Alpha virt. eigenvalues -- 5.85031 5.92597 6.13587 6.21443 6.25992 Alpha virt. eigenvalues -- 6.40319 6.43659 6.59926 6.67597 6.72941 Alpha virt. eigenvalues -- 6.77236 6.83585 6.85918 6.87239 6.93894 Alpha virt. eigenvalues -- 7.10271 7.22212 7.24650 7.49119 7.64681 Alpha virt. eigenvalues -- 23.19421 23.63805 23.72577 23.81027 23.90865 Alpha virt. eigenvalues -- 44.41304 44.57835 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.714926 -0.100308 -0.033675 -0.010771 -0.005337 -0.025366 2 C -0.100308 5.876881 -0.276827 -0.085517 -0.041862 0.035001 3 C -0.033675 -0.276827 6.131857 0.420395 0.467848 0.037624 4 H -0.010771 -0.085517 0.420395 0.475183 -0.027077 -0.002724 5 H -0.005337 -0.041862 0.467848 -0.027077 0.507345 -0.003715 6 C -0.025366 0.035001 0.037624 -0.002724 -0.003715 5.203407 7 O 0.004460 0.005100 0.015498 0.013625 -0.000588 0.075611 8 H 0.082168 0.057321 -0.096616 -0.005396 0.003550 -0.001073 9 C -0.002642 0.010943 -0.022076 -0.007058 -0.000227 -0.060446 10 H 0.000042 -0.000541 0.000677 0.000917 0.000011 -0.041835 11 H -0.000261 0.003378 -0.004736 -0.002892 0.000069 -0.030404 12 H 0.000262 -0.001082 0.001629 0.000049 0.000054 -0.022185 13 C -0.021632 -0.036484 -0.073615 0.004883 -0.009038 -0.005292 14 H 0.009402 -0.065048 0.026814 0.000035 -0.002239 0.001811 15 H 0.006880 -0.018627 -0.045541 0.000773 -0.011790 -0.001211 16 H -0.013865 -0.042747 -0.017292 0.000457 0.000202 0.000260 17 H 0.027128 -0.011320 -0.034355 0.001210 0.001340 0.320523 7 8 9 10 11 12 1 O 0.004460 0.082168 -0.002642 0.000042 -0.000261 0.000262 2 C 0.005100 0.057321 0.010943 -0.000541 0.003378 -0.001082 3 C 0.015498 -0.096616 -0.022076 0.000677 -0.004736 0.001629 4 H 0.013625 -0.005396 -0.007058 0.000917 -0.002892 0.000049 5 H -0.000588 0.003550 -0.000227 0.000011 0.000069 0.000054 6 C 0.075611 -0.001073 -0.060446 -0.041835 -0.030404 -0.022185 7 O 8.668163 -0.067387 -0.035668 -0.009880 0.003149 -0.009411 8 H -0.067387 0.630425 0.010529 0.000249 0.000327 -0.000195 9 C -0.035668 0.010529 5.971502 0.409387 0.383514 0.369959 10 H -0.009880 0.000249 0.409387 0.353522 0.005333 0.024908 11 H 0.003149 0.000327 0.383514 0.005333 0.414091 0.009130 12 H -0.009411 -0.000195 0.369959 0.024908 0.009130 0.326620 13 C 0.000903 -0.025800 -0.001164 0.000010 -0.000204 0.000051 14 H 0.000633 -0.006910 -0.000169 -0.000004 0.000016 -0.000013 15 H -0.000252 -0.003305 -0.000019 0.000002 -0.000036 0.000008 16 H -0.000147 0.006898 0.000040 -0.000000 -0.000008 -0.000001 17 H -0.032955 0.003511 -0.100850 -0.000070 -0.001136 -0.001333 13 14 15 16 17 1 O -0.021632 0.009402 0.006880 -0.013865 0.027128 2 C -0.036484 -0.065048 -0.018627 -0.042747 -0.011320 3 C -0.073615 0.026814 -0.045541 -0.017292 -0.034355 4 H 0.004883 0.000035 0.000773 0.000457 0.001210 5 H -0.009038 -0.002239 -0.011790 0.000202 0.001340 6 C -0.005292 0.001811 -0.001211 0.000260 0.320523 7 O 0.000903 0.000633 -0.000252 -0.000147 -0.032955 8 H -0.025800 -0.006910 -0.003305 0.006898 0.003511 9 C -0.001164 -0.000169 -0.000019 0.000040 -0.100850 10 H 0.000010 -0.000004 0.000002 -0.000000 -0.000070 11 H -0.000204 0.000016 -0.000036 -0.000008 -0.001136 12 H 0.000051 -0.000013 0.000008 -0.000001 -0.001333 13 C 5.985427 0.414150 0.414176 0.421013 0.004378 14 H 0.414150 0.370777 0.008519 0.009079 -0.002677 15 H 0.414176 0.008519 0.363944 0.016810 0.000691 16 H 0.421013 0.009079 0.016810 0.355399 0.000412 17 H 0.004378 -0.002677 0.000691 0.000412 0.584919 Mulliken charges: 1 1 O -0.631410 2 C 0.691740 3 C -0.497607 4 H 0.223908 5 H 0.121455 6 C 0.520013 7 O -0.630854 8 H 0.411705 9 C -0.925555 10 H 0.257273 11 H 0.220670 12 H 0.301551 13 C -1.071762 14 H 0.235825 15 H 0.268978 16 H 0.263489 17 H 0.240583 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.219705 2 C 0.691740 3 C -0.152244 6 C 0.760596 7 O -0.630854 9 C -0.146062 13 C -0.303471 Electronic spatial extent (au): = 1143.4500 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1383 Y= -3.0652 Z= 1.7027 Tot= 4.1069 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1778 YY= -48.8294 ZZ= -44.1005 XY= 0.0166 XZ= -1.8738 YZ= 1.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5248 YY= -5.1268 ZZ= -0.3979 XY= 0.0166 XZ= -1.8738 YZ= 1.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.2554 YYY= -49.7268 ZZZ= 15.0400 XYY= 2.0653 XXY= -24.1724 XXZ= 12.8721 XZZ= -6.5989 YZZ= -12.8941 YYZ= 2.9322 XYZ= -4.1248 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -988.2170 YYYY= -288.8070 ZZZZ= -158.6704 XXXY= 52.0116 XXXZ= -4.3692 YYYX= 52.1794 YYYZ= 0.8004 ZZZX= 9.4467 ZZZY= -3.3560 XXYY= -243.8214 XXZZ= -202.8657 YYZZ= -74.1030 XXYZ= 2.9089 YYXZ= -7.4562 ZZXY= 17.1081 N-N= 2.980626030049D+02 E-N=-1.406584367306D+03 KE= 3.453078765710D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.199 6.019 87.545 7.204 1.776 83.739 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000031013 -0.000062632 0.000015039 2 6 0.000021474 -0.000004197 -0.000017253 3 6 0.000113429 -0.000005436 -0.000013617 4 1 0.000082249 -0.000040501 -0.000035869 5 1 0.000135750 0.000024914 -0.000048583 6 6 -0.000054942 -0.000076157 -0.000062542 7 8 -0.000005682 -0.000106889 -0.000046435 8 1 -0.000018770 -0.000056453 0.000014377 9 6 -0.000071448 0.000045911 0.000059695 10 1 -0.000112082 0.000104577 0.000142395 11 1 -0.000239305 0.000091592 0.000015945 12 1 0.000013567 0.000077656 0.000036071 13 6 0.000065849 0.000018059 0.000016630 14 1 0.000021148 -0.000025194 -0.000011503 15 1 0.000098676 0.000069948 -0.000007151 16 1 -0.000003546 0.000054385 0.000062859 17 1 -0.000015353 -0.000109582 -0.000120057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239305 RMS 0.000071750 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt157 Step number 1 out of a maximum of 40 Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 6.39480 # OF POINTS ALONG THE PATH = 157 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.283223 1.402720 0.063568 2 6 0 1.503784 0.099726 -0.257005 3 6 0 0.783028 -0.586434 -1.144293 4 1 0 -0.026207 -0.130674 -1.697495 5 1 0 1.019152 -1.621034 -1.339227 6 6 0 -1.719585 0.731576 0.362026 7 8 0 -1.495955 1.647293 -0.396502 8 1 0 0.440787 1.707336 -0.311142 9 6 0 -2.865011 -0.209286 0.228378 10 1 0 -3.484887 0.043501 -0.626976 11 1 0 -2.460761 -1.218727 0.120892 12 1 0 -3.452095 -0.201201 1.148018 13 6 0 2.656506 -0.456633 0.511207 14 1 0 2.465947 -0.373813 1.582056 15 1 0 2.828194 -1.498523 0.255736 16 1 0 3.557951 0.118168 0.294448 17 1 0 -1.034071 0.546004 1.206309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.359856 0.000000 3 C 2.380306 1.333261 0.000000 4 H 2.677171 2.113993 1.081023 0.000000 5 H 3.343749 2.089758 1.078958 1.855344 0.000000 6 C 3.091337 3.342535 3.204562 2.802255 3.991205 7 O 2.827597 3.378292 3.277574 2.648379 4.230420 8 H 0.971029 1.928031 2.464275 2.349115 3.531220 9 C 4.453489 4.406524 3.915948 3.431322 4.420083 10 H 5.005916 5.002687 4.345058 3.624750 4.854311 11 H 4.570852 4.195086 3.538736 3.227606 3.795207 12 H 5.115841 5.159979 4.831083 4.454058 5.309837 13 C 2.354460 1.492800 2.503487 3.490209 2.731458 14 H 2.619296 2.128883 3.210981 4.126185 3.490368 15 H 3.292579 2.138075 2.640964 3.719372 2.414860 16 H 2.622550 2.126980 3.204159 4.108034 3.484138 17 H 2.722071 2.963302 3.179559 3.147342 3.923204 6 7 8 9 10 6 C 0.000000 7 O 1.209922 0.000000 8 H 2.464238 1.939551 0.000000 9 C 1.488315 2.389911 3.859122 0.000000 10 H 2.137256 2.565369 4.275396 1.086176 0.000000 11 H 2.100279 3.067999 4.143366 1.092677 1.789234 12 H 2.118832 3.103056 4.574516 1.091087 1.792083 13 C 4.536989 4.742717 3.204439 5.534285 6.265963 14 H 4.497670 4.867877 3.466504 5.502602 6.361320 15 H 5.066255 5.387006 4.037152 5.837419 6.558354 16 H 5.313494 5.325185 3.550902 6.431643 7.103250 17 H 1.103259 1.998793 2.413826 2.208880 3.101603 11 12 13 14 15 11 H 0.000000 12 H 1.753023 0.000000 13 C 5.188406 6.147014 0.000000 14 H 5.207815 5.936448 1.090820 0.000000 15 H 5.298068 6.474662 1.086406 1.776322 0.000000 16 H 6.167845 7.069040 1.090864 1.758537 1.774185 17 H 2.515522 2.531512 3.887005 3.638321 4.472223 16 17 16 H 0.000000 17 H 4.701192 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5527657 1.2192992 1.1058572 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 297.9329231435 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.283223 1.402720 0.063568 2 C 2 1.9255 1.100 1.503784 0.099726 -0.257005 3 C 3 1.9255 1.100 0.783028 -0.586434 -1.144293 4 H 4 1.4430 1.100 -0.026207 -0.130674 -1.697495 5 H 5 1.4430 1.100 1.019152 -1.621034 -1.339227 6 C 6 1.9255 1.100 -1.719585 0.731576 0.362026 7 O 7 1.7500 1.100 -1.495955 1.647293 -0.396502 8 H 8 1.4430 1.100 0.440787 1.707336 -0.311142 9 C 9 1.9255 1.100 -2.865011 -0.209286 0.228378 10 H 10 1.4430 1.100 -3.484887 0.043501 -0.626976 11 H 11 1.4430 1.100 -2.460761 -1.218727 0.120892 12 H 12 1.4430 1.100 -3.452095 -0.201201 1.148018 13 C 13 1.9255 1.100 2.656506 -0.456633 0.511207 14 H 14 1.4430 1.100 2.465947 -0.373813 1.582056 15 H 15 1.4430 1.100 2.828194 -1.498523 0.255736 16 H 16 1.4430 1.100 3.557951 0.118168 0.294448 17 H 17 1.4430 1.100 -1.034071 0.546004 1.206309 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.56D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000735 -0.002592 -0.000690 Rot= 1.000000 0.000548 0.000272 -0.000210 Ang= 0.07 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5964300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1394. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1381 898. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1394. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-14 for 1103 1067. Error on total polarization charges = 0.01180 SCF Done: E(RM062X) = -346.966483703 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.95556741D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 8.82D-02 5.46D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 5.10D-03 9.99D-03. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 1.61D-04 2.20D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 1.70D-06 1.68D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 1.14D-08 1.07D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 5.72D-11 8.03D-07. 38 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 2.39D-13 4.87D-08. 2 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 9.20D-16 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 328 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64609 -19.64571 -10.64593 -10.60240 -10.54536 Alpha occ. eigenvalues -- -10.53224 -10.51507 -1.19578 -1.17645 -0.87783 Alpha occ. eigenvalues -- -0.85746 -0.78738 -0.67772 -0.67332 -0.58223 Alpha occ. eigenvalues -- -0.56277 -0.54381 -0.53028 -0.52252 -0.50974 Alpha occ. eigenvalues -- -0.47108 -0.46232 -0.44957 -0.44259 -0.43335 Alpha occ. eigenvalues -- -0.42164 -0.35189 -0.29084 Alpha virt. eigenvalues -- 0.00074 0.01393 0.02995 0.03645 0.03778 Alpha virt. eigenvalues -- 0.05767 0.05858 0.06426 0.07498 0.07932 Alpha virt. eigenvalues -- 0.08640 0.09181 0.10294 0.11232 0.11770 Alpha virt. eigenvalues -- 0.13095 0.13496 0.14457 0.15040 0.15786 Alpha virt. eigenvalues -- 0.15904 0.16515 0.17585 0.18161 0.18482 Alpha virt. eigenvalues -- 0.20244 0.20634 0.21801 0.21895 0.23388 Alpha virt. eigenvalues -- 0.24139 0.24396 0.24598 0.25551 0.26036 Alpha virt. eigenvalues -- 0.26438 0.26949 0.27498 0.27718 0.27913 Alpha virt. eigenvalues -- 0.28709 0.29230 0.29998 0.30234 0.30435 Alpha virt. eigenvalues -- 0.30995 0.31109 0.31780 0.32460 0.32978 Alpha virt. eigenvalues -- 0.33615 0.34217 0.34457 0.35019 0.35652 Alpha virt. eigenvalues -- 0.35969 0.36424 0.37227 0.37904 0.38523 Alpha virt. eigenvalues -- 0.39722 0.40349 0.40849 0.41031 0.41327 Alpha virt. eigenvalues -- 0.42643 0.42915 0.43851 0.43863 0.44384 Alpha virt. eigenvalues -- 0.45218 0.45889 0.46563 0.46749 0.47551 Alpha virt. eigenvalues -- 0.48363 0.48844 0.49652 0.50300 0.51068 Alpha virt. eigenvalues -- 0.51978 0.52760 0.53461 0.54352 0.54721 Alpha virt. eigenvalues -- 0.55457 0.56095 0.57854 0.58764 0.59644 Alpha virt. eigenvalues -- 0.60207 0.62001 0.62834 0.63431 0.64119 Alpha virt. eigenvalues -- 0.64706 0.65725 0.65854 0.67882 0.68096 Alpha virt. eigenvalues -- 0.69185 0.69497 0.70645 0.71452 0.71703 Alpha virt. eigenvalues -- 0.73217 0.73810 0.74907 0.75154 0.75509 Alpha virt. eigenvalues -- 0.75919 0.76121 0.77600 0.78473 0.79211 Alpha virt. eigenvalues -- 0.80296 0.80949 0.82189 0.82764 0.83330 Alpha virt. eigenvalues -- 0.84067 0.86965 0.87536 0.88680 0.88798 Alpha virt. eigenvalues -- 0.91666 0.92071 0.95456 0.97956 0.98482 Alpha virt. eigenvalues -- 0.99848 1.00470 1.01576 1.02571 1.04491 Alpha virt. eigenvalues -- 1.06187 1.06679 1.08092 1.08344 1.09857 Alpha virt. eigenvalues -- 1.11062 1.12242 1.13220 1.15616 1.16423 Alpha virt. eigenvalues -- 1.19825 1.20017 1.21195 1.21880 1.23954 Alpha virt. eigenvalues -- 1.24697 1.25837 1.26484 1.27270 1.28980 Alpha virt. eigenvalues -- 1.30134 1.31028 1.31987 1.33676 1.34458 Alpha virt. eigenvalues -- 1.34916 1.37489 1.38126 1.39662 1.42048 Alpha virt. eigenvalues -- 1.43202 1.45789 1.47023 1.49692 1.51229 Alpha virt. eigenvalues -- 1.54196 1.55551 1.57067 1.57484 1.59389 Alpha virt. eigenvalues -- 1.61194 1.62652 1.64466 1.64557 1.65382 Alpha virt. eigenvalues -- 1.65888 1.66320 1.66652 1.68852 1.69827 Alpha virt. eigenvalues -- 1.72624 1.76040 1.83024 1.83487 1.86709 Alpha virt. eigenvalues -- 1.87267 1.88993 1.89641 1.90604 1.94303 Alpha virt. eigenvalues -- 1.99806 2.00472 2.03043 2.07331 2.07873 Alpha virt. eigenvalues -- 2.10832 2.12781 2.14851 2.18048 2.18280 Alpha virt. eigenvalues -- 2.21419 2.24792 2.26402 2.27957 2.31236 Alpha virt. eigenvalues -- 2.35955 2.41087 2.43885 2.47958 2.50625 Alpha virt. eigenvalues -- 2.55049 2.57986 2.62882 2.66519 2.70226 Alpha virt. eigenvalues -- 2.72804 2.73999 2.77489 2.79053 2.80032 Alpha virt. eigenvalues -- 2.81074 2.82266 2.84327 2.84851 2.86372 Alpha virt. eigenvalues -- 2.88225 2.88979 2.90625 2.91418 2.93863 Alpha virt. eigenvalues -- 2.95747 2.95919 2.97402 2.98917 3.01110 Alpha virt. eigenvalues -- 3.01860 3.02785 3.04633 3.06042 3.06502 Alpha virt. eigenvalues -- 3.06707 3.09093 3.09818 3.11696 3.13102 Alpha virt. eigenvalues -- 3.14651 3.17249 3.20270 3.21929 3.23029 Alpha virt. eigenvalues -- 3.25145 3.25263 3.25929 3.27916 3.28568 Alpha virt. eigenvalues -- 3.30760 3.32760 3.34737 3.35734 3.36106 Alpha virt. eigenvalues -- 3.37528 3.39722 3.41756 3.43520 3.46993 Alpha virt. eigenvalues -- 3.47757 3.48294 3.48622 3.50391 3.51627 Alpha virt. eigenvalues -- 3.52648 3.53332 3.54808 3.54973 3.55592 Alpha virt. eigenvalues -- 3.57431 3.61531 3.61926 3.62514 3.66027 Alpha virt. eigenvalues -- 3.67710 3.68420 3.70222 3.72587 3.73703 Alpha virt. eigenvalues -- 3.75300 3.76931 3.79180 3.85299 3.88302 Alpha virt. eigenvalues -- 3.89485 3.90489 3.91410 3.92478 3.95034 Alpha virt. eigenvalues -- 3.96350 3.98108 3.98894 4.00543 4.02050 Alpha virt. eigenvalues -- 4.03327 4.07177 4.08146 4.09559 4.09978 Alpha virt. eigenvalues -- 4.11060 4.12771 4.13109 4.14405 4.15938 Alpha virt. eigenvalues -- 4.16531 4.18723 4.19372 4.20671 4.21051 Alpha virt. eigenvalues -- 4.25623 4.26953 4.27794 4.30948 4.34131 Alpha virt. eigenvalues -- 4.35588 4.37696 4.38886 4.40933 4.44006 Alpha virt. eigenvalues -- 4.47105 4.51973 4.53747 4.59186 4.61971 Alpha virt. eigenvalues -- 4.63801 4.66139 4.67230 4.68704 4.70465 Alpha virt. eigenvalues -- 4.71526 4.75423 4.76363 4.81684 4.84125 Alpha virt. eigenvalues -- 4.89567 4.91321 4.95831 4.98431 5.00350 Alpha virt. eigenvalues -- 5.04225 5.08879 5.09720 5.09906 5.13099 Alpha virt. eigenvalues -- 5.16459 5.19692 5.21206 5.23573 5.24157 Alpha virt. eigenvalues -- 5.27982 5.30112 5.31972 5.34703 5.36746 Alpha virt. eigenvalues -- 5.38611 5.39809 5.40494 5.44534 5.45959 Alpha virt. eigenvalues -- 5.50470 5.52309 5.57864 5.58611 5.61433 Alpha virt. eigenvalues -- 5.63910 5.67172 5.68892 5.71143 5.72474 Alpha virt. eigenvalues -- 5.85058 5.92618 6.13582 6.21391 6.26012 Alpha virt. eigenvalues -- 6.40315 6.43654 6.59727 6.67609 6.73075 Alpha virt. eigenvalues -- 6.77432 6.83619 6.85932 6.87232 6.93910 Alpha virt. eigenvalues -- 7.10327 7.22235 7.24679 7.49196 7.64696 Alpha virt. eigenvalues -- 23.19432 23.63750 23.72580 23.80959 23.90847 Alpha virt. eigenvalues -- 44.41165 44.57898 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.714771 -0.098965 -0.034830 -0.010603 -0.005402 -0.026362 2 C -0.098965 5.877639 -0.272853 -0.089156 -0.041551 0.036775 3 C -0.034830 -0.272853 6.119929 0.425688 0.465956 0.036644 4 H -0.010603 -0.089156 0.425688 0.478184 -0.028130 -0.002522 5 H -0.005402 -0.041551 0.465956 -0.028130 0.509124 -0.003886 6 C -0.026362 0.036775 0.036644 -0.002522 -0.003886 5.198146 7 O 0.004393 0.004075 0.016965 0.013642 -0.000602 0.077214 8 H 0.082133 0.056488 -0.095949 -0.005528 0.003666 -0.001576 9 C -0.002638 0.011328 -0.022355 -0.006893 -0.000246 -0.059451 10 H 0.000042 -0.000511 0.000602 0.000859 0.000012 -0.042573 11 H -0.000247 0.003212 -0.004111 -0.002697 0.000049 -0.029339 12 H 0.000266 -0.001056 0.001534 0.000052 0.000050 -0.022750 13 C -0.021882 -0.038029 -0.071461 0.004711 -0.008926 -0.005256 14 H 0.009296 -0.064776 0.026346 0.000083 -0.002291 0.001920 15 H 0.006934 -0.018677 -0.045517 0.000784 -0.011822 -0.001219 16 H -0.013842 -0.042644 -0.017069 0.000420 0.000265 0.000211 17 H 0.028135 -0.012010 -0.035138 0.000928 0.001479 0.319488 7 8 9 10 11 12 1 O 0.004393 0.082133 -0.002638 0.000042 -0.000247 0.000266 2 C 0.004075 0.056488 0.011328 -0.000511 0.003212 -0.001056 3 C 0.016965 -0.095949 -0.022355 0.000602 -0.004111 0.001534 4 H 0.013642 -0.005528 -0.006893 0.000859 -0.002697 0.000052 5 H -0.000602 0.003666 -0.000246 0.000012 0.000049 0.000050 6 C 0.077214 -0.001576 -0.059451 -0.042573 -0.029339 -0.022750 7 O 8.669372 -0.068930 -0.037059 -0.009346 0.003055 -0.009482 8 H -0.068930 0.631693 0.010570 0.000258 0.000282 -0.000173 9 C -0.037059 0.010570 5.969495 0.409281 0.383286 0.371946 10 H -0.009346 0.000258 0.409281 0.353916 0.005363 0.024667 11 H 0.003055 0.000282 0.383286 0.005363 0.412858 0.009167 12 H -0.009482 -0.000173 0.371946 0.024667 0.009167 0.328143 13 C 0.000922 -0.025907 -0.001126 0.000010 -0.000197 0.000054 14 H 0.000637 -0.006881 -0.000169 -0.000004 0.000019 -0.000014 15 H -0.000250 -0.003330 -0.000013 0.000003 -0.000035 0.000008 16 H -0.000154 0.006900 0.000039 0.000000 -0.000008 -0.000001 17 H -0.033378 0.003892 -0.100721 0.000012 -0.001091 -0.001759 13 14 15 16 17 1 O -0.021882 0.009296 0.006934 -0.013842 0.028135 2 C -0.038029 -0.064776 -0.018677 -0.042644 -0.012010 3 C -0.071461 0.026346 -0.045517 -0.017069 -0.035138 4 H 0.004711 0.000083 0.000784 0.000420 0.000928 5 H -0.008926 -0.002291 -0.011822 0.000265 0.001479 6 C -0.005256 0.001920 -0.001219 0.000211 0.319488 7 O 0.000922 0.000637 -0.000250 -0.000154 -0.033378 8 H -0.025907 -0.006881 -0.003330 0.006900 0.003892 9 C -0.001126 -0.000169 -0.000013 0.000039 -0.100721 10 H 0.000010 -0.000004 0.000003 0.000000 0.000012 11 H -0.000197 0.000019 -0.000035 -0.000008 -0.001091 12 H 0.000054 -0.000014 0.000008 -0.000001 -0.001759 13 C 5.984694 0.414482 0.414006 0.420856 0.004236 14 H 0.414482 0.370673 0.008556 0.009063 -0.002771 15 H 0.414006 0.008556 0.364104 0.016774 0.000694 16 H 0.420856 0.009063 0.016774 0.355418 0.000446 17 H 0.004236 -0.002771 0.000694 0.000446 0.589867 Mulliken charges: 1 1 O -0.631198 2 C 0.690712 3 C -0.494380 4 H 0.220177 5 H 0.122256 6 C 0.524538 7 O -0.631072 8 H 0.412391 9 C -0.925274 10 H 0.257409 11 H 0.220432 12 H 0.299349 13 C -1.071189 14 H 0.235832 15 H 0.269002 16 H 0.263325 17 H 0.237691 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.218807 2 C 0.690712 3 C -0.151947 6 C 0.762229 7 O -0.631072 9 C -0.148084 13 C -0.303030 APT charges: 1 1 O -0.730438 2 C 0.773755 3 C -0.859905 4 H 0.297688 5 H 0.432577 6 C 0.616743 7 O -0.540871 8 H 0.623984 9 C -1.891854 10 H 0.617176 11 H 0.183221 12 H 0.737346 13 C -2.049594 14 H 0.327242 15 H 0.499221 16 H 0.699075 17 H 0.264634 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.106455 2 C 0.773755 3 C -0.129640 6 C 0.881378 7 O -0.540871 9 C -0.354111 13 C -0.524056 Electronic spatial extent (au): = 1146.2847 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1601 Y= -3.0536 Z= 1.7098 Tot= 4.1127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0921 YY= -48.8016 ZZ= -44.1218 XY= -0.0063 XZ= -1.8910 YZ= 1.0116 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5797 YY= -5.1297 ZZ= -0.4500 XY= -0.0063 XZ= -1.8910 YZ= 1.0116 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.5510 YYY= -49.4294 ZZZ= 15.1432 XYY= 1.9622 XXY= -24.0388 XXZ= 12.9633 XZZ= -6.6203 YZZ= -12.8959 YYZ= 2.9676 XYZ= -4.1221 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -992.6298 YYYY= -286.8886 ZZZZ= -159.2702 XXXY= 52.0378 XXXZ= -4.0608 YYYX= 52.1313 YYYZ= 0.9086 ZZZX= 9.5667 ZZZY= -3.2906 XXYY= -244.0716 XXZZ= -203.9509 YYZZ= -73.9398 XXYZ= 2.9767 YYXZ= -7.4290 ZZXY= 17.1216 N-N= 2.979329231435D+02 E-N=-1.406326895266D+03 KE= 3.453079410131D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.159 5.988 87.472 7.154 1.803 83.827 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000031707 -0.000063128 0.000013830 2 6 0.000021684 -0.000004043 -0.000017931 3 6 0.000112460 -0.000004202 -0.000012616 4 1 0.000081942 -0.000039864 -0.000035318 5 1 0.000136869 0.000026299 -0.000048861 6 6 -0.000054586 -0.000079676 -0.000059464 7 8 -0.000006957 -0.000106197 -0.000045417 8 1 -0.000016939 -0.000058190 0.000013790 9 6 -0.000067610 0.000044871 0.000060957 10 1 -0.000111878 0.000105824 0.000136727 11 1 -0.000238557 0.000091221 0.000018025 12 1 0.000007429 0.000079738 0.000038857 13 6 0.000065506 0.000019201 0.000015940 14 1 0.000022851 -0.000022930 -0.000011129 15 1 0.000098912 0.000069204 -0.000007072 16 1 -0.000001255 0.000055177 0.000060421 17 1 -0.000018164 -0.000113303 -0.000120739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238557 RMS 0.000071624 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000163063 Current lowest Hessian eigenvalue = 0.0000052519 Pt158 Step number 1 out of a maximum of 40 Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 6.49472 # OF POINTS ALONG THE PATH = 158 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.280362 1.399782 0.066795 2 6 0 1.508261 0.098909 -0.257024 3 6 0 0.793043 -0.588153 -1.148042 4 1 0 -0.017310 -0.134787 -1.701560 5 1 0 1.034689 -1.620985 -1.345453 6 6 0 -1.721726 0.725757 0.357219 7 8 0 -1.495044 1.638864 -0.403562 8 1 0 0.437619 1.701463 -0.309953 9 6 0 -2.877054 -0.203994 0.233000 10 1 0 -3.502053 0.055311 -0.616589 11 1 0 -2.483404 -1.217092 0.121177 12 1 0 -3.455670 -0.191279 1.157871 13 6 0 2.661764 -0.454049 0.512475 14 1 0 2.467779 -0.375904 1.583049 15 1 0 2.839586 -1.494148 0.254009 16 1 0 3.560782 0.126164 0.300253 17 1 0 -1.031626 0.534140 1.196335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.359805 0.000000 3 C 2.380167 1.333230 0.000000 4 H 2.676926 2.113921 1.081016 0.000000 5 H 3.343626 2.089733 1.078938 1.855344 0.000000 6 C 3.090500 3.347096 3.211890 2.807871 4.000515 7 O 2.825115 3.378281 3.278597 2.648459 4.232414 8 H 0.971167 1.928019 2.463953 2.348477 3.530923 9 C 4.459129 4.422993 3.940110 3.453324 4.449844 10 H 5.014590 5.023389 4.375424 3.654686 4.891139 11 H 4.584422 4.219987 3.569536 3.251980 3.832899 12 H 5.113895 5.169792 4.850392 4.472343 5.336105 13 C 2.354484 1.492803 2.503481 3.490174 2.731485 14 H 2.619551 2.128848 3.210708 4.125829 3.490000 15 H 3.292576 2.138086 2.641006 3.719404 2.414958 16 H 2.622388 2.127004 3.204401 4.108296 3.484541 17 H 2.714865 2.958498 3.175699 3.142308 3.921086 6 7 8 9 10 6 C 0.000000 7 O 1.209932 0.000000 8 H 2.461685 1.935942 0.000000 9 C 1.488170 2.389830 3.861687 0.000000 10 H 2.137139 2.565366 4.280754 1.086123 0.000000 11 H 2.100127 3.067359 4.151653 1.092627 1.789121 12 H 2.118622 3.103473 4.571070 1.091029 1.792112 13 C 4.542140 4.743255 3.204597 5.551499 6.287040 14 H 4.502030 4.869279 3.467053 5.515381 6.376774 15 H 5.073874 5.388616 4.037255 5.860454 6.585982 16 H 5.316733 5.324002 3.550784 6.446648 7.122448 17 H 1.103209 1.998710 2.406290 2.208724 3.101448 11 12 13 14 15 11 H 0.000000 12 H 1.752806 0.000000 13 C 5.216139 6.156995 0.000000 14 H 5.230572 5.941558 1.090809 0.000000 15 H 5.331851 6.491894 1.086384 1.776248 0.000000 16 H 6.194239 7.075795 1.090834 1.758492 1.774168 17 H 2.516036 2.530553 3.883982 3.636422 4.470818 16 17 16 H 0.000000 17 H 4.696767 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5685120 1.2134345 1.1029532 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 297.8067820719 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.280362 1.399782 0.066795 2 C 2 1.9255 1.100 1.508261 0.098909 -0.257024 3 C 3 1.9255 1.100 0.793043 -0.588153 -1.148042 4 H 4 1.4430 1.100 -0.017310 -0.134787 -1.701560 5 H 5 1.4430 1.100 1.034689 -1.620985 -1.345453 6 C 6 1.9255 1.100 -1.721726 0.725757 0.357219 7 O 7 1.7500 1.100 -1.495044 1.638864 -0.403562 8 H 8 1.4430 1.100 0.437619 1.701463 -0.309953 9 C 9 1.9255 1.100 -2.877054 -0.203994 0.233000 10 H 10 1.4430 1.100 -3.502053 0.055311 -0.616589 11 H 11 1.4430 1.100 -2.483404 -1.217092 0.121177 12 H 12 1.4430 1.100 -3.455670 -0.191279 1.157871 13 C 13 1.9255 1.100 2.661764 -0.454049 0.512475 14 H 14 1.4430 1.100 2.467779 -0.375904 1.583049 15 H 15 1.4430 1.100 2.839586 -1.494148 0.254009 16 H 16 1.4430 1.100 3.560782 0.126164 0.300253 17 H 17 1.4430 1.100 -1.031626 0.534140 1.196335 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.57D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000703 -0.002631 -0.000663 Rot= 1.000000 0.000539 0.000259 -0.000224 Ang= 0.07 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5938947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1404. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1396 1234. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1404. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-14 for 1085 1064. Error on total polarization charges = 0.01182 SCF Done: E(RM062X) = -346.966531661 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.94107742D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64626 -19.64554 -10.64598 -10.60229 -10.54540 Alpha occ. eigenvalues -- -10.53218 -10.51496 -1.19591 -1.17632 -0.87773 Alpha occ. eigenvalues -- -0.85757 -0.78730 -0.67783 -0.67323 -0.58237 Alpha occ. eigenvalues -- -0.56269 -0.54364 -0.53040 -0.52254 -0.50973 Alpha occ. eigenvalues -- -0.47116 -0.46224 -0.44956 -0.44250 -0.43332 Alpha occ. eigenvalues -- -0.42163 -0.35203 -0.29073 Alpha virt. eigenvalues -- 0.00071 0.01389 0.02992 0.03654 0.03782 Alpha virt. eigenvalues -- 0.05760 0.05848 0.06448 0.07494 0.07940 Alpha virt. eigenvalues -- 0.08657 0.09176 0.10287 0.11239 0.11778 Alpha virt. eigenvalues -- 0.13107 0.13494 0.14447 0.15055 0.15804 Alpha virt. eigenvalues -- 0.15880 0.16521 0.17583 0.18160 0.18451 Alpha virt. eigenvalues -- 0.20281 0.20603 0.21849 0.21880 0.23405 Alpha virt. eigenvalues -- 0.24108 0.24414 0.24566 0.25562 0.26013 Alpha virt. eigenvalues -- 0.26424 0.26950 0.27485 0.27703 0.27912 Alpha virt. eigenvalues -- 0.28646 0.29217 0.30012 0.30248 0.30398 Alpha virt. eigenvalues -- 0.30989 0.31087 0.31791 0.32511 0.32932 Alpha virt. eigenvalues -- 0.33622 0.34192 0.34463 0.35006 0.35627 Alpha virt. eigenvalues -- 0.35932 0.36452 0.37221 0.37897 0.38547 Alpha virt. eigenvalues -- 0.39706 0.40350 0.40816 0.41035 0.41322 Alpha virt. eigenvalues -- 0.42606 0.42926 0.43818 0.43857 0.44337 Alpha virt. eigenvalues -- 0.45202 0.45897 0.46532 0.46755 0.47567 Alpha virt. eigenvalues -- 0.48314 0.48842 0.49619 0.50300 0.51065 Alpha virt. eigenvalues -- 0.51964 0.52848 0.53483 0.54358 0.54760 Alpha virt. eigenvalues -- 0.55406 0.56047 0.57815 0.58769 0.59696 Alpha virt. eigenvalues -- 0.60153 0.61895 0.62799 0.63456 0.64191 Alpha virt. eigenvalues -- 0.64646 0.65688 0.65877 0.67853 0.68063 Alpha virt. eigenvalues -- 0.69224 0.69477 0.70666 0.71411 0.71681 Alpha virt. eigenvalues -- 0.73222 0.73778 0.74926 0.75107 0.75495 Alpha virt. eigenvalues -- 0.75929 0.76105 0.77601 0.78487 0.79231 Alpha virt. eigenvalues -- 0.80297 0.80988 0.82215 0.82691 0.83319 Alpha virt. eigenvalues -- 0.84048 0.86897 0.87482 0.88714 0.88785 Alpha virt. eigenvalues -- 0.91648 0.92155 0.95463 0.97978 0.98475 Alpha virt. eigenvalues -- 0.99812 1.00456 1.01521 1.02532 1.04425 Alpha virt. eigenvalues -- 1.06231 1.06631 1.08016 1.08351 1.09884 Alpha virt. eigenvalues -- 1.11016 1.12301 1.13267 1.15502 1.16361 Alpha virt. eigenvalues -- 1.19766 1.20068 1.21235 1.21843 1.23882 Alpha virt. eigenvalues -- 1.24731 1.25751 1.26517 1.27248 1.28853 Alpha virt. eigenvalues -- 1.30146 1.31062 1.31992 1.33717 1.34384 Alpha virt. eigenvalues -- 1.34880 1.37430 1.38095 1.39624 1.42032 Alpha virt. eigenvalues -- 1.43302 1.45784 1.47069 1.49684 1.51219 Alpha virt. eigenvalues -- 1.54146 1.55505 1.56947 1.57422 1.59254 Alpha virt. eigenvalues -- 1.61147 1.62742 1.64413 1.64563 1.65402 Alpha virt. eigenvalues -- 1.65910 1.66353 1.66761 1.68803 1.69811 Alpha virt. eigenvalues -- 1.72669 1.75975 1.82928 1.83475 1.86622 Alpha virt. eigenvalues -- 1.87282 1.89026 1.89586 1.90609 1.94185 Alpha virt. eigenvalues -- 1.99652 2.00529 2.02936 2.07309 2.07800 Alpha virt. eigenvalues -- 2.10958 2.12731 2.14872 2.18067 2.18243 Alpha virt. eigenvalues -- 2.21335 2.24964 2.26279 2.28004 2.31253 Alpha virt. eigenvalues -- 2.35941 2.41132 2.43907 2.47946 2.50655 Alpha virt. eigenvalues -- 2.55023 2.57999 2.62953 2.66554 2.70141 Alpha virt. eigenvalues -- 2.72785 2.73911 2.77399 2.79071 2.80059 Alpha virt. eigenvalues -- 2.81031 2.82292 2.84318 2.84859 2.86391 Alpha virt. eigenvalues -- 2.88201 2.89010 2.90641 2.91390 2.93893 Alpha virt. eigenvalues -- 2.95783 2.95953 2.97367 2.98914 3.01073 Alpha virt. eigenvalues -- 3.01825 3.02852 3.04597 3.06038 3.06502 Alpha virt. eigenvalues -- 3.06767 3.09031 3.09798 3.11674 3.13107 Alpha virt. eigenvalues -- 3.14652 3.17122 3.20185 3.21974 3.23069 Alpha virt. eigenvalues -- 3.25089 3.25259 3.25954 3.27861 3.28553 Alpha virt. eigenvalues -- 3.30728 3.32783 3.34707 3.35596 3.36194 Alpha virt. eigenvalues -- 3.37533 3.39812 3.41660 3.43495 3.46997 Alpha virt. eigenvalues -- 3.47764 3.48248 3.48648 3.50404 3.51588 Alpha virt. eigenvalues -- 3.52621 3.53291 3.54780 3.54930 3.55601 Alpha virt. eigenvalues -- 3.57418 3.61512 3.62051 3.62490 3.66077 Alpha virt. eigenvalues -- 3.67710 3.68454 3.70195 3.72555 3.73730 Alpha virt. eigenvalues -- 3.75186 3.76913 3.79200 3.85363 3.88305 Alpha virt. eigenvalues -- 3.89415 3.90496 3.91414 3.92475 3.95022 Alpha virt. eigenvalues -- 3.96315 3.98129 3.98810 4.00455 4.01978 Alpha virt. eigenvalues -- 4.03344 4.07140 4.08157 4.09576 4.09861 Alpha virt. eigenvalues -- 4.11052 4.12759 4.13143 4.14379 4.15986 Alpha virt. eigenvalues -- 4.16473 4.18745 4.19301 4.20703 4.20997 Alpha virt. eigenvalues -- 4.25665 4.26897 4.27733 4.30839 4.34103 Alpha virt. eigenvalues -- 4.35622 4.37710 4.38857 4.41052 4.44005 Alpha virt. eigenvalues -- 4.47117 4.51974 4.53777 4.59223 4.61950 Alpha virt. eigenvalues -- 4.63790 4.66234 4.67212 4.68648 4.70452 Alpha virt. eigenvalues -- 4.71542 4.75427 4.76381 4.81697 4.84129 Alpha virt. eigenvalues -- 4.89572 4.91324 4.95880 4.98411 5.00366 Alpha virt. eigenvalues -- 5.04260 5.08838 5.09718 5.09928 5.13088 Alpha virt. eigenvalues -- 5.16464 5.19704 5.21195 5.23580 5.24152 Alpha virt. eigenvalues -- 5.27999 5.30147 5.31954 5.34707 5.36827 Alpha virt. eigenvalues -- 5.38651 5.39866 5.40520 5.44573 5.45983 Alpha virt. eigenvalues -- 5.50487 5.52308 5.57862 5.58578 5.61436 Alpha virt. eigenvalues -- 5.63916 5.67185 5.68898 5.71090 5.72496 Alpha virt. eigenvalues -- 5.85094 5.92644 6.13582 6.21347 6.26035 Alpha virt. eigenvalues -- 6.40315 6.43659 6.59527 6.67621 6.73195 Alpha virt. eigenvalues -- 6.77642 6.83655 6.85949 6.87228 6.93930 Alpha virt. eigenvalues -- 7.10389 7.22259 7.24708 7.49275 7.64716 Alpha virt. eigenvalues -- 23.19455 23.63721 23.72596 23.80930 23.90843 Alpha virt. eigenvalues -- 44.41041 44.57959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.714601 -0.097689 -0.035879 -0.010413 -0.005460 -0.027323 2 C -0.097689 5.879181 -0.269853 -0.092879 -0.041270 0.038549 3 C -0.035879 -0.269853 6.109358 0.430920 0.464157 0.035569 4 H -0.010413 -0.092879 0.430920 0.481227 -0.029197 -0.002291 5 H -0.005460 -0.041270 0.464157 -0.029197 0.510868 -0.004063 6 C -0.027323 0.038549 0.035569 -0.002291 -0.004063 5.192528 7 O 0.004306 0.003009 0.018412 0.013658 -0.000616 0.078820 8 H 0.082101 0.055731 -0.095380 -0.005671 0.003778 -0.002124 9 C -0.002637 0.011675 -0.022494 -0.006717 -0.000271 -0.058362 10 H 0.000042 -0.000479 0.000528 0.000802 0.000013 -0.043282 11 H -0.000234 0.003052 -0.003554 -0.002508 0.000030 -0.028387 12 H 0.000270 -0.001032 0.001445 0.000054 0.000046 -0.023259 13 C -0.022206 -0.039282 -0.069528 0.004551 -0.008820 -0.005176 14 H 0.009200 -0.064542 0.025933 0.000133 -0.002339 0.002027 15 H 0.006981 -0.018693 -0.045509 0.000795 -0.011848 -0.001225 16 H -0.013796 -0.042600 -0.016848 0.000382 0.000321 0.000162 17 H 0.029133 -0.012635 -0.036006 0.000616 0.001626 0.318391 7 8 9 10 11 12 1 O 0.004306 0.082101 -0.002637 0.000042 -0.000234 0.000270 2 C 0.003009 0.055731 0.011675 -0.000479 0.003052 -0.001032 3 C 0.018412 -0.095380 -0.022494 0.000528 -0.003554 0.001445 4 H 0.013658 -0.005671 -0.006717 0.000802 -0.002508 0.000054 5 H -0.000616 0.003778 -0.000271 0.000013 0.000030 0.000046 6 C 0.078820 -0.002124 -0.058362 -0.043282 -0.028387 -0.023259 7 O 8.670636 -0.070416 -0.038400 -0.008813 0.002967 -0.009563 8 H -0.070416 0.632965 0.010585 0.000267 0.000243 -0.000150 9 C -0.038400 0.010585 5.967720 0.409174 0.383169 0.373806 10 H -0.008813 0.000267 0.409174 0.354284 0.005389 0.024424 11 H 0.002967 0.000243 0.383169 0.005389 0.411630 0.009202 12 H -0.009563 -0.000150 0.373806 0.024424 0.009202 0.329668 13 C 0.000936 -0.025978 -0.001088 0.000010 -0.000189 0.000057 14 H 0.000641 -0.006864 -0.000168 -0.000005 0.000021 -0.000015 15 H -0.000249 -0.003352 -0.000009 0.000003 -0.000034 0.000008 16 H -0.000159 0.006900 0.000037 0.000000 -0.000008 -0.000001 17 H -0.033846 0.004338 -0.100666 0.000086 -0.001058 -0.002164 13 14 15 16 17 1 O -0.022206 0.009200 0.006981 -0.013796 0.029133 2 C -0.039282 -0.064542 -0.018693 -0.042600 -0.012635 3 C -0.069528 0.025933 -0.045509 -0.016848 -0.036006 4 H 0.004551 0.000133 0.000795 0.000382 0.000616 5 H -0.008820 -0.002339 -0.011848 0.000321 0.001626 6 C -0.005176 0.002027 -0.001225 0.000162 0.318391 7 O 0.000936 0.000641 -0.000249 -0.000159 -0.033846 8 H -0.025978 -0.006864 -0.003352 0.006900 0.004338 9 C -0.001088 -0.000168 -0.000009 0.000037 -0.100666 10 H 0.000010 -0.000005 0.000003 0.000000 0.000086 11 H -0.000189 0.000021 -0.000034 -0.000008 -0.001058 12 H 0.000057 -0.000015 0.000008 -0.000001 -0.002164 13 C 5.983982 0.414776 0.413820 0.420753 0.004077 14 H 0.414776 0.370590 0.008581 0.009045 -0.002867 15 H 0.413820 0.008581 0.364272 0.016739 0.000696 16 H 0.420753 0.009045 0.016739 0.355430 0.000478 17 H 0.004077 -0.002867 0.000696 0.000478 0.595045 Mulliken charges: 1 1 O -0.630997 2 C 0.689758 3 C -0.491270 4 H 0.216540 5 H 0.123043 6 C 0.529446 7 O -0.631323 8 H 0.413027 9 C -0.925354 10 H 0.257556 11 H 0.220269 12 H 0.297205 13 C -1.070696 14 H 0.235851 15 H 0.269026 16 H 0.263164 17 H 0.234755 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.217970 2 C 0.689758 3 C -0.151687 6 C 0.764201 7 O -0.631323 9 C -0.150324 13 C -0.302655 Electronic spatial extent (au): = 1149.1270 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1812 Y= -3.0425 Z= 1.7164 Tot= 4.1184 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0070 YY= -48.7743 ZZ= -44.1427 XY= -0.0270 XZ= -1.9080 YZ= 1.0187 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6343 YY= -5.1330 ZZ= -0.5014 XY= -0.0270 XZ= -1.9080 YZ= 1.0187 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.8380 YYY= -49.1310 ZZZ= 15.2435 XYY= 1.8629 XXY= -23.9078 XXZ= 13.0551 XZZ= -6.6405 YZZ= -12.8962 YYZ= 3.0000 XYZ= -4.1177 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -997.0828 YYYY= -284.9548 ZZZZ= -159.8624 XXXY= 52.0662 XXXZ= -3.7474 YYYX= 52.0931 YYYZ= 1.0036 ZZZX= 9.7010 ZZZY= -3.2288 XXYY= -244.3239 XXZZ= -205.0395 YYZZ= -73.7699 XXYZ= 3.0432 YYXZ= -7.3934 ZZXY= 17.1334 N-N= 2.978067820719D+02 E-N=-1.406076923631D+03 KE= 3.453086779370D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.115 5.956 87.396 7.104 1.828 83.909 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000029292 -0.000042799 0.000021445 2 6 0.000032712 -0.000005637 -0.000008245 3 6 0.000099875 -0.000010480 -0.000023816 4 1 0.000081255 -0.000038676 -0.000034996 5 1 0.000139165 0.000012920 -0.000053174 6 6 -0.000039071 -0.000064913 -0.000051874 7 8 -0.000000859 -0.000094069 -0.000051095 8 1 -0.000021618 -0.000056589 0.000012230 9 6 -0.000089741 0.000047555 0.000050436 10 1 -0.000132013 0.000106107 0.000116084 11 1 -0.000221243 0.000053598 0.000011916 12 1 -0.000012406 0.000085417 0.000060985 13 6 0.000056891 0.000022607 0.000012525 14 1 0.000021057 -0.000019677 -0.000000193 15 1 0.000101036 0.000054258 -0.000011463 16 1 0.000013075 0.000063866 0.000054482 17 1 0.000001175 -0.000113488 -0.000105248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221243 RMS 0.000068272 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt159 Step number 1 out of a maximum of 40 Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 6.59464 # OF POINTS ALONG THE PATH = 159 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.277527 1.396866 0.070015 2 6 0 1.512778 0.098111 -0.257043 3 6 0 0.803054 -0.589876 -1.151741 4 1 0 -0.008456 -0.138915 -1.705524 5 1 0 1.050241 -1.620933 -1.351663 6 6 0 -1.723926 0.719860 0.352505 7 8 0 -1.494170 1.630457 -0.410392 8 1 0 0.434452 1.695574 -0.308735 9 6 0 -2.889180 -0.198713 0.237579 10 1 0 -3.519159 0.067119 -0.606338 11 1 0 -2.506159 -1.215492 0.121557 12 1 0 -3.459454 -0.181274 1.167589 13 6 0 2.667127 -0.451404 0.513671 14 1 0 2.469843 -0.377817 1.583988 15 1 0 2.851012 -1.489745 0.252295 16 1 0 3.563716 0.134163 0.305817 17 1 0 -1.029244 0.522017 1.186419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.359807 0.000000 3 C 2.380117 1.333236 0.000000 4 H 2.676736 2.113866 1.081014 0.000000 5 H 3.343641 2.089795 1.078957 1.855380 0.000000 6 C 3.089799 3.351772 3.219285 2.813506 4.009926 7 O 2.822704 3.378363 3.279744 2.648658 4.234567 8 H 0.971316 1.928042 2.463699 2.347879 3.530738 9 C 4.464906 4.439593 3.964317 3.475312 4.479669 10 H 5.023333 5.044141 4.405750 3.684521 4.927925 11 H 4.598189 4.245085 3.600496 3.276547 3.870755 12 H 5.112160 5.179839 4.869828 4.490653 5.362518 13 C 2.354553 1.492812 2.503505 3.490160 2.731590 14 H 2.619777 2.128821 3.210509 4.125522 3.489792 15 H 3.292658 2.138126 2.641062 3.719456 2.415091 16 H 2.622343 2.127078 3.204678 4.108586 3.484990 17 H 2.707934 2.953837 3.171847 3.137223 3.918973 6 7 8 9 10 6 C 0.000000 7 O 1.209954 0.000000 8 H 2.459238 1.932396 0.000000 9 C 1.488220 2.389933 3.864364 0.000000 10 H 2.137361 2.565736 4.286195 1.086157 0.000000 11 H 2.100193 3.067005 4.160126 1.092706 1.789160 12 H 2.118599 3.103988 4.567778 1.091071 1.792228 13 C 4.547437 4.743883 3.204794 5.568898 6.308202 14 H 4.506567 4.870741 3.467588 5.528473 6.392467 15 H 5.081580 5.390308 4.037422 5.883602 6.613634 16 H 5.320187 5.322975 3.550771 6.461836 7.141683 17 H 1.103239 1.998650 2.398984 2.208870 3.101706 11 12 13 14 15 11 H 0.000000 12 H 1.752872 0.000000 13 C 5.244089 6.167299 0.000000 14 H 5.253665 5.947149 1.090832 0.000000 15 H 5.365779 6.509366 1.086408 1.776254 0.000000 16 H 6.220844 7.082872 1.090855 1.758524 1.774229 17 H 2.516772 2.529999 3.881146 3.634745 4.469470 16 17 16 H 0.000000 17 H 4.692673 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5842213 1.2075381 1.0999734 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 297.6708038208 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.277527 1.396866 0.070015 2 C 2 1.9255 1.100 1.512778 0.098111 -0.257043 3 C 3 1.9255 1.100 0.803054 -0.589876 -1.151741 4 H 4 1.4430 1.100 -0.008456 -0.138915 -1.705524 5 H 5 1.4430 1.100 1.050241 -1.620933 -1.351663 6 C 6 1.9255 1.100 -1.723926 0.719860 0.352505 7 O 7 1.7500 1.100 -1.494170 1.630457 -0.410392 8 H 8 1.4430 1.100 0.434452 1.695574 -0.308735 9 C 9 1.9255 1.100 -2.889180 -0.198713 0.237579 10 H 10 1.4430 1.100 -3.519159 0.067119 -0.606338 11 H 11 1.4430 1.100 -2.506159 -1.215492 0.121557 12 H 12 1.4430 1.100 -3.459454 -0.181274 1.167589 13 C 13 1.9255 1.100 2.667127 -0.451404 0.513671 14 H 14 1.4430 1.100 2.469843 -0.377817 1.583988 15 H 15 1.4430 1.100 2.851012 -1.489745 0.252295 16 H 16 1.4430 1.100 3.563716 0.134163 0.305817 17 H 17 1.4430 1.100 -1.029244 0.522017 1.186419 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.59D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000707 -0.002625 -0.000627 Rot= 1.000000 0.000525 0.000249 -0.000230 Ang= 0.07 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5930508. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 1406. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1406 1165. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 1406. Iteration 1 A^-1*A deviation from orthogonality is 8.27D-15 for 1084 1063. Error on total polarization charges = 0.01184 SCF Done: E(RM062X) = -346.966579445 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.89161007D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64644 -19.64537 -10.64606 -10.60218 -10.54548 Alpha occ. eigenvalues -- -10.53214 -10.51486 -1.19605 -1.17617 -0.87762 Alpha occ. eigenvalues -- -0.85762 -0.78722 -0.67791 -0.67312 -0.58248 Alpha occ. eigenvalues -- -0.56260 -0.54346 -0.53050 -0.52253 -0.50972 Alpha occ. eigenvalues -- -0.47122 -0.46214 -0.44955 -0.44240 -0.43328 Alpha occ. eigenvalues -- -0.42162 -0.35216 -0.29062 Alpha virt. eigenvalues -- 0.00068 0.01385 0.02989 0.03663 0.03785 Alpha virt. eigenvalues -- 0.05750 0.05840 0.06469 0.07490 0.07947 Alpha virt. eigenvalues -- 0.08674 0.09170 0.10280 0.11244 0.11785 Alpha virt. eigenvalues -- 0.13112 0.13497 0.14435 0.15069 0.15823 Alpha virt. eigenvalues -- 0.15857 0.16528 0.17581 0.18156 0.18424 Alpha virt. eigenvalues -- 0.20318 0.20570 0.21858 0.21902 0.23419 Alpha virt. eigenvalues -- 0.24073 0.24431 0.24540 0.25571 0.25991 Alpha virt. eigenvalues -- 0.26409 0.26949 0.27470 0.27688 0.27910 Alpha virt. eigenvalues -- 0.28584 0.29203 0.30021 0.30264 0.30362 Alpha virt. eigenvalues -- 0.30983 0.31065 0.31799 0.32561 0.32885 Alpha virt. eigenvalues -- 0.33627 0.34166 0.34468 0.34990 0.35601 Alpha virt. eigenvalues -- 0.35894 0.36479 0.37221 0.37891 0.38569 Alpha virt. eigenvalues -- 0.39685 0.40348 0.40778 0.41044 0.41319 Alpha virt. eigenvalues -- 0.42569 0.42936 0.43784 0.43845 0.44297 Alpha virt. eigenvalues -- 0.45180 0.45908 0.46498 0.46756 0.47582 Alpha virt. eigenvalues -- 0.48269 0.48839 0.49582 0.50301 0.51063 Alpha virt. eigenvalues -- 0.51950 0.52913 0.53522 0.54364 0.54798 Alpha virt. eigenvalues -- 0.55354 0.56003 0.57771 0.58770 0.59730 Alpha virt. eigenvalues -- 0.60127 0.61789 0.62758 0.63446 0.64294 Alpha virt. eigenvalues -- 0.64600 0.65653 0.65900 0.67824 0.68025 Alpha virt. eigenvalues -- 0.69259 0.69461 0.70688 0.71358 0.71670 Alpha virt. eigenvalues -- 0.73225 0.73749 0.74940 0.75062 0.75476 Alpha virt. eigenvalues -- 0.75937 0.76091 0.77594 0.78497 0.79247 Alpha virt. eigenvalues -- 0.80296 0.81023 0.82228 0.82590 0.83313 Alpha virt. eigenvalues -- 0.84048 0.86817 0.87426 0.88725 0.88785 Alpha virt. eigenvalues -- 0.91603 0.92291 0.95471 0.97985 0.98470 Alpha virt. eigenvalues -- 0.99769 1.00442 1.01469 1.02506 1.04358 Alpha virt. eigenvalues -- 1.06256 1.06590 1.07941 1.08361 1.09906 Alpha virt. eigenvalues -- 1.10969 1.12355 1.13316 1.15373 1.16303 Alpha virt. eigenvalues -- 1.19697 1.20114 1.21275 1.21810 1.23813 Alpha virt. eigenvalues -- 1.24759 1.25671 1.26544 1.27229 1.28715 Alpha virt. eigenvalues -- 1.30139 1.31111 1.31999 1.33761 1.34295 Alpha virt. eigenvalues -- 1.34851 1.37368 1.38070 1.39578 1.42008 Alpha virt. eigenvalues -- 1.43397 1.45775 1.47110 1.49660 1.51212 Alpha virt. eigenvalues -- 1.54086 1.55468 1.56822 1.57368 1.59127 Alpha virt. eigenvalues -- 1.61093 1.62824 1.64342 1.64564 1.65424 Alpha virt. eigenvalues -- 1.65920 1.66377 1.66887 1.68756 1.69794 Alpha virt. eigenvalues -- 1.72717 1.75910 1.82810 1.83477 1.86538 Alpha virt. eigenvalues -- 1.87292 1.89036 1.89552 1.90614 1.94065 Alpha virt. eigenvalues -- 1.99488 2.00576 2.02831 2.07284 2.07730 Alpha virt. eigenvalues -- 2.11073 2.12678 2.14894 2.18011 2.18278 Alpha virt. eigenvalues -- 2.21251 2.25124 2.26162 2.28052 2.31268 Alpha virt. eigenvalues -- 2.35925 2.41174 2.43925 2.47936 2.50685 Alpha virt. eigenvalues -- 2.54994 2.58005 2.63015 2.66581 2.70074 Alpha virt. eigenvalues -- 2.72760 2.73821 2.77310 2.79075 2.80090 Alpha virt. eigenvalues -- 2.81001 2.82317 2.84311 2.84872 2.86411 Alpha virt. eigenvalues -- 2.88171 2.89037 2.90654 2.91352 2.93914 Alpha virt. eigenvalues -- 2.95809 2.95996 2.97323 2.98905 3.01021 Alpha virt. eigenvalues -- 3.01799 3.02921 3.04563 3.06027 3.06497 Alpha virt. eigenvalues -- 3.06820 3.08954 3.09778 3.11656 3.13114 Alpha virt. eigenvalues -- 3.14644 3.16995 3.20091 3.22019 3.23100 Alpha virt. eigenvalues -- 3.25025 3.25251 3.25974 3.27800 3.28533 Alpha virt. eigenvalues -- 3.30702 3.32807 3.34655 3.35457 3.36278 Alpha virt. eigenvalues -- 3.37532 3.39893 3.41560 3.43465 3.46994 Alpha virt. eigenvalues -- 3.47759 3.48197 3.48674 3.50415 3.51552 Alpha virt. eigenvalues -- 3.52579 3.53239 3.54743 3.54889 3.55612 Alpha virt. eigenvalues -- 3.57397 3.61471 3.62127 3.62508 3.66128 Alpha virt. eigenvalues -- 3.67707 3.68490 3.70166 3.72524 3.73748 Alpha virt. eigenvalues -- 3.75062 3.76898 3.79210 3.85403 3.88297 Alpha virt. eigenvalues -- 3.89337 3.90494 3.91398 3.92459 3.95015 Alpha virt. eigenvalues -- 3.96272 3.98145 3.98723 4.00357 4.01891 Alpha virt. eigenvalues -- 4.03352 4.07097 4.08162 4.09586 4.09737 Alpha virt. eigenvalues -- 4.11038 4.12739 4.13167 4.14337 4.16017 Alpha virt. eigenvalues -- 4.16412 4.18749 4.19226 4.20721 4.20938 Alpha virt. eigenvalues -- 4.25693 4.26834 4.27669 4.30723 4.34073 Alpha virt. eigenvalues -- 4.35645 4.37709 4.38809 4.41161 4.43995 Alpha virt. eigenvalues -- 4.47121 4.51967 4.53797 4.59250 4.61919 Alpha virt. eigenvalues -- 4.63774 4.66305 4.67175 4.68576 4.70424 Alpha virt. eigenvalues -- 4.71543 4.75424 4.76389 4.81705 4.84124 Alpha virt. eigenvalues -- 4.89569 4.91318 4.95922 4.98383 5.00372 Alpha virt. eigenvalues -- 5.04270 5.08764 5.09711 5.09941 5.13072 Alpha virt. eigenvalues -- 5.16431 5.19703 5.21188 5.23572 5.24130 Alpha virt. eigenvalues -- 5.28003 5.30153 5.31910 5.34696 5.36882 Alpha virt. eigenvalues -- 5.38671 5.39901 5.40526 5.44583 5.45995 Alpha virt. eigenvalues -- 5.50494 5.52294 5.57847 5.58535 5.61430 Alpha virt. eigenvalues -- 5.63913 5.67169 5.68895 5.71013 5.72508 Alpha virt. eigenvalues -- 5.85120 5.92659 6.13574 6.21290 6.26047 Alpha virt. eigenvalues -- 6.40306 6.43665 6.59315 6.67631 6.73281 Alpha virt. eigenvalues -- 6.77843 6.83683 6.85966 6.87215 6.93947 Alpha virt. eigenvalues -- 7.10442 7.22279 7.24737 7.49349 7.64732 Alpha virt. eigenvalues -- 23.19459 23.63644 23.72589 23.80817 23.90814 Alpha virt. eigenvalues -- 44.40916 44.58013 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.714367 -0.096442 -0.036806 -0.010201 -0.005510 -0.028232 2 C -0.096442 5.881076 -0.267494 -0.096642 -0.041032 0.040289 3 C -0.036806 -0.267494 6.099869 0.436045 0.462457 0.034410 4 H -0.010201 -0.096642 0.436045 0.484307 -0.030277 -0.002047 5 H -0.005510 -0.041032 0.462457 -0.030277 0.512582 -0.004237 6 C -0.028232 0.040289 0.034410 -0.002047 -0.004237 5.186303 7 O 0.004207 0.001914 0.019842 0.013670 -0.000629 0.080443 8 H 0.082058 0.055039 -0.094896 -0.005821 0.003886 -0.002696 9 C -0.002641 0.011966 -0.022468 -0.006535 -0.000301 -0.056756 10 H 0.000044 -0.000446 0.000455 0.000744 0.000015 -0.043950 11 H -0.000222 0.002893 -0.003049 -0.002326 0.000010 -0.027558 12 H 0.000274 -0.001009 0.001361 0.000053 0.000043 -0.023706 13 C -0.022598 -0.040167 -0.067843 0.004401 -0.008707 -0.005054 14 H 0.009111 -0.064318 0.025563 0.000184 -0.002382 0.002131 15 H 0.007014 -0.018688 -0.045501 0.000807 -0.011872 -0.001228 16 H -0.013721 -0.042637 -0.016625 0.000342 0.000369 0.000115 17 H 0.030103 -0.013188 -0.036925 0.000279 0.001778 0.317303 7 8 9 10 11 12 1 O 0.004207 0.082058 -0.002641 0.000044 -0.000222 0.000274 2 C 0.001914 0.055039 0.011966 -0.000446 0.002893 -0.001009 3 C 0.019842 -0.094896 -0.022468 0.000455 -0.003049 0.001361 4 H 0.013670 -0.005821 -0.006535 0.000744 -0.002326 0.000053 5 H -0.000629 0.003886 -0.000301 0.000015 0.000010 0.000043 6 C 0.080443 -0.002696 -0.056756 -0.043950 -0.027558 -0.023706 7 O 8.671792 -0.071886 -0.039676 -0.008262 0.002884 -0.009647 8 H -0.071886 0.634238 0.010572 0.000273 0.000209 -0.000126 9 C -0.039676 0.010572 5.965225 0.409112 0.383194 0.375581 10 H -0.008262 0.000273 0.409112 0.354657 0.005417 0.024171 11 H 0.002884 0.000209 0.383194 0.005417 0.410415 0.009236 12 H -0.009647 -0.000126 0.375581 0.024171 0.009236 0.331174 13 C 0.000944 -0.026006 -0.001050 0.000010 -0.000180 0.000059 14 H 0.000645 -0.006856 -0.000164 -0.000005 0.000023 -0.000016 15 H -0.000247 -0.003371 -0.000006 0.000003 -0.000033 0.000008 16 H -0.000163 0.006893 0.000035 0.000000 -0.000008 -0.000001 17 H -0.034299 0.004824 -0.100609 0.000143 -0.001048 -0.002559 13 14 15 16 17 1 O -0.022598 0.009111 0.007014 -0.013721 0.030103 2 C -0.040167 -0.064318 -0.018688 -0.042637 -0.013188 3 C -0.067843 0.025563 -0.045501 -0.016625 -0.036925 4 H 0.004401 0.000184 0.000807 0.000342 0.000279 5 H -0.008707 -0.002382 -0.011872 0.000369 0.001778 6 C -0.005054 0.002131 -0.001228 0.000115 0.317303 7 O 0.000944 0.000645 -0.000247 -0.000163 -0.034299 8 H -0.026006 -0.006856 -0.003371 0.006893 0.004824 9 C -0.001050 -0.000164 -0.000006 0.000035 -0.100609 10 H 0.000010 -0.000005 0.000003 0.000000 0.000143 11 H -0.000180 0.000023 -0.000033 -0.000008 -0.001048 12 H 0.000059 -0.000016 0.000008 -0.000001 -0.002559 13 C 5.983067 0.415025 0.413630 0.420721 0.003903 14 H 0.415025 0.370517 0.008599 0.009035 -0.002962 15 H 0.413630 0.008599 0.364444 0.016712 0.000697 16 H 0.420721 0.009035 0.016712 0.355440 0.000508 17 H 0.003903 -0.002962 0.000697 0.000508 0.600285 Mulliken charges: 1 1 O -0.630805 2 C 0.688886 3 C -0.488395 4 H 0.213016 5 H 0.123808 6 C 0.534470 7 O -0.631532 8 H 0.413665 9 C -0.925479 10 H 0.257621 11 H 0.220144 12 H 0.295104 13 C -1.070156 14 H 0.235869 15 H 0.269032 16 H 0.262985 17 H 0.231767 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.217140 2 C 0.688886 3 C -0.151571 6 C 0.766236 7 O -0.631532 9 C -0.152610 13 C -0.302270 Electronic spatial extent (au): = 1152.0483 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2022 Y= -3.0317 Z= 1.7222 Tot= 4.1239 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9221 YY= -48.7484 ZZ= -44.1638 XY= -0.0479 XZ= -1.9240 YZ= 1.0256 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6894 YY= -5.1369 ZZ= -0.5524 XY= -0.0479 XZ= -1.9240 YZ= 1.0256 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.1262 YYY= -48.8351 ZZZ= 15.3390 XYY= 1.7658 XXY= -23.7774 XXZ= 13.1424 XZZ= -6.6597 YZZ= -12.8956 YYZ= 3.0290 XYZ= -4.1123 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1001.6243 YYYY= -283.0441 ZZZZ= -160.4524 XXXY= 52.0869 XXXZ= -3.4200 YYYX= 52.0573 YYYZ= 1.0813 ZZZX= 9.8511 ZZZY= -3.1764 XXYY= -244.6016 XXZZ= -206.1476 YYZZ= -73.6012 XXYZ= 3.1093 YYXZ= -7.3492 ZZXY= 17.1407 N-N= 2.976708038208D+02 E-N=-1.405806225938D+03 KE= 3.453079811373D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.082 5.923 87.329 7.053 1.856 83.996 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000032167 -0.000061926 0.000013173 2 6 0.000025449 -0.000003140 -0.000016111 3 6 0.000108291 -0.000005873 -0.000012171 4 1 0.000081208 -0.000039681 -0.000032587 5 1 0.000137054 0.000026482 -0.000048618 6 6 -0.000061934 -0.000079161 -0.000056851 7 8 -0.000011365 -0.000108551 -0.000039163 8 1 -0.000014581 -0.000059939 0.000012889 9 6 -0.000066573 0.000044431 0.000057917 10 1 -0.000104745 0.000107171 0.000136270 11 1 -0.000236512 0.000094881 0.000022137 12 1 0.000006647 0.000080244 0.000032119 13 6 0.000066208 0.000021094 0.000013357 14 1 0.000026611 -0.000020154 -0.000010349 15 1 0.000098929 0.000069056 -0.000006861 16 1 0.000000471 0.000055161 0.000055907 17 1 -0.000022993 -0.000120097 -0.000121058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236512 RMS 0.000071406 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt160 Step number 1 out of a maximum of 40 Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 6.69461 # OF POINTS ALONG THE PATH = 160 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.274675 1.393838 0.073238 2 6 0 1.517330 0.097284 -0.257040 3 6 0 0.813053 -0.591603 -1.155319 4 1 0 0.000317 -0.143077 -1.709279 5 1 0 1.065818 -1.620811 -1.357783 6 6 0 -1.726353 0.713852 0.347856 7 8 0 -1.493561 1.622068 -0.416974 8 1 0 0.431333 1.689552 -0.307605 9 6 0 -2.901271 -0.193366 0.242108 10 1 0 -3.535908 0.079139 -0.596157 11 1 0 -2.528982 -1.213670 0.122054 12 1 0 -3.463250 -0.171308 1.177052 13 6 0 2.672611 -0.448706 0.514790 14 1 0 2.472199 -0.379641 1.584833 15 1 0 2.862550 -1.485240 0.250578 16 1 0 3.566675 0.142182 0.311171 17 1 0 -1.027236 0.509506 1.176479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.359786 0.000000 3 C 2.380005 1.333220 0.000000 4 H 2.676465 2.113788 1.081012 0.000000 5 H 3.343583 2.089820 1.078958 1.855408 0.000000 6 C 3.089330 3.356715 3.226814 2.819135 4.019462 7 O 2.820554 3.378759 3.281152 2.649049 4.236957 8 H 0.971449 1.928021 2.463330 2.347124 3.530431 9 C 4.470599 4.456194 3.988433 3.497093 4.509440 10 H 5.031723 5.064637 4.435766 3.713935 4.964452 11 H 4.611863 4.270241 3.631508 3.301107 3.908743 12 H 5.110383 5.189889 4.889107 4.508659 5.388776 13 C 2.354605 1.492816 2.503525 3.490136 2.731692 14 H 2.619964 2.128786 3.210316 4.125208 3.489613 15 H 3.292702 2.138147 2.641131 3.719519 2.415253 16 H 2.622312 2.127132 3.204913 4.108831 3.485374 17 H 2.701476 2.949529 3.168025 3.131985 3.916836 6 7 8 9 10 6 C 0.000000 7 O 1.209964 0.000000 8 H 2.457077 1.929180 0.000000 9 C 1.488174 2.389945 3.867016 0.000000 10 H 2.137408 2.565915 4.291351 1.086145 0.000000 11 H 2.100129 3.066603 4.168545 1.092718 1.789157 12 H 2.118464 3.104318 4.564514 1.091067 1.792282 13 C 4.553053 4.744816 3.204966 5.586387 6.329181 14 H 4.511505 4.872507 3.468143 5.541822 6.408163 15 H 5.089548 5.392281 4.037535 5.906830 6.641122 16 H 5.323936 5.322241 3.550719 6.477012 7.160580 17 H 1.103240 1.998586 2.392161 2.208866 3.101756 11 12 13 14 15 11 H 0.000000 12 H 1.752825 0.000000 13 C 5.272189 6.177729 0.000000 14 H 5.277039 5.953087 1.090838 0.000000 15 H 5.399896 6.526907 1.086410 1.776221 0.000000 16 H 6.247490 7.089984 1.090852 1.758520 1.774251 17 H 2.517218 2.529363 3.878771 3.633645 4.468415 16 17 16 H 0.000000 17 H 4.689104 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6004726 1.2015948 1.0969205 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 297.5348412807 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.274675 1.393838 0.073238 2 C 2 1.9255 1.100 1.517330 0.097284 -0.257040 3 C 3 1.9255 1.100 0.813053 -0.591603 -1.155319 4 H 4 1.4430 1.100 0.000317 -0.143077 -1.709279 5 H 5 1.4430 1.100 1.065818 -1.620811 -1.357783 6 C 6 1.9255 1.100 -1.726353 0.713852 0.347856 7 O 7 1.7500 1.100 -1.493561 1.622068 -0.416974 8 H 8 1.4430 1.100 0.431333 1.689552 -0.307605 9 C 9 1.9255 1.100 -2.901271 -0.193366 0.242108 10 H 10 1.4430 1.100 -3.535908 0.079139 -0.596157 11 H 11 1.4430 1.100 -2.528982 -1.213670 0.122054 12 H 12 1.4430 1.100 -3.463250 -0.171308 1.177052 13 C 13 1.9255 1.100 2.672611 -0.448706 0.514790 14 H 14 1.4430 1.100 2.472199 -0.379641 1.584833 15 H 15 1.4430 1.100 2.862550 -1.485240 0.250578 16 H 16 1.4430 1.100 3.566675 0.142182 0.311171 17 H 17 1.4430 1.100 -1.027236 0.509506 1.176479 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.60D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000641 -0.002655 -0.000578 Rot= 1.000000 0.000509 0.000241 -0.000236 Ang= 0.07 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5913648. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1395. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1397 1009. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1395. Iteration 1 A^-1*A deviation from orthogonality is 8.46D-15 for 1082 1060. Error on total polarization charges = 0.01186 SCF Done: E(RM062X) = -346.966626948 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.92840444D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64661 -19.64522 -10.64611 -10.60207 -10.54554 Alpha occ. eigenvalues -- -10.53210 -10.51476 -1.19617 -1.17604 -0.87752 Alpha occ. eigenvalues -- -0.85770 -0.78714 -0.67799 -0.67302 -0.58260 Alpha occ. eigenvalues -- -0.56251 -0.54329 -0.53060 -0.52255 -0.50971 Alpha occ. eigenvalues -- -0.47129 -0.46206 -0.44954 -0.44230 -0.43326 Alpha occ. eigenvalues -- -0.42163 -0.35228 -0.29051 Alpha virt. eigenvalues -- 0.00066 0.01381 0.02986 0.03672 0.03789 Alpha virt. eigenvalues -- 0.05740 0.05833 0.06490 0.07486 0.07954 Alpha virt. eigenvalues -- 0.08691 0.09164 0.10272 0.11248 0.11793 Alpha virt. eigenvalues -- 0.13108 0.13506 0.14423 0.15083 0.15833 Alpha virt. eigenvalues -- 0.15845 0.16537 0.17577 0.18147 0.18403 Alpha virt. eigenvalues -- 0.20354 0.20538 0.21842 0.21951 0.23430 Alpha virt. eigenvalues -- 0.24035 0.24439 0.24529 0.25579 0.25972 Alpha virt. eigenvalues -- 0.26393 0.26949 0.27454 0.27675 0.27908 Alpha virt. eigenvalues -- 0.28523 0.29189 0.30024 0.30279 0.30327 Alpha virt. eigenvalues -- 0.30981 0.31044 0.31804 0.32610 0.32840 Alpha virt. eigenvalues -- 0.33633 0.34140 0.34476 0.34973 0.35576 Alpha virt. eigenvalues -- 0.35857 0.36503 0.37230 0.37888 0.38589 Alpha virt. eigenvalues -- 0.39661 0.40342 0.40738 0.41060 0.41316 Alpha virt. eigenvalues -- 0.42532 0.42945 0.43748 0.43828 0.44264 Alpha virt. eigenvalues -- 0.45155 0.45921 0.46464 0.46755 0.47597 Alpha virt. eigenvalues -- 0.48226 0.48836 0.49545 0.50305 0.51064 Alpha virt. eigenvalues -- 0.51936 0.52952 0.53584 0.54373 0.54834 Alpha virt. eigenvalues -- 0.55305 0.55964 0.57724 0.58767 0.59743 Alpha virt. eigenvalues -- 0.60135 0.61689 0.62712 0.63417 0.64396 Alpha virt. eigenvalues -- 0.64587 0.65620 0.65923 0.67796 0.67984 Alpha virt. eigenvalues -- 0.69287 0.69454 0.70710 0.71299 0.71665 Alpha virt. eigenvalues -- 0.73226 0.73727 0.74945 0.75022 0.75453 Alpha virt. eigenvalues -- 0.75948 0.76083 0.77583 0.78508 0.79261 Alpha virt. eigenvalues -- 0.80294 0.81056 0.82210 0.82492 0.83312 Alpha virt. eigenvalues -- 0.84065 0.86725 0.87375 0.88702 0.88811 Alpha virt. eigenvalues -- 0.91550 0.92458 0.95483 0.97981 0.98468 Alpha virt. eigenvalues -- 0.99720 1.00429 1.01422 1.02496 1.04293 Alpha virt. eigenvalues -- 1.06248 1.06578 1.07871 1.08372 1.09923 Alpha virt. eigenvalues -- 1.10924 1.12403 1.13369 1.15239 1.16253 Alpha virt. eigenvalues -- 1.19628 1.20155 1.21317 1.21787 1.23752 Alpha virt. eigenvalues -- 1.24784 1.25599 1.26568 1.27214 1.28577 Alpha virt. eigenvalues -- 1.30119 1.31176 1.32014 1.33807 1.34204 Alpha virt. eigenvalues -- 1.34825 1.37306 1.38054 1.39532 1.41980 Alpha virt. eigenvalues -- 1.43490 1.45768 1.47149 1.49623 1.51211 Alpha virt. eigenvalues -- 1.54024 1.55445 1.56702 1.57322 1.59014 Alpha virt. eigenvalues -- 1.61039 1.62904 1.64270 1.64563 1.65448 Alpha virt. eigenvalues -- 1.65923 1.66406 1.67024 1.68715 1.69778 Alpha virt. eigenvalues -- 1.72771 1.75850 1.82681 1.83488 1.86459 Alpha virt. eigenvalues -- 1.87299 1.89020 1.89545 1.90621 1.93944 Alpha virt. eigenvalues -- 1.99314 2.00615 2.02730 2.07258 2.07669 Alpha virt. eigenvalues -- 2.11183 2.12624 2.14916 2.17930 2.18342 Alpha virt. eigenvalues -- 2.21170 2.25261 2.26066 2.28102 2.31281 Alpha virt. eigenvalues -- 2.35909 2.41211 2.43944 2.47928 2.50720 Alpha virt. eigenvalues -- 2.54964 2.58016 2.63077 2.66606 2.70011 Alpha virt. eigenvalues -- 2.72739 2.73742 2.77217 2.79067 2.80120 Alpha virt. eigenvalues -- 2.80979 2.82341 2.84308 2.84887 2.86434 Alpha virt. eigenvalues -- 2.88144 2.89061 2.90665 2.91311 2.93930 Alpha virt. eigenvalues -- 2.95830 2.96052 2.97274 2.98896 3.00961 Alpha virt. eigenvalues -- 3.01786 3.02993 3.04537 3.06013 3.06487 Alpha virt. eigenvalues -- 3.06867 3.08864 3.09766 3.11647 3.13127 Alpha virt. eigenvalues -- 3.14634 3.16876 3.19988 3.22068 3.23135 Alpha virt. eigenvalues -- 3.24958 3.25247 3.25996 3.27737 3.28518 Alpha virt. eigenvalues -- 3.30684 3.32836 3.34593 3.35337 3.36360 Alpha virt. eigenvalues -- 3.37534 3.39971 3.41466 3.43441 3.46988 Alpha virt. eigenvalues -- 3.47748 3.48147 3.48705 3.50432 3.51528 Alpha virt. eigenvalues -- 3.52535 3.53193 3.54705 3.54852 3.55629 Alpha virt. eigenvalues -- 3.57376 3.61415 3.62157 3.62590 3.66181 Alpha virt. eigenvalues -- 3.67710 3.68535 3.70138 3.72501 3.73768 Alpha virt. eigenvalues -- 3.74941 3.76894 3.79219 3.85450 3.88288 Alpha virt. eigenvalues -- 3.89262 3.90494 3.91390 3.92448 3.95017 Alpha virt. eigenvalues -- 3.96234 3.98164 3.98645 4.00267 4.01815 Alpha virt. eigenvalues -- 4.03360 4.07056 4.08166 4.09598 4.09629 Alpha virt. eigenvalues -- 4.11022 4.12719 4.13189 4.14295 4.16022 Alpha virt. eigenvalues -- 4.16377 4.18764 4.19172 4.20734 4.20900 Alpha virt. eigenvalues -- 4.25720 4.26778 4.27606 4.30612 4.34060 Alpha virt. eigenvalues -- 4.35672 4.37712 4.38776 4.41285 4.43990 Alpha virt. eigenvalues -- 4.47132 4.51967 4.53820 4.59281 4.61889 Alpha virt. eigenvalues -- 4.63773 4.66370 4.67139 4.68519 4.70393 Alpha virt. eigenvalues -- 4.71550 4.75429 4.76409 4.81719 4.84120 Alpha virt. eigenvalues -- 4.89569 4.91325 4.95968 4.98358 5.00383 Alpha virt. eigenvalues -- 5.04290 5.08692 5.09708 5.09956 5.13063 Alpha virt. eigenvalues -- 5.16421 5.19709 5.21201 5.23571 5.24125 Alpha virt. eigenvalues -- 5.28013 5.30179 5.31880 5.34692 5.36915 Alpha virt. eigenvalues -- 5.38699 5.39945 5.40545 5.44621 5.46016 Alpha virt. eigenvalues -- 5.50509 5.52279 5.57835 5.58502 5.61425 Alpha virt. eigenvalues -- 5.63914 5.67170 5.68895 5.70945 5.72526 Alpha virt. eigenvalues -- 5.85155 5.92679 6.13568 6.21243 6.26062 Alpha virt. eigenvalues -- 6.40303 6.43679 6.59104 6.67638 6.73360 Alpha virt. eigenvalues -- 6.78051 6.83711 6.85986 6.87202 6.93965 Alpha virt. eigenvalues -- 7.10501 7.22299 7.24765 7.49424 7.64750 Alpha virt. eigenvalues -- 23.19472 23.63592 23.72592 23.80751 23.90798 Alpha virt. eigenvalues -- 44.40806 44.58063 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.714059 -0.095168 -0.037664 -0.009978 -0.005551 -0.029086 2 C -0.095168 5.883239 -0.265854 -0.100380 -0.040826 0.041960 3 C -0.037664 -0.265854 6.091707 0.440984 0.460873 0.033254 4 H -0.009978 -0.100380 0.440984 0.487390 -0.031352 -0.001802 5 H -0.005551 -0.040826 0.460873 -0.031352 0.514222 -0.004408 6 C -0.029086 0.041960 0.033254 -0.001802 -0.004408 5.179838 7 O 0.004094 0.000768 0.021277 0.013668 -0.000639 0.082075 8 H 0.082025 0.054389 -0.094497 -0.005969 0.003987 -0.003307 9 C -0.002647 0.012213 -0.022321 -0.006348 -0.000334 -0.055184 10 H 0.000045 -0.000413 0.000388 0.000689 0.000016 -0.044588 11 H -0.000210 0.002737 -0.002599 -0.002154 -0.000008 -0.026843 12 H 0.000277 -0.000989 0.001286 0.000052 0.000041 -0.024071 13 C -0.023065 -0.040733 -0.066442 0.004263 -0.008589 -0.004892 14 H 0.009029 -0.064118 0.025245 0.000234 -0.002422 0.002233 15 H 0.007042 -0.018655 -0.045511 0.000821 -0.011890 -0.001228 16 H -0.013624 -0.042730 -0.016407 0.000302 0.000409 0.000068 17 H 0.031040 -0.013659 -0.037913 -0.000078 0.001933 0.316219 7 8 9 10 11 12 1 O 0.004094 0.082025 -0.002647 0.000045 -0.000210 0.000277 2 C 0.000768 0.054389 0.012213 -0.000413 0.002737 -0.000989 3 C 0.021277 -0.094497 -0.022321 0.000388 -0.002599 0.001286 4 H 0.013668 -0.005969 -0.006348 0.000689 -0.002154 0.000052 5 H -0.000639 0.003987 -0.000334 0.000016 -0.000008 0.000041 6 C 0.082075 -0.003307 -0.055184 -0.044588 -0.026843 -0.024071 7 O 8.672938 -0.073283 -0.040874 -0.007716 0.002801 -0.009741 8 H -0.073283 0.635493 0.010537 0.000279 0.000180 -0.000103 9 C -0.040874 0.010537 5.963122 0.409052 0.383322 0.377188 10 H -0.007716 0.000279 0.409052 0.354996 0.005437 0.023913 11 H 0.002801 0.000180 0.383322 0.005437 0.409201 0.009263 12 H -0.009741 -0.000103 0.377188 0.023913 0.009263 0.332666 13 C 0.000942 -0.025991 -0.001011 0.000009 -0.000170 0.000060 14 H 0.000649 -0.006856 -0.000160 -0.000005 0.000024 -0.000016 15 H -0.000246 -0.003390 -0.000003 0.000003 -0.000032 0.000008 16 H -0.000166 0.006882 0.000033 0.000000 -0.000008 -0.000000 17 H -0.034785 0.005366 -0.100639 0.000190 -0.001050 -0.002932 13 14 15 16 17 1 O -0.023065 0.009029 0.007042 -0.013624 0.031040 2 C -0.040733 -0.064118 -0.018655 -0.042730 -0.013659 3 C -0.066442 0.025245 -0.045511 -0.016407 -0.037913 4 H 0.004263 0.000234 0.000821 0.000302 -0.000078 5 H -0.008589 -0.002422 -0.011890 0.000409 0.001933 6 C -0.004892 0.002233 -0.001228 0.000068 0.316219 7 O 0.000942 0.000649 -0.000246 -0.000166 -0.034785 8 H -0.025991 -0.006856 -0.003390 0.006882 0.005366 9 C -0.001011 -0.000160 -0.000003 0.000033 -0.100639 10 H 0.000009 -0.000005 0.000003 0.000000 0.000190 11 H -0.000170 0.000024 -0.000032 -0.000008 -0.001050 12 H 0.000060 -0.000016 0.000008 -0.000000 -0.002932 13 C 5.982215 0.415223 0.413432 0.420741 0.003719 14 H 0.415223 0.370453 0.008607 0.009027 -0.003057 15 H 0.413432 0.008607 0.364622 0.016685 0.000697 16 H 0.420741 0.009027 0.016685 0.355438 0.000536 17 H 0.003719 -0.003057 0.000697 0.000536 0.605675 Mulliken charges: 1 1 O -0.630618 2 C 0.688218 3 C -0.485807 4 H 0.209659 5 H 0.124540 6 C 0.539760 7 O -0.631762 8 H 0.414258 9 C -0.925946 10 H 0.257703 11 H 0.220109 12 H 0.293100 13 C -1.069712 14 H 0.235909 15 H 0.269038 16 H 0.262814 17 H 0.228737 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.216360 2 C 0.688218 3 C -0.151608 6 C 0.768498 7 O -0.631762 9 C -0.155034 13 C -0.301952 Electronic spatial extent (au): = 1155.0258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2223 Y= -3.0211 Z= 1.7274 Tot= 4.1292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8359 YY= -48.7233 ZZ= -44.1843 XY= -0.0668 XZ= -1.9403 YZ= 1.0310 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7453 YY= -5.1421 ZZ= -0.6031 XY= -0.0668 XZ= -1.9403 YZ= 1.0310 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.4060 YYY= -48.5395 ZZZ= 15.4296 XYY= 1.6745 XXY= -23.6490 XXZ= 13.2297 XZZ= -6.6771 YZZ= -12.8939 YYZ= 3.0548 XYZ= -4.1054 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1006.2438 YYYY= -281.1362 ZZZZ= -161.0239 XXXY= 52.1255 XXXZ= -3.0939 YYYX= 52.0519 YYYZ= 1.1420 ZZZX= 10.0109 ZZZY= -3.1335 XXYY= -244.8924 XXZZ= -207.2652 YYZZ= -73.4258 XXYZ= 3.1720 YYXZ= -7.2999 ZZXY= 17.1519 N-N= 2.975348412807D+02 E-N=-1.405536034011D+03 KE= 3.453079943181D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.046 5.889 87.258 7.001 1.882 84.076 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000032524 -0.000063935 0.000012260 2 6 0.000026033 -0.000001186 -0.000014119 3 6 0.000105432 -0.000008479 -0.000011812 4 1 0.000079763 -0.000039701 -0.000031178 5 1 0.000135312 0.000027828 -0.000046832 6 6 -0.000060996 -0.000081096 -0.000051021 7 8 -0.000010787 -0.000104197 -0.000038447 8 1 -0.000014568 -0.000059340 0.000013132 9 6 -0.000063190 0.000041213 0.000054689 10 1 -0.000100855 0.000107562 0.000133609 11 1 -0.000236693 0.000096985 0.000022272 12 1 0.000005789 0.000078934 0.000031471 13 6 0.000066518 0.000021250 0.000012413 14 1 0.000028639 -0.000018969 -0.000010430 15 1 0.000098780 0.000069449 -0.000006983 16 1 0.000000722 0.000055103 0.000053773 17 1 -0.000027376 -0.000121422 -0.000122796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236693 RMS 0.000070829 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt161 Step number 1 out of a maximum of 40 Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 6.79452 # OF POINTS ALONG THE PATH = 161 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.271789 1.390733 0.076472 2 6 0 1.521880 0.096435 -0.257001 3 6 0 0.822994 -0.593364 -1.158762 4 1 0 0.008983 -0.147314 -1.712848 5 1 0 1.081374 -1.620672 -1.363774 6 6 0 -1.728886 0.707741 0.343265 7 8 0 -1.493066 1.613726 -0.423296 8 1 0 0.428197 1.683438 -0.306465 9 6 0 -2.913326 -0.187962 0.246545 10 1 0 -3.552390 0.091389 -0.586075 11 1 0 -2.551901 -1.211704 0.122526 12 1 0 -3.467041 -0.161370 1.186291 13 6 0 2.678191 -0.445946 0.515838 14 1 0 2.474806 -0.381385 1.585609 15 1 0 2.874201 -1.480634 0.248829 16 1 0 3.569637 0.150271 0.316331 17 1 0 -1.025443 0.496617 1.166515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.359763 0.000000 3 C 2.379887 1.333206 0.000000 4 H 2.676179 2.113708 1.081011 0.000000 5 H 3.343520 2.089844 1.078958 1.855440 0.000000 6 C 3.088966 3.361770 3.234354 2.824696 4.029026 7 O 2.818497 3.379309 3.282726 2.649596 4.239525 8 H 0.971579 1.927995 2.462946 2.346339 3.530111 9 C 4.476203 4.472750 4.012396 3.518631 4.539099 10 H 5.039838 5.084931 4.465516 3.742989 5.000774 11 H 4.625517 4.295458 3.662507 3.325604 3.946775 12 H 5.108545 5.199893 4.908186 4.526361 5.414838 13 C 2.354655 1.492821 2.503553 3.490114 2.731803 14 H 2.620142 2.128754 3.210139 4.124911 3.489462 15 H 3.292746 2.138173 2.641214 3.719596 2.415435 16 H 2.622286 2.127186 3.205144 4.109062 3.485749 17 H 2.695350 2.945403 3.164125 3.126565 3.914582 6 7 8 9 10 6 C 0.000000 7 O 1.209973 0.000000 8 H 2.455024 1.926075 0.000000 9 C 1.488132 2.389959 3.869591 0.000000 10 H 2.137458 2.566090 4.296263 1.086137 0.000000 11 H 2.100083 3.066285 4.176944 1.092729 1.789174 12 H 2.118309 3.104563 4.561197 1.091068 1.792331 13 C 4.558849 4.745905 3.205141 5.603940 6.350045 14 H 4.516707 4.874441 3.468724 5.555400 6.423925 15 H 5.097677 5.394427 4.037652 5.930133 6.668537 16 H 5.327837 5.321628 3.550651 6.492156 7.179211 17 H 1.103243 1.998525 2.385641 2.208867 3.101812 11 12 13 14 15 11 H 0.000000 12 H 1.752791 0.000000 13 C 5.300466 6.188244 0.000000 14 H 5.300738 5.959313 1.090845 0.000000 15 H 5.434230 6.544512 1.086413 1.776189 0.000000 16 H 6.274214 7.097098 1.090851 1.758516 1.774272 17 H 2.517607 2.528782 3.876688 3.632942 4.467537 16 17 16 H 0.000000 17 H 4.685886 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6171237 1.1956618 1.0938277 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 297.3979918132 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.271789 1.390733 0.076472 2 C 2 1.9255 1.100 1.521880 0.096435 -0.257001 3 C 3 1.9255 1.100 0.822994 -0.593364 -1.158762 4 H 4 1.4430 1.100 0.008983 -0.147314 -1.712848 5 H 5 1.4430 1.100 1.081374 -1.620672 -1.363774 6 C 6 1.9255 1.100 -1.728886 0.707741 0.343265 7 O 7 1.7500 1.100 -1.493066 1.613726 -0.423296 8 H 8 1.4430 1.100 0.428197 1.683438 -0.306465 9 C 9 1.9255 1.100 -2.913326 -0.187962 0.246545 10 H 10 1.4430 1.100 -3.552390 0.091389 -0.586075 11 H 11 1.4430 1.100 -2.551901 -1.211704 0.122526 12 H 12 1.4430 1.100 -3.467041 -0.161370 1.186291 13 C 13 1.9255 1.100 2.678191 -0.445946 0.515838 14 H 14 1.4430 1.100 2.474806 -0.381385 1.585609 15 H 15 1.4430 1.100 2.874201 -1.480634 0.248829 16 H 16 1.4430 1.100 3.569637 0.150271 0.316331 17 H 17 1.4430 1.100 -1.025443 0.496617 1.166515 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.61D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000603 -0.002672 -0.000527 Rot= 1.000000 0.000492 0.000236 -0.000238 Ang= 0.07 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5888403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1376 1134. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 290. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1368 910. Error on total polarization charges = 0.01188 SCF Done: E(RM062X) = -346.966673971 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11429939D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64678 -19.64506 -10.64617 -10.60196 -10.54560 Alpha occ. eigenvalues -- -10.53205 -10.51466 -1.19630 -1.17591 -0.87743 Alpha occ. eigenvalues -- -0.85778 -0.78707 -0.67808 -0.67292 -0.58271 Alpha occ. eigenvalues -- -0.56243 -0.54312 -0.53070 -0.52257 -0.50970 Alpha occ. eigenvalues -- -0.47135 -0.46197 -0.44953 -0.44220 -0.43324 Alpha occ. eigenvalues -- -0.42164 -0.35240 -0.29041 Alpha virt. eigenvalues -- 0.00064 0.01377 0.02982 0.03681 0.03793 Alpha virt. eigenvalues -- 0.05728 0.05828 0.06512 0.07482 0.07960 Alpha virt. eigenvalues -- 0.08708 0.09158 0.10265 0.11251 0.11801 Alpha virt. eigenvalues -- 0.13097 0.13522 0.14410 0.15096 0.15813 Alpha virt. eigenvalues -- 0.15865 0.16547 0.17572 0.18134 0.18390 Alpha virt. eigenvalues -- 0.20387 0.20507 0.21824 0.22001 0.23438 Alpha virt. eigenvalues -- 0.23995 0.24430 0.24541 0.25586 0.25956 Alpha virt. eigenvalues -- 0.26377 0.26949 0.27436 0.27662 0.27905 Alpha virt. eigenvalues -- 0.28463 0.29174 0.30022 0.30282 0.30307 Alpha virt. eigenvalues -- 0.30981 0.31024 0.31806 0.32657 0.32799 Alpha virt. eigenvalues -- 0.33639 0.34114 0.34483 0.34955 0.35552 Alpha virt. eigenvalues -- 0.35819 0.36524 0.37248 0.37886 0.38606 Alpha virt. eigenvalues -- 0.39635 0.40331 0.40699 0.41082 0.41314 Alpha virt. eigenvalues -- 0.42496 0.42951 0.43709 0.43810 0.44238 Alpha virt. eigenvalues -- 0.45127 0.45935 0.46427 0.46753 0.47611 Alpha virt. eigenvalues -- 0.48187 0.48832 0.49506 0.50309 0.51068 Alpha virt. eigenvalues -- 0.51922 0.52967 0.53665 0.54382 0.54865 Alpha virt. eigenvalues -- 0.55260 0.55932 0.57675 0.58762 0.59740 Alpha virt. eigenvalues -- 0.60170 0.61592 0.62659 0.63377 0.64436 Alpha virt. eigenvalues -- 0.64656 0.65588 0.65947 0.67769 0.67940 Alpha virt. eigenvalues -- 0.69300 0.69464 0.70732 0.71237 0.71661 Alpha virt. eigenvalues -- 0.73226 0.73712 0.74927 0.75002 0.75426 Alpha virt. eigenvalues -- 0.75961 0.76078 0.77566 0.78521 0.79270 Alpha virt. eigenvalues -- 0.80291 0.81086 0.82129 0.82440 0.83309 Alpha virt. eigenvalues -- 0.84095 0.86621 0.87330 0.88661 0.88844 Alpha virt. eigenvalues -- 0.91500 0.92644 0.95501 0.97967 0.98469 Alpha virt. eigenvalues -- 0.99665 1.00418 1.01381 1.02501 1.04230 Alpha virt. eigenvalues -- 1.06201 1.06602 1.07804 1.08383 1.09935 Alpha virt. eigenvalues -- 1.10883 1.12445 1.13426 1.15097 1.16209 Alpha virt. eigenvalues -- 1.19556 1.20192 1.21360 1.21775 1.23699 Alpha virt. eigenvalues -- 1.24804 1.25535 1.26584 1.27205 1.28439 Alpha virt. eigenvalues -- 1.30087 1.31249 1.32038 1.33842 1.34120 Alpha virt. eigenvalues -- 1.34799 1.37245 1.38045 1.39482 1.41949 Alpha virt. eigenvalues -- 1.43579 1.45760 1.47185 1.49572 1.51218 Alpha virt. eigenvalues -- 1.53959 1.55435 1.56587 1.57281 1.58914 Alpha virt. eigenvalues -- 1.60986 1.62980 1.64198 1.64558 1.65471 Alpha virt. eigenvalues -- 1.65921 1.66441 1.67164 1.68681 1.69763 Alpha virt. eigenvalues -- 1.72829 1.75795 1.82547 1.83499 1.86384 Alpha virt. eigenvalues -- 1.87302 1.88979 1.89561 1.90629 1.93823 Alpha virt. eigenvalues -- 1.99132 2.00644 2.02636 2.07224 2.07620 Alpha virt. eigenvalues -- 2.11287 2.12570 2.14938 2.17850 2.18409 Alpha virt. eigenvalues -- 2.21091 2.25350 2.26017 2.28152 2.31292 Alpha virt. eigenvalues -- 2.35891 2.41246 2.43963 2.47922 2.50757 Alpha virt. eigenvalues -- 2.54933 2.58028 2.63135 2.66629 2.69958 Alpha virt. eigenvalues -- 2.72717 2.73672 2.77123 2.79051 2.80146 Alpha virt. eigenvalues -- 2.80969 2.82364 2.84307 2.84906 2.86458 Alpha virt. eigenvalues -- 2.88119 2.89083 2.90674 2.91266 2.93940 Alpha virt. eigenvalues -- 2.95846 2.96114 2.97220 2.98886 3.00897 Alpha virt. eigenvalues -- 3.01780 3.03066 3.04518 3.05994 3.06473 Alpha virt. eigenvalues -- 3.06908 3.08758 3.09762 3.11645 3.13142 Alpha virt. eigenvalues -- 3.14618 3.16765 3.19877 3.22119 3.23169 Alpha virt. eigenvalues -- 3.24890 3.25243 3.26017 3.27671 3.28507 Alpha virt. eigenvalues -- 3.30672 3.32865 3.34515 3.35238 3.36436 Alpha virt. eigenvalues -- 3.37535 3.40045 3.41375 3.43418 3.46976 Alpha virt. eigenvalues -- 3.47726 3.48100 3.48737 3.50451 3.51512 Alpha virt. eigenvalues -- 3.52487 3.53147 3.54666 3.54816 3.55647 Alpha virt. eigenvalues -- 3.57353 3.61345 3.62161 3.62707 3.66233 Alpha virt. eigenvalues -- 3.67716 3.68588 3.70110 3.72484 3.73784 Alpha virt. eigenvalues -- 3.74819 3.76897 3.79225 3.85493 3.88276 Alpha virt. eigenvalues -- 3.89187 3.90489 3.91379 3.92438 3.95024 Alpha virt. eigenvalues -- 3.96197 3.98177 3.98578 4.00179 4.01744 Alpha virt. eigenvalues -- 4.03367 4.07016 4.08167 4.09528 4.09613 Alpha virt. eigenvalues -- 4.11003 4.12697 4.13206 4.14251 4.15990 Alpha virt. eigenvalues -- 4.16373 4.18781 4.19126 4.20733 4.20879 Alpha virt. eigenvalues -- 4.25742 4.26726 4.27545 4.30505 4.34056 Alpha virt. eigenvalues -- 4.35698 4.37712 4.38746 4.41415 4.43986 Alpha virt. eigenvalues -- 4.47143 4.51967 4.53841 4.59312 4.61857 Alpha virt. eigenvalues -- 4.63779 4.66423 4.67099 4.68466 4.70357 Alpha virt. eigenvalues -- 4.71555 4.75436 4.76433 4.81734 4.84112 Alpha virt. eigenvalues -- 4.89569 4.91340 4.96014 4.98334 5.00392 Alpha virt. eigenvalues -- 5.04309 5.08611 5.09704 5.09969 5.13055 Alpha virt. eigenvalues -- 5.16413 5.19713 5.21229 5.23570 5.24125 Alpha virt. eigenvalues -- 5.28022 5.30206 5.31851 5.34687 5.36929 Alpha virt. eigenvalues -- 5.38727 5.39987 5.40567 5.44667 5.46042 Alpha virt. eigenvalues -- 5.50524 5.52258 5.57821 5.58474 5.61417 Alpha virt. eigenvalues -- 5.63914 5.67172 5.68895 5.70875 5.72543 Alpha virt. eigenvalues -- 5.85192 5.92700 6.13560 6.21197 6.26077 Alpha virt. eigenvalues -- 6.40299 6.43697 6.58891 6.67643 6.73426 Alpha virt. eigenvalues -- 6.78260 6.83737 6.86006 6.87188 6.93985 Alpha virt. eigenvalues -- 7.10561 7.22317 7.24794 7.49500 7.64771 Alpha virt. eigenvalues -- 23.19484 23.63539 23.72594 23.80687 23.90782 Alpha virt. eigenvalues -- 44.40703 44.58110 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.713698 -0.093884 -0.038456 -0.009744 -0.005582 -0.029894 2 C -0.093884 5.885511 -0.264673 -0.104074 -0.040659 0.043553 3 C -0.038456 -0.264673 6.084544 0.445729 0.459415 0.032145 4 H -0.009744 -0.104074 0.445729 0.490444 -0.032411 -0.001554 5 H -0.005582 -0.040659 0.459415 -0.032411 0.515769 -0.004577 6 C -0.029894 0.043553 0.032145 -0.001554 -0.004577 5.173204 7 O 0.003973 -0.000427 0.022731 0.013660 -0.000647 0.083705 8 H 0.081986 0.053773 -0.094183 -0.006121 0.004082 -0.003965 9 C -0.002657 0.012419 -0.022079 -0.006161 -0.000371 -0.053539 10 H 0.000047 -0.000380 0.000324 0.000636 0.000017 -0.045212 11 H -0.000198 0.002581 -0.002194 -0.001993 -0.000026 -0.026227 12 H 0.000280 -0.000971 0.001219 0.000049 0.000039 -0.024349 13 C -0.023586 -0.040998 -0.065296 0.004136 -0.008468 -0.004693 14 H 0.008953 -0.063933 0.024968 0.000284 -0.002458 0.002332 15 H 0.007063 -0.018605 -0.045526 0.000835 -0.011904 -0.001225 16 H -0.013510 -0.042873 -0.016193 0.000261 0.000443 0.000021 17 H 0.031951 -0.014050 -0.038970 -0.000458 0.002091 0.315109 7 8 9 10 11 12 1 O 0.003973 0.081986 -0.002657 0.000047 -0.000198 0.000280 2 C -0.000427 0.053773 0.012419 -0.000380 0.002581 -0.000971 3 C 0.022731 -0.094183 -0.022079 0.000324 -0.002194 0.001219 4 H 0.013660 -0.006121 -0.006161 0.000636 -0.001993 0.000049 5 H -0.000647 0.004082 -0.000371 0.000017 -0.000026 0.000039 6 C 0.083705 -0.003965 -0.053539 -0.045212 -0.026227 -0.024349 7 O 8.674100 -0.074664 -0.042008 -0.007166 0.002718 -0.009844 8 H -0.074664 0.636769 0.010486 0.000283 0.000156 -0.000080 9 C -0.042008 0.010486 5.961074 0.409035 0.383550 0.378653 10 H -0.007166 0.000283 0.409035 0.355315 0.005457 0.023643 11 H 0.002718 0.000156 0.383550 0.005457 0.407980 0.009285 12 H -0.009844 -0.000080 0.378653 0.023643 0.009285 0.334128 13 C 0.000928 -0.025939 -0.000973 0.000009 -0.000160 0.000061 14 H 0.000653 -0.006864 -0.000154 -0.000005 0.000025 -0.000017 15 H -0.000245 -0.003407 -0.000002 0.000003 -0.000030 0.000008 16 H -0.000167 0.006870 0.000032 0.000000 -0.000008 -0.000000 17 H -0.035287 0.005965 -0.100722 0.000225 -0.001065 -0.003291 13 14 15 16 17 1 O -0.023586 0.008953 0.007063 -0.013510 0.031951 2 C -0.040998 -0.063933 -0.018605 -0.042873 -0.014050 3 C -0.065296 0.024968 -0.045526 -0.016193 -0.038970 4 H 0.004136 0.000284 0.000835 0.000261 -0.000458 5 H -0.008468 -0.002458 -0.011904 0.000443 0.002091 6 C -0.004693 0.002332 -0.001225 0.000021 0.315109 7 O 0.000928 0.000653 -0.000245 -0.000167 -0.035287 8 H -0.025939 -0.006864 -0.003407 0.006870 0.005965 9 C -0.000973 -0.000154 -0.000002 0.000032 -0.100722 10 H 0.000009 -0.000005 0.000003 0.000000 0.000225 11 H -0.000160 0.000025 -0.000030 -0.000008 -0.001065 12 H 0.000061 -0.000017 0.000008 -0.000000 -0.003291 13 C 5.981360 0.415380 0.413227 0.420809 0.003525 14 H 0.415380 0.370399 0.008610 0.009021 -0.003152 15 H 0.413227 0.008610 0.364800 0.016660 0.000696 16 H 0.420809 0.009021 0.016660 0.355428 0.000562 17 H 0.003525 -0.003152 0.000696 0.000562 0.611199 Mulliken charges: 1 1 O -0.630439 2 C 0.687689 3 C -0.483504 4 H 0.206482 5 H 0.125248 6 C 0.545166 7 O -0.632011 8 H 0.414851 9 C -0.926583 10 H 0.257767 11 H 0.220148 12 H 0.291189 13 C -1.069320 14 H 0.235958 15 H 0.269042 16 H 0.262644 17 H 0.225671 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.215588 2 C 0.687689 3 C -0.151773 6 C 0.770837 7 O -0.632011 9 C -0.157479 13 C -0.301675 Electronic spatial extent (au): = 1158.0357 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2420 Y= -3.0107 Z= 1.7320 Tot= 4.1342 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7485 YY= -48.6992 ZZ= -44.2042 XY= -0.0846 XZ= -1.9562 YZ= 1.0355 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8022 YY= -5.1486 ZZ= -0.6536 XY= -0.0846 XZ= -1.9562 YZ= 1.0355 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.6813 YYY= -48.2450 ZZZ= 15.5148 XYY= 1.5872 XXY= -23.5215 XXZ= 13.3142 XZZ= -6.6931 YZZ= -12.8909 YYZ= 3.0774 XYZ= -4.0971 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1010.9063 YYYY= -279.2413 ZZZZ= -161.5744 XXXY= 52.1723 XXXZ= -2.7682 YYYX= 52.0670 YYYZ= 1.1857 ZZZX= 10.1757 ZZZY= -3.1016 XXYY= -245.1920 XXZZ= -208.3871 YYZZ= -73.2461 XXYZ= 3.2307 YYXZ= -7.2459 ZZXY= 17.1639 N-N= 2.973979918132D+02 E-N=-1.405264051162D+03 KE= 3.453079896343D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.012 5.854 87.189 6.948 1.909 84.152 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000031743 -0.000065265 0.000012074 2 6 0.000026191 0.000000094 -0.000012684 3 6 0.000103685 -0.000009858 -0.000011278 4 1 0.000078275 -0.000040011 -0.000029620 5 1 0.000132836 0.000028530 -0.000044743 6 6 -0.000060201 -0.000083560 -0.000046596 7 8 -0.000010244 -0.000099625 -0.000036707 8 1 -0.000015236 -0.000058559 0.000013206 9 6 -0.000059959 0.000037404 0.000051218 10 1 -0.000095086 0.000107123 0.000131817 11 1 -0.000237652 0.000100564 0.000023105 12 1 0.000005259 0.000076822 0.000029411 13 6 0.000066811 0.000021404 0.000011461 14 1 0.000030490 -0.000017921 -0.000010694 15 1 0.000098066 0.000070159 -0.000007110 16 1 0.000000402 0.000054611 0.000051594 17 1 -0.000031893 -0.000121911 -0.000124454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237652 RMS 0.000070258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt162 Step number 1 out of a maximum of 40 Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 6.89444 # OF POINTS ALONG THE PATH = 162 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.268882 1.387559 0.079725 2 6 0 1.526434 0.095575 -0.256928 3 6 0 0.832896 -0.595144 -1.162088 4 1 0 0.017571 -0.151610 -1.716261 5 1 0 1.096915 -1.620505 -1.369641 6 6 0 -1.731526 0.701516 0.338736 7 8 0 -1.492682 1.605435 -0.429341 8 1 0 0.425045 1.677243 -0.305288 9 6 0 -2.925345 -0.182513 0.250883 10 1 0 -3.568554 0.103822 -0.576137 11 1 0 -2.574950 -1.209619 0.123048 12 1 0 -3.470877 -0.151418 1.195269 13 6 0 2.683862 -0.443127 0.516820 14 1 0 2.477657 -0.383058 1.586318 15 1 0 2.885948 -1.475928 0.247039 16 1 0 3.572607 0.158418 0.321307 17 1 0 -1.023882 0.483353 1.156538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.359739 0.000000 3 C 2.379767 1.333192 0.000000 4 H 2.675890 2.113628 1.081012 0.000000 5 H 3.343454 2.089868 1.078958 1.855473 0.000000 6 C 3.088720 3.366940 3.241923 2.830226 4.038615 7 O 2.816532 3.380010 3.284476 2.650328 4.242272 8 H 0.971705 1.927970 2.462557 2.345546 3.529787 9 C 4.481736 4.489269 4.036227 3.539966 4.568642 10 H 5.047665 5.104985 4.494959 3.771660 5.036820 11 H 4.639208 4.320795 3.693585 3.350165 3.984914 12 H 5.106681 5.209894 4.927117 4.543817 5.440744 13 C 2.354705 1.492825 2.503580 3.490092 2.731914 14 H 2.620314 2.128725 3.209977 4.124636 3.489329 15 H 3.292788 2.138196 2.641295 3.719671 2.415615 16 H 2.622270 2.127235 3.205360 4.109268 3.486105 17 H 2.689587 2.941491 3.160190 3.121021 3.912234 6 7 8 9 10 6 C 0.000000 7 O 1.209983 0.000000 8 H 2.453082 1.923077 0.000000 9 C 1.488096 2.389976 3.872097 0.000000 10 H 2.137499 2.566249 4.300913 1.086126 0.000000 11 H 2.100077 3.066100 4.185381 1.092733 1.789200 12 H 2.118132 3.104697 4.557837 1.091071 1.792364 13 C 4.564819 4.747142 3.205322 5.621552 6.370747 14 H 4.522166 4.876534 3.469327 5.569204 6.439716 15 H 5.105951 5.396730 4.037771 5.953491 6.695807 16 H 5.331894 5.321136 3.550577 6.507271 7.197539 17 H 1.103247 1.998463 2.379432 2.208879 3.101865 11 12 13 14 15 11 H 0.000000 12 H 1.752750 0.000000 13 C 5.328946 6.198887 0.000000 14 H 5.324772 5.965872 1.090851 0.000000 15 H 5.468793 6.562217 1.086415 1.776158 0.000000 16 H 6.301055 7.104257 1.090848 1.758512 1.774290 17 H 2.517949 2.528283 3.874915 3.632651 4.466849 16 17 16 H 0.000000 17 H 4.683044 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6341476 1.1897378 1.0906933 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 297.2599737388 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.268882 1.387559 0.079725 2 C 2 1.9255 1.100 1.526434 0.095575 -0.256928 3 C 3 1.9255 1.100 0.832896 -0.595144 -1.162088 4 H 4 1.4430 1.100 0.017571 -0.151610 -1.716261 5 H 5 1.4430 1.100 1.096915 -1.620505 -1.369641 6 C 6 1.9255 1.100 -1.731526 0.701516 0.338736 7 O 7 1.7500 1.100 -1.492682 1.605435 -0.429341 8 H 8 1.4430 1.100 0.425045 1.677243 -0.305288 9 C 9 1.9255 1.100 -2.925345 -0.182513 0.250883 10 H 10 1.4430 1.100 -3.568554 0.103822 -0.576137 11 H 11 1.4430 1.100 -2.574950 -1.209619 0.123048 12 H 12 1.4430 1.100 -3.470877 -0.151418 1.195269 13 C 13 1.9255 1.100 2.683862 -0.443127 0.516820 14 H 14 1.4430 1.100 2.477657 -0.383058 1.586318 15 H 15 1.4430 1.100 2.885948 -1.475928 0.247039 16 H 16 1.4430 1.100 3.572607 0.158418 0.321307 17 H 17 1.4430 1.100 -1.023882 0.483353 1.156538 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.62D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000572 -0.002688 -0.000479 Rot= 1.000000 0.000471 0.000231 -0.000241 Ang= 0.07 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5896812. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1395. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1361 1200. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1395. Iteration 1 A^-1*A deviation from orthogonality is 3.61D-15 for 1082 1062. Error on total polarization charges = 0.01189 SCF Done: E(RM062X) = -346.966720457 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11875600D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 8.74D-02 5.63D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 5.13D-03 1.04D-02. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 1.62D-04 2.38D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 1.75D-06 1.69D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 1.19D-08 1.10D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 5.89D-11 8.42D-07. 38 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 2.46D-13 4.85D-08. 2 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 9.63D-16 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 328 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64694 -19.64492 -10.64623 -10.60186 -10.54566 Alpha occ. eigenvalues -- -10.53201 -10.51457 -1.19643 -1.17579 -0.87734 Alpha occ. eigenvalues -- -0.85785 -0.78700 -0.67816 -0.67283 -0.58282 Alpha occ. eigenvalues -- -0.56236 -0.54296 -0.53080 -0.52260 -0.50969 Alpha occ. eigenvalues -- -0.47142 -0.46189 -0.44953 -0.44210 -0.43323 Alpha occ. eigenvalues -- -0.42166 -0.35251 -0.29031 Alpha virt. eigenvalues -- 0.00061 0.01374 0.02979 0.03690 0.03796 Alpha virt. eigenvalues -- 0.05714 0.05823 0.06534 0.07478 0.07966 Alpha virt. eigenvalues -- 0.08725 0.09152 0.10258 0.11253 0.11810 Alpha virt. eigenvalues -- 0.13078 0.13543 0.14395 0.15109 0.15794 Alpha virt. eigenvalues -- 0.15887 0.16559 0.17566 0.18114 0.18384 Alpha virt. eigenvalues -- 0.20408 0.20488 0.21806 0.22050 0.23444 Alpha virt. eigenvalues -- 0.23952 0.24410 0.24567 0.25590 0.25944 Alpha virt. eigenvalues -- 0.26360 0.26948 0.27415 0.27651 0.27902 Alpha virt. eigenvalues -- 0.28406 0.29159 0.30015 0.30252 0.30319 Alpha virt. eigenvalues -- 0.30984 0.31005 0.31806 0.32697 0.32767 Alpha virt. eigenvalues -- 0.33644 0.34089 0.34491 0.34936 0.35528 Alpha virt. eigenvalues -- 0.35781 0.36540 0.37274 0.37886 0.38621 Alpha virt. eigenvalues -- 0.39607 0.40314 0.40662 0.41109 0.41313 Alpha virt. eigenvalues -- 0.42461 0.42956 0.43664 0.43795 0.44217 Alpha virt. eigenvalues -- 0.45097 0.45947 0.46388 0.46750 0.47625 Alpha virt. eigenvalues -- 0.48151 0.48826 0.49466 0.50312 0.51074 Alpha virt. eigenvalues -- 0.51909 0.52963 0.53758 0.54394 0.54883 Alpha virt. eigenvalues -- 0.55226 0.55909 0.57626 0.58754 0.59731 Alpha virt. eigenvalues -- 0.60221 0.61500 0.62599 0.63334 0.64424 Alpha virt. eigenvalues -- 0.64791 0.65560 0.65970 0.67739 0.67896 Alpha virt. eigenvalues -- 0.69297 0.69492 0.70752 0.71175 0.71658 Alpha virt. eigenvalues -- 0.73225 0.73703 0.74886 0.75002 0.75397 Alpha virt. eigenvalues -- 0.75974 0.76078 0.77545 0.78533 0.79274 Alpha virt. eigenvalues -- 0.80286 0.81110 0.81989 0.82434 0.83306 Alpha virt. eigenvalues -- 0.84134 0.86507 0.87288 0.88612 0.88877 Alpha virt. eigenvalues -- 0.91456 0.92839 0.95526 0.97944 0.98474 Alpha virt. eigenvalues -- 0.99602 1.00406 1.01345 1.02520 1.04170 Alpha virt. eigenvalues -- 1.06129 1.06650 1.07743 1.08390 1.09940 Alpha virt. eigenvalues -- 1.10846 1.12477 1.13486 1.14951 1.16169 Alpha virt. eigenvalues -- 1.19482 1.20225 1.21401 1.21774 1.23654 Alpha virt. eigenvalues -- 1.24820 1.25477 1.26593 1.27201 1.28303 Alpha virt. eigenvalues -- 1.30045 1.31325 1.32071 1.33836 1.34074 Alpha virt. eigenvalues -- 1.34773 1.37185 1.38042 1.39430 1.41917 Alpha virt. eigenvalues -- 1.43663 1.45752 1.47216 1.49508 1.51231 Alpha virt. eigenvalues -- 1.53896 1.55436 1.56482 1.57243 1.58826 Alpha virt. eigenvalues -- 1.60934 1.63051 1.64126 1.64550 1.65487 Alpha virt. eigenvalues -- 1.65916 1.66480 1.67301 1.68655 1.69747 Alpha virt. eigenvalues -- 1.72891 1.75746 1.82413 1.83510 1.86313 Alpha virt. eigenvalues -- 1.87303 1.88919 1.89595 1.90637 1.93703 Alpha virt. eigenvalues -- 1.98943 2.00662 2.02549 2.07179 2.07587 Alpha virt. eigenvalues -- 2.11383 2.12514 2.14960 2.17777 2.18474 Alpha virt. eigenvalues -- 2.21014 2.25361 2.26045 2.28203 2.31301 Alpha virt. eigenvalues -- 2.35871 2.41279 2.43981 2.47918 2.50797 Alpha virt. eigenvalues -- 2.54901 2.58040 2.63190 2.66650 2.69915 Alpha virt. eigenvalues -- 2.72693 2.73611 2.77027 2.79029 2.80166 Alpha virt. eigenvalues -- 2.80970 2.82386 2.84309 2.84928 2.86483 Alpha virt. eigenvalues -- 2.88095 2.89102 2.90678 2.91219 2.93944 Alpha virt. eigenvalues -- 2.95859 2.96178 2.97160 2.98875 3.00833 Alpha virt. eigenvalues -- 3.01778 3.03142 3.04504 3.05971 3.06454 Alpha virt. eigenvalues -- 3.06943 3.08639 3.09766 3.11648 3.13159 Alpha virt. eigenvalues -- 3.14596 3.16665 3.19758 3.22170 3.23201 Alpha virt. eigenvalues -- 3.24823 3.25240 3.26035 3.27601 3.28498 Alpha virt. eigenvalues -- 3.30665 3.32894 3.34423 3.35159 3.36505 Alpha virt. eigenvalues -- 3.37536 3.40113 3.41289 3.43398 3.46959 Alpha virt. eigenvalues -- 3.47692 3.48059 3.48769 3.50473 3.51504 Alpha virt. eigenvalues -- 3.52437 3.53101 3.54629 3.54781 3.55666 Alpha virt. eigenvalues -- 3.57327 3.61267 3.62156 3.62838 3.66283 Alpha virt. eigenvalues -- 3.67727 3.68649 3.70084 3.72472 3.73798 Alpha virt. eigenvalues -- 3.74699 3.76904 3.79227 3.85531 3.88260 Alpha virt. eigenvalues -- 3.89115 3.90481 3.91367 3.92427 3.95035 Alpha virt. eigenvalues -- 3.96162 3.98175 3.98529 4.00095 4.01676 Alpha virt. eigenvalues -- 4.03372 4.06975 4.08163 4.09439 4.09626 Alpha virt. eigenvalues -- 4.10981 4.12670 4.13220 4.14206 4.15929 Alpha virt. eigenvalues -- 4.16392 4.18800 4.19086 4.20717 4.20877 Alpha virt. eigenvalues -- 4.25756 4.26681 4.27483 4.30404 4.34061 Alpha virt. eigenvalues -- 4.35722 4.37711 4.38717 4.41551 4.43983 Alpha virt. eigenvalues -- 4.47156 4.51967 4.53861 4.59344 4.61822 Alpha virt. eigenvalues -- 4.63794 4.66464 4.67055 4.68418 4.70315 Alpha virt. eigenvalues -- 4.71559 4.75444 4.76460 4.81750 4.84099 Alpha virt. eigenvalues -- 4.89569 4.91361 4.96059 4.98309 5.00401 Alpha virt. eigenvalues -- 5.04327 5.08523 5.09702 5.09982 5.13047 Alpha virt. eigenvalues -- 5.16405 5.19716 5.21270 5.23569 5.24131 Alpha virt. eigenvalues -- 5.28030 5.30236 5.31822 5.34682 5.36925 Alpha virt. eigenvalues -- 5.38752 5.40027 5.40592 5.44717 5.46074 Alpha virt. eigenvalues -- 5.50541 5.52232 5.57804 5.58450 5.61407 Alpha virt. eigenvalues -- 5.63914 5.67177 5.68895 5.70804 5.72561 Alpha virt. eigenvalues -- 5.85231 5.92721 6.13549 6.21152 6.26091 Alpha virt. eigenvalues -- 6.40295 6.43720 6.58676 6.67647 6.73482 Alpha virt. eigenvalues -- 6.78466 6.83760 6.86027 6.87172 6.94003 Alpha virt. eigenvalues -- 7.10621 7.22335 7.24823 7.49575 7.64793 Alpha virt. eigenvalues -- 23.19496 23.63487 23.72595 23.80627 23.90766 Alpha virt. eigenvalues -- 44.40608 44.58154 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.713297 -0.092602 -0.039187 -0.009495 -0.005603 -0.030658 2 C -0.092602 5.887752 -0.263716 -0.107726 -0.040533 0.045060 3 C -0.039187 -0.263716 6.077969 0.450306 0.458085 0.031097 4 H -0.009495 -0.107726 0.450306 0.493489 -0.033458 -0.001297 5 H -0.005603 -0.040533 0.458085 -0.033458 0.517217 -0.004745 6 C -0.030658 0.045060 0.031097 -0.001297 -0.004745 5.166461 7 O 0.003846 -0.001661 0.024194 0.013643 -0.000653 0.085330 8 H 0.081937 0.053183 -0.093936 -0.006280 0.004171 -0.004677 9 C -0.002670 0.012591 -0.021761 -0.005973 -0.000409 -0.051850 10 H 0.000049 -0.000346 0.000265 0.000586 0.000017 -0.045825 11 H -0.000187 0.002426 -0.001832 -0.001840 -0.000041 -0.025694 12 H 0.000282 -0.000955 0.001160 0.000046 0.000038 -0.024545 13 C -0.024153 -0.040988 -0.064378 0.004016 -0.008345 -0.004459 14 H 0.008882 -0.063758 0.024721 0.000334 -0.002489 0.002430 15 H 0.007078 -0.018536 -0.045543 0.000850 -0.011914 -0.001220 16 H -0.013381 -0.043061 -0.015983 0.000221 0.000470 -0.000024 17 H 0.032828 -0.014367 -0.040083 -0.000865 0.002252 0.313976 7 8 9 10 11 12 1 O 0.003846 0.081937 -0.002670 0.000049 -0.000187 0.000282 2 C -0.001661 0.053183 0.012591 -0.000346 0.002426 -0.000955 3 C 0.024194 -0.093936 -0.021761 0.000265 -0.001832 0.001160 4 H 0.013643 -0.006280 -0.005973 0.000586 -0.001840 0.000046 5 H -0.000653 0.004171 -0.000409 0.000017 -0.000041 0.000038 6 C 0.085330 -0.004677 -0.051850 -0.045825 -0.025694 -0.024545 7 O 8.675271 -0.076026 -0.043082 -0.006612 0.002634 -0.009955 8 H -0.076026 0.638068 0.010421 0.000286 0.000137 -0.000058 9 C -0.043082 0.010421 5.959121 0.409072 0.383854 0.379977 10 H -0.006612 0.000286 0.409072 0.355606 0.005481 0.023356 11 H 0.002634 0.000137 0.383854 0.005481 0.406734 0.009312 12 H -0.009955 -0.000058 0.379977 0.023356 0.009312 0.335546 13 C 0.000901 -0.025855 -0.000934 0.000008 -0.000150 0.000061 14 H 0.000657 -0.006879 -0.000147 -0.000005 0.000025 -0.000017 15 H -0.000244 -0.003424 -0.000001 0.000003 -0.000029 0.000008 16 H -0.000168 0.006857 0.000030 0.000000 -0.000007 -0.000000 17 H -0.035797 0.006625 -0.100863 0.000247 -0.001090 -0.003637 13 14 15 16 17 1 O -0.024153 0.008882 0.007078 -0.013381 0.032828 2 C -0.040988 -0.063758 -0.018536 -0.043061 -0.014367 3 C -0.064378 0.024721 -0.045543 -0.015983 -0.040083 4 H 0.004016 0.000334 0.000850 0.000221 -0.000865 5 H -0.008345 -0.002489 -0.011914 0.000470 0.002252 6 C -0.004459 0.002430 -0.001220 -0.000024 0.313976 7 O 0.000901 0.000657 -0.000244 -0.000168 -0.035797 8 H -0.025855 -0.006879 -0.003424 0.006857 0.006625 9 C -0.000934 -0.000147 -0.000001 0.000030 -0.100863 10 H 0.000008 -0.000005 0.000003 0.000000 0.000247 11 H -0.000150 0.000025 -0.000029 -0.000007 -0.001090 12 H 0.000061 -0.000017 0.000008 -0.000000 -0.003637 13 C 5.980508 0.415501 0.413011 0.420917 0.003321 14 H 0.415501 0.370352 0.008609 0.009016 -0.003246 15 H 0.413011 0.008609 0.364975 0.016637 0.000694 16 H 0.420917 0.009016 0.016637 0.355411 0.000586 17 H 0.003321 -0.003246 0.000694 0.000586 0.616846 Mulliken charges: 1 1 O -0.630265 2 C 0.687235 3 C -0.481377 4 H 0.203443 5 H 0.125941 6 C 0.550638 7 O -0.632279 8 H 0.415450 9 C -0.927375 10 H 0.257810 11 H 0.220270 12 H 0.289382 13 C -1.068984 14 H 0.236016 15 H 0.269045 16 H 0.262479 17 H 0.222571 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.214815 2 C 0.687235 3 C -0.151993 6 C 0.773209 7 O -0.632279 9 C -0.159913 13 C -0.301444 APT charges: 1 1 O -0.724632 2 C 0.787190 3 C -0.873738 4 H 0.293423 5 H 0.431416 6 C 0.635060 7 O -0.541637 8 H 0.622886 9 C -1.904670 10 H 0.633188 11 H 0.200540 12 H 0.712927 13 C -2.050268 14 H 0.321051 15 H 0.509775 16 H 0.698108 17 H 0.249385 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.101747 2 C 0.787190 3 C -0.148900 6 C 0.884445 7 O -0.541637 9 C -0.358016 13 C -0.521335 Electronic spatial extent (au): = 1161.0805 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2613 Y= -3.0006 Z= 1.7361 Tot= 4.1390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.6596 YY= -48.6761 ZZ= -44.2237 XY= -0.1013 XZ= -1.9718 YZ= 1.0389 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8601 YY= -5.1563 ZZ= -0.7039 XY= -0.1013 XZ= -1.9718 YZ= 1.0389 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.9541 YYY= -47.9519 ZZZ= 15.5943 XYY= 1.5031 XXY= -23.3952 XXZ= 13.3963 XZZ= -6.7084 YZZ= -12.8867 YYZ= 3.0970 XYZ= -4.0872 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1015.6099 YYYY= -277.3598 ZZZZ= -162.1051 XXXY= 52.2267 XXXZ= -2.4438 YYYX= 52.1009 YYYZ= 1.2121 ZZZX= 10.3470 ZZZY= -3.0810 XXYY= -245.5004 XXZZ= -209.5136 YYZZ= -73.0623 XXYZ= 3.2854 YYXZ= -7.1871 ZZXY= 17.1759 N-N= 2.972599737388D+02 E-N=-1.404989751982D+03 KE= 3.453079896069D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.980 5.819 87.121 6.894 1.936 84.225 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000031041 -0.000065927 0.000011799 2 6 0.000025983 0.000000773 -0.000011915 3 6 0.000102318 -0.000009718 -0.000010156 4 1 0.000076830 -0.000040176 -0.000028083 5 1 0.000130448 0.000028906 -0.000042789 6 6 -0.000058893 -0.000086484 -0.000041989 7 8 -0.000009588 -0.000095652 -0.000034651 8 1 -0.000015649 -0.000057856 0.000013427 9 6 -0.000054993 0.000034437 0.000048670 10 1 -0.000090658 0.000106610 0.000127724 11 1 -0.000238558 0.000102989 0.000023610 12 1 0.000003783 0.000074987 0.000027736 13 6 0.000066587 0.000021623 0.000010712 14 1 0.000032097 -0.000016802 -0.000010757 15 1 0.000097188 0.000070444 -0.000007251 16 1 0.000000410 0.000054259 0.000049456 17 1 -0.000036265 -0.000122413 -0.000125541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238558 RMS 0.000069615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt163 Step number 1 out of a maximum of 40 Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 6.99436 # OF POINTS ALONG THE PATH = 163 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.265943 1.384340 0.082949 2 6 0 1.530950 0.094740 -0.256820 3 6 0 0.842706 -0.596902 -1.165267 4 1 0 0.026044 -0.155934 -1.719519 5 1 0 1.112351 -1.620270 -1.375299 6 6 0 -1.734193 0.695053 0.334227 7 8 0 -1.492358 1.597158 -0.435061 8 1 0 0.421873 1.671003 -0.304111 9 6 0 -2.937220 -0.177023 0.255103 10 1 0 -3.584247 0.116550 -0.566313 11 1 0 -2.598200 -1.207393 0.123573 12 1 0 -3.474584 -0.141485 1.203967 13 6 0 2.689549 -0.440224 0.517768 14 1 0 2.480662 -0.384633 1.586979 15 1 0 2.897714 -1.471076 0.245256 16 1 0 3.575498 0.166632 0.326161 17 1 0 -1.022488 0.469463 1.146407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.359683 0.000000 3 C 2.379599 1.333163 0.000000 4 H 2.675572 2.113544 1.081011 0.000000 5 H 3.343315 2.089852 1.078937 1.855486 0.000000 6 C 3.088539 3.372072 3.249313 2.835576 4.047964 7 O 2.814578 3.380742 3.286278 2.651171 4.245044 8 H 0.971826 1.927924 2.462130 2.344731 3.529402 9 C 4.487101 4.505604 4.059753 3.560971 4.597847 10 H 5.055015 5.124598 4.523900 3.799781 5.072380 11 H 4.652991 4.346277 3.724734 3.374791 4.023092 12 H 5.104646 5.219680 4.945671 4.560852 5.466204 13 C 2.354730 1.492825 2.503594 3.490062 2.731989 14 H 2.620479 2.128695 3.209799 4.124364 3.489149 15 H 3.292783 2.138202 2.641366 3.719736 2.415777 16 H 2.622214 2.127255 3.205541 4.109438 3.486413 17 H 2.684187 2.937602 3.155934 3.115136 3.909414 6 7 8 9 10 6 C 0.000000 7 O 1.209993 0.000000 8 H 2.451240 1.920126 0.000000 9 C 1.487969 2.389910 3.874459 0.000000 10 H 2.137367 2.566209 4.305122 1.086072 0.000000 11 H 2.100044 3.066018 4.193915 1.092656 1.789149 12 H 2.117830 3.104595 4.554315 1.091038 1.792344 13 C 4.570781 4.748384 3.205482 5.639043 6.391068 14 H 4.527705 4.878630 3.469938 5.583049 6.455305 15 H 5.114157 5.399040 4.037853 5.976716 6.722725 16 H 5.335927 5.320623 3.550454 6.522166 7.215329 17 H 1.103200 1.998378 2.373580 2.208748 3.101703 11 12 13 14 15 11 H 0.000000 12 H 1.752557 0.000000 13 C 5.357633 6.209400 0.000000 14 H 5.349142 5.972501 1.090841 0.000000 15 H 5.503582 6.579751 1.086394 1.776094 0.000000 16 H 6.327996 7.111198 1.090822 1.758472 1.774268 17 H 2.518114 2.527715 3.873233 3.632581 4.466067 16 17 16 H 0.000000 17 H 4.680384 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6517278 1.1839041 1.0875854 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 297.1282100632 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.265943 1.384340 0.082949 2 C 2 1.9255 1.100 1.530950 0.094740 -0.256820 3 C 3 1.9255 1.100 0.842706 -0.596902 -1.165267 4 H 4 1.4430 1.100 0.026044 -0.155934 -1.719519 5 H 5 1.4430 1.100 1.112351 -1.620270 -1.375299 6 C 6 1.9255 1.100 -1.734193 0.695053 0.334227 7 O 7 1.7500 1.100 -1.492358 1.597158 -0.435061 8 H 8 1.4430 1.100 0.421873 1.671003 -0.304111 9 C 9 1.9255 1.100 -2.937220 -0.177023 0.255103 10 H 10 1.4430 1.100 -3.584247 0.116550 -0.566313 11 H 11 1.4430 1.100 -2.598200 -1.207393 0.123573 12 H 12 1.4430 1.100 -3.474584 -0.141485 1.203967 13 C 13 1.9255 1.100 2.689549 -0.440224 0.517768 14 H 14 1.4430 1.100 2.480662 -0.384633 1.586979 15 H 15 1.4430 1.100 2.897714 -1.471076 0.245256 16 H 16 1.4430 1.100 3.575498 0.166632 0.326161 17 H 17 1.4430 1.100 -1.022488 0.469463 1.146407 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.62D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000558 -0.002712 -0.000434 Rot= 1.000000 0.000447 0.000228 -0.000248 Ang= 0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5896812. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1401. Iteration 1 A*A^-1 deviation from orthogonality is 4.77D-15 for 1401 1157. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1391. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1081 1060. Error on total polarization charges = 0.01190 SCF Done: E(RM062X) = -346.966766439 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11968209D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64710 -19.64477 -10.64627 -10.60176 -10.54569 Alpha occ. eigenvalues -- -10.53196 -10.51448 -1.19655 -1.17568 -0.87725 Alpha occ. eigenvalues -- -0.85796 -0.78694 -0.67825 -0.67276 -0.58294 Alpha occ. eigenvalues -- -0.56229 -0.54280 -0.53091 -0.52263 -0.50969 Alpha occ. eigenvalues -- -0.47150 -0.46182 -0.44952 -0.44200 -0.43322 Alpha occ. eigenvalues -- -0.42169 -0.35263 -0.29021 Alpha virt. eigenvalues -- 0.00059 0.01370 0.02976 0.03699 0.03800 Alpha virt. eigenvalues -- 0.05700 0.05819 0.06556 0.07473 0.07971 Alpha virt. eigenvalues -- 0.08742 0.09146 0.10252 0.11253 0.11819 Alpha virt. eigenvalues -- 0.13054 0.13568 0.14381 0.15122 0.15776 Alpha virt. eigenvalues -- 0.15911 0.16573 0.17560 0.18091 0.18386 Alpha virt. eigenvalues -- 0.20397 0.20499 0.21789 0.22099 0.23448 Alpha virt. eigenvalues -- 0.23908 0.24388 0.24601 0.25592 0.25938 Alpha virt. eigenvalues -- 0.26343 0.26948 0.27392 0.27641 0.27900 Alpha virt. eigenvalues -- 0.28350 0.29145 0.30002 0.30219 0.30336 Alpha virt. eigenvalues -- 0.30984 0.30994 0.31802 0.32702 0.32774 Alpha virt. eigenvalues -- 0.33649 0.34066 0.34498 0.34916 0.35506 Alpha virt. eigenvalues -- 0.35744 0.36552 0.37309 0.37889 0.38633 Alpha virt. eigenvalues -- 0.39578 0.40291 0.40630 0.41142 0.41313 Alpha virt. eigenvalues -- 0.42427 0.42958 0.43616 0.43784 0.44201 Alpha virt. eigenvalues -- 0.45066 0.45956 0.46348 0.46749 0.47640 Alpha virt. eigenvalues -- 0.48118 0.48819 0.49426 0.50316 0.51083 Alpha virt. eigenvalues -- 0.51898 0.52946 0.53857 0.54408 0.54882 Alpha virt. eigenvalues -- 0.55213 0.55898 0.57579 0.58743 0.59723 Alpha virt. eigenvalues -- 0.60281 0.61415 0.62534 0.63291 0.64401 Alpha virt. eigenvalues -- 0.64941 0.65535 0.65995 0.67706 0.67858 Alpha virt. eigenvalues -- 0.69285 0.69533 0.70767 0.71117 0.71655 Alpha virt. eigenvalues -- 0.73224 0.73703 0.74840 0.75006 0.75367 Alpha virt. eigenvalues -- 0.75987 0.76083 0.77520 0.78549 0.79273 Alpha virt. eigenvalues -- 0.80279 0.81131 0.81823 0.82448 0.83304 Alpha virt. eigenvalues -- 0.84180 0.86386 0.87248 0.88558 0.88908 Alpha virt. eigenvalues -- 0.91422 0.93035 0.95560 0.97917 0.98481 Alpha virt. eigenvalues -- 0.99534 1.00396 1.01316 1.02554 1.04118 Alpha virt. eigenvalues -- 1.06046 1.06709 1.07688 1.08395 1.09940 Alpha virt. eigenvalues -- 1.10816 1.12501 1.13552 1.14806 1.16133 Alpha virt. eigenvalues -- 1.19410 1.20259 1.21440 1.21788 1.23619 Alpha virt. eigenvalues -- 1.24835 1.25427 1.26596 1.27203 1.28175 Alpha virt. eigenvalues -- 1.29997 1.31398 1.32119 1.33770 1.34088 Alpha virt. eigenvalues -- 1.34749 1.37130 1.38045 1.39378 1.41885 Alpha virt. eigenvalues -- 1.43747 1.45745 1.47244 1.49436 1.51253 Alpha virt. eigenvalues -- 1.53836 1.55448 1.56388 1.57210 1.58752 Alpha virt. eigenvalues -- 1.60886 1.63119 1.64058 1.64544 1.65498 Alpha virt. eigenvalues -- 1.65912 1.66525 1.67437 1.68639 1.69732 Alpha virt. eigenvalues -- 1.72958 1.75707 1.82286 1.83520 1.86248 Alpha virt. eigenvalues -- 1.87302 1.88847 1.89639 1.90646 1.93586 Alpha virt. eigenvalues -- 1.98749 2.00671 2.02472 2.07123 2.07571 Alpha virt. eigenvalues -- 2.11475 2.12458 2.14982 2.17717 2.18537 Alpha virt. eigenvalues -- 2.20941 2.25300 2.26147 2.28255 2.31311 Alpha virt. eigenvalues -- 2.35849 2.41310 2.44001 2.47917 2.50840 Alpha virt. eigenvalues -- 2.54869 2.58057 2.63244 2.66675 2.69878 Alpha virt. eigenvalues -- 2.72668 2.73566 2.76929 2.79003 2.80181 Alpha virt. eigenvalues -- 2.80981 2.82407 2.84313 2.84955 2.86507 Alpha virt. eigenvalues -- 2.88076 2.89119 2.90677 2.91175 2.93945 Alpha virt. eigenvalues -- 2.95874 2.96243 2.97101 2.98869 3.00772 Alpha virt. eigenvalues -- 3.01779 3.03220 3.04499 3.05945 3.06433 Alpha virt. eigenvalues -- 3.06974 3.08512 3.09778 3.11656 3.13179 Alpha virt. eigenvalues -- 3.14570 3.16580 3.19630 3.22222 3.23236 Alpha virt. eigenvalues -- 3.24759 3.25239 3.26055 3.27533 3.28497 Alpha virt. eigenvalues -- 3.30664 3.32923 3.34326 3.35102 3.36572 Alpha virt. eigenvalues -- 3.37538 3.40181 3.41208 3.43385 3.46936 Alpha virt. eigenvalues -- 3.47647 3.48027 3.48802 3.50501 3.51506 Alpha virt. eigenvalues -- 3.52390 3.53060 3.54596 3.54748 3.55687 Alpha virt. eigenvalues -- 3.57301 3.61189 3.62152 3.62979 3.66331 Alpha virt. eigenvalues -- 3.67748 3.68721 3.70060 3.72470 3.73814 Alpha virt. eigenvalues -- 3.74584 3.76919 3.79228 3.85575 3.88245 Alpha virt. eigenvalues -- 3.89050 3.90472 3.91361 3.92425 3.95051 Alpha virt. eigenvalues -- 3.96135 3.98157 3.98507 4.00019 4.01623 Alpha virt. eigenvalues -- 4.03379 4.06937 4.08156 4.09368 4.09642 Alpha virt. eigenvalues -- 4.10959 4.12642 4.13233 4.14169 4.15857 Alpha virt. eigenvalues -- 4.16428 4.18832 4.19061 4.20703 4.20893 Alpha virt. eigenvalues -- 4.25768 4.26648 4.27426 4.30314 4.34079 Alpha virt. eigenvalues -- 4.35752 4.37715 4.38706 4.41701 4.43988 Alpha virt. eigenvalues -- 4.47173 4.51972 4.53883 4.59383 4.61788 Alpha virt. eigenvalues -- 4.63825 4.66499 4.67021 4.68384 4.70274 Alpha virt. eigenvalues -- 4.71570 4.75459 4.76500 4.81770 4.84088 Alpha virt. eigenvalues -- 4.89572 4.91398 4.96107 4.98288 5.00415 Alpha virt. eigenvalues -- 5.04359 5.08440 5.09703 5.09998 5.13043 Alpha virt. eigenvalues -- 5.16416 5.19725 5.21329 5.23577 5.24155 Alpha virt. eigenvalues -- 5.28042 5.30287 5.31808 5.34685 5.36909 Alpha virt. eigenvalues -- 5.38788 5.40072 5.40632 5.44785 5.46125 Alpha virt. eigenvalues -- 5.50565 5.52206 5.57789 5.58438 5.61401 Alpha virt. eigenvalues -- 5.63918 5.67202 5.68898 5.70742 5.72584 Alpha virt. eigenvalues -- 5.85279 5.92749 6.13541 6.21115 6.26111 Alpha virt. eigenvalues -- 6.40294 6.43751 6.58461 6.67652 6.73542 Alpha virt. eigenvalues -- 6.78677 6.83786 6.86049 6.87159 6.94023 Alpha virt. eigenvalues -- 7.10687 7.22354 7.24855 7.49653 7.64818 Alpha virt. eigenvalues -- 23.19516 23.63461 23.72605 23.80612 23.90762 Alpha virt. eigenvalues -- 44.40524 44.58199 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.712921 -0.091380 -0.039849 -0.009228 -0.005615 -0.031387 2 C -0.091380 5.890086 -0.262982 -0.111328 -0.040445 0.046496 3 C -0.039849 -0.262982 6.071901 0.454720 0.456902 0.030128 4 H -0.009228 -0.111328 0.454720 0.496497 -0.034485 -0.001018 5 H -0.005615 -0.040445 0.456902 -0.034485 0.518546 -0.004917 6 C -0.031387 0.046496 0.030128 -0.001018 -0.004917 5.159750 7 O 0.003713 -0.002939 0.025671 0.013629 -0.000657 0.086934 8 H 0.081862 0.052629 -0.093771 -0.006460 0.004255 -0.005465 9 C -0.002687 0.012741 -0.021397 -0.005782 -0.000451 -0.050268 10 H 0.000052 -0.000312 0.000211 0.000537 0.000018 -0.046444 11 H -0.000176 0.002272 -0.001513 -0.001698 -0.000054 -0.025233 12 H 0.000284 -0.000940 0.001108 0.000041 0.000037 -0.024656 13 C -0.024748 -0.040747 -0.063660 0.003904 -0.008232 -0.004187 14 H 0.008820 -0.063602 0.024504 0.000386 -0.002517 0.002528 15 H 0.007089 -0.018442 -0.045565 0.000865 -0.011917 -0.001214 16 H -0.013248 -0.043277 -0.015780 0.000180 0.000492 -0.000068 17 H 0.033686 -0.014619 -0.041281 -0.001306 0.002418 0.312743 7 8 9 10 11 12 1 O 0.003713 0.081862 -0.002687 0.000052 -0.000176 0.000284 2 C -0.002939 0.052629 0.012741 -0.000312 0.002272 -0.000940 3 C 0.025671 -0.093771 -0.021397 0.000211 -0.001513 0.001108 4 H 0.013629 -0.006460 -0.005782 0.000537 -0.001698 0.000041 5 H -0.000657 0.004255 -0.000451 0.000018 -0.000054 0.000037 6 C 0.086934 -0.005465 -0.050268 -0.046444 -0.025233 -0.024656 7 O 8.676579 -0.077391 -0.044113 -0.006059 0.002546 -0.010076 8 H -0.077391 0.639424 0.010345 0.000288 0.000120 -0.000035 9 C -0.044113 0.010345 5.957615 0.409169 0.384223 0.381147 10 H -0.006059 0.000288 0.409169 0.355856 0.005509 0.023050 11 H 0.002546 0.000120 0.384223 0.005509 0.405434 0.009346 12 H -0.010076 -0.000035 0.381147 0.023050 0.009346 0.336925 13 C 0.000864 -0.025750 -0.000894 0.000008 -0.000140 0.000061 14 H 0.000662 -0.006905 -0.000140 -0.000005 0.000025 -0.000018 15 H -0.000243 -0.003440 -0.000000 0.000003 -0.000027 0.000008 16 H -0.000167 0.006847 0.000028 0.000000 -0.000007 -0.000000 17 H -0.036335 0.007377 -0.101102 0.000256 -0.001118 -0.003972 13 14 15 16 17 1 O -0.024748 0.008820 0.007089 -0.013248 0.033686 2 C -0.040747 -0.063602 -0.018442 -0.043277 -0.014619 3 C -0.063660 0.024504 -0.045565 -0.015780 -0.041281 4 H 0.003904 0.000386 0.000865 0.000180 -0.001306 5 H -0.008232 -0.002517 -0.011917 0.000492 0.002418 6 C -0.004187 0.002528 -0.001214 -0.000068 0.312743 7 O 0.000864 0.000662 -0.000243 -0.000167 -0.036335 8 H -0.025750 -0.006905 -0.003440 0.006847 0.007377 9 C -0.000894 -0.000140 -0.000000 0.000028 -0.101102 10 H 0.000008 -0.000005 0.000003 0.000000 0.000256 11 H -0.000140 0.000025 -0.000027 -0.000007 -0.001118 12 H 0.000061 -0.000018 0.000008 -0.000000 -0.003972 13 C 5.979731 0.415599 0.412776 0.421053 0.003106 14 H 0.415599 0.370320 0.008603 0.009007 -0.003343 15 H 0.412776 0.008603 0.365146 0.016615 0.000692 16 H 0.421053 0.009007 0.016615 0.355388 0.000609 17 H 0.003106 -0.003343 0.000692 0.000609 0.622744 Mulliken charges: 1 1 O -0.630108 2 C 0.686788 3 C -0.479347 4 H 0.200544 5 H 0.126623 6 C 0.556277 7 O -0.632618 8 H 0.416069 9 C -0.928433 10 H 0.257863 11 H 0.220491 12 H 0.287690 13 C -1.068743 14 H 0.236077 15 H 0.269053 16 H 0.262328 17 H 0.219444 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.214038 2 C 0.686788 3 C -0.152180 6 C 0.775722 7 O -0.632618 9 C -0.162388 13 C -0.301286 Electronic spatial extent (au): = 1164.0959 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2804 Y= -2.9909 Z= 1.7396 Tot= 4.1439 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.5698 YY= -48.6537 ZZ= -44.2422 XY= -0.1160 XZ= -1.9867 YZ= 1.0406 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9188 YY= -5.1651 ZZ= -0.7537 XY= -0.1160 XZ= -1.9867 YZ= 1.0406 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.2244 YYY= -47.6597 ZZZ= 15.6686 XYY= 1.4211 XXY= -23.2711 XXZ= 13.4765 XZZ= -6.7238 YZZ= -12.8809 YYZ= 3.1135 XYZ= -4.0749 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1020.2947 YYYY= -275.4790 ZZZZ= -162.6079 XXXY= 52.2832 XXXZ= -2.1260 YYYX= 52.1443 YYYZ= 1.2230 ZZZX= 10.5195 ZZZY= -3.0696 XXYY= -245.8013 XXZZ= -210.6296 YYZZ= -72.8712 XXYZ= 3.3344 YYXZ= -7.1240 ZZXY= 17.1852 N-N= 2.971282100632D+02 E-N=-1.404728502470D+03 KE= 3.453087015049D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.945 5.782 87.053 6.837 1.962 84.289 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000028292 -0.000044804 0.000020044 2 6 0.000032900 -0.000003651 -0.000004885 3 6 0.000091930 -0.000012039 -0.000018696 4 1 0.000074917 -0.000038925 -0.000026868 5 1 0.000130996 0.000015123 -0.000045342 6 6 -0.000039184 -0.000069332 -0.000039640 7 8 -0.000005034 -0.000084707 -0.000037672 8 1 -0.000020602 -0.000056231 0.000012885 9 6 -0.000077475 0.000039834 0.000041949 10 1 -0.000111525 0.000108578 0.000104174 11 1 -0.000219965 0.000062071 0.000013800 12 1 -0.000015076 0.000078952 0.000046753 13 6 0.000057710 0.000024264 0.000008488 14 1 0.000030031 -0.000014605 -0.000001477 15 1 0.000098812 0.000056148 -0.000011487 16 1 0.000013482 0.000062220 0.000044189 17 1 -0.000013626 -0.000122895 -0.000106216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219965 RMS 0.000065243 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt164 Step number 1 out of a maximum of 40 Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 7.09427 # OF POINTS ALONG THE PATH = 164 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.263046 1.381147 0.086217 2 6 0 1.535500 0.093931 -0.256672 3 6 0 0.852501 -0.598657 -1.168355 4 1 0 0.034472 -0.160274 -1.722651 5 1 0 1.127774 -1.620031 -1.380870 6 6 0 -1.736889 0.688497 0.329830 7 8 0 -1.492025 1.588970 -0.440438 8 1 0 0.418689 1.664757 -0.302793 9 6 0 -2.949166 -0.171539 0.259167 10 1 0 -3.599839 0.129404 -0.556730 11 1 0 -2.621607 -1.205197 0.123956 12 1 0 -3.478536 -0.131568 1.212401 13 6 0 2.695337 -0.437265 0.518672 14 1 0 2.483886 -0.386088 1.587617 15 1 0 2.909528 -1.466190 0.243467 16 1 0 3.578486 0.174865 0.330833 17 1 0 -1.021158 0.455238 1.136348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.359680 0.000000 3 C 2.379521 1.333165 0.000000 4 H 2.675327 2.113480 1.081016 0.000000 5 H 3.343309 2.089911 1.078955 1.855536 0.000000 6 C 3.088482 3.377280 3.256725 2.840916 4.057349 7 O 2.812645 3.381541 3.288218 2.652192 4.247993 8 H 0.971958 1.927923 2.461795 2.344005 3.529148 9 C 4.492602 4.522034 4.083249 3.581874 4.627017 10 H 5.062399 5.144220 4.552745 3.827728 5.107842 11 H 4.667025 4.371973 3.755980 3.399496 4.061335 12 H 5.102861 5.229682 4.964278 4.577836 5.491691 13 C 2.354804 1.492833 2.503628 3.490051 2.732115 14 H 2.620644 2.128675 3.209670 4.124136 3.489065 15 H 3.292865 2.138240 2.641442 3.719810 2.415944 16 H 2.622254 2.127323 3.205759 4.109641 3.486771 17 H 2.679117 2.933862 3.151658 3.109193 3.906538 6 7 8 9 10 6 C 0.000000 7 O 1.210009 0.000000 8 H 2.449451 1.917164 0.000000 9 C 1.488042 2.390000 3.876883 0.000000 10 H 2.137558 2.566464 4.309334 1.086108 0.000000 11 H 2.100282 3.066246 4.202636 1.092715 1.789254 12 H 2.117728 3.104570 4.550929 1.091094 1.792386 13 C 4.576858 4.749687 3.205687 5.656710 6.411462 14 H 4.533398 4.880751 3.470541 5.597219 6.471141 15 H 5.122433 5.401426 4.038009 6.000055 6.749674 16 H 5.340133 5.320210 3.550434 6.537229 7.233131 17 H 1.103246 1.998328 2.367957 2.208961 3.101979 11 12 13 14 15 11 H 0.000000 12 H 1.752632 0.000000 13 C 5.386596 6.220243 0.000000 14 H 5.373946 5.979635 1.090859 0.000000 15 H 5.538579 6.597531 1.086417 1.776100 0.000000 16 H 6.355196 7.118470 1.090843 1.758500 1.774316 17 H 2.518615 2.527614 3.871747 3.632741 4.465358 16 17 16 H 0.000000 17 H 4.678054 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6693372 1.1780677 1.0844079 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 296.9874508935 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.263046 1.381147 0.086217 2 C 2 1.9255 1.100 1.535500 0.093931 -0.256672 3 C 3 1.9255 1.100 0.852501 -0.598657 -1.168355 4 H 4 1.4430 1.100 0.034472 -0.160274 -1.722651 5 H 5 1.4430 1.100 1.127774 -1.620031 -1.380870 6 C 6 1.9255 1.100 -1.736889 0.688497 0.329830 7 O 7 1.7500 1.100 -1.492025 1.588970 -0.440438 8 H 8 1.4430 1.100 0.418689 1.664757 -0.302793 9 C 9 1.9255 1.100 -2.949166 -0.171539 0.259167 10 H 10 1.4430 1.100 -3.599839 0.129404 -0.556730 11 H 11 1.4430 1.100 -2.621607 -1.205197 0.123956 12 H 12 1.4430 1.100 -3.478536 -0.131568 1.212401 13 C 13 1.9255 1.100 2.695337 -0.437265 0.518672 14 H 14 1.4430 1.100 2.483886 -0.386088 1.587617 15 H 15 1.4430 1.100 2.909528 -1.466190 0.243467 16 H 16 1.4430 1.100 3.578486 0.174865 0.330833 17 H 17 1.4430 1.100 -1.021158 0.455238 1.136348 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.63D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000575 -0.002697 -0.000384 Rot= 1.000000 0.000411 0.000228 -0.000250 Ang= 0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5896812. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1395. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1402 1159. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1395. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1372 1239. Error on total polarization charges = 0.01191 SCF Done: E(RM062X) = -346.966811810 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.12054782D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64727 -19.64463 -10.64634 -10.60167 -10.54577 Alpha occ. eigenvalues -- -10.53193 -10.51440 -1.19667 -1.17556 -0.87716 Alpha occ. eigenvalues -- -0.85800 -0.78687 -0.67833 -0.67267 -0.58304 Alpha occ. eigenvalues -- -0.56222 -0.54264 -0.53100 -0.52265 -0.50967 Alpha occ. eigenvalues -- -0.47155 -0.46173 -0.44952 -0.44190 -0.43321 Alpha occ. eigenvalues -- -0.42172 -0.35275 -0.29012 Alpha virt. eigenvalues -- 0.00056 0.01366 0.02972 0.03708 0.03804 Alpha virt. eigenvalues -- 0.05685 0.05815 0.06578 0.07469 0.07976 Alpha virt. eigenvalues -- 0.08760 0.09140 0.10244 0.11251 0.11828 Alpha virt. eigenvalues -- 0.13025 0.13596 0.14365 0.15134 0.15758 Alpha virt. eigenvalues -- 0.15934 0.16588 0.17552 0.18064 0.18393 Alpha virt. eigenvalues -- 0.20367 0.20530 0.21770 0.22147 0.23451 Alpha virt. eigenvalues -- 0.23863 0.24365 0.24636 0.25591 0.25935 Alpha virt. eigenvalues -- 0.26324 0.26947 0.27366 0.27632 0.27897 Alpha virt. eigenvalues -- 0.28296 0.29129 0.29983 0.30187 0.30352 Alpha virt. eigenvalues -- 0.30968 0.31002 0.31795 0.32675 0.32812 Alpha virt. eigenvalues -- 0.33651 0.34043 0.34503 0.34895 0.35483 Alpha virt. eigenvalues -- 0.35706 0.36558 0.37350 0.37892 0.38642 Alpha virt. eigenvalues -- 0.39546 0.40259 0.40600 0.41179 0.41314 Alpha virt. eigenvalues -- 0.42393 0.42958 0.43564 0.43778 0.44185 Alpha virt. eigenvalues -- 0.45033 0.45959 0.46304 0.46749 0.47655 Alpha virt. eigenvalues -- 0.48086 0.48811 0.49385 0.50316 0.51093 Alpha virt. eigenvalues -- 0.51887 0.52917 0.53954 0.54421 0.54854 Alpha virt. eigenvalues -- 0.55221 0.55900 0.57533 0.58728 0.59717 Alpha virt. eigenvalues -- 0.60342 0.61332 0.62462 0.63251 0.64377 Alpha virt. eigenvalues -- 0.65091 0.65518 0.66021 0.67664 0.67828 Alpha virt. eigenvalues -- 0.69268 0.69580 0.70774 0.71068 0.71649 Alpha virt. eigenvalues -- 0.73220 0.73706 0.74790 0.75009 0.75334 Alpha virt. eigenvalues -- 0.75997 0.76091 0.77490 0.78562 0.79265 Alpha virt. eigenvalues -- 0.80267 0.81142 0.81646 0.82471 0.83300 Alpha virt. eigenvalues -- 0.84229 0.86260 0.87203 0.88504 0.88936 Alpha virt. eigenvalues -- 0.91398 0.93228 0.95603 0.97884 0.98487 Alpha virt. eigenvalues -- 0.99457 1.00386 1.01293 1.02596 1.04071 Alpha virt. eigenvalues -- 1.05955 1.06774 1.07636 1.08392 1.09930 Alpha virt. eigenvalues -- 1.10792 1.12511 1.13619 1.14660 1.16099 Alpha virt. eigenvalues -- 1.19334 1.20287 1.21471 1.21811 1.23591 Alpha virt. eigenvalues -- 1.24842 1.25381 1.26590 1.27206 1.28048 Alpha virt. eigenvalues -- 1.29940 1.31460 1.32175 1.33671 1.34129 Alpha virt. eigenvalues -- 1.34725 1.37073 1.38052 1.39322 1.41853 Alpha virt. eigenvalues -- 1.43820 1.45731 1.47262 1.49354 1.51279 Alpha virt. eigenvalues -- 1.53777 1.55465 1.56300 1.57176 1.58686 Alpha virt. eigenvalues -- 1.60837 1.63173 1.63986 1.64532 1.65496 Alpha virt. eigenvalues -- 1.65906 1.66565 1.67565 1.68628 1.69716 Alpha virt. eigenvalues -- 1.73021 1.75673 1.82163 1.83523 1.86183 Alpha virt. eigenvalues -- 1.87298 1.88768 1.89688 1.90653 1.93471 Alpha virt. eigenvalues -- 1.98549 2.00665 2.02404 2.07055 2.07566 Alpha virt. eigenvalues -- 2.11553 2.12400 2.15003 2.17666 2.18589 Alpha virt. eigenvalues -- 2.20868 2.25194 2.26289 2.28305 2.31317 Alpha virt. eigenvalues -- 2.35824 2.41338 2.44015 2.47916 2.50882 Alpha virt. eigenvalues -- 2.54836 2.58069 2.63288 2.66695 2.69862 Alpha virt. eigenvalues -- 2.72632 2.73524 2.76835 2.78974 2.80191 Alpha virt. eigenvalues -- 2.81003 2.82426 2.84315 2.84985 2.86529 Alpha virt. eigenvalues -- 2.88053 2.89131 2.90668 2.91131 2.93938 Alpha virt. eigenvalues -- 2.95880 2.96300 2.97035 2.98857 3.00714 Alpha virt. eigenvalues -- 3.01778 3.03297 3.04497 3.05914 3.06407 Alpha virt. eigenvalues -- 3.07000 3.08371 3.09793 3.11662 3.13195 Alpha virt. eigenvalues -- 3.14532 3.16502 3.19493 3.22271 3.23260 Alpha virt. eigenvalues -- 3.24696 3.25234 3.26067 3.27457 3.28490 Alpha virt. eigenvalues -- 3.30665 3.32944 3.34212 3.35047 3.36625 Alpha virt. eigenvalues -- 3.37536 3.40238 3.41129 3.43367 3.46905 Alpha virt. eigenvalues -- 3.47586 3.47999 3.48827 3.50525 3.51506 Alpha virt. eigenvalues -- 3.52337 3.53008 3.54560 3.54712 3.55702 Alpha virt. eigenvalues -- 3.57267 3.61105 3.62134 3.63112 3.66370 Alpha virt. eigenvalues -- 3.67766 3.68795 3.70037 3.72466 3.73819 Alpha virt. eigenvalues -- 3.74464 3.76932 3.79220 3.85592 3.88219 Alpha virt. eigenvalues -- 3.88980 3.90453 3.91337 3.92411 3.95063 Alpha virt. eigenvalues -- 3.96103 3.98109 3.98505 3.99936 4.01557 Alpha virt. eigenvalues -- 4.03378 4.06895 4.08137 4.09298 4.09650 Alpha virt. eigenvalues -- 4.10929 4.12604 4.13236 4.14121 4.15771 Alpha virt. eigenvalues -- 4.16461 4.18848 4.19021 4.20671 4.20903 Alpha virt. eigenvalues -- 4.25761 4.26615 4.27364 4.30223 4.34090 Alpha virt. eigenvalues -- 4.35768 4.37706 4.38668 4.41838 4.43985 Alpha virt. eigenvalues -- 4.47182 4.51968 4.53896 4.59410 4.61747 Alpha virt. eigenvalues -- 4.63851 4.66510 4.66967 4.68334 4.70221 Alpha virt. eigenvalues -- 4.71567 4.75466 4.76523 4.81785 4.84066 Alpha virt. eigenvalues -- 4.89569 4.91423 4.96147 4.98259 5.00418 Alpha virt. eigenvalues -- 5.04363 5.08331 5.09698 5.10006 5.13032 Alpha virt. eigenvalues -- 5.16383 5.19722 5.21386 5.23570 5.24161 Alpha virt. eigenvalues -- 5.28043 5.30302 5.31770 5.34674 5.36872 Alpha virt. eigenvalues -- 5.38798 5.40097 5.40648 5.44820 5.46169 Alpha virt. eigenvalues -- 5.50580 5.52168 5.57760 5.58416 5.61386 Alpha virt. eigenvalues -- 5.63915 5.67198 5.68893 5.70659 5.72596 Alpha virt. eigenvalues -- 5.85315 5.92765 6.13524 6.21063 6.26119 Alpha virt. eigenvalues -- 6.40285 6.43782 6.58239 6.67656 6.73572 Alpha virt. eigenvalues -- 6.78873 6.83803 6.86067 6.87139 6.94038 Alpha virt. eigenvalues -- 7.10745 7.22370 7.24886 7.49727 7.64840 Alpha virt. eigenvalues -- 23.19515 23.63382 23.72591 23.80511 23.90734 Alpha virt. eigenvalues -- 44.40435 44.58237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.712511 -0.090192 -0.040433 -0.008936 -0.005617 -0.032066 2 C -0.090192 5.892083 -0.261983 -0.114875 -0.040423 0.047862 3 C -0.040433 -0.261983 6.065628 0.458988 0.455880 0.029180 4 H -0.008936 -0.114875 0.458988 0.499526 -0.035505 -0.000722 5 H -0.005617 -0.040423 0.455880 -0.035505 0.519788 -0.005085 6 C -0.032066 0.047862 0.029180 -0.000722 -0.005085 5.152760 7 O 0.003575 -0.004235 0.027127 0.013613 -0.000658 0.088536 8 H 0.081762 0.052093 -0.093635 -0.006660 0.004333 -0.006307 9 C -0.002708 0.012853 -0.020950 -0.005584 -0.000496 -0.048307 10 H 0.000054 -0.000276 0.000159 0.000490 0.000018 -0.047056 11 H -0.000165 0.002118 -0.001229 -0.001564 -0.000066 -0.024841 12 H 0.000286 -0.000925 0.001060 0.000037 0.000036 -0.024698 13 C -0.025366 -0.040228 -0.063120 0.003797 -0.008121 -0.003880 14 H 0.008762 -0.063442 0.024300 0.000439 -0.002539 0.002625 15 H 0.007089 -0.018329 -0.045575 0.000880 -0.011918 -0.001206 16 H -0.013099 -0.043545 -0.015575 0.000140 0.000508 -0.000112 17 H 0.034499 -0.014810 -0.042501 -0.001780 0.002584 0.311510 7 8 9 10 11 12 1 O 0.003575 0.081762 -0.002708 0.000054 -0.000165 0.000286 2 C -0.004235 0.052093 0.012853 -0.000276 0.002118 -0.000925 3 C 0.027127 -0.093635 -0.020950 0.000159 -0.001229 0.001060 4 H 0.013613 -0.006660 -0.005584 0.000490 -0.001564 0.000037 5 H -0.000658 0.004333 -0.000496 0.000018 -0.000066 0.000036 6 C 0.088536 -0.006307 -0.048307 -0.047056 -0.024841 -0.024698 7 O 8.677786 -0.078759 -0.045085 -0.005489 0.002455 -0.010196 8 H -0.078759 0.640805 0.010248 0.000289 0.000107 -0.000012 9 C -0.045085 0.010248 5.955469 0.409374 0.384655 0.382232 10 H -0.005489 0.000289 0.409374 0.356111 0.005546 0.022719 11 H 0.002455 0.000107 0.384655 0.005546 0.404104 0.009399 12 H -0.010196 -0.000012 0.382232 0.022719 0.009399 0.338232 13 C 0.000815 -0.025625 -0.000853 0.000007 -0.000130 0.000060 14 H 0.000666 -0.006937 -0.000132 -0.000005 0.000025 -0.000018 15 H -0.000243 -0.003453 -0.000001 0.000003 -0.000025 0.000008 16 H -0.000165 0.006836 0.000026 0.000000 -0.000007 0.000000 17 H -0.036839 0.008191 -0.101328 0.000246 -0.001153 -0.004305 13 14 15 16 17 1 O -0.025366 0.008762 0.007089 -0.013099 0.034499 2 C -0.040228 -0.063442 -0.018329 -0.043545 -0.014810 3 C -0.063120 0.024300 -0.045575 -0.015575 -0.042501 4 H 0.003797 0.000439 0.000880 0.000140 -0.001780 5 H -0.008121 -0.002539 -0.011918 0.000508 0.002584 6 C -0.003880 0.002625 -0.001206 -0.000112 0.311510 7 O 0.000815 0.000666 -0.000243 -0.000165 -0.036839 8 H -0.025625 -0.006937 -0.003453 0.006836 0.008191 9 C -0.000853 -0.000132 -0.000001 0.000026 -0.101328 10 H 0.000007 -0.000005 0.000003 0.000000 0.000246 11 H -0.000130 0.000025 -0.000025 -0.000007 -0.001153 12 H 0.000060 -0.000018 0.000008 0.000000 -0.004305 13 C 5.978809 0.415674 0.412527 0.421228 0.002879 14 H 0.415674 0.370288 0.008599 0.009005 -0.003438 15 H 0.412527 0.008599 0.365313 0.016598 0.000689 16 H 0.421228 0.009005 0.016598 0.355366 0.000630 17 H 0.002879 -0.003438 0.000689 0.000630 0.628653 Mulliken charges: 1 1 O -0.629955 2 C 0.686255 3 C -0.477321 4 H 0.197718 5 H 0.127282 6 C 0.561807 7 O -0.632906 8 H 0.416725 9 C -0.929414 10 H 0.257810 11 H 0.220771 12 H 0.286087 13 C -1.068473 14 H 0.236130 15 H 0.269045 16 H 0.262166 17 H 0.216273 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.213230 2 C 0.686255 3 C -0.152321 6 C 0.778080 7 O -0.632906 9 C -0.164747 13 C -0.301132 Electronic spatial extent (au): = 1167.1808 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2994 Y= -2.9816 Z= 1.7421 Tot= 4.1488 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4793 YY= -48.6328 ZZ= -44.2609 XY= -0.1310 XZ= -2.0002 YZ= 1.0419 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9784 YY= -5.1751 ZZ= -0.8032 XY= -0.1310 XZ= -2.0002 YZ= 1.0419 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.4991 YYY= -47.3719 ZZZ= 15.7347 XYY= 1.3405 XXY= -23.1478 XXZ= 13.5501 XZZ= -6.7391 YZZ= -12.8742 YYZ= 3.1257 XYZ= -4.0610 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1025.0469 YYYY= -273.6311 ZZZZ= -163.0954 XXXY= 52.3298 XXXZ= -1.8032 YYYX= 52.1894 YYYZ= 1.2153 ZZZX= 10.6988 ZZZY= -3.0719 XXYY= -246.1255 XXZZ= -211.7601 YYZZ= -72.6802 XXYZ= 3.3795 YYXZ= -7.0550 ZZXY= 17.1888 N-N= 2.969874508935D+02 E-N=-1.404448285867D+03 KE= 3.453080054448D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.922 5.746 86.994 6.781 1.991 84.355 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000029868 -0.000063328 0.000012063 2 6 0.000026733 0.000000121 -0.000011266 3 6 0.000098282 -0.000008349 -0.000008964 4 1 0.000075037 -0.000039881 -0.000024562 5 1 0.000126440 0.000028659 -0.000040067 6 6 -0.000058277 -0.000088405 -0.000038207 7 8 -0.000011207 -0.000094248 -0.000025972 8 1 -0.000014327 -0.000057836 0.000014959 9 6 -0.000050113 0.000034683 0.000047039 10 1 -0.000081300 0.000106329 0.000120810 11 1 -0.000235555 0.000108416 0.000024002 12 1 -0.000000049 0.000069317 0.000017622 13 6 0.000065532 0.000023163 0.000008517 14 1 0.000034769 -0.000014835 -0.000009395 15 1 0.000095189 0.000069544 -0.000007391 16 1 0.000001735 0.000053335 0.000045164 17 1 -0.000043021 -0.000126685 -0.000124353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235555 RMS 0.000068321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt165 Step number 1 out of a maximum of 40 Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 7.19424 # OF POINTS ALONG THE PATH = 165 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.260181 1.377882 0.089512 2 6 0 1.540082 0.093131 -0.256493 3 6 0 0.862272 -0.600364 -1.171332 4 1 0 0.042846 -0.164591 -1.725627 5 1 0 1.143161 -1.619688 -1.386326 6 6 0 -1.739729 0.681751 0.325576 7 8 0 -1.491739 1.580792 -0.445384 8 1 0 0.415526 1.658427 -0.301375 9 6 0 -2.961061 -0.165983 0.263071 10 1 0 -3.614922 0.142537 -0.547416 11 1 0 -2.645201 -1.202792 0.124333 12 1 0 -3.482641 -0.121727 1.220408 13 6 0 2.701218 -0.434261 0.519512 14 1 0 2.487370 -0.387463 1.588184 15 1 0 2.921391 -1.461211 0.241661 16 1 0 3.581494 0.183088 0.335319 17 1 0 -1.020246 0.440472 1.126378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.359650 0.000000 3 C 2.379394 1.333151 0.000000 4 H 2.675044 2.113408 1.081019 0.000000 5 H 3.343235 2.089933 1.078954 1.855567 0.000000 6 C 3.088654 3.382667 3.264194 2.846279 4.066730 7 O 2.810756 3.382418 3.290260 2.653363 4.251017 8 H 0.972080 1.927898 2.461411 2.343241 3.528826 9 C 4.498058 4.538433 4.106589 3.602552 4.656008 10 H 5.069357 5.163443 4.581096 3.855097 5.142817 11 H 4.681143 4.397845 3.787352 3.424297 4.099705 12 H 5.101186 5.239765 4.982748 4.594563 5.516973 13 C 2.354857 1.492837 2.503650 3.490031 2.732215 14 H 2.620773 2.128651 3.209547 4.123920 3.488981 15 H 3.292905 2.138260 2.641510 3.719875 2.416104 16 H 2.622298 2.127368 3.205926 4.109794 3.487052 17 H 2.674728 2.930572 3.147488 3.103256 3.903623 6 7 8 9 10 6 C 0.000000 7 O 1.210022 0.000000 8 H 2.447874 1.914269 0.000000 9 C 1.488023 2.389987 3.879229 0.000000 10 H 2.137573 2.566495 4.313116 1.086098 0.000000 11 H 2.100448 3.066495 4.211396 1.092698 1.789279 12 H 2.117555 3.104371 4.547579 1.091099 1.792355 13 C 4.583133 4.751037 3.205868 5.674429 6.431537 14 H 4.539357 4.882902 3.471115 5.611629 6.486884 15 H 5.130826 5.403845 4.038118 6.023398 6.776286 16 H 5.344546 5.319846 3.550402 6.552259 7.250467 17 H 1.103247 1.998266 2.362908 2.209039 3.102047 11 12 13 14 15 11 H 0.000000 12 H 1.752538 0.000000 13 C 5.415811 6.231295 0.000000 14 H 5.399158 5.987228 1.090863 0.000000 15 H 5.573823 6.615421 1.086418 1.776073 0.000000 16 H 6.382547 7.125888 1.090840 1.758495 1.774324 17 H 2.518907 2.527508 3.870754 3.633471 4.464933 16 17 16 H 0.000000 17 H 4.676326 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6875707 1.1722477 1.0811970 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 296.8492630586 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.260181 1.377882 0.089512 2 C 2 1.9255 1.100 1.540082 0.093131 -0.256493 3 C 3 1.9255 1.100 0.862272 -0.600364 -1.171332 4 H 4 1.4430 1.100 0.042846 -0.164591 -1.725627 5 H 5 1.4430 1.100 1.143161 -1.619688 -1.386326 6 C 6 1.9255 1.100 -1.739729 0.681751 0.325576 7 O 7 1.7500 1.100 -1.491739 1.580792 -0.445384 8 H 8 1.4430 1.100 0.415526 1.658427 -0.301375 9 C 9 1.9255 1.100 -2.961061 -0.165983 0.263071 10 H 10 1.4430 1.100 -3.614922 0.142537 -0.547416 11 H 11 1.4430 1.100 -2.645201 -1.202792 0.124333 12 H 12 1.4430 1.100 -3.482641 -0.121727 1.220408 13 C 13 1.9255 1.100 2.701218 -0.434261 0.519512 14 H 14 1.4430 1.100 2.487370 -0.387463 1.588184 15 H 15 1.4430 1.100 2.921391 -1.461211 0.241661 16 H 16 1.4430 1.100 3.581494 0.183088 0.335319 17 H 17 1.4430 1.100 -1.020246 0.440472 1.126378 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.64D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000573 -0.002726 -0.000326 Rot= 1.000000 0.000364 0.000227 -0.000252 Ang= 0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5955843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1400. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1404 963. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1400. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1406 923. Error on total polarization charges = 0.01191 SCF Done: E(RM062X) = -346.966856761 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.12150573D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64744 -19.64449 -10.64641 -10.60158 -10.54582 Alpha occ. eigenvalues -- -10.53189 -10.51431 -1.19680 -1.17544 -0.87708 Alpha occ. eigenvalues -- -0.85806 -0.78680 -0.67841 -0.67259 -0.58315 Alpha occ. eigenvalues -- -0.56215 -0.54248 -0.53110 -0.52268 -0.50966 Alpha occ. eigenvalues -- -0.47162 -0.46165 -0.44952 -0.44179 -0.43320 Alpha occ. eigenvalues -- -0.42175 -0.35286 -0.29002 Alpha virt. eigenvalues -- 0.00053 0.01362 0.02969 0.03716 0.03808 Alpha virt. eigenvalues -- 0.05670 0.05812 0.06600 0.07464 0.07981 Alpha virt. eigenvalues -- 0.08778 0.09135 0.10237 0.11248 0.11837 Alpha virt. eigenvalues -- 0.12992 0.13626 0.14350 0.15145 0.15741 Alpha virt. eigenvalues -- 0.15958 0.16605 0.17543 0.18035 0.18405 Alpha virt. eigenvalues -- 0.20330 0.20566 0.21751 0.22195 0.23452 Alpha virt. eigenvalues -- 0.23817 0.24343 0.24673 0.25589 0.25936 Alpha virt. eigenvalues -- 0.26305 0.26946 0.27337 0.27623 0.27894 Alpha virt. eigenvalues -- 0.28246 0.29114 0.29960 0.30156 0.30367 Alpha virt. eigenvalues -- 0.30951 0.31014 0.31785 0.32647 0.32854 Alpha virt. eigenvalues -- 0.33653 0.34024 0.34507 0.34874 0.35461 Alpha virt. eigenvalues -- 0.35670 0.36560 0.37397 0.37897 0.38648 Alpha virt. eigenvalues -- 0.39514 0.40221 0.40575 0.41221 0.41316 Alpha virt. eigenvalues -- 0.42360 0.42955 0.43510 0.43777 0.44172 Alpha virt. eigenvalues -- 0.44998 0.45955 0.46260 0.46752 0.47670 Alpha virt. eigenvalues -- 0.48055 0.48801 0.49344 0.50314 0.51106 Alpha virt. eigenvalues -- 0.51879 0.52883 0.54047 0.54436 0.54808 Alpha virt. eigenvalues -- 0.55247 0.55916 0.57493 0.58711 0.59715 Alpha virt. eigenvalues -- 0.60403 0.61257 0.62385 0.63215 0.64354 Alpha virt. eigenvalues -- 0.65225 0.65516 0.66048 0.67614 0.67810 Alpha virt. eigenvalues -- 0.69250 0.69630 0.70768 0.71034 0.71643 Alpha virt. eigenvalues -- 0.73218 0.73716 0.74741 0.75011 0.75300 Alpha virt. eigenvalues -- 0.76006 0.76105 0.77457 0.78577 0.79252 Alpha virt. eigenvalues -- 0.80248 0.81145 0.81474 0.82499 0.83299 Alpha virt. eigenvalues -- 0.84281 0.86132 0.87150 0.88456 0.88959 Alpha virt. eigenvalues -- 0.91384 0.93411 0.95661 0.97852 0.98494 Alpha virt. eigenvalues -- 0.99374 1.00377 1.01276 1.02645 1.04033 Alpha virt. eigenvalues -- 1.05862 1.06843 1.07592 1.08384 1.09912 Alpha virt. eigenvalues -- 1.10774 1.12507 1.13690 1.14520 1.16070 Alpha virt. eigenvalues -- 1.19259 1.20315 1.21497 1.21846 1.23571 Alpha virt. eigenvalues -- 1.24845 1.25338 1.26580 1.27210 1.27932 Alpha virt. eigenvalues -- 1.29879 1.31510 1.32245 1.33563 1.34179 Alpha virt. eigenvalues -- 1.34705 1.37019 1.38066 1.39268 1.41822 Alpha virt. eigenvalues -- 1.43889 1.45717 1.47273 1.49270 1.51313 Alpha virt. eigenvalues -- 1.53727 1.55490 1.56224 1.57144 1.58632 Alpha virt. eigenvalues -- 1.60795 1.63224 1.63918 1.64526 1.65488 Alpha virt. eigenvalues -- 1.65903 1.66606 1.67689 1.68628 1.69700 Alpha virt. eigenvalues -- 1.73082 1.75651 1.82046 1.83526 1.86125 Alpha virt. eigenvalues -- 1.87292 1.88684 1.89740 1.90660 1.93362 Alpha virt. eigenvalues -- 1.98346 2.00648 2.02349 2.06982 2.07573 Alpha virt. eigenvalues -- 2.11623 2.12345 2.15024 2.17627 2.18637 Alpha virt. eigenvalues -- 2.20798 2.25070 2.26449 2.28355 2.31323 Alpha virt. eigenvalues -- 2.35795 2.41365 2.44031 2.47917 2.50926 Alpha virt. eigenvalues -- 2.54804 2.58084 2.63332 2.66719 2.69850 Alpha virt. eigenvalues -- 2.72592 2.73499 2.76741 2.78946 2.80197 Alpha virt. eigenvalues -- 2.81029 2.82444 2.84318 2.85019 2.86550 Alpha virt. eigenvalues -- 2.88035 2.89142 2.90650 2.91095 2.93929 Alpha virt. eigenvalues -- 2.95885 2.96352 2.96971 2.98847 3.00662 Alpha virt. eigenvalues -- 3.01778 3.03377 3.04502 3.05882 3.06379 Alpha virt. eigenvalues -- 3.07023 3.08227 3.09814 3.11671 3.13214 Alpha virt. eigenvalues -- 3.14490 3.16440 3.19347 3.22319 3.23285 Alpha virt. eigenvalues -- 3.24639 3.25230 3.26081 3.27382 3.28488 Alpha virt. eigenvalues -- 3.30671 3.32965 3.34101 3.35004 3.36672 Alpha virt. eigenvalues -- 3.37535 3.40288 3.41059 3.43355 3.46869 Alpha virt. eigenvalues -- 3.47518 3.47978 3.48850 3.50554 3.51512 Alpha virt. eigenvalues -- 3.52288 3.52962 3.54528 3.54679 3.55715 Alpha virt. eigenvalues -- 3.57232 3.61023 3.62118 3.63246 3.66402 Alpha virt. eigenvalues -- 3.67792 3.68881 3.70016 3.72470 3.73824 Alpha virt. eigenvalues -- 3.74351 3.76951 3.79211 3.85615 3.88194 Alpha virt. eigenvalues -- 3.88920 3.90434 3.91318 3.92403 3.95077 Alpha virt. eigenvalues -- 3.96078 3.98049 3.98522 3.99862 4.01507 Alpha virt. eigenvalues -- 4.03379 4.06855 4.08111 4.09249 4.09663 Alpha virt. eigenvalues -- 4.10898 4.12565 4.13236 4.14079 4.15687 Alpha virt. eigenvalues -- 4.16494 4.18872 4.18995 4.20650 4.20921 Alpha virt. eigenvalues -- 4.25751 4.26595 4.27305 4.30144 4.34112 Alpha virt. eigenvalues -- 4.35791 4.37702 4.38644 4.41984 4.43990 Alpha virt. eigenvalues -- 4.47197 4.51968 4.53912 4.59445 4.61707 Alpha virt. eigenvalues -- 4.63890 4.66511 4.66924 4.68300 4.70171 Alpha virt. eigenvalues -- 4.71570 4.75477 4.76555 4.81802 4.84044 Alpha virt. eigenvalues -- 4.89569 4.91463 4.96189 4.98233 5.00427 Alpha virt. eigenvalues -- 5.04380 5.08229 5.09697 5.10016 5.13024 Alpha virt. eigenvalues -- 5.16368 5.19724 5.21459 5.23570 5.24186 Alpha virt. eigenvalues -- 5.28048 5.30336 5.31748 5.34670 5.36827 Alpha virt. eigenvalues -- 5.38816 5.40126 5.40678 5.44867 5.46233 Alpha virt. eigenvalues -- 5.50600 5.52130 5.57735 5.58405 5.61375 Alpha virt. eigenvalues -- 5.63916 5.67215 5.68893 5.70588 5.72613 Alpha virt. eigenvalues -- 5.85360 5.92786 6.13511 6.21019 6.26133 Alpha virt. eigenvalues -- 6.40279 6.43821 6.58021 6.67661 6.73607 Alpha virt. eigenvalues -- 6.79068 6.83821 6.86084 6.87124 6.94053 Alpha virt. eigenvalues -- 7.10809 7.22386 7.24918 7.49803 7.64865 Alpha virt. eigenvalues -- 23.19522 23.63327 23.72586 23.80457 23.90718 Alpha virt. eigenvalues -- 44.40354 44.58274 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.712114 -0.089043 -0.040937 -0.008627 -0.005609 -0.032676 2 C -0.089043 5.893909 -0.261000 -0.118341 -0.040450 0.049118 3 C -0.040937 -0.261000 6.059559 0.463085 0.455030 0.028287 4 H -0.008627 -0.118341 0.463085 0.502555 -0.036507 -0.000416 5 H -0.005609 -0.040450 0.455030 -0.036507 0.520907 -0.005250 6 C -0.032676 0.049118 0.028287 -0.000416 -0.005250 5.145642 7 O 0.003434 -0.005547 0.028558 0.013596 -0.000655 0.090113 8 H 0.081614 0.051587 -0.093553 -0.006881 0.004405 -0.007206 9 C -0.002730 0.012940 -0.020445 -0.005382 -0.000542 -0.046443 10 H 0.000057 -0.000241 0.000113 0.000446 0.000018 -0.047673 11 H -0.000154 0.001966 -0.000986 -0.001440 -0.000074 -0.024513 12 H 0.000286 -0.000910 0.001016 0.000031 0.000035 -0.024661 13 C -0.026011 -0.039483 -0.062795 0.003697 -0.008019 -0.003541 14 H 0.008712 -0.063295 0.024120 0.000492 -0.002556 0.002719 15 H 0.007083 -0.018187 -0.045593 0.000895 -0.011915 -0.001197 16 H -0.012942 -0.043847 -0.015377 0.000099 0.000518 -0.000153 17 H 0.035253 -0.014915 -0.043743 -0.002280 0.002747 0.310318 7 8 9 10 11 12 1 O 0.003434 0.081614 -0.002730 0.000057 -0.000154 0.000286 2 C -0.005547 0.051587 0.012940 -0.000241 0.001966 -0.000910 3 C 0.028558 -0.093553 -0.020445 0.000113 -0.000986 0.001016 4 H 0.013596 -0.006881 -0.005382 0.000446 -0.001440 0.000031 5 H -0.000655 0.004405 -0.000542 0.000018 -0.000074 0.000035 6 C 0.090113 -0.007206 -0.046443 -0.047673 -0.024513 -0.024661 7 O 8.679047 -0.080121 -0.045998 -0.004913 0.002353 -0.010320 8 H -0.080121 0.642230 0.010134 0.000288 0.000097 0.000011 9 C -0.045998 0.010134 5.953830 0.409644 0.385105 0.383163 10 H -0.004913 0.000288 0.409644 0.356334 0.005580 0.022369 11 H 0.002353 0.000097 0.385105 0.005580 0.402716 0.009475 12 H -0.010320 0.000011 0.383163 0.022369 0.009475 0.339476 13 C 0.000754 -0.025477 -0.000811 0.000006 -0.000120 0.000058 14 H 0.000670 -0.006976 -0.000123 -0.000005 0.000024 -0.000018 15 H -0.000243 -0.003466 -0.000001 0.000003 -0.000024 0.000007 16 H -0.000162 0.006825 0.000024 0.000000 -0.000006 0.000000 17 H -0.037334 0.009076 -0.101647 0.000217 -0.001178 -0.004627 13 14 15 16 17 1 O -0.026011 0.008712 0.007083 -0.012942 0.035253 2 C -0.039483 -0.063295 -0.018187 -0.043847 -0.014915 3 C -0.062795 0.024120 -0.045593 -0.015377 -0.043743 4 H 0.003697 0.000492 0.000895 0.000099 -0.002280 5 H -0.008019 -0.002556 -0.011915 0.000518 0.002747 6 C -0.003541 0.002719 -0.001197 -0.000153 0.310318 7 O 0.000754 0.000670 -0.000243 -0.000162 -0.037334 8 H -0.025477 -0.006976 -0.003466 0.006825 0.009076 9 C -0.000811 -0.000123 -0.000001 0.000024 -0.101647 10 H 0.000006 -0.000005 0.000003 0.000000 0.000217 11 H -0.000120 0.000024 -0.000024 -0.000006 -0.001178 12 H 0.000058 -0.000018 0.000007 0.000000 -0.004627 13 C 5.977993 0.415720 0.412264 0.421430 0.002644 14 H 0.415720 0.370259 0.008591 0.009005 -0.003531 15 H 0.412264 0.008591 0.365474 0.016582 0.000685 16 H 0.421430 0.009005 0.016582 0.355336 0.000648 17 H 0.002644 -0.003531 0.000685 0.000648 0.634621 Mulliken charges: 1 1 O -0.629824 2 C 0.685739 3 C -0.475340 4 H 0.194978 5 H 0.127919 6 C 0.567533 7 O -0.633232 8 H 0.417411 9 C -0.930718 10 H 0.257757 11 H 0.221178 12 H 0.284608 13 C -1.068310 14 H 0.236192 15 H 0.269040 16 H 0.262021 17 H 0.213048 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.212412 2 C 0.685739 3 C -0.152444 6 C 0.780581 7 O -0.633232 9 C -0.167175 13 C -0.301058 Electronic spatial extent (au): = 1170.2876 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3187 Y= -2.9727 Z= 1.7441 Tot= 4.1539 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.3867 YY= -48.6126 ZZ= -44.2785 XY= -0.1445 XZ= -2.0131 YZ= 1.0414 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0392 YY= -5.1867 ZZ= -0.8526 XY= -0.1445 XZ= -2.0131 YZ= 1.0414 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.7773 YYY= -47.0848 ZZZ= 15.7929 XYY= 1.2607 XXY= -23.0267 XXZ= 13.6210 XZZ= -6.7561 YZZ= -12.8658 YYZ= 3.1341 XYZ= -4.0444 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1029.8331 YYYY= -271.7840 ZZZZ= -163.5576 XXXY= 52.3826 XXXZ= -1.4844 YYYX= 52.2478 YYYZ= 1.1865 ZZZX= 10.8879 ZZZY= -3.0892 XXYY= -246.4539 XXZZ= -212.8910 YYZZ= -72.4813 XXYZ= 3.4151 YYXZ= -6.9796 ZZXY= 17.1906 N-N= 2.968492630586D+02 E-N=-1.404173797943D+03 KE= 3.453080225857D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.895 5.709 86.933 6.724 2.019 84.414 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000028753 -0.000063030 0.000012729 2 6 0.000027257 0.000000864 -0.000009997 3 6 0.000097099 -0.000008822 -0.000009733 4 1 0.000073233 -0.000039225 -0.000022531 5 1 0.000124286 0.000029076 -0.000038724 6 6 -0.000054875 -0.000090439 -0.000034921 7 8 -0.000010246 -0.000092399 -0.000021687 8 1 -0.000014737 -0.000057497 0.000016371 9 6 -0.000045944 0.000032602 0.000043204 10 1 -0.000076719 0.000106961 0.000115916 11 1 -0.000236244 0.000112228 0.000022721 12 1 -0.000004127 0.000066714 0.000017177 13 6 0.000064719 0.000023271 0.000007523 14 1 0.000036066 -0.000013860 -0.000008698 15 1 0.000094328 0.000068774 -0.000007820 16 1 0.000002738 0.000053381 0.000043117 17 1 -0.000048081 -0.000128599 -0.000124647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236244 RMS 0.000067817 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt166 Step number 1 out of a maximum of 40 Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 7.29415 # OF POINTS ALONG THE PATH = 166 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.257360 1.374569 0.092874 2 6 0 1.544691 0.092345 -0.256275 3 6 0 0.872007 -0.602024 -1.174208 4 1 0 0.051134 -0.168877 -1.728430 5 1 0 1.158491 -1.619260 -1.391690 6 6 0 -1.742638 0.674834 0.321488 7 8 0 -1.491391 1.572658 -0.449858 8 1 0 0.412357 1.652038 -0.299759 9 6 0 -2.972940 -0.160360 0.266773 10 1 0 -3.629594 0.155986 -0.538411 11 1 0 -2.669002 -1.200233 0.124540 12 1 0 -3.486953 -0.111981 1.228001 13 6 0 2.707189 -0.431227 0.520285 14 1 0 2.491092 -0.388776 1.588689 15 1 0 2.933294 -1.456175 0.239816 16 1 0 3.584543 0.191297 0.339625 17 1 0 -1.019643 0.425186 1.116540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.359619 0.000000 3 C 2.379268 1.333137 0.000000 4 H 2.674763 2.113337 1.081023 0.000000 5 H 3.343160 2.089955 1.078953 1.855598 0.000000 6 C 3.088993 3.388161 3.271673 2.851602 4.076076 7 O 2.808813 3.383282 3.292352 2.654633 4.254088 8 H 0.972203 1.927878 2.461043 2.342502 3.528515 9 C 4.503519 4.554825 4.129784 3.622973 4.684828 10 H 5.076000 5.182362 4.609038 3.881938 5.177388 11 H 4.695415 4.423911 3.818815 3.449106 4.138144 12 H 5.099691 5.249978 5.001128 4.611050 5.542095 13 C 2.354907 1.492841 2.503672 3.490011 2.732314 14 H 2.620866 2.128625 3.209441 4.123716 3.488922 15 H 3.292941 2.138279 2.641579 3.719943 2.416265 16 H 2.622365 2.127412 3.206072 4.109933 3.487305 17 H 2.670947 2.927663 3.143410 3.097310 3.900672 6 7 8 9 10 6 C 0.000000 7 O 1.210036 0.000000 8 H 2.446401 1.911306 0.000000 9 C 1.488014 2.389958 3.881492 0.000000 10 H 2.137576 2.566458 4.316537 1.086090 0.000000 11 H 2.100670 3.066858 4.220219 1.092677 1.789294 12 H 2.117422 3.104107 4.544275 1.091104 1.792306 13 C 4.589537 4.752348 3.206044 5.692232 6.451394 14 H 4.545496 4.884984 3.471641 5.626303 6.502624 15 H 5.139281 5.406230 4.038224 6.046773 6.802661 16 H 5.349111 5.319450 3.550399 6.567309 7.267459 17 H 1.103247 1.998209 2.358324 2.209149 3.102124 11 12 13 14 15 11 H 0.000000 12 H 1.752416 0.000000 13 C 5.445311 6.242610 0.000000 14 H 5.424828 5.995309 1.090865 0.000000 15 H 5.609324 6.633471 1.086418 1.776047 0.000000 16 H 6.410104 7.133529 1.090836 1.758488 1.774331 17 H 2.519213 2.527566 3.870173 3.634655 4.464737 16 17 16 H 0.000000 17 H 4.675128 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7063026 1.1664622 1.0779578 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 296.7111480301 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.257360 1.374569 0.092874 2 C 2 1.9255 1.100 1.544691 0.092345 -0.256275 3 C 3 1.9255 1.100 0.872007 -0.602024 -1.174208 4 H 4 1.4430 1.100 0.051134 -0.168877 -1.728430 5 H 5 1.4430 1.100 1.158491 -1.619260 -1.391690 6 C 6 1.9255 1.100 -1.742638 0.674834 0.321488 7 O 7 1.7500 1.100 -1.491391 1.572658 -0.449858 8 H 8 1.4430 1.100 0.412357 1.652038 -0.299759 9 C 9 1.9255 1.100 -2.972940 -0.160360 0.266773 10 H 10 1.4430 1.100 -3.629594 0.155986 -0.538411 11 H 11 1.4430 1.100 -2.669002 -1.200233 0.124540 12 H 12 1.4430 1.100 -3.486953 -0.111981 1.228001 13 C 13 1.9255 1.100 2.707189 -0.431227 0.520285 14 H 14 1.4430 1.100 2.491092 -0.388776 1.588689 15 H 15 1.4430 1.100 2.933294 -1.456175 0.239816 16 H 16 1.4430 1.100 3.584543 0.191297 0.339625 17 H 17 1.4430 1.100 -1.019643 0.425186 1.116540 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.65D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000599 -0.002745 -0.000269 Rot= 1.000000 0.000305 0.000228 -0.000250 Ang= 0.05 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5930508. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1380. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1267 79. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1380. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1326 109. Error on total polarization charges = 0.01192 SCF Done: E(RM062X) = -346.966901366 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.12228303D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64760 -19.64434 -10.64647 -10.60148 -10.54587 Alpha occ. eigenvalues -- -10.53184 -10.51422 -1.19692 -1.17532 -0.87699 Alpha occ. eigenvalues -- -0.85813 -0.78674 -0.67850 -0.67251 -0.58326 Alpha occ. eigenvalues -- -0.56208 -0.54232 -0.53120 -0.52272 -0.50964 Alpha occ. eigenvalues -- -0.47168 -0.46157 -0.44952 -0.44169 -0.43319 Alpha occ. eigenvalues -- -0.42178 -0.35298 -0.28992 Alpha virt. eigenvalues -- 0.00050 0.01358 0.02965 0.03725 0.03811 Alpha virt. eigenvalues -- 0.05655 0.05810 0.06623 0.07459 0.07985 Alpha virt. eigenvalues -- 0.08796 0.09129 0.10231 0.11243 0.11847 Alpha virt. eigenvalues -- 0.12956 0.13657 0.14334 0.15157 0.15726 Alpha virt. eigenvalues -- 0.15982 0.16625 0.17533 0.18006 0.18421 Alpha virt. eigenvalues -- 0.20291 0.20603 0.21732 0.22241 0.23452 Alpha virt. eigenvalues -- 0.23771 0.24323 0.24711 0.25584 0.25942 Alpha virt. eigenvalues -- 0.26286 0.26945 0.27307 0.27614 0.27892 Alpha virt. eigenvalues -- 0.28198 0.29099 0.29933 0.30127 0.30381 Alpha virt. eigenvalues -- 0.30935 0.31029 0.31771 0.32621 0.32895 Alpha virt. eigenvalues -- 0.33653 0.34007 0.34509 0.34853 0.35440 Alpha virt. eigenvalues -- 0.35633 0.36559 0.37448 0.37902 0.38651 Alpha virt. eigenvalues -- 0.39483 0.40178 0.40553 0.41268 0.41319 Alpha virt. eigenvalues -- 0.42328 0.42949 0.43455 0.43779 0.44160 Alpha virt. eigenvalues -- 0.44963 0.45941 0.46218 0.46759 0.47685 Alpha virt. eigenvalues -- 0.48025 0.48789 0.49304 0.50309 0.51123 Alpha virt. eigenvalues -- 0.51874 0.52843 0.54132 0.54453 0.54750 Alpha virt. eigenvalues -- 0.55279 0.55950 0.57460 0.58690 0.59716 Alpha virt. eigenvalues -- 0.60461 0.61189 0.62305 0.63184 0.64332 Alpha virt. eigenvalues -- 0.65317 0.65550 0.66078 0.67558 0.67804 Alpha virt. eigenvalues -- 0.69232 0.69682 0.70748 0.71015 0.71634 Alpha virt. eigenvalues -- 0.73216 0.73731 0.74692 0.75011 0.75266 Alpha virt. eigenvalues -- 0.76014 0.76123 0.77422 0.78593 0.79233 Alpha virt. eigenvalues -- 0.80221 0.81123 0.81327 0.82529 0.83300 Alpha virt. eigenvalues -- 0.84334 0.86003 0.87084 0.88417 0.88979 Alpha virt. eigenvalues -- 0.91380 0.93577 0.95735 0.97822 0.98498 Alpha virt. eigenvalues -- 0.99287 1.00370 1.01264 1.02698 1.04007 Alpha virt. eigenvalues -- 1.05768 1.06915 1.07553 1.08370 1.09888 Alpha virt. eigenvalues -- 1.10765 1.12487 1.13760 1.14390 1.16044 Alpha virt. eigenvalues -- 1.19187 1.20342 1.21518 1.21889 1.23560 Alpha virt. eigenvalues -- 1.24844 1.25297 1.26566 1.27211 1.27829 Alpha virt. eigenvalues -- 1.29815 1.31547 1.32321 1.33457 1.34228 Alpha virt. eigenvalues -- 1.34690 1.36968 1.38087 1.39216 1.41793 Alpha virt. eigenvalues -- 1.43952 1.45700 1.47273 1.49185 1.51354 Alpha virt. eigenvalues -- 1.53684 1.55518 1.56159 1.57115 1.58588 Alpha virt. eigenvalues -- 1.60757 1.63267 1.63854 1.64521 1.65472 Alpha virt. eigenvalues -- 1.65901 1.66643 1.67808 1.68636 1.69684 Alpha virt. eigenvalues -- 1.73135 1.75640 1.81937 1.83525 1.86071 Alpha virt. eigenvalues -- 1.87285 1.88597 1.89793 1.90664 1.93260 Alpha virt. eigenvalues -- 1.98141 2.00620 2.02304 2.06905 2.07589 Alpha virt. eigenvalues -- 2.11680 2.12295 2.15045 2.17599 2.18681 Alpha virt. eigenvalues -- 2.20730 2.24938 2.26616 2.28405 2.31328 Alpha virt. eigenvalues -- 2.35764 2.41391 2.44046 2.47921 2.50971 Alpha virt. eigenvalues -- 2.54772 2.58101 2.63373 2.66746 2.69848 Alpha virt. eigenvalues -- 2.72545 2.73486 2.76648 2.78919 2.80200 Alpha virt. eigenvalues -- 2.81060 2.82462 2.84320 2.85058 2.86567 Alpha virt. eigenvalues -- 2.88020 2.89152 2.90621 2.91069 2.93916 Alpha virt. eigenvalues -- 2.95884 2.96393 2.96914 2.98836 3.00615 Alpha virt. eigenvalues -- 3.01776 3.03456 3.04514 3.05847 3.06346 Alpha virt. eigenvalues -- 3.07044 3.08080 3.09839 3.11679 3.13232 Alpha virt. eigenvalues -- 3.14440 3.16390 3.19192 3.22365 3.23305 Alpha virt. eigenvalues -- 3.24586 3.25226 3.26095 3.27306 3.28486 Alpha virt. eigenvalues -- 3.30681 3.32982 3.33990 3.34965 3.36711 Alpha virt. eigenvalues -- 3.37535 3.40329 3.40998 3.43344 3.46826 Alpha virt. eigenvalues -- 3.47444 3.47961 3.48868 3.50584 3.51518 Alpha virt. eigenvalues -- 3.52240 3.52918 3.54496 3.54647 3.55725 Alpha virt. eigenvalues -- 3.57194 3.60946 3.62098 3.63376 3.66426 Alpha virt. eigenvalues -- 3.67824 3.68973 3.69999 3.72480 3.73824 Alpha virt. eigenvalues -- 3.74244 3.76973 3.79199 3.85632 3.88168 Alpha virt. eigenvalues -- 3.88865 3.90412 3.91297 3.92395 3.95088 Alpha virt. eigenvalues -- 3.96058 3.97981 3.98548 3.99790 4.01463 Alpha virt. eigenvalues -- 4.03379 4.06814 4.08076 4.09215 4.09675 Alpha virt. eigenvalues -- 4.10865 4.12521 4.13233 4.14039 4.15606 Alpha virt. eigenvalues -- 4.16524 4.18887 4.18979 4.20634 4.20941 Alpha virt. eigenvalues -- 4.25734 4.26580 4.27248 4.30070 4.34138 Alpha virt. eigenvalues -- 4.35815 4.37697 4.38621 4.42130 4.43999 Alpha virt. eigenvalues -- 4.47213 4.51968 4.53927 4.59481 4.61666 Alpha virt. eigenvalues -- 4.63935 4.66496 4.66886 4.68271 4.70119 Alpha virt. eigenvalues -- 4.71573 4.75489 4.76588 4.81818 4.84019 Alpha virt. eigenvalues -- 4.89571 4.91508 4.96229 4.98205 5.00436 Alpha virt. eigenvalues -- 5.04397 5.08124 5.09696 5.10024 5.13014 Alpha virt. eigenvalues -- 5.16348 5.19726 5.21539 5.23571 5.24217 Alpha virt. eigenvalues -- 5.28052 5.30370 5.31729 5.34667 5.36774 Alpha virt. eigenvalues -- 5.38829 5.40153 5.40708 5.44908 5.46309 Alpha virt. eigenvalues -- 5.50621 5.52090 5.57708 5.58396 5.61366 Alpha virt. eigenvalues -- 5.63917 5.67236 5.68892 5.70519 5.72629 Alpha virt. eigenvalues -- 5.85405 5.92806 6.13498 6.20974 6.26146 Alpha virt. eigenvalues -- 6.40274 6.43866 6.57802 6.67667 6.73637 Alpha virt. eigenvalues -- 6.79259 6.83838 6.86099 6.87110 6.94065 Alpha virt. eigenvalues -- 7.10875 7.22402 7.24953 7.49881 7.64891 Alpha virt. eigenvalues -- 23.19526 23.63269 23.72578 23.80403 23.90701 Alpha virt. eigenvalues -- 44.40277 44.58310 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.711743 -0.087945 -0.041349 -0.008299 -0.005593 -0.033216 2 C -0.087945 5.895508 -0.259964 -0.121733 -0.040523 0.050247 3 C -0.041349 -0.259964 6.053638 0.467014 0.454346 0.027468 4 H -0.008299 -0.121733 0.467014 0.505575 -0.037488 -0.000105 5 H -0.005593 -0.040523 0.454346 -0.037488 0.521904 -0.005410 6 C -0.033216 0.050247 0.027468 -0.000105 -0.005410 5.138324 7 O 0.003292 -0.006865 0.029954 0.013585 -0.000649 0.091660 8 H 0.081405 0.051116 -0.093523 -0.007126 0.004473 -0.008158 9 C -0.002754 0.012997 -0.019879 -0.005178 -0.000588 -0.044517 10 H 0.000059 -0.000206 0.000072 0.000406 0.000017 -0.048308 11 H -0.000142 0.001817 -0.000777 -0.001327 -0.000079 -0.024246 12 H 0.000286 -0.000895 0.000977 0.000026 0.000035 -0.024551 13 C -0.026674 -0.038517 -0.062676 0.003601 -0.007924 -0.003176 14 H 0.008672 -0.063154 0.023963 0.000545 -0.002567 0.002810 15 H 0.007070 -0.018023 -0.045613 0.000911 -0.011908 -0.001186 16 H -0.012779 -0.044184 -0.015186 0.000059 0.000522 -0.000192 17 H 0.035943 -0.014923 -0.045007 -0.002805 0.002905 0.309176 7 8 9 10 11 12 1 O 0.003292 0.081405 -0.002754 0.000059 -0.000142 0.000286 2 C -0.006865 0.051116 0.012997 -0.000206 0.001817 -0.000895 3 C 0.029954 -0.093523 -0.019879 0.000072 -0.000777 0.000977 4 H 0.013585 -0.007126 -0.005178 0.000406 -0.001327 0.000026 5 H -0.000649 0.004473 -0.000588 0.000017 -0.000079 0.000035 6 C 0.091660 -0.008158 -0.044517 -0.048308 -0.024246 -0.024551 7 O 8.680338 -0.081504 -0.046863 -0.004323 0.002237 -0.010443 8 H -0.081504 0.643713 0.010001 0.000285 0.000091 0.000034 9 C -0.046863 0.010001 5.952316 0.410006 0.385586 0.383972 10 H -0.004323 0.000285 0.410006 0.356549 0.005609 0.021997 11 H 0.002237 0.000091 0.385586 0.005609 0.401265 0.009571 12 H -0.010443 0.000034 0.383972 0.021997 0.009571 0.340651 13 C 0.000680 -0.025307 -0.000767 0.000005 -0.000110 0.000057 14 H 0.000674 -0.007022 -0.000114 -0.000005 0.000023 -0.000018 15 H -0.000243 -0.003476 -0.000002 0.000003 -0.000022 0.000007 16 H -0.000158 0.006816 0.000022 0.000000 -0.000006 0.000000 17 H -0.037801 0.010027 -0.102008 0.000168 -0.001191 -0.004948 13 14 15 16 17 1 O -0.026674 0.008672 0.007070 -0.012779 0.035943 2 C -0.038517 -0.063154 -0.018023 -0.044184 -0.014923 3 C -0.062676 0.023963 -0.045613 -0.015186 -0.045007 4 H 0.003601 0.000545 0.000911 0.000059 -0.002805 5 H -0.007924 -0.002567 -0.011908 0.000522 0.002905 6 C -0.003176 0.002810 -0.001186 -0.000192 0.309176 7 O 0.000680 0.000674 -0.000243 -0.000158 -0.037801 8 H -0.025307 -0.007022 -0.003476 0.006816 0.010027 9 C -0.000767 -0.000114 -0.000002 0.000022 -0.102008 10 H 0.000005 -0.000005 0.000003 0.000000 0.000168 11 H -0.000110 0.000023 -0.000022 -0.000006 -0.001191 12 H 0.000057 -0.000018 0.000007 0.000000 -0.004948 13 C 5.977225 0.415739 0.411990 0.421659 0.002406 14 H 0.415739 0.370229 0.008582 0.009009 -0.003620 15 H 0.411990 0.008582 0.365627 0.016566 0.000680 16 H 0.421659 0.009009 0.016566 0.355304 0.000663 17 H 0.002406 -0.003620 0.000680 0.000663 0.640578 Mulliken charges: 1 1 O -0.629719 2 C 0.685248 3 C -0.473458 4 H 0.192338 5 H 0.128528 6 C 0.573381 7 O -0.633569 8 H 0.418158 9 C -0.932232 10 H 0.257665 11 H 0.221700 12 H 0.283242 13 C -1.068213 14 H 0.236254 15 H 0.269035 16 H 0.261885 17 H 0.209758 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.211562 2 C 0.685248 3 C -0.152591 6 C 0.783139 7 O -0.633569 9 C -0.169626 13 C -0.301039 Electronic spatial extent (au): = 1173.4161 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3385 Y= -2.9643 Z= 1.7453 Tot= 4.1595 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2926 YY= -48.5934 ZZ= -44.2955 XY= -0.1574 XZ= -2.0247 YZ= 1.0396 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1013 YY= -5.1996 ZZ= -0.9017 XY= -0.1574 XZ= -2.0247 YZ= 1.0396 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.0625 YYY= -46.7995 ZZZ= 15.8421 XYY= 1.1805 XXY= -22.9070 XXZ= 13.6863 XZZ= -6.7752 YZZ= -12.8562 YYZ= 3.1378 XYZ= -4.0249 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1034.6524 YYYY= -269.9477 ZZZZ= -163.9955 XXXY= 52.4349 XXXZ= -1.1663 YYYX= 52.3137 YYYZ= 1.1354 ZZZX= 11.0854 ZZZY= -3.1239 XXYY= -246.7890 XXZZ= -214.0236 YYZZ= -72.2763 XXYZ= 3.4404 YYXZ= -6.8975 ZZXY= 17.1885 N-N= 2.967111480301D+02 E-N=-1.403899511065D+03 KE= 3.453080364186D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.871 5.672 86.873 6.665 2.048 84.469 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000026927 -0.000062430 0.000014057 2 6 0.000028001 0.000001381 -0.000008460 3 6 0.000095141 -0.000008980 -0.000010439 4 1 0.000072028 -0.000038637 -0.000020434 5 1 0.000122694 0.000029020 -0.000038080 6 6 -0.000055874 -0.000092395 -0.000032628 7 8 -0.000009371 -0.000091560 -0.000016608 8 1 -0.000015377 -0.000057689 0.000018208 9 6 -0.000041091 0.000029273 0.000038431 10 1 -0.000072216 0.000108267 0.000111822 11 1 -0.000235945 0.000117239 0.000020559 12 1 -0.000007501 0.000065795 0.000016868 13 6 0.000063980 0.000023710 0.000006231 14 1 0.000037400 -0.000013289 -0.000007516 15 1 0.000093847 0.000067466 -0.000008680 16 1 0.000004372 0.000053580 0.000041055 17 1 -0.000053163 -0.000130750 -0.000124386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235945 RMS 0.000067509 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt167 Step number 1 out of a maximum of 40 Point Number: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 7.39406 # OF POINTS ALONG THE PATH = 167 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.254591 1.371182 0.096352 2 6 0 1.549341 0.091556 -0.256003 3 6 0 0.881715 -0.603633 -1.176984 4 1 0 0.059339 -0.173117 -1.731039 5 1 0 1.173778 -1.618734 -1.396998 6 6 0 -1.745661 0.667786 0.317573 7 8 0 -1.490989 1.564592 -0.453859 8 1 0 0.409183 1.645564 -0.297882 9 6 0 -2.984814 -0.154663 0.270249 10 1 0 -3.643874 0.169750 -0.529732 11 1 0 -2.692960 -1.197479 0.124516 12 1 0 -3.491484 -0.102356 1.235166 13 6 0 2.713275 -0.428191 0.520985 14 1 0 2.495085 -0.390079 1.589128 15 1 0 2.945262 -1.451102 0.237897 16 1 0 3.587654 0.199475 0.343750 17 1 0 -1.019440 0.409450 1.106882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.359586 0.000000 3 C 2.379141 1.333123 0.000000 4 H 2.674480 2.113265 1.081029 0.000000 5 H 3.343086 2.089979 1.078952 1.855632 0.000000 6 C 3.089533 3.393828 3.279224 2.856913 4.085469 7 O 2.806840 3.384167 3.294516 2.656000 4.257236 8 H 0.972327 1.927862 2.460689 2.341779 3.528215 9 C 4.508990 4.571228 4.152843 3.643125 4.713503 10 H 5.082359 5.201012 4.636595 3.908258 5.211583 11 H 4.709774 4.450115 3.850306 3.473838 4.176617 12 H 5.098376 5.260334 5.019424 4.627281 5.567079 13 C 2.354955 1.492846 2.503695 3.489993 2.732416 14 H 2.620924 2.128594 3.209352 4.123523 3.488895 15 H 3.292976 2.138300 2.641651 3.720015 2.416431 16 H 2.622458 2.127457 3.206200 4.110059 3.487533 17 H 2.667829 2.925261 3.139550 3.091431 3.897840 6 7 8 9 10 6 C 0.000000 7 O 1.210052 0.000000 8 H 2.445033 1.908282 0.000000 9 C 1.488006 2.389913 3.883658 0.000000 10 H 2.137564 2.566370 4.319613 1.086082 0.000000 11 H 2.100919 3.067294 4.229019 1.092649 1.789300 12 H 2.117309 3.103789 4.540998 1.091108 1.792242 13 C 4.596156 4.753666 3.206219 5.710157 6.471080 14 H 4.551907 4.887056 3.472122 5.641290 6.518419 15 H 5.147893 5.408629 4.038328 6.070223 6.828846 16 H 5.353901 5.319055 3.550429 6.582413 7.284151 17 H 1.103242 1.998155 2.354209 2.209270 3.102195 11 12 13 14 15 11 H 0.000000 12 H 1.752278 0.000000 13 C 5.475067 6.254219 0.000000 14 H 5.450944 6.003922 1.090866 0.000000 15 H 5.645062 6.651719 1.086418 1.776022 0.000000 16 H 6.437831 7.141424 1.090833 1.758479 1.774339 17 H 2.519510 2.527727 3.870152 3.636440 4.464936 16 17 16 H 0.000000 17 H 4.674589 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7255612 1.1606932 1.0746733 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 296.5721849130 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.254591 1.371182 0.096352 2 C 2 1.9255 1.100 1.549341 0.091556 -0.256003 3 C 3 1.9255 1.100 0.881715 -0.603633 -1.176984 4 H 4 1.4430 1.100 0.059339 -0.173117 -1.731039 5 H 5 1.4430 1.100 1.173778 -1.618734 -1.396998 6 C 6 1.9255 1.100 -1.745661 0.667786 0.317573 7 O 7 1.7500 1.100 -1.490989 1.564592 -0.453859 8 H 8 1.4430 1.100 0.409183 1.645564 -0.297882 9 C 9 1.9255 1.100 -2.984814 -0.154663 0.270249 10 H 10 1.4430 1.100 -3.643874 0.169750 -0.529732 11 H 11 1.4430 1.100 -2.692960 -1.197479 0.124516 12 H 12 1.4430 1.100 -3.491484 -0.102356 1.235166 13 C 13 1.9255 1.100 2.713275 -0.428191 0.520985 14 H 14 1.4430 1.100 2.495085 -0.390079 1.589128 15 H 15 1.4430 1.100 2.945262 -1.451102 0.237897 16 H 16 1.4430 1.100 3.587654 0.199475 0.343750 17 H 17 1.4430 1.100 -1.019440 0.409450 1.106882 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.65D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000617 -0.002766 -0.000212 Rot= 1.000000 0.000238 0.000233 -0.000244 Ang= 0.05 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5922075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1384. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1404 1156. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1384. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1386 1139. Error on total polarization charges = 0.01192 SCF Done: E(RM062X) = -346.966945679 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.12252689D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 8.69D-02 5.82D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 5.12D-03 1.06D-02. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 1.62D-04 2.62D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 1.79D-06 1.71D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 1.23D-08 1.10D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 6.12D-11 8.48D-07. 39 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 2.58D-13 4.81D-08. 2 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 1.03D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 329 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64777 -19.64419 -10.64655 -10.60139 -10.54592 Alpha occ. eigenvalues -- -10.53180 -10.51413 -1.19705 -1.17520 -0.87690 Alpha occ. eigenvalues -- -0.85819 -0.78667 -0.67859 -0.67243 -0.58337 Alpha occ. eigenvalues -- -0.56201 -0.54216 -0.53130 -0.52275 -0.50962 Alpha occ. eigenvalues -- -0.47174 -0.46150 -0.44952 -0.44158 -0.43317 Alpha occ. eigenvalues -- -0.42181 -0.35310 -0.28982 Alpha virt. eigenvalues -- 0.00046 0.01355 0.02962 0.03733 0.03815 Alpha virt. eigenvalues -- 0.05639 0.05808 0.06645 0.07455 0.07990 Alpha virt. eigenvalues -- 0.08814 0.09124 0.10224 0.11237 0.11857 Alpha virt. eigenvalues -- 0.12918 0.13689 0.14317 0.15169 0.15712 Alpha virt. eigenvalues -- 0.16006 0.16647 0.17521 0.17977 0.18441 Alpha virt. eigenvalues -- 0.20250 0.20642 0.21713 0.22285 0.23450 Alpha virt. eigenvalues -- 0.23726 0.24303 0.24750 0.25579 0.25952 Alpha virt. eigenvalues -- 0.26266 0.26944 0.27273 0.27605 0.27891 Alpha virt. eigenvalues -- 0.28154 0.29085 0.29902 0.30098 0.30393 Alpha virt. eigenvalues -- 0.30920 0.31046 0.31755 0.32598 0.32935 Alpha virt. eigenvalues -- 0.33651 0.33993 0.34508 0.34833 0.35419 Alpha virt. eigenvalues -- 0.35598 0.36554 0.37500 0.37909 0.38650 Alpha virt. eigenvalues -- 0.39452 0.40131 0.40534 0.41315 0.41327 Alpha virt. eigenvalues -- 0.42296 0.42941 0.43401 0.43784 0.44151 Alpha virt. eigenvalues -- 0.44926 0.45916 0.46181 0.46769 0.47700 Alpha virt. eigenvalues -- 0.47995 0.48776 0.49265 0.50300 0.51142 Alpha virt. eigenvalues -- 0.51872 0.52800 0.54209 0.54471 0.54686 Alpha virt. eigenvalues -- 0.55312 0.55999 0.57433 0.58666 0.59717 Alpha virt. eigenvalues -- 0.60512 0.61130 0.62223 0.63159 0.64310 Alpha virt. eigenvalues -- 0.65350 0.65630 0.66113 0.67499 0.67809 Alpha virt. eigenvalues -- 0.69215 0.69736 0.70718 0.71009 0.71623 Alpha virt. eigenvalues -- 0.73214 0.73750 0.74643 0.75009 0.75233 Alpha virt. eigenvalues -- 0.76020 0.76145 0.77384 0.78609 0.79209 Alpha virt. eigenvalues -- 0.80181 0.81043 0.81246 0.82561 0.83302 Alpha virt. eigenvalues -- 0.84387 0.85876 0.87003 0.88392 0.88995 Alpha virt. eigenvalues -- 0.91386 0.93725 0.95826 0.97796 0.98496 Alpha virt. eigenvalues -- 0.99201 1.00364 1.01256 1.02749 1.03994 Alpha virt. eigenvalues -- 1.05675 1.06989 1.07519 1.08348 1.09857 Alpha virt. eigenvalues -- 1.10762 1.12450 1.13827 1.14276 1.16020 Alpha virt. eigenvalues -- 1.19117 1.20366 1.21535 1.21934 1.23555 Alpha virt. eigenvalues -- 1.24839 1.25256 1.26549 1.27205 1.27742 Alpha virt. eigenvalues -- 1.29747 1.31571 1.32395 1.33359 1.34271 Alpha virt. eigenvalues -- 1.34682 1.36919 1.38113 1.39166 1.41766 Alpha virt. eigenvalues -- 1.44007 1.45680 1.47261 1.49104 1.51400 Alpha virt. eigenvalues -- 1.53649 1.55547 1.56102 1.57090 1.58553 Alpha virt. eigenvalues -- 1.60726 1.63301 1.63792 1.64518 1.65449 Alpha virt. eigenvalues -- 1.65900 1.66675 1.67921 1.68652 1.69667 Alpha virt. eigenvalues -- 1.73179 1.75640 1.81835 1.83523 1.86021 Alpha virt. eigenvalues -- 1.87275 1.88506 1.89845 1.90666 1.93167 Alpha virt. eigenvalues -- 1.97934 2.00583 2.02271 2.06827 2.07609 Alpha virt. eigenvalues -- 2.11719 2.12254 2.15065 2.17581 2.18719 Alpha virt. eigenvalues -- 2.20665 2.24802 2.26786 2.28454 2.31331 Alpha virt. eigenvalues -- 2.35730 2.41416 2.44060 2.47925 2.51017 Alpha virt. eigenvalues -- 2.54743 2.58118 2.63410 2.66776 2.69855 Alpha virt. eigenvalues -- 2.72492 2.73484 2.76557 2.78894 2.80200 Alpha virt. eigenvalues -- 2.81092 2.82479 2.84319 2.85101 2.86581 Alpha virt. eigenvalues -- 2.88007 2.89160 2.90581 2.91053 2.93900 Alpha virt. eigenvalues -- 2.95874 2.96417 2.96870 2.98825 3.00575 Alpha virt. eigenvalues -- 3.01773 3.03534 3.04531 3.05811 3.06311 Alpha virt. eigenvalues -- 3.07062 3.07935 3.09867 3.11684 3.13249 Alpha virt. eigenvalues -- 3.14385 3.16350 3.19028 3.22409 3.23320 Alpha virt. eigenvalues -- 3.24540 3.25221 3.26108 3.27230 3.28484 Alpha virt. eigenvalues -- 3.30695 3.32996 3.33881 3.34925 3.36741 Alpha virt. eigenvalues -- 3.37534 3.40356 3.40947 3.43335 3.46779 Alpha virt. eigenvalues -- 3.47366 3.47945 3.48881 3.50615 3.51524 Alpha virt. eigenvalues -- 3.52195 3.52876 3.54465 3.54617 3.55729 Alpha virt. eigenvalues -- 3.57152 3.60874 3.62074 3.63501 3.66442 Alpha virt. eigenvalues -- 3.67858 3.69071 3.69984 3.72496 3.73817 Alpha virt. eigenvalues -- 3.74143 3.76996 3.79183 3.85643 3.88139 Alpha virt. eigenvalues -- 3.88815 3.90389 3.91272 3.92387 3.95095 Alpha virt. eigenvalues -- 3.96044 3.97910 3.98577 3.99721 4.01427 Alpha virt. eigenvalues -- 4.03378 4.06772 4.08031 4.09194 4.09688 Alpha virt. eigenvalues -- 4.10829 4.12475 4.13226 4.13998 4.15528 Alpha virt. eigenvalues -- 4.16550 4.18879 4.18987 4.20623 4.20961 Alpha virt. eigenvalues -- 4.25713 4.26569 4.27195 4.30002 4.34167 Alpha virt. eigenvalues -- 4.35839 4.37691 4.38596 4.42273 4.44013 Alpha virt. eigenvalues -- 4.47229 4.51966 4.53941 4.59517 4.61624 Alpha virt. eigenvalues -- 4.63983 4.66466 4.66853 4.68247 4.70067 Alpha virt. eigenvalues -- 4.71576 4.75501 4.76620 4.81833 4.83991 Alpha virt. eigenvalues -- 4.89573 4.91558 4.96267 4.98176 5.00445 Alpha virt. eigenvalues -- 5.04415 5.08017 5.09696 5.10031 5.13002 Alpha virt. eigenvalues -- 5.16326 5.19727 5.21624 5.23572 5.24256 Alpha virt. eigenvalues -- 5.28055 5.30404 5.31712 5.34664 5.36715 Alpha virt. eigenvalues -- 5.38837 5.40175 5.40738 5.44944 5.46397 Alpha virt. eigenvalues -- 5.50642 5.52049 5.57678 5.58390 5.61357 Alpha virt. eigenvalues -- 5.63919 5.67260 5.68892 5.70451 5.72644 Alpha virt. eigenvalues -- 5.85452 5.92826 6.13485 6.20930 6.26160 Alpha virt. eigenvalues -- 6.40269 6.43916 6.57586 6.67675 6.73664 Alpha virt. eigenvalues -- 6.79445 6.83854 6.86110 6.87100 6.94074 Alpha virt. eigenvalues -- 7.10943 7.22418 7.24988 7.49961 7.64918 Alpha virt. eigenvalues -- 23.19529 23.63209 23.72567 23.80353 23.90684 Alpha virt. eigenvalues -- 44.40202 44.58345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.711389 -0.086875 -0.041681 -0.007954 -0.005567 -0.033681 2 C -0.086875 5.896770 -0.258791 -0.125050 -0.040636 0.051223 3 C -0.041681 -0.258791 6.047768 0.470778 0.453819 0.026748 4 H -0.007954 -0.125050 0.470778 0.508598 -0.038449 0.000207 5 H -0.005567 -0.040636 0.453819 -0.038449 0.522784 -0.005563 6 C -0.033681 0.051223 0.026748 0.000207 -0.005563 5.130828 7 O 0.003150 -0.008185 0.031310 0.013580 -0.000639 0.093180 8 H 0.081134 0.050668 -0.093526 -0.007394 0.004534 -0.009157 9 C -0.002778 0.013021 -0.019255 -0.004972 -0.000635 -0.042563 10 H 0.000062 -0.000170 0.000034 0.000370 0.000016 -0.048976 11 H -0.000130 0.001670 -0.000600 -0.001224 -0.000082 -0.024029 12 H 0.000285 -0.000879 0.000941 0.000022 0.000034 -0.024375 13 C -0.027351 -0.037358 -0.062758 0.003511 -0.007833 -0.002793 14 H 0.008637 -0.063012 0.023825 0.000598 -0.002572 0.002897 15 H 0.007050 -0.017841 -0.045636 0.000927 -0.011899 -0.001172 16 H -0.012608 -0.044552 -0.015003 0.000020 0.000519 -0.000228 17 H 0.036562 -0.014824 -0.046283 -0.003351 0.003055 0.308116 7 8 9 10 11 12 1 O 0.003150 0.081134 -0.002778 0.000062 -0.000130 0.000285 2 C -0.008185 0.050668 0.013021 -0.000170 0.001670 -0.000879 3 C 0.031310 -0.093526 -0.019255 0.000034 -0.000600 0.000941 4 H 0.013580 -0.007394 -0.004972 0.000370 -0.001224 0.000022 5 H -0.000639 0.004534 -0.000635 0.000016 -0.000082 0.000034 6 C 0.093180 -0.009157 -0.042563 -0.048976 -0.024029 -0.024375 7 O 8.681643 -0.082903 -0.047681 -0.003717 0.002105 -0.010564 8 H -0.082903 0.645242 0.009848 0.000280 0.000088 0.000057 9 C -0.047681 0.009848 5.950975 0.410458 0.386083 0.384667 10 H -0.003717 0.000280 0.410458 0.356767 0.005631 0.021606 11 H 0.002105 0.000088 0.386083 0.005631 0.399754 0.009688 12 H -0.010564 0.000057 0.384667 0.021606 0.009688 0.341758 13 C 0.000591 -0.025117 -0.000722 0.000005 -0.000100 0.000054 14 H 0.000678 -0.007073 -0.000104 -0.000005 0.000022 -0.000018 15 H -0.000243 -0.003486 -0.000003 0.000003 -0.000020 0.000007 16 H -0.000153 0.006808 0.000020 0.000000 -0.000006 0.000000 17 H -0.038235 0.011029 -0.102402 0.000099 -0.001189 -0.005270 13 14 15 16 17 1 O -0.027351 0.008637 0.007050 -0.012608 0.036562 2 C -0.037358 -0.063012 -0.017841 -0.044552 -0.014824 3 C -0.062758 0.023825 -0.045636 -0.015003 -0.046283 4 H 0.003511 0.000598 0.000927 0.000020 -0.003351 5 H -0.007833 -0.002572 -0.011899 0.000519 0.003055 6 C -0.002793 0.002897 -0.001172 -0.000228 0.308116 7 O 0.000591 0.000678 -0.000243 -0.000153 -0.038235 8 H -0.025117 -0.007073 -0.003486 0.006808 0.011029 9 C -0.000722 -0.000104 -0.000003 0.000020 -0.102402 10 H 0.000005 -0.000005 0.000003 0.000000 0.000099 11 H -0.000100 0.000022 -0.000020 -0.000006 -0.001189 12 H 0.000054 -0.000018 0.000007 0.000000 -0.005270 13 C 5.976537 0.415730 0.411713 0.421910 0.002168 14 H 0.415730 0.370191 0.008573 0.009019 -0.003705 15 H 0.411713 0.008573 0.365771 0.016551 0.000675 16 H 0.421910 0.009019 0.016551 0.355267 0.000675 17 H 0.002168 -0.003705 0.000675 0.000675 0.646480 Mulliken charges: 1 1 O -0.629643 2 C 0.684820 3 C -0.471689 4 H 0.189784 5 H 0.129114 6 C 0.579339 7 O -0.633918 8 H 0.418968 9 C -0.933957 10 H 0.257539 11 H 0.222337 12 H 0.281985 13 C -1.068188 14 H 0.236320 15 H 0.269030 16 H 0.261761 17 H 0.206398 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.210675 2 C 0.684820 3 C -0.152790 6 C 0.785737 7 O -0.633918 9 C -0.172096 13 C -0.301078 APT charges: 1 1 O -0.718110 2 C 0.790331 3 C -0.880774 4 H 0.289660 5 H 0.433164 6 C 0.649183 7 O -0.543482 8 H 0.621199 9 C -1.920324 10 H 0.646799 11 H 0.220438 12 H 0.692651 13 C -2.052217 14 H 0.316393 15 H 0.520486 16 H 0.696220 17 H 0.238383 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.096911 2 C 0.790331 3 C -0.157950 6 C 0.887566 7 O -0.543482 9 C -0.360436 13 C -0.519118 Electronic spatial extent (au): = 1176.5796 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3588 Y= -2.9564 Z= 1.7457 Tot= 4.1656 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1966 YY= -48.5753 ZZ= -44.3121 XY= -0.1698 XZ= -2.0352 YZ= 1.0365 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1648 YY= -5.2140 ZZ= -0.9508 XY= -0.1698 XZ= -2.0352 YZ= 1.0365 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3550 YYY= -46.5163 ZZZ= 15.8818 XYY= 1.1001 XXY= -22.7885 XXZ= 13.7454 XZZ= -6.7967 YZZ= -12.8455 YYZ= 3.1372 XYZ= -4.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.5191 YYYY= -268.1266 ZZZZ= -164.4082 XXXY= 52.4908 XXXZ= -0.8504 YYYX= 52.3932 YYYZ= 1.0621 ZZZX= 11.2892 ZZZY= -3.1773 XXYY= -247.1340 XXZZ= -215.1600 YYZZ= -72.0655 XXYZ= 3.4554 YYXZ= -6.8099 ZZXY= 17.1842 N-N= 2.965721849130D+02 E-N=-1.403623581678D+03 KE= 3.453080587042D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.849 5.636 86.815 6.605 2.078 84.520 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000025475 -0.000061668 0.000015648 2 6 0.000028912 0.000001989 -0.000006216 3 6 0.000091557 -0.000009438 -0.000010911 4 1 0.000071090 -0.000038209 -0.000018057 5 1 0.000121278 0.000029194 -0.000037692 6 6 -0.000056819 -0.000092846 -0.000033440 7 8 -0.000009610 -0.000091858 -0.000011089 8 1 -0.000015051 -0.000058665 0.000020286 9 6 -0.000039150 0.000027692 0.000034652 10 1 -0.000068717 0.000109664 0.000107174 11 1 -0.000233167 0.000119736 0.000017172 12 1 -0.000009828 0.000066042 0.000017412 13 6 0.000063243 0.000024070 0.000004489 14 1 0.000038898 -0.000013058 -0.000005910 15 1 0.000093716 0.000066097 -0.000009934 16 1 0.000006233 0.000053965 0.000038989 17 1 -0.000057109 -0.000132707 -0.000122574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233167 RMS 0.000067026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt168 Step number 1 out of a maximum of 40 Point Number: 75 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 7.49397 # OF POINTS ALONG THE PATH = 168 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.251849 1.367718 0.099954 2 6 0 1.553968 0.090771 -0.255646 3 6 0 0.891285 -0.605181 -1.179585 4 1 0 0.067347 -0.177302 -1.733365 5 1 0 1.188893 -1.618092 -1.402174 6 6 0 -1.748732 0.660531 0.313702 7 8 0 -1.490513 1.556553 -0.457478 8 1 0 0.406007 1.639016 -0.295774 9 6 0 -2.996565 -0.148867 0.273502 10 1 0 -3.657685 0.183931 -0.521257 11 1 0 -2.717027 -1.194434 0.124156 12 1 0 -3.495932 -0.092910 1.241986 13 6 0 2.719409 -0.425140 0.521633 14 1 0 2.499287 -0.391389 1.589524 15 1 0 2.957249 -1.445957 0.235907 16 1 0 3.590739 0.207652 0.347736 17 1 0 -1.019578 0.393100 1.097179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.359529 0.000000 3 C 2.378982 1.333103 0.000000 4 H 2.674171 2.113187 1.081030 0.000000 5 H 3.342964 2.089981 1.078936 1.855647 0.000000 6 C 3.090192 3.399501 3.286582 2.861921 4.094629 7 O 2.804806 3.384984 3.296589 2.657268 4.260286 8 H 0.972446 1.927819 2.460292 2.341019 3.527858 9 C 4.514329 4.587459 4.175532 3.662770 4.741790 10 H 5.088298 5.219249 4.663607 3.933899 5.245247 11 H 4.724106 4.476316 3.881608 3.498240 4.214900 12 H 5.096969 5.270496 5.037271 4.642930 5.591542 13 C 2.354971 1.492843 2.503716 3.489968 2.732516 14 H 2.620950 2.128558 3.209259 4.123319 3.488866 15 H 3.292968 2.138307 2.641728 3.720088 2.416614 16 H 2.622509 2.127479 3.206316 4.110166 3.487749 17 H 2.665279 2.923127 3.135541 3.085246 3.894740 6 7 8 9 10 6 C 0.000000 7 O 1.210063 0.000000 8 H 2.443725 1.905186 0.000000 9 C 1.487894 2.389766 3.885627 0.000000 10 H 2.137383 2.566086 4.322234 1.086037 0.000000 11 H 2.101051 3.067664 4.237702 1.092546 1.789213 12 H 2.117095 3.103323 4.537554 1.091082 1.792159 13 C 4.602847 4.754915 3.206357 5.728025 6.490449 14 H 4.558500 4.889090 3.472566 5.656423 6.534118 15 H 5.156510 5.410955 4.038388 6.093584 6.854720 16 H 5.358751 5.318555 3.550412 6.597363 7.300368 17 H 1.103187 1.998089 2.350513 2.209220 3.102047 11 12 13 14 15 11 H 0.000000 12 H 1.752025 0.000000 13 C 5.504966 6.265760 0.000000 14 H 5.477419 6.012696 1.090864 0.000000 15 H 5.680948 6.669818 1.086404 1.775985 0.000000 16 H 6.465582 7.149191 1.090817 1.758453 1.774328 17 H 2.519598 2.527747 3.870503 3.638713 4.465319 16 17 16 H 0.000000 17 H 4.674514 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7455956 1.1550205 1.0714139 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 296.4400533381 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.251849 1.367718 0.099954 2 C 2 1.9255 1.100 1.553968 0.090771 -0.255646 3 C 3 1.9255 1.100 0.891285 -0.605181 -1.179585 4 H 4 1.4430 1.100 0.067347 -0.177302 -1.733365 5 H 5 1.4430 1.100 1.188893 -1.618092 -1.402174 6 C 6 1.9255 1.100 -1.748732 0.660531 0.313702 7 O 7 1.7500 1.100 -1.490513 1.556553 -0.457478 8 H 8 1.4430 1.100 0.406007 1.639016 -0.295774 9 C 9 1.9255 1.100 -2.996565 -0.148867 0.273502 10 H 10 1.4430 1.100 -3.657685 0.183931 -0.521257 11 H 11 1.4430 1.100 -2.717027 -1.194434 0.124156 12 H 12 1.4430 1.100 -3.495932 -0.092910 1.241986 13 C 13 1.9255 1.100 2.719409 -0.425140 0.521633 14 H 14 1.4430 1.100 2.499287 -0.391389 1.589524 15 H 15 1.4430 1.100 2.957249 -1.445957 0.235907 16 H 16 1.4430 1.100 3.590739 0.207652 0.347736 17 H 17 1.4430 1.100 -1.019578 0.393100 1.097179 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.66D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000625 -0.002799 -0.000160 Rot= 1.000000 0.000180 0.000240 -0.000239 Ang= 0.04 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5913648. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1387. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1397 1001. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1387. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1385 1137. Error on total polarization charges = 0.01193 SCF Done: E(RM062X) = -346.966989774 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.12173323D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64793 -19.64404 -10.64660 -10.60128 -10.54595 Alpha occ. eigenvalues -- -10.53175 -10.51404 -1.19718 -1.17509 -0.87681 Alpha occ. eigenvalues -- -0.85829 -0.78661 -0.67869 -0.67236 -0.58349 Alpha occ. eigenvalues -- -0.56194 -0.54201 -0.53141 -0.52280 -0.50960 Alpha occ. eigenvalues -- -0.47181 -0.46142 -0.44952 -0.44147 -0.43316 Alpha occ. eigenvalues -- -0.42183 -0.35322 -0.28972 Alpha virt. eigenvalues -- 0.00043 0.01351 0.02959 0.03741 0.03819 Alpha virt. eigenvalues -- 0.05624 0.05806 0.06668 0.07450 0.07994 Alpha virt. eigenvalues -- 0.08832 0.09119 0.10218 0.11229 0.11868 Alpha virt. eigenvalues -- 0.12879 0.13722 0.14301 0.15181 0.15700 Alpha virt. eigenvalues -- 0.16030 0.16672 0.17508 0.17949 0.18463 Alpha virt. eigenvalues -- 0.20209 0.20682 0.21695 0.22330 0.23448 Alpha virt. eigenvalues -- 0.23683 0.24285 0.24789 0.25573 0.25965 Alpha virt. eigenvalues -- 0.26245 0.26943 0.27238 0.27596 0.27891 Alpha virt. eigenvalues -- 0.28114 0.29071 0.29870 0.30071 0.30403 Alpha virt. eigenvalues -- 0.30906 0.31066 0.31738 0.32579 0.32973 Alpha virt. eigenvalues -- 0.33646 0.33983 0.34505 0.34814 0.35399 Alpha virt. eigenvalues -- 0.35564 0.36548 0.37553 0.37917 0.38646 Alpha virt. eigenvalues -- 0.39423 0.40083 0.40516 0.41326 0.41378 Alpha virt. eigenvalues -- 0.42265 0.42931 0.43349 0.43791 0.44145 Alpha virt. eigenvalues -- 0.44889 0.45879 0.46152 0.46781 0.47717 Alpha virt. eigenvalues -- 0.47965 0.48762 0.49227 0.50287 0.51164 Alpha virt. eigenvalues -- 0.51874 0.52756 0.54279 0.54492 0.54621 Alpha virt. eigenvalues -- 0.55345 0.56062 0.57415 0.58640 0.59717 Alpha virt. eigenvalues -- 0.60554 0.61087 0.62142 0.63139 0.64289 Alpha virt. eigenvalues -- 0.65353 0.65722 0.66157 0.67441 0.67828 Alpha virt. eigenvalues -- 0.69200 0.69791 0.70682 0.71011 0.71612 Alpha virt. eigenvalues -- 0.73214 0.73774 0.74596 0.75003 0.75202 Alpha virt. eigenvalues -- 0.76026 0.76172 0.77346 0.78627 0.79183 Alpha virt. eigenvalues -- 0.80125 0.80922 0.81222 0.82594 0.83308 Alpha virt. eigenvalues -- 0.84442 0.85750 0.86906 0.88382 0.89012 Alpha virt. eigenvalues -- 0.91402 0.93851 0.95934 0.97776 0.98483 Alpha virt. eigenvalues -- 0.99123 1.00360 1.01252 1.02796 1.03997 Alpha virt. eigenvalues -- 1.05586 1.07065 1.07490 1.08320 1.09822 Alpha virt. eigenvalues -- 1.10766 1.12398 1.13884 1.14190 1.15998 Alpha virt. eigenvalues -- 1.19052 1.20390 1.21551 1.21984 1.23557 Alpha virt. eigenvalues -- 1.24836 1.25218 1.26532 1.27189 1.27675 Alpha virt. eigenvalues -- 1.29681 1.31587 1.32459 1.33279 1.34308 Alpha virt. eigenvalues -- 1.34682 1.36876 1.38146 1.39122 1.41742 Alpha virt. eigenvalues -- 1.44057 1.45660 1.47236 1.49031 1.51454 Alpha virt. eigenvalues -- 1.53624 1.55578 1.56055 1.57073 1.58529 Alpha virt. eigenvalues -- 1.60702 1.63332 1.63738 1.64519 1.65420 Alpha virt. eigenvalues -- 1.65901 1.66702 1.68032 1.68678 1.69651 Alpha virt. eigenvalues -- 1.73217 1.75652 1.81748 1.83520 1.85977 Alpha virt. eigenvalues -- 1.87265 1.88415 1.89897 1.90665 1.93086 Alpha virt. eigenvalues -- 1.97728 2.00542 2.02247 2.06749 2.07636 Alpha virt. eigenvalues -- 2.11740 2.12229 2.15083 2.17577 2.18757 Alpha virt. eigenvalues -- 2.20604 2.24668 2.26958 2.28503 2.31334 Alpha virt. eigenvalues -- 2.35694 2.41440 2.44078 2.47932 2.51066 Alpha virt. eigenvalues -- 2.54717 2.58139 2.63448 2.66813 2.69864 Alpha virt. eigenvalues -- 2.72437 2.73499 2.76466 2.78872 2.80199 Alpha virt. eigenvalues -- 2.81125 2.82496 2.84318 2.85150 2.86591 Alpha virt. eigenvalues -- 2.88000 2.89169 2.90534 2.91048 2.93883 Alpha virt. eigenvalues -- 2.95858 2.96421 2.96850 2.98816 3.00541 Alpha virt. eigenvalues -- 3.01770 3.03611 3.04556 3.05776 3.06273 Alpha virt. eigenvalues -- 3.07076 3.07798 3.09900 3.11689 3.13268 Alpha virt. eigenvalues -- 3.14325 3.16325 3.18859 3.22452 3.23332 Alpha virt. eigenvalues -- 3.24499 3.25219 3.26126 3.27157 3.28486 Alpha virt. eigenvalues -- 3.30710 3.33007 3.33778 3.34891 3.36767 Alpha virt. eigenvalues -- 3.37535 3.40375 3.40911 3.43332 3.46728 Alpha virt. eigenvalues -- 3.47287 3.47932 3.48891 3.50651 3.51532 Alpha virt. eigenvalues -- 3.52155 3.52843 3.54437 3.54591 3.55733 Alpha virt. eigenvalues -- 3.57112 3.60810 3.62057 3.63626 3.66452 Alpha virt. eigenvalues -- 3.67898 3.69177 3.69974 3.72518 3.73806 Alpha virt. eigenvalues -- 3.74059 3.77024 3.79167 3.85660 3.88112 Alpha virt. eigenvalues -- 3.88777 3.90366 3.91251 3.92384 3.95100 Alpha virt. eigenvalues -- 3.96041 3.97842 3.98610 3.99661 4.01409 Alpha virt. eigenvalues -- 4.03380 4.06728 4.07981 4.09188 4.09705 Alpha virt. eigenvalues -- 4.10792 4.12429 4.13218 4.13965 4.15458 Alpha virt. eigenvalues -- 4.16577 4.18862 4.19023 4.20628 4.20987 Alpha virt. eigenvalues -- 4.25692 4.26558 4.27156 4.29942 4.34203 Alpha virt. eigenvalues -- 4.35870 4.37690 4.38581 4.42422 4.44037 Alpha virt. eigenvalues -- 4.47250 4.51967 4.53957 4.59560 4.61584 Alpha virt. eigenvalues -- 4.64039 4.66427 4.66837 4.68238 4.70018 Alpha virt. eigenvalues -- 4.71587 4.75516 4.76663 4.81850 4.83965 Alpha virt. eigenvalues -- 4.89580 4.91619 4.96306 4.98150 5.00461 Alpha virt. eigenvalues -- 5.04447 5.07919 5.09698 5.10040 5.12990 Alpha virt. eigenvalues -- 5.16321 5.19731 5.21721 5.23578 5.24315 Alpha virt. eigenvalues -- 5.28062 5.30454 5.31709 5.34664 5.36657 Alpha virt. eigenvalues -- 5.38853 5.40201 5.40782 5.44984 5.46514 Alpha virt. eigenvalues -- 5.50667 5.52011 5.57654 5.58390 5.61353 Alpha virt. eigenvalues -- 5.63923 5.67301 5.68893 5.70397 5.72663 Alpha virt. eigenvalues -- 5.85507 5.92850 6.13477 6.20895 6.26178 Alpha virt. eigenvalues -- 6.40268 6.43975 6.57372 6.67685 6.73704 Alpha virt. eigenvalues -- 6.79633 6.83871 6.86120 6.87095 6.94084 Alpha virt. eigenvalues -- 7.11017 7.22437 7.25026 7.50048 7.64950 Alpha virt. eigenvalues -- 23.19537 23.63174 23.72559 23.80352 23.90675 Alpha virt. eigenvalues -- 44.40137 44.58381 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.711083 -0.085844 -0.041965 -0.007598 -0.005534 -0.034095 2 C -0.085844 5.897756 -0.257496 -0.128291 -0.040771 0.052059 3 C -0.041965 -0.257496 6.042033 0.474368 0.453433 0.026171 4 H -0.007598 -0.128291 0.474368 0.511600 -0.039389 0.000527 5 H -0.005534 -0.040771 0.453433 -0.039389 0.523542 -0.005718 6 C -0.034095 0.052059 0.026171 0.000527 -0.005718 5.123392 7 O 0.003008 -0.009525 0.032651 0.013592 -0.000626 0.094659 8 H 0.080810 0.050239 -0.093563 -0.007692 0.004591 -0.010229 9 C -0.002802 0.013021 -0.018601 -0.004768 -0.000681 -0.040758 10 H 0.000065 -0.000134 -0.000002 0.000337 0.000015 -0.049707 11 H -0.000118 0.001527 -0.000453 -0.001132 -0.000082 -0.023849 12 H 0.000284 -0.000864 0.000911 0.000017 0.000034 -0.024127 13 C -0.028026 -0.036080 -0.063022 0.003428 -0.007758 -0.002395 14 H 0.008609 -0.062877 0.023704 0.000652 -0.002573 0.002985 15 H 0.007026 -0.017647 -0.045660 0.000943 -0.011883 -0.001159 16 H -0.012440 -0.044930 -0.014828 -0.000019 0.000512 -0.000263 17 H 0.037133 -0.014623 -0.047616 -0.003926 0.003203 0.307022 7 8 9 10 11 12 1 O 0.003008 0.080810 -0.002802 0.000065 -0.000118 0.000284 2 C -0.009525 0.050239 0.013021 -0.000134 0.001527 -0.000864 3 C 0.032651 -0.093563 -0.018601 -0.000002 -0.000453 0.000911 4 H 0.013592 -0.007692 -0.004768 0.000337 -0.001132 0.000017 5 H -0.000626 0.004591 -0.000681 0.000015 -0.000082 0.000034 6 C 0.094659 -0.010229 -0.040758 -0.049707 -0.023849 -0.024127 7 O 8.683114 -0.084335 -0.048473 -0.003100 0.001955 -0.010689 8 H -0.084335 0.646832 0.009681 0.000273 0.000089 0.000081 9 C -0.048473 0.009681 5.950149 0.410991 0.386598 0.385237 10 H -0.003100 0.000273 0.410991 0.356992 0.005642 0.021196 11 H 0.001955 0.000089 0.386598 0.005642 0.398188 0.009816 12 H -0.010689 0.000081 0.385237 0.021196 0.009816 0.342817 13 C 0.000489 -0.024917 -0.000676 0.000004 -0.000091 0.000052 14 H 0.000682 -0.007129 -0.000094 -0.000005 0.000021 -0.000018 15 H -0.000243 -0.003495 -0.000004 0.000003 -0.000018 0.000007 16 H -0.000148 0.006802 0.000018 0.000000 -0.000005 0.000000 17 H -0.038679 0.012116 -0.102864 0.000019 -0.001171 -0.005594 13 14 15 16 17 1 O -0.028026 0.008609 0.007026 -0.012440 0.037133 2 C -0.036080 -0.062877 -0.017647 -0.044930 -0.014623 3 C -0.063022 0.023704 -0.045660 -0.014828 -0.047616 4 H 0.003428 0.000652 0.000943 -0.000019 -0.003926 5 H -0.007758 -0.002573 -0.011883 0.000512 0.003203 6 C -0.002395 0.002985 -0.001159 -0.000263 0.307022 7 O 0.000489 0.000682 -0.000243 -0.000148 -0.038679 8 H -0.024917 -0.007129 -0.003495 0.006802 0.012116 9 C -0.000676 -0.000094 -0.000004 0.000018 -0.102864 10 H 0.000004 -0.000005 0.000003 0.000000 0.000019 11 H -0.000091 0.000021 -0.000018 -0.000005 -0.001171 12 H 0.000052 -0.000018 0.000007 0.000000 -0.005594 13 C 5.976024 0.415704 0.411434 0.422167 0.001932 14 H 0.415704 0.370152 0.008561 0.009032 -0.003789 15 H 0.411434 0.008561 0.365902 0.016535 0.000668 16 H 0.422167 0.009032 0.016535 0.355228 0.000686 17 H 0.001932 -0.003789 0.000668 0.000686 0.652499 Mulliken charges: 1 1 O -0.629596 2 C 0.684479 3 C -0.470063 4 H 0.187351 5 H 0.129686 6 C 0.585485 7 O -0.634331 8 H 0.419845 9 C -0.935973 10 H 0.257411 11 H 0.223082 12 H 0.280841 13 C -1.068269 14 H 0.236384 15 H 0.269030 16 H 0.261653 17 H 0.202984 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.209751 2 C 0.684479 3 C -0.153026 6 C 0.788469 7 O -0.634331 9 C -0.174639 13 C -0.301201 Electronic spatial extent (au): = 1179.7082 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3797 Y= -2.9491 Z= 1.7453 Tot= 4.1721 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0993 YY= -48.5581 ZZ= -44.3282 XY= -0.1809 XZ= -2.0446 YZ= 1.0322 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2292 YY= -5.2296 ZZ= -0.9996 XY= -0.1809 XZ= -2.0446 YZ= 1.0322 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.6503 YYY= -46.2334 ZZZ= 15.9135 XYY= 1.0199 XXY= -22.6713 XXZ= 13.7984 XZZ= -6.8202 YZZ= -12.8341 YYZ= 3.1326 XYZ= -3.9785 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1044.3742 YYYY= -266.3092 ZZZZ= -164.7849 XXXY= 52.5496 XXXZ= -0.5488 YYYX= 52.4829 YYYZ= 0.9725 ZZZX= 11.4840 ZZZY= -3.2443 XXYY= -247.4726 XXZZ= -216.2838 YYZZ= -71.8459 XXYZ= 3.4607 YYXZ= -6.7211 ZZXY= 17.1780 N-N= 2.964400533381D+02 E-N=-1.403361801166D+03 KE= 3.453087462662D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.826 5.599 86.755 6.543 2.108 84.563 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000023248 -0.000046774 0.000022852 2 6 0.000032998 -0.000002011 -0.000000702 3 6 0.000085825 -0.000011011 -0.000015048 4 1 0.000067806 -0.000035920 -0.000017310 5 1 0.000122443 0.000018618 -0.000039867 6 6 -0.000040931 -0.000074265 -0.000032368 7 8 -0.000003159 -0.000078184 -0.000017042 8 1 -0.000019330 -0.000057386 0.000020979 9 6 -0.000070091 0.000032287 0.000027450 10 1 -0.000089490 0.000115065 0.000088306 11 1 -0.000216642 0.000075087 0.000005234 12 1 -0.000024220 0.000072595 0.000035110 13 6 0.000058996 0.000024095 0.000005014 14 1 0.000039120 -0.000012954 -0.000002800 15 1 0.000096267 0.000055899 -0.000013540 16 1 0.000015633 0.000058994 0.000035374 17 1 -0.000031976 -0.000134134 -0.000101640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216642 RMS 0.000062945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt169 Step number 1 out of a maximum of 40 Point Number: 76 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 7.59388 # OF POINTS ALONG THE PATH = 169 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.249182 1.364194 0.103736 2 6 0 1.558647 0.089953 -0.255194 3 6 0 0.900819 -0.606720 -1.182057 4 1 0 0.075257 -0.181458 -1.735456 5 1 0 1.203961 -1.617418 -1.407306 6 6 0 -1.751906 0.653307 0.309916 7 8 0 -1.490052 1.548702 -0.460798 8 1 0 0.402880 1.632428 -0.293407 9 6 0 -3.008414 -0.143041 0.276546 10 1 0 -3.671467 0.198288 -0.513023 11 1 0 -2.741189 -1.191333 0.123489 12 1 0 -3.500599 -0.083531 1.248541 13 6 0 2.725700 -0.422141 0.522209 14 1 0 2.503802 -0.392776 1.589875 15 1 0 2.969341 -1.440852 0.233792 16 1 0 3.593959 0.215765 0.351541 17 1 0 -1.019922 0.376633 1.087596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.359519 0.000000 3 C 2.378892 1.333104 0.000000 4 H 2.673905 2.113122 1.081042 0.000000 5 H 3.342949 2.090043 1.078955 1.855704 0.000000 6 C 3.091019 3.405360 3.294025 2.866863 4.103925 7 O 2.802882 3.385969 3.298837 2.658646 4.263555 8 H 0.972574 1.927820 2.459965 2.340304 3.527606 9 C 4.519817 4.603811 4.198169 3.682208 4.770037 10 H 5.094361 5.237585 4.690569 3.959355 5.278857 11 H 4.738583 4.502630 3.912856 3.522484 4.253128 12 H 5.095774 5.280841 5.055098 4.658388 5.615979 13 C 2.355041 1.492852 2.503753 3.489961 2.732655 14 H 2.620996 2.128526 3.209195 4.123143 3.488901 15 H 3.293045 2.138347 2.641815 3.720179 2.416805 16 H 2.622646 2.127546 3.206463 4.110305 3.488007 17 H 2.663099 2.921350 3.131701 3.079043 3.891842 6 7 8 9 10 6 C 0.000000 7 O 1.210082 0.000000 8 H 2.442494 1.902162 0.000000 9 C 1.487984 2.389790 3.887681 0.000000 10 H 2.137519 2.566110 4.324961 1.086078 0.000000 11 H 2.101460 3.068310 4.246481 1.092589 1.789305 12 H 2.117044 3.102954 4.534233 1.091128 1.792129 13 C 4.609839 4.756373 3.206552 5.746156 6.510022 14 H 4.565483 4.891366 3.473050 5.672012 6.550228 15 H 5.165411 5.413509 4.038529 6.117164 6.880759 16 H 5.363902 5.318249 3.550475 6.612540 7.316706 17 H 1.103238 1.998072 2.347032 2.209516 3.102334 11 12 13 14 15 11 H 0.000000 12 H 1.752048 0.000000 13 C 5.535116 6.277660 0.000000 14 H 5.504354 6.022040 1.090877 0.000000 15 H 5.717043 6.688211 1.086424 1.775993 0.000000 16 H 6.493537 7.157299 1.090837 1.758475 1.774371 17 H 2.520075 2.528124 3.871355 3.641553 4.466146 16 17 16 H 0.000000 17 H 4.674992 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7657662 1.1493133 1.0680491 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 296.2971722314 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.249182 1.364194 0.103736 2 C 2 1.9255 1.100 1.558647 0.089953 -0.255194 3 C 3 1.9255 1.100 0.900819 -0.606720 -1.182057 4 H 4 1.4430 1.100 0.075257 -0.181458 -1.735456 5 H 5 1.4430 1.100 1.203961 -1.617418 -1.407306 6 C 6 1.9255 1.100 -1.751906 0.653307 0.309916 7 O 7 1.7500 1.100 -1.490052 1.548702 -0.460798 8 H 8 1.4430 1.100 0.402880 1.632428 -0.293407 9 C 9 1.9255 1.100 -3.008414 -0.143041 0.276546 10 H 10 1.4430 1.100 -3.671467 0.198288 -0.513023 11 H 11 1.4430 1.100 -2.741189 -1.191333 0.123489 12 H 12 1.4430 1.100 -3.500599 -0.083531 1.248541 13 C 13 1.9255 1.100 2.725700 -0.422141 0.522209 14 H 14 1.4430 1.100 2.503802 -0.392776 1.589875 15 H 15 1.4430 1.100 2.969341 -1.440852 0.233792 16 H 16 1.4430 1.100 3.593959 0.215765 0.351541 17 H 17 1.4430 1.100 -1.019922 0.376633 1.087596 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.66D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000616 -0.002786 -0.000111 Rot= 1.000000 0.000126 0.000248 -0.000228 Ang= 0.04 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5955843. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1403. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1403 1022. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1403. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1393 1139. Error on total polarization charges = 0.01193 SCF Done: E(RM062X) = -346.967033506 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11896322D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64810 -19.64389 -10.64669 -10.60120 -10.54602 Alpha occ. eigenvalues -- -10.53172 -10.51396 -1.19731 -1.17496 -0.87673 Alpha occ. eigenvalues -- -0.85831 -0.78654 -0.67877 -0.67227 -0.58359 Alpha occ. eigenvalues -- -0.56187 -0.54185 -0.53151 -0.52283 -0.50957 Alpha occ. eigenvalues -- -0.47185 -0.46134 -0.44953 -0.44136 -0.43315 Alpha occ. eigenvalues -- -0.42186 -0.35334 -0.28962 Alpha virt. eigenvalues -- 0.00038 0.01348 0.02956 0.03749 0.03824 Alpha virt. eigenvalues -- 0.05608 0.05804 0.06690 0.07445 0.07997 Alpha virt. eigenvalues -- 0.08851 0.09114 0.10212 0.11221 0.11877 Alpha virt. eigenvalues -- 0.12839 0.13753 0.14284 0.15192 0.15687 Alpha virt. eigenvalues -- 0.16052 0.16698 0.17494 0.17921 0.18488 Alpha virt. eigenvalues -- 0.20166 0.20721 0.21675 0.22371 0.23445 Alpha virt. eigenvalues -- 0.23640 0.24267 0.24826 0.25567 0.25980 Alpha virt. eigenvalues -- 0.26224 0.26941 0.27201 0.27586 0.27893 Alpha virt. eigenvalues -- 0.28076 0.29057 0.29836 0.30043 0.30411 Alpha virt. eigenvalues -- 0.30892 0.31085 0.31717 0.32562 0.33007 Alpha virt. eigenvalues -- 0.33636 0.33977 0.34497 0.34796 0.35379 Alpha virt. eigenvalues -- 0.35530 0.36540 0.37603 0.37925 0.38639 Alpha virt. eigenvalues -- 0.39396 0.40032 0.40498 0.41332 0.41437 Alpha virt. eigenvalues -- 0.42234 0.42919 0.43297 0.43796 0.44141 Alpha virt. eigenvalues -- 0.44848 0.45827 0.46130 0.46795 0.47731 Alpha virt. eigenvalues -- 0.47934 0.48747 0.49190 0.50269 0.51188 Alpha virt. eigenvalues -- 0.51879 0.52708 0.54338 0.54512 0.54556 Alpha virt. eigenvalues -- 0.55371 0.56134 0.57404 0.58611 0.59711 Alpha virt. eigenvalues -- 0.60585 0.61060 0.62064 0.63123 0.64268 Alpha virt. eigenvalues -- 0.65347 0.65801 0.66208 0.67382 0.67857 Alpha virt. eigenvalues -- 0.69185 0.69845 0.70645 0.71014 0.71599 Alpha virt. eigenvalues -- 0.73213 0.73797 0.74549 0.74991 0.75173 Alpha virt. eigenvalues -- 0.76031 0.76200 0.77305 0.78641 0.79149 Alpha virt. eigenvalues -- 0.80051 0.80804 0.81210 0.82625 0.83313 Alpha virt. eigenvalues -- 0.84495 0.85627 0.86793 0.88384 0.89030 Alpha virt. eigenvalues -- 0.91423 0.93956 0.96053 0.97759 0.98450 Alpha virt. eigenvalues -- 0.99058 1.00357 1.01249 1.02833 1.04015 Alpha virt. eigenvalues -- 1.05496 1.07138 1.07464 1.08283 1.09778 Alpha virt. eigenvalues -- 1.10773 1.12329 1.13902 1.14150 1.15975 Alpha virt. eigenvalues -- 1.18988 1.20409 1.21563 1.22028 1.23563 Alpha virt. eigenvalues -- 1.24828 1.25178 1.26510 1.27160 1.27622 Alpha virt. eigenvalues -- 1.29612 1.31588 1.32491 1.33227 1.34334 Alpha virt. eigenvalues -- 1.34688 1.36834 1.38181 1.39077 1.41717 Alpha virt. eigenvalues -- 1.44092 1.45631 1.47192 1.48967 1.51509 Alpha virt. eigenvalues -- 1.53604 1.55603 1.56012 1.57062 1.58511 Alpha virt. eigenvalues -- 1.60681 1.63349 1.63681 1.64515 1.65383 Alpha virt. eigenvalues -- 1.65902 1.66719 1.68133 1.68707 1.69632 Alpha virt. eigenvalues -- 1.73237 1.75673 1.81669 1.83513 1.85933 Alpha virt. eigenvalues -- 1.87250 1.88322 1.89942 1.90659 1.93016 Alpha virt. eigenvalues -- 1.97522 2.00493 2.02231 2.06671 2.07662 Alpha virt. eigenvalues -- 2.11727 2.12220 2.15094 2.17584 2.18786 Alpha virt. eigenvalues -- 2.20541 2.24531 2.27124 2.28550 2.31333 Alpha virt. eigenvalues -- 2.35658 2.41459 2.44092 2.47940 2.51113 Alpha virt. eigenvalues -- 2.54694 2.58153 2.63478 2.66844 2.69890 Alpha virt. eigenvalues -- 2.72372 2.73512 2.76381 2.78853 2.80198 Alpha virt. eigenvalues -- 2.81160 2.82512 2.84312 2.85202 2.86596 Alpha virt. eigenvalues -- 2.87988 2.89175 2.90479 2.91048 2.93860 Alpha virt. eigenvalues -- 2.95827 2.96391 2.96854 2.98800 3.00512 Alpha virt. eigenvalues -- 3.01764 3.03685 3.04584 3.05737 3.06230 Alpha virt. eigenvalues -- 3.07080 3.07665 3.09933 3.11687 3.13283 Alpha virt. eigenvalues -- 3.14257 3.16300 3.18684 3.22488 3.23326 Alpha virt. eigenvalues -- 3.24460 3.25210 3.26137 3.27081 3.28481 Alpha virt. eigenvalues -- 3.30728 3.33006 3.33673 3.34842 3.36779 Alpha virt. eigenvalues -- 3.37531 3.40372 3.40883 3.43324 3.46672 Alpha virt. eigenvalues -- 3.47202 3.47917 3.48892 3.50677 3.51532 Alpha virt. eigenvalues -- 3.52114 3.52803 3.54408 3.54564 3.55728 Alpha virt. eigenvalues -- 3.57063 3.60746 3.62024 3.63738 3.66452 Alpha virt. eigenvalues -- 3.67931 3.69278 3.69965 3.72536 3.73775 Alpha virt. eigenvalues -- 3.73980 3.77047 3.79142 3.85652 3.88078 Alpha virt. eigenvalues -- 3.88732 3.90336 3.91213 3.92372 3.95091 Alpha virt. eigenvalues -- 3.96038 3.97769 3.98637 3.99595 4.01378 Alpha virt. eigenvalues -- 4.03377 4.06675 4.07915 4.09182 4.09711 Alpha virt. eigenvalues -- 4.10746 4.12378 4.13205 4.13921 4.15384 Alpha virt. eigenvalues -- 4.16595 4.18816 4.19051 4.20615 4.21004 Alpha virt. eigenvalues -- 4.25661 4.26532 4.27122 4.29878 4.34231 Alpha virt. eigenvalues -- 4.35885 4.37679 4.38533 4.42551 4.44059 Alpha virt. eigenvalues -- 4.47266 4.51959 4.53966 4.59590 4.61538 Alpha virt. eigenvalues -- 4.64085 4.66368 4.66803 4.68208 4.69961 Alpha virt. eigenvalues -- 4.71583 4.75525 4.76687 4.81861 4.83929 Alpha virt. eigenvalues -- 4.89582 4.91665 4.96336 4.98115 5.00468 Alpha virt. eigenvalues -- 5.04450 5.07801 5.09692 5.10042 5.12972 Alpha virt. eigenvalues -- 5.16278 5.19725 5.21802 5.23573 5.24362 Alpha virt. eigenvalues -- 5.28059 5.30467 5.31681 5.34654 5.36581 Alpha virt. eigenvalues -- 5.38839 5.40213 5.40797 5.44999 5.46615 Alpha virt. eigenvalues -- 5.50683 5.51968 5.57616 5.58380 5.61340 Alpha virt. eigenvalues -- 5.63921 5.67311 5.68889 5.70320 5.72673 Alpha virt. eigenvalues -- 5.85547 5.92865 6.13459 6.20846 6.26186 Alpha virt. eigenvalues -- 6.40259 6.44033 6.57156 6.67693 6.73711 Alpha virt. eigenvalues -- 6.79802 6.83878 6.86121 6.87087 6.94088 Alpha virt. eigenvalues -- 7.11082 7.22451 7.25063 7.50130 7.64978 Alpha virt. eigenvalues -- 23.19525 23.63082 23.72531 23.80266 23.90645 Alpha virt. eigenvalues -- 44.40064 44.58410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.710743 -0.084781 -0.042234 -0.007230 -0.005490 -0.034450 2 C -0.084781 5.898001 -0.255585 -0.131445 -0.040948 0.052753 3 C -0.042234 -0.255585 6.035714 0.477803 0.453173 0.025694 4 H -0.007230 -0.131445 0.477803 0.514641 -0.040323 0.000854 5 H -0.005490 -0.040948 0.453173 -0.040323 0.524222 -0.005867 6 C -0.034450 0.052753 0.025694 0.000854 -0.005867 5.115807 7 O 0.002862 -0.010857 0.033940 0.013609 -0.000609 0.096128 8 H 0.080462 0.049777 -0.093543 -0.008014 0.004641 -0.011341 9 C -0.002822 0.012976 -0.017890 -0.004558 -0.000727 -0.038646 10 H 0.000067 -0.000096 -0.000036 0.000306 0.000013 -0.050483 11 H -0.000105 0.001388 -0.000329 -0.001049 -0.000080 -0.023690 12 H 0.000282 -0.000848 0.000882 0.000013 0.000034 -0.023842 13 C -0.028692 -0.034673 -0.063425 0.003349 -0.007688 -0.001987 14 H 0.008579 -0.062727 0.023578 0.000705 -0.002568 0.003068 15 H 0.006996 -0.017451 -0.045672 0.000960 -0.011869 -0.001143 16 H -0.012264 -0.045333 -0.014651 -0.000056 0.000501 -0.000296 17 H 0.037636 -0.014333 -0.048941 -0.004528 0.003341 0.305983 7 8 9 10 11 12 1 O 0.002862 0.080462 -0.002822 0.000067 -0.000105 0.000282 2 C -0.010857 0.049777 0.012976 -0.000096 0.001388 -0.000848 3 C 0.033940 -0.093543 -0.017890 -0.000036 -0.000329 0.000882 4 H 0.013609 -0.008014 -0.004558 0.000306 -0.001049 0.000013 5 H -0.000609 0.004641 -0.000727 0.000013 -0.000080 0.000034 6 C 0.096128 -0.011341 -0.038646 -0.050483 -0.023690 -0.023842 7 O 8.684431 -0.085738 -0.049222 -0.002462 0.001795 -0.010807 8 H -0.085738 0.648411 0.009491 0.000265 0.000092 0.000105 9 C -0.049222 0.009491 5.948731 0.411638 0.387129 0.385767 10 H -0.002462 0.000265 0.411638 0.357255 0.005650 0.020768 11 H 0.001795 0.000092 0.387129 0.005650 0.396613 0.009954 12 H -0.010807 0.000105 0.385767 0.020768 0.009954 0.343801 13 C 0.000373 -0.024708 -0.000629 0.000004 -0.000082 0.000049 14 H 0.000685 -0.007181 -0.000084 -0.000005 0.000019 -0.000017 15 H -0.000243 -0.003505 -0.000006 0.000003 -0.000017 0.000006 16 H -0.000141 0.006794 0.000016 0.000000 -0.000005 0.000000 17 H -0.039064 0.013235 -0.103267 -0.000074 -0.001148 -0.005925 13 14 15 16 17 1 O -0.028692 0.008579 0.006996 -0.012264 0.037636 2 C -0.034673 -0.062727 -0.017451 -0.045333 -0.014333 3 C -0.063425 0.023578 -0.045672 -0.014651 -0.048941 4 H 0.003349 0.000705 0.000960 -0.000056 -0.004528 5 H -0.007688 -0.002568 -0.011869 0.000501 0.003341 6 C -0.001987 0.003068 -0.001143 -0.000296 0.305983 7 O 0.000373 0.000685 -0.000243 -0.000141 -0.039064 8 H -0.024708 -0.007181 -0.003505 0.006794 0.013235 9 C -0.000629 -0.000084 -0.000006 0.000016 -0.103267 10 H 0.000004 -0.000005 0.000003 0.000000 -0.000074 11 H -0.000082 0.000019 -0.000017 -0.000005 -0.001148 12 H 0.000049 -0.000017 0.000006 0.000000 -0.005925 13 C 5.975538 0.415660 0.411160 0.422429 0.001697 14 H 0.415660 0.370088 0.008556 0.009057 -0.003867 15 H 0.411160 0.008556 0.366024 0.016521 0.000661 16 H 0.422429 0.009057 0.016521 0.355189 0.000694 17 H 0.001697 -0.003867 0.000661 0.000694 0.658357 Mulliken charges: 1 1 O -0.629559 2 C 0.684182 3 C -0.468477 4 H 0.184963 5 H 0.130243 6 C 0.591457 7 O -0.634680 8 H 0.420756 9 C -0.937898 10 H 0.257187 11 H 0.223865 12 H 0.279779 13 C -1.068376 14 H 0.236453 15 H 0.269018 16 H 0.261545 17 H 0.199542 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.208803 2 C 0.684182 3 C -0.153272 6 C 0.790999 7 O -0.634680 9 C -0.177067 13 C -0.301360 Electronic spatial extent (au): = 1182.9340 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4004 Y= -2.9422 Z= 1.7439 Tot= 4.1785 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0014 YY= -48.5424 ZZ= -44.3447 XY= -0.1922 XZ= -2.0528 YZ= 1.0277 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2948 YY= -5.2462 ZZ= -1.0485 XY= -0.1922 XZ= -2.0528 YZ= 1.0277 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.9473 YYY= -45.9551 ZZZ= 15.9361 XYY= 0.9425 XXY= -22.5549 XXZ= 13.8429 XZZ= -6.8426 YZZ= -12.8228 YYZ= 3.1241 XYZ= -3.9539 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1049.3319 YYYY= -264.5384 ZZZZ= -165.1388 XXXY= 52.6126 XXXZ= -0.2487 YYYX= 52.5959 YYYZ= 0.8674 ZZZX= 11.6753 ZZZY= -3.3253 XXYY= -247.8418 XXZZ= -217.4264 YYZZ= -71.6270 XXYZ= 3.4625 YYXZ= -6.6321 ZZXY= 17.1724 N-N= 2.962971722314D+02 E-N=-1.403077519426D+03 KE= 3.453080744344D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.812 5.563 86.704 6.483 2.140 84.609 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000022500 -0.000065060 0.000016115 2 6 0.000027894 0.000002101 -0.000004740 3 6 0.000089907 -0.000009135 -0.000007930 4 1 0.000068005 -0.000037456 -0.000013366 5 1 0.000117714 0.000031516 -0.000035542 6 6 -0.000061644 -0.000095044 -0.000032971 7 8 -0.000008797 -0.000088302 -0.000005628 8 1 -0.000012386 -0.000060625 0.000023401 9 6 -0.000045305 0.000023952 0.000027225 10 1 -0.000059694 0.000110510 0.000105224 11 1 -0.000225170 0.000125592 0.000014810 12 1 -0.000011465 0.000065886 0.000013366 13 6 0.000065858 0.000023596 0.000003922 14 1 0.000044170 -0.000014061 -0.000008456 15 1 0.000093315 0.000067499 -0.000011153 16 1 0.000005989 0.000051033 0.000035961 17 1 -0.000065893 -0.000132001 -0.000120239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225170 RMS 0.000066390 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt170 Step number 1 out of a maximum of 40 Point Number: 77 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 7.69385 # OF POINTS ALONG THE PATH = 170 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.246574 1.360501 0.107664 2 6 0 1.563374 0.089064 -0.254663 3 6 0 0.910302 -0.608245 -1.184387 4 1 0 0.083035 -0.185597 -1.737259 5 1 0 1.218968 -1.616651 -1.412392 6 6 0 -1.755333 0.646065 0.306162 7 8 0 -1.489654 1.540838 -0.463990 8 1 0 0.399835 1.625682 -0.290884 9 6 0 -3.020244 -0.137099 0.279456 10 1 0 -3.684885 0.212790 -0.505004 11 1 0 -2.765329 -1.187887 0.122817 12 1 0 -3.505340 -0.074183 1.254806 13 6 0 2.732143 -0.419188 0.522691 14 1 0 2.508659 -0.394289 1.590141 15 1 0 2.981579 -1.435712 0.231516 16 1 0 3.597233 0.223841 0.355178 17 1 0 -1.020915 0.360071 1.078148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.359483 0.000000 3 C 2.378747 1.333090 0.000000 4 H 2.673571 2.113039 1.081050 0.000000 5 H 3.342868 2.090076 1.078955 1.855747 0.000000 6 C 3.092129 3.411538 3.301611 2.871728 4.113365 7 O 2.801116 3.387100 3.301108 2.659913 4.266829 8 H 0.972691 1.927778 2.459544 2.339465 3.527249 9 C 4.525269 4.620172 4.220664 3.701328 4.798160 10 H 5.100185 5.255683 4.717139 3.984267 5.312060 11 H 4.752881 4.528881 3.943986 3.546497 4.291308 12 H 5.094599 5.291220 5.072748 4.673467 5.640234 13 C 2.355092 1.492857 2.503790 3.489944 2.732794 14 H 2.621047 2.128496 3.209132 4.122959 3.488936 15 H 3.293082 2.138368 2.641907 3.720272 2.417017 16 H 2.622757 2.127593 3.206591 4.110416 3.488245 17 H 2.661618 2.920339 3.128306 3.072942 3.889382 6 7 8 9 10 6 C 0.000000 7 O 1.210098 0.000000 8 H 2.441487 1.899298 0.000000 9 C 1.487972 2.389747 3.889682 0.000000 10 H 2.137496 2.566015 4.327476 1.086069 0.000000 11 H 2.101687 3.068816 4.255065 1.092553 1.789312 12 H 2.116887 3.102506 4.530904 1.091139 1.792071 13 C 4.617260 4.758026 3.206721 5.764434 6.529456 14 H 4.573025 4.893943 3.473568 5.687953 6.566442 15 H 5.174717 5.416226 4.038618 6.140894 6.906647 16 H 5.369416 5.318076 3.550480 6.627746 7.332753 17 H 1.103233 1.998028 2.344046 2.209616 3.102385 11 12 13 14 15 11 H 0.000000 12 H 1.751957 0.000000 13 C 5.565339 6.289771 0.000000 14 H 5.531526 6.031841 1.090878 0.000000 15 H 5.753276 6.706788 1.086426 1.775972 0.000000 16 H 6.521438 7.165521 1.090838 1.758469 1.774383 17 H 2.520280 2.528271 3.873142 3.645420 4.467839 16 17 16 H 0.000000 17 H 4.676380 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7866886 1.1435795 1.0646229 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 296.1548887463 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.246574 1.360501 0.107664 2 C 2 1.9255 1.100 1.563374 0.089064 -0.254663 3 C 3 1.9255 1.100 0.910302 -0.608245 -1.184387 4 H 4 1.4430 1.100 0.083035 -0.185597 -1.737259 5 H 5 1.4430 1.100 1.218968 -1.616651 -1.412392 6 C 6 1.9255 1.100 -1.755333 0.646065 0.306162 7 O 7 1.7500 1.100 -1.489654 1.540838 -0.463990 8 H 8 1.4430 1.100 0.399835 1.625682 -0.290884 9 C 9 1.9255 1.100 -3.020244 -0.137099 0.279456 10 H 10 1.4430 1.100 -3.684885 0.212790 -0.505004 11 H 11 1.4430 1.100 -2.765329 -1.187887 0.122817 12 H 12 1.4430 1.100 -3.505340 -0.074183 1.254806 13 C 13 1.9255 1.100 2.732143 -0.419188 0.522691 14 H 14 1.4430 1.100 2.508659 -0.394289 1.590141 15 H 15 1.4430 1.100 2.981579 -1.435712 0.231516 16 H 16 1.4430 1.100 3.597233 0.223841 0.355178 17 H 17 1.4430 1.100 -1.020915 0.360071 1.078148 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.67D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000585 -0.002838 -0.000078 Rot= 1.000000 0.000098 0.000254 -0.000218 Ang= 0.04 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6015168. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1392. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1405 1234. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1392. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 962 310. Error on total polarization charges = 0.01193 SCF Done: E(RM062X) = -346.967076910 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11367951D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64826 -19.64374 -10.64677 -10.60110 -10.54607 Alpha occ. eigenvalues -- -10.53167 -10.51387 -1.19743 -1.17484 -0.87664 Alpha occ. eigenvalues -- -0.85838 -0.78647 -0.67886 -0.67220 -0.58370 Alpha occ. eigenvalues -- -0.56180 -0.54170 -0.53160 -0.52287 -0.50955 Alpha occ. eigenvalues -- -0.47191 -0.46126 -0.44954 -0.44125 -0.43314 Alpha occ. eigenvalues -- -0.42189 -0.35345 -0.28952 Alpha virt. eigenvalues -- 0.00034 0.01345 0.02952 0.03757 0.03828 Alpha virt. eigenvalues -- 0.05593 0.05803 0.06713 0.07441 0.08000 Alpha virt. eigenvalues -- 0.08869 0.09109 0.10207 0.11212 0.11887 Alpha virt. eigenvalues -- 0.12799 0.13785 0.14268 0.15202 0.15676 Alpha virt. eigenvalues -- 0.16075 0.16727 0.17477 0.17896 0.18514 Alpha virt. eigenvalues -- 0.20123 0.20760 0.21656 0.22412 0.23441 Alpha virt. eigenvalues -- 0.23599 0.24251 0.24864 0.25560 0.25998 Alpha virt. eigenvalues -- 0.26202 0.26939 0.27163 0.27575 0.27895 Alpha virt. eigenvalues -- 0.28043 0.29043 0.29801 0.30016 0.30416 Alpha virt. eigenvalues -- 0.30880 0.31107 0.31696 0.32549 0.33039 Alpha virt. eigenvalues -- 0.33623 0.33975 0.34486 0.34780 0.35360 Alpha virt. eigenvalues -- 0.35498 0.36530 0.37648 0.37934 0.38628 Alpha virt. eigenvalues -- 0.39372 0.39983 0.40480 0.41339 0.41499 Alpha virt. eigenvalues -- 0.42203 0.42905 0.43249 0.43799 0.44143 Alpha virt. eigenvalues -- 0.44805 0.45767 0.46116 0.46808 0.47745 Alpha virt. eigenvalues -- 0.47906 0.48732 0.49154 0.50249 0.51213 Alpha virt. eigenvalues -- 0.51891 0.52662 0.54386 0.54490 0.54538 Alpha virt. eigenvalues -- 0.55394 0.56210 0.57402 0.58579 0.59698 Alpha virt. eigenvalues -- 0.60601 0.61055 0.61991 0.63112 0.64248 Alpha virt. eigenvalues -- 0.65340 0.65857 0.66264 0.67326 0.67900 Alpha virt. eigenvalues -- 0.69170 0.69899 0.70612 0.71016 0.71587 Alpha virt. eigenvalues -- 0.73213 0.73823 0.74504 0.74974 0.75149 Alpha virt. eigenvalues -- 0.76036 0.76232 0.77264 0.78656 0.79112 Alpha virt. eigenvalues -- 0.79960 0.80705 0.81200 0.82656 0.83321 Alpha virt. eigenvalues -- 0.84548 0.85509 0.86669 0.88397 0.89052 Alpha virt. eigenvalues -- 0.91445 0.94041 0.96181 0.97749 0.98392 Alpha virt. eigenvalues -- 0.99016 1.00354 1.01247 1.02860 1.04047 Alpha virt. eigenvalues -- 1.05410 1.07207 1.07447 1.08240 1.09729 Alpha virt. eigenvalues -- 1.10784 1.12247 1.13870 1.14172 1.15953 Alpha virt. eigenvalues -- 1.18928 1.20424 1.21574 1.22070 1.23573 Alpha virt. eigenvalues -- 1.24818 1.25139 1.26489 1.27123 1.27587 Alpha virt. eigenvalues -- 1.29545 1.31581 1.32483 1.33216 1.34350 Alpha virt. eigenvalues -- 1.34703 1.36796 1.38222 1.39037 1.41694 Alpha virt. eigenvalues -- 1.44117 1.45602 1.47133 1.48917 1.51567 Alpha virt. eigenvalues -- 1.53594 1.55626 1.55976 1.57062 1.58501 Alpha virt. eigenvalues -- 1.60669 1.63361 1.63633 1.64514 1.65343 Alpha virt. eigenvalues -- 1.65903 1.66731 1.68228 1.68744 1.69612 Alpha virt. eigenvalues -- 1.73244 1.75704 1.81598 1.83507 1.85895 Alpha virt. eigenvalues -- 1.87233 1.88227 1.89982 1.90649 1.92960 Alpha virt. eigenvalues -- 1.97317 2.00441 2.02222 2.06598 2.07692 Alpha virt. eigenvalues -- 2.11692 2.12227 2.15099 2.17600 2.18817 Alpha virt. eigenvalues -- 2.20480 2.24398 2.27282 2.28597 2.31332 Alpha virt. eigenvalues -- 2.35622 2.41474 2.44110 2.47949 2.51163 Alpha virt. eigenvalues -- 2.54676 2.58168 2.63508 2.66878 2.69915 Alpha virt. eigenvalues -- 2.72308 2.73538 2.76295 2.78839 2.80195 Alpha virt. eigenvalues -- 2.81193 2.82528 2.84305 2.85255 2.86599 Alpha virt. eigenvalues -- 2.87983 2.89181 2.90421 2.91056 2.93837 Alpha virt. eigenvalues -- 2.95787 2.96340 2.96883 2.98782 3.00488 Alpha virt. eigenvalues -- 3.01758 3.03757 3.04615 3.05698 3.06184 Alpha virt. eigenvalues -- 3.07066 3.07557 3.09970 3.11682 3.13299 Alpha virt. eigenvalues -- 3.14185 3.16285 3.18503 3.22523 3.23318 Alpha virt. eigenvalues -- 3.24427 3.25202 3.26152 3.27008 3.28477 Alpha virt. eigenvalues -- 3.30749 3.33003 3.33573 3.34793 3.36784 Alpha virt. eigenvalues -- 3.37530 3.40357 3.40868 3.43320 3.46614 Alpha virt. eigenvalues -- 3.47119 3.47902 3.48889 3.50702 3.51531 Alpha virt. eigenvalues -- 3.52079 3.52772 3.54380 3.54540 3.55721 Alpha virt. eigenvalues -- 3.57015 3.60687 3.61999 3.63848 3.66445 Alpha virt. eigenvalues -- 3.67966 3.69381 3.69959 3.72560 3.73733 Alpha virt. eigenvalues -- 3.73927 3.77073 3.79118 3.85650 3.88044 Alpha virt. eigenvalues -- 3.88698 3.90311 3.91178 3.92364 3.95077 Alpha virt. eigenvalues -- 3.96047 3.97701 3.98668 3.99539 4.01364 Alpha virt. eigenvalues -- 4.03376 4.06618 4.07843 4.09186 4.09720 Alpha virt. eigenvalues -- 4.10700 4.12330 4.13192 4.13880 4.15319 Alpha virt. eigenvalues -- 4.16612 4.18777 4.19089 4.20619 4.21024 Alpha virt. eigenvalues -- 4.25631 4.26499 4.27106 4.29819 4.34268 Alpha virt. eigenvalues -- 4.35907 4.37671 4.38492 4.42678 4.44095 Alpha virt. eigenvalues -- 4.47288 4.51955 4.53977 4.59626 4.61496 Alpha virt. eigenvalues -- 4.64137 4.66305 4.66782 4.68192 4.69907 Alpha virt. eigenvalues -- 4.71587 4.75538 4.76720 4.81874 4.83894 Alpha virt. eigenvalues -- 4.89589 4.91720 4.96367 4.98082 5.00482 Alpha virt. eigenvalues -- 5.04469 5.07695 5.09689 5.10046 5.12957 Alpha virt. eigenvalues -- 5.16261 5.19723 5.21889 5.23575 5.24430 Alpha virt. eigenvalues -- 5.28061 5.30497 5.31667 5.34649 5.36503 Alpha virt. eigenvalues -- 5.38833 5.40228 5.40824 5.45023 5.46739 Alpha virt. eigenvalues -- 5.50705 5.51930 5.57585 5.58378 5.61330 Alpha virt. eigenvalues -- 5.63922 5.67336 5.68887 5.70256 5.72688 Alpha virt. eigenvalues -- 5.85595 5.92884 6.13445 6.20808 6.26198 Alpha virt. eigenvalues -- 6.40255 6.44096 6.56946 6.67700 6.73731 Alpha virt. eigenvalues -- 6.79967 6.83885 6.86121 6.87084 6.94094 Alpha virt. eigenvalues -- 7.11153 7.22464 7.25100 7.50215 7.65009 Alpha virt. eigenvalues -- 23.19521 23.63016 23.72509 23.80232 23.90626 Alpha virt. eigenvalues -- 44.39999 44.58437 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.710381 -0.083649 -0.042524 -0.006858 -0.005437 -0.034733 2 C -0.083649 5.897548 -0.253177 -0.134505 -0.041154 0.053284 3 C -0.042524 -0.253177 6.028974 0.481075 0.453047 0.025305 4 H -0.006858 -0.134505 0.481075 0.517742 -0.041252 0.001180 5 H -0.005437 -0.041154 0.453047 -0.041252 0.524809 -0.006009 6 C -0.034733 0.053284 0.025305 0.001180 -0.006009 5.108206 7 O 0.002717 -0.012162 0.035164 0.013631 -0.000590 0.097565 8 H 0.080086 0.049278 -0.093467 -0.008358 0.004685 -0.012479 9 C -0.002839 0.012901 -0.017146 -0.004346 -0.000771 -0.036696 10 H 0.000070 -0.000059 -0.000068 0.000279 0.000011 -0.051320 11 H -0.000093 0.001254 -0.000232 -0.000976 -0.000076 -0.023534 12 H 0.000280 -0.000832 0.000855 0.000009 0.000033 -0.023514 13 C -0.029354 -0.033217 -0.063978 0.003278 -0.007631 -0.001572 14 H 0.008549 -0.062576 0.023451 0.000758 -0.002557 0.003145 15 H 0.006967 -0.017255 -0.045681 0.000977 -0.011855 -0.001126 16 H -0.012087 -0.045740 -0.014476 -0.000094 0.000487 -0.000326 17 H 0.038061 -0.013948 -0.050206 -0.005142 0.003469 0.305067 7 8 9 10 11 12 1 O 0.002717 0.080086 -0.002839 0.000070 -0.000093 0.000280 2 C -0.012162 0.049278 0.012901 -0.000059 0.001254 -0.000832 3 C 0.035164 -0.093467 -0.017146 -0.000068 -0.000232 0.000855 4 H 0.013631 -0.008358 -0.004346 0.000279 -0.000976 0.000009 5 H -0.000590 0.004685 -0.000771 0.000011 -0.000076 0.000033 6 C 0.097565 -0.012479 -0.036696 -0.051320 -0.023534 -0.023514 7 O 8.685773 -0.087110 -0.049944 -0.001809 0.001614 -0.010926 8 H -0.087110 0.649985 0.009284 0.000253 0.000100 0.000130 9 C -0.049944 0.009284 5.947862 0.412354 0.387603 0.386213 10 H -0.001809 0.000253 0.412354 0.357534 0.005641 0.020326 11 H 0.001614 0.000100 0.387603 0.005641 0.395026 0.010107 12 H -0.010926 0.000130 0.386213 0.020326 0.010107 0.344722 13 C 0.000245 -0.024494 -0.000582 0.000003 -0.000074 0.000046 14 H 0.000687 -0.007228 -0.000073 -0.000005 0.000018 -0.000017 15 H -0.000244 -0.003516 -0.000007 0.000003 -0.000015 0.000006 16 H -0.000133 0.006785 0.000014 0.000000 -0.000004 0.000000 17 H -0.039413 0.014372 -0.103728 -0.000178 -0.001111 -0.006258 13 14 15 16 17 1 O -0.029354 0.008549 0.006967 -0.012087 0.038061 2 C -0.033217 -0.062576 -0.017255 -0.045740 -0.013948 3 C -0.063978 0.023451 -0.045681 -0.014476 -0.050206 4 H 0.003278 0.000758 0.000977 -0.000094 -0.005142 5 H -0.007631 -0.002557 -0.011855 0.000487 0.003469 6 C -0.001572 0.003145 -0.001126 -0.000326 0.305067 7 O 0.000245 0.000687 -0.000244 -0.000133 -0.039413 8 H -0.024494 -0.007228 -0.003516 0.006785 0.014372 9 C -0.000582 -0.000073 -0.000007 0.000014 -0.103728 10 H 0.000003 -0.000005 0.000003 0.000000 -0.000178 11 H -0.000074 0.000018 -0.000015 -0.000004 -0.001111 12 H 0.000046 -0.000017 0.000006 0.000000 -0.006258 13 C 5.975309 0.415595 0.410899 0.422684 0.001467 14 H 0.415595 0.370000 0.008557 0.009090 -0.003934 15 H 0.410899 0.008557 0.366131 0.016500 0.000652 16 H 0.422684 0.009090 0.016500 0.355144 0.000700 17 H 0.001467 -0.003934 0.000652 0.000700 0.664074 Mulliken charges: 1 1 O -0.629536 2 C 0.684009 3 C -0.466917 4 H 0.182603 5 H 0.130790 6 C 0.597557 7 O -0.635065 8 H 0.421693 9 C -0.940101 10 H 0.256964 11 H 0.224752 12 H 0.278819 13 C -1.068625 14 H 0.236539 15 H 0.269006 16 H 0.261455 17 H 0.196056 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.207843 2 C 0.684009 3 C -0.153523 6 C 0.793613 7 O -0.635065 9 C -0.179567 13 C -0.301624 Electronic spatial extent (au): = 1186.2087 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4214 Y= -2.9353 Z= 1.7421 Tot= 4.1850 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9009 YY= -48.5266 ZZ= -44.3611 XY= -0.2027 XZ= -2.0615 YZ= 1.0230 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3619 YY= -5.2637 ZZ= -1.0982 XY= -0.2027 XZ= -2.0615 YZ= 1.0230 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.2463 YYY= -45.6733 ZZZ= 15.9550 XYY= 0.8666 XXY= -22.4382 XXZ= 13.8857 XZZ= -6.8651 YZZ= -12.8109 YYZ= 3.1145 XYZ= -3.9292 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1054.3584 YYYY= -262.7679 ZZZZ= -165.4699 XXXY= 52.6931 XXXZ= 0.0370 YYYX= 52.7380 YYYZ= 0.7512 ZZZX= 11.8619 ZZZY= -3.4150 XXYY= -248.2202 XXZZ= -218.5751 YYZZ= -71.4016 XXYZ= 3.4609 YYXZ= -6.5445 ZZXY= 17.1724 N-N= 2.961548887463D+02 E-N=-1.402794967076D+03 KE= 3.453081086719D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.796 5.526 86.648 6.421 2.171 84.651 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000022276 -0.000064883 0.000016851 2 6 0.000028869 0.000002420 -0.000002195 3 6 0.000086911 -0.000010939 -0.000008785 4 1 0.000066523 -0.000038060 -0.000010461 5 1 0.000115403 0.000031438 -0.000034510 6 6 -0.000065309 -0.000093179 -0.000036613 7 8 -0.000010359 -0.000089621 -0.000003611 8 1 -0.000011156 -0.000061127 0.000024461 9 6 -0.000042196 0.000025829 0.000027061 10 1 -0.000058342 0.000110550 0.000100325 11 1 -0.000221680 0.000123835 0.000014024 12 1 -0.000011228 0.000067200 0.000013281 13 6 0.000065656 0.000023644 0.000002151 14 1 0.000045985 -0.000014225 -0.000007701 15 1 0.000093222 0.000067130 -0.000012446 16 1 0.000006505 0.000050779 0.000034033 17 1 -0.000066530 -0.000130791 -0.000115864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221680 RMS 0.000065629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt171 Step number 1 out of a maximum of 40 Point Number: 78 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 7.79375 # OF POINTS ALONG THE PATH = 171 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.243979 1.356670 0.111713 2 6 0 1.568112 0.088107 -0.254056 3 6 0 0.919708 -0.609803 -1.186572 4 1 0 0.090651 -0.189791 -1.738790 5 1 0 1.233900 -1.615856 -1.417403 6 6 0 -1.758912 0.638826 0.302366 7 8 0 -1.489310 1.532952 -0.467197 8 1 0 0.396834 1.618816 -0.288252 9 6 0 -3.032045 -0.131070 0.282283 10 1 0 -3.698054 0.227353 -0.497135 11 1 0 -2.789471 -1.184227 0.122224 12 1 0 -3.510085 -0.064725 1.260904 13 6 0 2.738707 -0.416262 0.523090 14 1 0 2.513805 -0.395905 1.590340 15 1 0 2.993952 -1.430529 0.229086 16 1 0 3.600537 0.231922 0.358659 17 1 0 -1.022309 0.343522 1.068741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.359449 0.000000 3 C 2.378595 1.333077 0.000000 4 H 2.673213 2.112949 1.081059 0.000000 5 H 3.342785 2.090112 1.078954 1.855793 0.000000 6 C 3.093381 3.417893 3.309232 2.876423 4.122878 7 O 2.799479 3.388338 3.303372 2.661028 4.270100 8 H 0.972804 1.927727 2.459089 2.338561 3.526863 9 C 4.530657 4.636502 4.243003 3.720137 4.826159 10 H 5.105854 5.273612 4.743403 4.008740 5.344949 11 H 4.767074 4.555103 3.975037 3.570348 4.329465 12 H 5.093342 5.301561 5.090218 4.688188 5.664338 13 C 2.355150 1.492862 2.503829 3.489927 2.732945 14 H 2.621128 2.128473 3.209071 4.122773 3.488976 15 H 3.293123 2.138388 2.642000 3.720365 2.417241 16 H 2.622862 2.127640 3.206725 4.110527 3.488503 17 H 2.660532 2.919813 3.125171 3.066811 3.887230 6 7 8 9 10 6 C 0.000000 7 O 1.210112 0.000000 8 H 2.440584 1.896558 0.000000 9 C 1.487956 2.389712 3.891635 0.000000 10 H 2.137471 2.565937 4.329885 1.086060 0.000000 11 H 2.101911 3.069348 4.263576 1.092520 1.789326 12 H 2.116692 3.102005 4.527495 1.091157 1.792022 13 C 4.624988 4.759856 3.206897 5.782811 6.548816 14 H 4.581010 4.896822 3.474157 5.704174 6.582795 15 H 5.184334 5.419101 4.038708 6.164744 6.932453 16 H 5.375168 5.318012 3.550448 6.642947 7.348594 17 H 1.103232 1.997983 2.341318 2.209705 3.102431 11 12 13 14 15 11 H 0.000000 12 H 1.751902 0.000000 13 C 5.595643 6.302012 0.000000 14 H 5.558917 6.041974 1.090880 0.000000 15 H 5.789652 6.725516 1.086428 1.775951 0.000000 16 H 6.549320 7.173771 1.090839 1.758463 1.774395 17 H 2.520472 2.528364 3.875597 3.650057 4.470193 16 17 16 H 0.000000 17 H 4.678394 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8081619 1.1378479 1.0611580 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 296.0112424701 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.243979 1.356670 0.111713 2 C 2 1.9255 1.100 1.568112 0.088107 -0.254056 3 C 3 1.9255 1.100 0.919708 -0.609803 -1.186572 4 H 4 1.4430 1.100 0.090651 -0.189791 -1.738790 5 H 5 1.4430 1.100 1.233900 -1.615856 -1.417403 6 C 6 1.9255 1.100 -1.758912 0.638826 0.302366 7 O 7 1.7500 1.100 -1.489310 1.532952 -0.467197 8 H 8 1.4430 1.100 0.396834 1.618816 -0.288252 9 C 9 1.9255 1.100 -3.032045 -0.131070 0.282283 10 H 10 1.4430 1.100 -3.698054 0.227353 -0.497135 11 H 11 1.4430 1.100 -2.789471 -1.184227 0.122224 12 H 12 1.4430 1.100 -3.510085 -0.064725 1.260904 13 C 13 1.9255 1.100 2.738707 -0.416262 0.523090 14 H 14 1.4430 1.100 2.513805 -0.395905 1.590340 15 H 15 1.4430 1.100 2.993952 -1.430529 0.229086 16 H 16 1.4430 1.100 3.600537 0.231922 0.358659 17 H 17 1.4430 1.100 -1.022309 0.343522 1.068741 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.67D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000552 -0.002882 -0.000055 Rot= 1.000000 0.000095 0.000257 -0.000209 Ang= 0.04 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5981232. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1405. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1405 1003. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1405. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 1383 885. Error on total polarization charges = 0.01192 SCF Done: E(RM062X) = -346.967119904 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10610041D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64842 -19.64359 -10.64684 -10.60101 -10.54612 Alpha occ. eigenvalues -- -10.53163 -10.51379 -1.19756 -1.17473 -0.87655 Alpha occ. eigenvalues -- -0.85844 -0.78641 -0.67894 -0.67212 -0.58379 Alpha occ. eigenvalues -- -0.56174 -0.54155 -0.53170 -0.52292 -0.50952 Alpha occ. eigenvalues -- -0.47197 -0.46119 -0.44956 -0.44113 -0.43313 Alpha occ. eigenvalues -- -0.42193 -0.35356 -0.28942 Alpha virt. eigenvalues -- 0.00030 0.01342 0.02950 0.03764 0.03832 Alpha virt. eigenvalues -- 0.05577 0.05801 0.06736 0.07436 0.08003 Alpha virt. eigenvalues -- 0.08888 0.09104 0.10202 0.11202 0.11896 Alpha virt. eigenvalues -- 0.12759 0.13815 0.14252 0.15212 0.15666 Alpha virt. eigenvalues -- 0.16096 0.16759 0.17460 0.17871 0.18542 Alpha virt. eigenvalues -- 0.20080 0.20799 0.21637 0.22450 0.23435 Alpha virt. eigenvalues -- 0.23559 0.24235 0.24900 0.25554 0.26017 Alpha virt. eigenvalues -- 0.26180 0.26935 0.27125 0.27563 0.27898 Alpha virt. eigenvalues -- 0.28013 0.29030 0.29765 0.29989 0.30419 Alpha virt. eigenvalues -- 0.30869 0.31129 0.31674 0.32538 0.33068 Alpha virt. eigenvalues -- 0.33605 0.33976 0.34471 0.34767 0.35341 Alpha virt. eigenvalues -- 0.35468 0.36519 0.37687 0.37943 0.38614 Alpha virt. eigenvalues -- 0.39351 0.39934 0.40462 0.41346 0.41563 Alpha virt. eigenvalues -- 0.42173 0.42889 0.43205 0.43797 0.44149 Alpha virt. eigenvalues -- 0.44760 0.45700 0.46109 0.46822 0.47752 Alpha virt. eigenvalues -- 0.47883 0.48718 0.49119 0.50227 0.51240 Alpha virt. eigenvalues -- 0.51907 0.52616 0.54413 0.54441 0.54564 Alpha virt. eigenvalues -- 0.55415 0.56287 0.57407 0.58545 0.59673 Alpha virt. eigenvalues -- 0.60604 0.61071 0.61926 0.63106 0.64229 Alpha virt. eigenvalues -- 0.65333 0.65892 0.66318 0.67274 0.67957 Alpha virt. eigenvalues -- 0.69155 0.69952 0.70585 0.71015 0.71576 Alpha virt. eigenvalues -- 0.73215 0.73848 0.74462 0.74949 0.75130 Alpha virt. eigenvalues -- 0.76041 0.76268 0.77224 0.78669 0.79071 Alpha virt. eigenvalues -- 0.79859 0.80626 0.81191 0.82686 0.83329 Alpha virt. eigenvalues -- 0.84601 0.85397 0.86535 0.88416 0.89082 Alpha virt. eigenvalues -- 0.91471 0.94107 0.96312 0.97743 0.98310 Alpha virt. eigenvalues -- 0.99000 1.00350 1.01246 1.02876 1.04093 Alpha virt. eigenvalues -- 1.05327 1.07263 1.07443 1.08189 1.09676 Alpha virt. eigenvalues -- 1.10797 1.12158 1.13812 1.14226 1.15928 Alpha virt. eigenvalues -- 1.18874 1.20434 1.21583 1.22109 1.23587 Alpha virt. eigenvalues -- 1.24806 1.25100 1.26469 1.27079 1.27562 Alpha virt. eigenvalues -- 1.29481 1.31565 1.32435 1.33242 1.34357 Alpha virt. eigenvalues -- 1.34724 1.36763 1.38269 1.39002 1.41671 Alpha virt. eigenvalues -- 1.44129 1.45568 1.47060 1.48881 1.51626 Alpha virt. eigenvalues -- 1.53594 1.55643 1.55947 1.57074 1.58499 Alpha virt. eigenvalues -- 1.60664 1.63365 1.63592 1.64513 1.65298 Alpha virt. eigenvalues -- 1.65903 1.66736 1.68313 1.68788 1.69590 Alpha virt. eigenvalues -- 1.73239 1.75743 1.81537 1.83501 1.85860 Alpha virt. eigenvalues -- 1.87213 1.88133 1.90013 1.90635 1.92919 Alpha virt. eigenvalues -- 1.97111 2.00387 2.02218 2.06529 2.07722 Alpha virt. eigenvalues -- 2.11640 2.12243 2.15096 2.17626 2.18848 Alpha virt. eigenvalues -- 2.20421 2.24266 2.27432 2.28644 2.31329 Alpha virt. eigenvalues -- 2.35588 2.41486 2.44132 2.47959 2.51215 Alpha virt. eigenvalues -- 2.54664 2.58180 2.63538 2.66913 2.69945 Alpha virt. eigenvalues -- 2.72241 2.73570 2.76211 2.78830 2.80192 Alpha virt. eigenvalues -- 2.81225 2.82544 2.84295 2.85309 2.86599 Alpha virt. eigenvalues -- 2.87978 2.89186 2.90363 2.91069 2.93811 Alpha virt. eigenvalues -- 2.95738 2.96274 2.96926 2.98761 3.00469 Alpha virt. eigenvalues -- 3.01752 3.03827 3.04649 3.05659 3.06134 Alpha virt. eigenvalues -- 3.07020 3.07486 3.10011 3.11673 3.13314 Alpha virt. eigenvalues -- 3.14108 3.16275 3.18319 3.22553 3.23302 Alpha virt. eigenvalues -- 3.24398 3.25193 3.26167 3.26938 3.28474 Alpha virt. eigenvalues -- 3.30772 3.32994 3.33477 3.34739 3.36782 Alpha virt. eigenvalues -- 3.37528 3.40332 3.40861 3.43316 3.46554 Alpha virt. eigenvalues -- 3.47035 3.47887 3.48882 3.50721 3.51528 Alpha virt. eigenvalues -- 3.52050 3.52746 3.54353 3.54520 3.55710 Alpha virt. eigenvalues -- 3.56965 3.60630 3.61975 3.63952 3.66431 Alpha virt. eigenvalues -- 3.67998 3.69480 3.69956 3.72586 3.73677 Alpha virt. eigenvalues -- 3.73891 3.77100 3.79091 3.85644 3.88010 Alpha virt. eigenvalues -- 3.88667 3.90286 3.91141 3.92357 3.95055 Alpha virt. eigenvalues -- 3.96064 3.97636 3.98698 3.99486 4.01356 Alpha virt. eigenvalues -- 4.03376 4.06550 4.07765 4.09195 4.09728 Alpha virt. eigenvalues -- 4.10650 4.12284 4.13179 4.13840 4.15257 Alpha virt. eigenvalues -- 4.16628 4.18735 4.19127 4.20626 4.21045 Alpha virt. eigenvalues -- 4.25601 4.26453 4.27105 4.29761 4.34308 Alpha virt. eigenvalues -- 4.35926 4.37662 4.38443 4.42797 4.44142 Alpha virt. eigenvalues -- 4.47313 4.51951 4.53987 4.59662 4.61455 Alpha virt. eigenvalues -- 4.64187 4.66238 4.66761 4.68176 4.69852 Alpha virt. eigenvalues -- 4.71590 4.75551 4.76754 4.81887 4.83857 Alpha virt. eigenvalues -- 4.89598 4.91775 4.96395 4.98048 5.00498 Alpha virt. eigenvalues -- 5.04488 5.07590 5.09684 5.10049 5.12941 Alpha virt. eigenvalues -- 5.16245 5.19718 5.21973 5.23577 5.24507 Alpha virt. eigenvalues -- 5.28063 5.30524 5.31653 5.34643 5.36420 Alpha virt. eigenvalues -- 5.38821 5.40241 5.40850 5.45045 5.46872 Alpha virt. eigenvalues -- 5.50727 5.51896 5.57553 5.58376 5.61318 Alpha virt. eigenvalues -- 5.63921 5.67360 5.68886 5.70192 5.72704 Alpha virt. eigenvalues -- 5.85642 5.92904 6.13431 6.20773 6.26210 Alpha virt. eigenvalues -- 6.40252 6.44162 6.56739 6.67704 6.73750 Alpha virt. eigenvalues -- 6.80124 6.83889 6.86117 6.87084 6.94099 Alpha virt. eigenvalues -- 7.11224 7.22476 7.25136 7.50302 7.65040 Alpha virt. eigenvalues -- 23.19514 23.62947 23.72483 23.80202 23.90606 Alpha virt. eigenvalues -- 44.39937 44.58460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.710002 -0.082448 -0.042855 -0.006484 -0.005376 -0.034961 2 C -0.082448 5.896316 -0.250148 -0.137467 -0.041388 0.053671 3 C -0.042855 -0.250148 6.021680 0.484187 0.453042 0.024994 4 H -0.006484 -0.137467 0.484187 0.520885 -0.042177 0.001507 5 H -0.005376 -0.041388 0.453042 -0.042177 0.525314 -0.006146 6 C -0.034961 0.053671 0.024994 0.001507 -0.006146 5.100566 7 O 0.002573 -0.013434 0.036321 0.013659 -0.000568 0.098959 8 H 0.079692 0.048724 -0.093314 -0.008726 0.004724 -0.013642 9 C -0.002851 0.012794 -0.016375 -0.004134 -0.000812 -0.034751 10 H 0.000073 -0.000022 -0.000097 0.000254 0.000009 -0.052227 11 H -0.000081 0.001127 -0.000158 -0.000913 -0.000070 -0.023373 12 H 0.000276 -0.000816 0.000832 0.000005 0.000033 -0.023156 13 C -0.030001 -0.031744 -0.064642 0.003212 -0.007584 -0.001155 14 H 0.008515 -0.062418 0.023317 0.000810 -0.002540 0.003215 15 H 0.006939 -0.017069 -0.045681 0.000996 -0.011843 -0.001106 16 H -0.011910 -0.046143 -0.014302 -0.000130 0.000470 -0.000354 17 H 0.038422 -0.013483 -0.051410 -0.005770 0.003585 0.304259 7 8 9 10 11 12 1 O 0.002573 0.079692 -0.002851 0.000073 -0.000081 0.000276 2 C -0.013434 0.048724 0.012794 -0.000022 0.001127 -0.000816 3 C 0.036321 -0.093314 -0.016375 -0.000097 -0.000158 0.000832 4 H 0.013659 -0.008726 -0.004134 0.000254 -0.000913 0.000005 5 H -0.000568 0.004724 -0.000812 0.000009 -0.000070 0.000033 6 C 0.098959 -0.013642 -0.034751 -0.052227 -0.023373 -0.023156 7 O 8.687102 -0.088450 -0.050658 -0.001136 0.001418 -0.011042 8 H -0.088450 0.651558 0.009063 0.000239 0.000111 0.000155 9 C -0.050658 0.009063 5.947129 0.413168 0.388034 0.386624 10 H -0.001136 0.000239 0.413168 0.357845 0.005619 0.019865 11 H 0.001418 0.000111 0.388034 0.005619 0.393444 0.010269 12 H -0.011042 0.000155 0.386624 0.019865 0.010269 0.345576 13 C 0.000104 -0.024281 -0.000534 0.000003 -0.000066 0.000043 14 H 0.000689 -0.007268 -0.000063 -0.000004 0.000016 -0.000016 15 H -0.000243 -0.003530 -0.000009 0.000003 -0.000013 0.000006 16 H -0.000125 0.006775 0.000013 0.000000 -0.000004 0.000001 17 H -0.039716 0.015517 -0.104181 -0.000292 -0.001068 -0.006600 13 14 15 16 17 1 O -0.030001 0.008515 0.006939 -0.011910 0.038422 2 C -0.031744 -0.062418 -0.017069 -0.046143 -0.013483 3 C -0.064642 0.023317 -0.045681 -0.014302 -0.051410 4 H 0.003212 0.000810 0.000996 -0.000130 -0.005770 5 H -0.007584 -0.002540 -0.011843 0.000470 0.003585 6 C -0.001155 0.003215 -0.001106 -0.000354 0.304259 7 O 0.000104 0.000689 -0.000243 -0.000125 -0.039716 8 H -0.024281 -0.007268 -0.003530 0.006775 0.015517 9 C -0.000534 -0.000063 -0.000009 0.000013 -0.104181 10 H 0.000003 -0.000004 0.000003 0.000000 -0.000292 11 H -0.000066 0.000016 -0.000013 -0.000004 -0.001068 12 H 0.000043 -0.000016 0.000006 0.000001 -0.006600 13 C 5.975277 0.415518 0.410655 0.422923 0.001243 14 H 0.415518 0.369887 0.008565 0.009133 -0.003993 15 H 0.410655 0.008565 0.366224 0.016476 0.000641 16 H 0.422923 0.009133 0.016476 0.355100 0.000703 17 H 0.001243 -0.003993 0.000641 0.000703 0.669606 Mulliken charges: 1 1 O -0.629524 2 C 0.683948 3 C -0.465394 4 H 0.180284 5 H 0.131326 6 C 0.603701 7 O -0.635454 8 H 0.422652 9 C -0.942457 10 H 0.256699 11 H 0.225707 12 H 0.277945 13 C -1.068971 14 H 0.236637 15 H 0.268992 16 H 0.261375 17 H 0.192536 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.206872 2 C 0.683948 3 C -0.153785 6 C 0.796237 7 O -0.635454 9 C -0.182107 13 C -0.301967 Electronic spatial extent (au): = 1189.5209 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4424 Y= -2.9283 Z= 1.7402 Tot= 4.1915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7989 YY= -48.5106 ZZ= -44.3780 XY= -0.2131 XZ= -2.0706 YZ= 1.0185 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4303 YY= -5.2814 ZZ= -1.1488 XY= -0.2131 XZ= -2.0706 YZ= 1.0185 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.5445 YYY= -45.3876 ZZZ= 15.9723 XYY= 0.7923 XXY= -22.3198 XXZ= 13.9265 XZZ= -6.8863 YZZ= -12.7983 YYZ= 3.1049 XYZ= -3.9054 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1059.4372 YYYY= -261.0036 ZZZZ= -165.7839 XXXY= 52.7848 XXXZ= 0.3093 YYYX= 52.9043 YYYZ= 0.6280 ZZZX= 12.0404 ZZZY= -3.5092 XXYY= -248.6058 XXZZ= -219.7299 YYZZ= -71.1726 XXYZ= 3.4605 YYXZ= -6.4600 ZZXY= 17.1769 N-N= 2.960112424701D+02 E-N=-1.402509676216D+03 KE= 3.453081326202D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.781 5.489 86.590 6.358 2.203 84.692 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000022082 -0.000064697 0.000017223 2 6 0.000029787 0.000002319 -0.000000257 3 6 0.000083932 -0.000012926 -0.000009448 4 1 0.000065325 -0.000039283 -0.000007800 5 1 0.000112952 0.000030993 -0.000033271 6 6 -0.000068467 -0.000090644 -0.000039266 7 8 -0.000011761 -0.000090131 -0.000003990 8 1 -0.000010617 -0.000061320 0.000025034 9 6 -0.000040212 0.000026942 0.000029481 10 1 -0.000057400 0.000109907 0.000095709 11 1 -0.000217658 0.000122959 0.000015750 12 1 -0.000009546 0.000068211 0.000011341 13 6 0.000065347 0.000023953 0.000000214 14 1 0.000047554 -0.000014159 -0.000007146 15 1 0.000092842 0.000067213 -0.000013454 16 1 0.000006518 0.000050272 0.000032205 17 1 -0.000066516 -0.000129610 -0.000112325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217658 RMS 0.000064863 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt172 Step number 1 out of a maximum of 40 Point Number: 79 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 7.89367 # OF POINTS ALONG THE PATH = 172 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.241366 1.352699 0.115829 2 6 0 1.572844 0.087074 -0.253397 3 6 0 0.929038 -0.611434 -1.188629 4 1 0 0.098113 -0.194104 -1.740090 5 1 0 1.248768 -1.615077 -1.422324 6 6 0 -1.762630 0.631617 0.298478 7 8 0 -1.489049 1.525017 -0.470541 8 1 0 0.393849 1.611820 -0.285586 9 6 0 -3.043795 -0.124948 0.285107 10 1 0 -3.710986 0.241874 -0.489361 11 1 0 -2.813573 -1.180361 0.121916 12 1 0 -3.514780 -0.055046 1.266921 13 6 0 2.745370 -0.413342 0.523406 14 1 0 2.519206 -0.397584 1.590469 15 1 0 3.006444 -1.425287 0.226523 16 1 0 3.603848 0.240029 0.361982 17 1 0 -1.024035 0.327054 1.059298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.359416 0.000000 3 C 2.378440 1.333064 0.000000 4 H 2.672837 2.112853 1.081068 0.000000 5 H 3.342703 2.090152 1.078953 1.855841 0.000000 6 C 3.094723 3.424395 3.316887 2.880961 4.132471 7 O 2.797979 3.389693 3.305634 2.661994 4.273374 8 H 0.972914 1.927671 2.458612 2.337606 3.526461 9 C 4.535935 4.652773 4.265205 3.738688 4.854061 10 H 5.111358 5.291361 4.769375 4.032820 5.377532 11 H 4.781104 4.581256 4.006038 3.594118 4.367639 12 H 5.091924 5.311825 5.107526 4.702600 5.688333 13 C 2.355217 1.492868 2.503870 3.489906 2.733103 14 H 2.621246 2.128459 3.209012 4.122586 3.489015 15 H 3.293169 2.138403 2.642088 3.720452 2.417466 16 H 2.622966 2.127690 3.206867 4.110639 3.488778 17 H 2.659722 2.919681 3.122248 3.060620 3.885352 6 7 8 9 10 6 C 0.000000 7 O 1.210125 0.000000 8 H 2.439740 1.893951 0.000000 9 C 1.487936 2.389692 3.893514 0.000000 10 H 2.137447 2.565895 4.332199 1.086049 0.000000 11 H 2.102122 3.069925 4.271989 1.092487 1.789346 12 H 2.116464 3.101445 4.523948 1.091179 1.791978 13 C 4.632990 4.761876 3.207085 5.801240 6.568069 14 H 4.589403 4.900027 3.474828 5.720602 6.599234 15 H 5.194237 5.422144 4.038803 6.188676 6.958145 16 H 5.381121 5.318072 3.550387 6.658099 7.364210 17 H 1.103236 1.997939 2.338745 2.209776 3.102468 11 12 13 14 15 11 H 0.000000 12 H 1.751873 0.000000 13 C 5.625954 6.314322 0.000000 14 H 5.586405 6.052356 1.090881 0.000000 15 H 5.826107 6.744357 1.086432 1.775929 0.000000 16 H 6.577114 7.181981 1.090842 1.758459 1.774407 17 H 2.520602 2.528423 3.878631 3.655380 4.473139 16 17 16 H 0.000000 17 H 4.680932 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8301207 1.1321257 1.0576679 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 295.8665081732 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.241366 1.352699 0.115829 2 C 2 1.9255 1.100 1.572844 0.087074 -0.253397 3 C 3 1.9255 1.100 0.929038 -0.611434 -1.188629 4 H 4 1.4430 1.100 0.098113 -0.194104 -1.740090 5 H 5 1.4430 1.100 1.248768 -1.615077 -1.422324 6 C 6 1.9255 1.100 -1.762630 0.631617 0.298478 7 O 7 1.7500 1.100 -1.489049 1.525017 -0.470541 8 H 8 1.4430 1.100 0.393849 1.611820 -0.285586 9 C 9 1.9255 1.100 -3.043795 -0.124948 0.285107 10 H 10 1.4430 1.100 -3.710986 0.241874 -0.489361 11 H 11 1.4430 1.100 -2.813573 -1.180361 0.121916 12 H 12 1.4430 1.100 -3.514780 -0.055046 1.266921 13 C 13 1.9255 1.100 2.745370 -0.413342 0.523406 14 H 14 1.4430 1.100 2.519206 -0.397584 1.590469 15 H 15 1.4430 1.100 3.006444 -1.425287 0.226523 16 H 16 1.4430 1.100 3.603848 0.240029 0.361982 17 H 17 1.4430 1.100 -1.024035 0.327054 1.059298 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.67D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000507 -0.002926 -0.000043 Rot= 1.000000 0.000119 0.000255 -0.000202 Ang= 0.04 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5998188. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1405. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1407 1005. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 1405. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1398 1139. Error on total polarization charges = 0.01192 SCF Done: E(RM062X) = -346.967162422 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.97829789D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 8.66D-02 6.01D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 5.07D-03 1.07D-02. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 1.61D-04 2.86D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 1.80D-06 1.88D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 1.25D-08 1.09D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 6.29D-11 8.31D-07. 39 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 2.66D-13 4.67D-08. 2 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 1.06D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 329 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64858 -19.64345 -10.64692 -10.60092 -10.54616 Alpha occ. eigenvalues -- -10.53160 -10.51370 -1.19767 -1.17462 -0.87647 Alpha occ. eigenvalues -- -0.85851 -0.78635 -0.67902 -0.67205 -0.58389 Alpha occ. eigenvalues -- -0.56167 -0.54141 -0.53179 -0.52298 -0.50949 Alpha occ. eigenvalues -- -0.47202 -0.46112 -0.44957 -0.44101 -0.43313 Alpha occ. eigenvalues -- -0.42196 -0.35367 -0.28932 Alpha virt. eigenvalues -- 0.00027 0.01339 0.02947 0.03771 0.03837 Alpha virt. eigenvalues -- 0.05562 0.05800 0.06759 0.07430 0.08005 Alpha virt. eigenvalues -- 0.08906 0.09100 0.10198 0.11191 0.11904 Alpha virt. eigenvalues -- 0.12719 0.13846 0.14235 0.15221 0.15657 Alpha virt. eigenvalues -- 0.16117 0.16793 0.17441 0.17848 0.18572 Alpha virt. eigenvalues -- 0.20036 0.20839 0.21619 0.22487 0.23427 Alpha virt. eigenvalues -- 0.23522 0.24221 0.24936 0.25548 0.26039 Alpha virt. eigenvalues -- 0.26157 0.26928 0.27088 0.27550 0.27902 Alpha virt. eigenvalues -- 0.27986 0.29017 0.29730 0.29962 0.30418 Alpha virt. eigenvalues -- 0.30860 0.31151 0.31652 0.32528 0.33094 Alpha virt. eigenvalues -- 0.33584 0.33982 0.34453 0.34756 0.35321 Alpha virt. eigenvalues -- 0.35439 0.36507 0.37718 0.37953 0.38598 Alpha virt. eigenvalues -- 0.39334 0.39887 0.40444 0.41354 0.41628 Alpha virt. eigenvalues -- 0.42144 0.42872 0.43166 0.43791 0.44160 Alpha virt. eigenvalues -- 0.44710 0.45630 0.46106 0.46835 0.47745 Alpha virt. eigenvalues -- 0.47873 0.48705 0.49086 0.50204 0.51267 Alpha virt. eigenvalues -- 0.51929 0.52572 0.54365 0.54462 0.54592 Alpha virt. eigenvalues -- 0.55434 0.56360 0.57420 0.58508 0.59638 Alpha virt. eigenvalues -- 0.60600 0.61105 0.61871 0.63103 0.64209 Alpha virt. eigenvalues -- 0.65328 0.65912 0.66361 0.67227 0.68027 Alpha virt. eigenvalues -- 0.69140 0.70001 0.70567 0.71009 0.71567 Alpha virt. eigenvalues -- 0.73217 0.73871 0.74425 0.74916 0.75118 Alpha virt. eigenvalues -- 0.76044 0.76306 0.77185 0.78680 0.79022 Alpha virt. eigenvalues -- 0.79756 0.80560 0.81180 0.82713 0.83339 Alpha virt. eigenvalues -- 0.84653 0.85292 0.86398 0.88435 0.89123 Alpha virt. eigenvalues -- 0.91498 0.94159 0.96439 0.97739 0.98210 Alpha virt. eigenvalues -- 0.99005 1.00347 1.01246 1.02881 1.04150 Alpha virt. eigenvalues -- 1.05245 1.07292 1.07465 1.08132 1.09621 Alpha virt. eigenvalues -- 1.10811 1.12064 1.13748 1.14291 1.15901 Alpha virt. eigenvalues -- 1.18825 1.20440 1.21592 1.22144 1.23603 Alpha virt. eigenvalues -- 1.24790 1.25065 1.26451 1.27033 1.27545 Alpha virt. eigenvalues -- 1.29421 1.31539 1.32357 1.33294 1.34357 Alpha virt. eigenvalues -- 1.34749 1.36734 1.38319 1.38971 1.41648 Alpha virt. eigenvalues -- 1.44125 1.45530 1.46977 1.48859 1.51685 Alpha virt. eigenvalues -- 1.53602 1.55652 1.55924 1.57100 1.58502 Alpha virt. eigenvalues -- 1.60667 1.63362 1.63561 1.64512 1.65248 Alpha virt. eigenvalues -- 1.65904 1.66736 1.68387 1.68841 1.69568 Alpha virt. eigenvalues -- 1.73223 1.75789 1.81486 1.83495 1.85828 Alpha virt. eigenvalues -- 1.87190 1.88041 1.90033 1.90619 1.92893 Alpha virt. eigenvalues -- 1.96907 2.00334 2.02218 2.06465 2.07752 Alpha virt. eigenvalues -- 2.11573 2.12263 2.15083 2.17665 2.18878 Alpha virt. eigenvalues -- 2.20364 2.24136 2.27571 2.28694 2.31324 Alpha virt. eigenvalues -- 2.35557 2.41493 2.44156 2.47971 2.51269 Alpha virt. eigenvalues -- 2.54658 2.58190 2.63565 2.66948 2.69978 Alpha virt. eigenvalues -- 2.72174 2.73606 2.76129 2.78825 2.80188 Alpha virt. eigenvalues -- 2.81255 2.82561 2.84283 2.85364 2.86598 Alpha virt. eigenvalues -- 2.87974 2.89191 2.90308 2.91086 2.93783 Alpha virt. eigenvalues -- 2.95681 2.96201 2.96977 2.98738 3.00455 Alpha virt. eigenvalues -- 3.01744 3.03896 3.04682 3.05619 3.06083 Alpha virt. eigenvalues -- 3.06935 3.07459 3.10053 3.11659 3.13330 Alpha virt. eigenvalues -- 3.14028 3.16268 3.18131 3.22578 3.23281 Alpha virt. eigenvalues -- 3.24371 3.25180 3.26180 3.26872 3.28470 Alpha virt. eigenvalues -- 3.30797 3.32979 3.33384 3.34680 3.36775 Alpha virt. eigenvalues -- 3.37525 3.40300 3.40857 3.43313 3.46491 Alpha virt. eigenvalues -- 3.46952 3.47871 3.48871 3.50735 3.51522 Alpha virt. eigenvalues -- 3.52024 3.52725 3.54326 3.54502 3.55697 Alpha virt. eigenvalues -- 3.56913 3.60576 3.61953 3.64051 3.66412 Alpha virt. eigenvalues -- 3.68028 3.69572 3.69961 3.72611 3.73616 Alpha virt. eigenvalues -- 3.73866 3.77128 3.79063 3.85638 3.87974 Alpha virt. eigenvalues -- 3.88640 3.90261 3.91102 3.92349 3.95026 Alpha virt. eigenvalues -- 3.96088 3.97574 3.98726 3.99439 4.01355 Alpha virt. eigenvalues -- 4.03377 4.06470 4.07684 4.09206 4.09732 Alpha virt. eigenvalues -- 4.10600 4.12240 4.13166 4.13800 4.15199 Alpha virt. eigenvalues -- 4.16645 4.18692 4.19165 4.20636 4.21065 Alpha virt. eigenvalues -- 4.25571 4.26395 4.27118 4.29704 4.34351 Alpha virt. eigenvalues -- 4.35942 4.37654 4.38387 4.42906 4.44201 Alpha virt. eigenvalues -- 4.47340 4.51945 4.53996 4.59698 4.61416 Alpha virt. eigenvalues -- 4.64237 4.66167 4.66740 4.68161 4.69797 Alpha virt. eigenvalues -- 4.71593 4.75565 4.76789 4.81900 4.83818 Alpha virt. eigenvalues -- 4.89609 4.91830 4.96421 4.98012 5.00517 Alpha virt. eigenvalues -- 5.04508 5.07487 5.09678 5.10052 5.12926 Alpha virt. eigenvalues -- 5.16233 5.19712 5.22053 5.23579 5.24594 Alpha virt. eigenvalues -- 5.28065 5.30549 5.31638 5.34637 5.36330 Alpha virt. eigenvalues -- 5.38806 5.40253 5.40873 5.45068 5.47013 Alpha virt. eigenvalues -- 5.50748 5.51866 5.57522 5.58376 5.61304 Alpha virt. eigenvalues -- 5.63920 5.67383 5.68884 5.70128 5.72721 Alpha virt. eigenvalues -- 5.85689 5.92923 6.13414 6.20741 6.26221 Alpha virt. eigenvalues -- 6.40251 6.44230 6.56534 6.67707 6.73766 Alpha virt. eigenvalues -- 6.80273 6.83890 6.86109 6.87086 6.94105 Alpha virt. eigenvalues -- 7.11295 7.22487 7.25172 7.50389 7.65073 Alpha virt. eigenvalues -- 23.19502 23.62876 23.72455 23.80177 23.90584 Alpha virt. eigenvalues -- 44.39876 44.58479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.709613 -0.081180 -0.043238 -0.006109 -0.005308 -0.035142 2 C -0.081180 5.894299 -0.246492 -0.140327 -0.041646 0.053921 3 C -0.043238 -0.246492 6.013850 0.487142 0.453151 0.024758 4 H -0.006109 -0.140327 0.487142 0.524053 -0.043094 0.001836 5 H -0.005308 -0.041646 0.453151 -0.043094 0.525743 -0.006278 6 C -0.035142 0.053921 0.024758 0.001836 -0.006278 5.092881 7 O 0.002430 -0.014664 0.037409 0.013693 -0.000543 0.100310 8 H 0.079282 0.048109 -0.093079 -0.009115 0.004757 -0.014824 9 C -0.002860 0.012653 -0.015586 -0.003920 -0.000851 -0.032802 10 H 0.000075 0.000014 -0.000122 0.000233 0.000007 -0.053201 11 H -0.000069 0.001006 -0.000103 -0.000859 -0.000062 -0.023205 12 H 0.000272 -0.000799 0.000810 0.000002 0.000032 -0.022777 13 C -0.030628 -0.030286 -0.065396 0.003150 -0.007548 -0.000743 14 H 0.008477 -0.062250 0.023176 0.000861 -0.002519 0.003280 15 H 0.006914 -0.016899 -0.045673 0.001015 -0.011833 -0.001086 16 H -0.011736 -0.046537 -0.014127 -0.000165 0.000451 -0.000379 17 H 0.038723 -0.012943 -0.052553 -0.006407 0.003690 0.303562 7 8 9 10 11 12 1 O 0.002430 0.079282 -0.002860 0.000075 -0.000069 0.000272 2 C -0.014664 0.048109 0.012653 0.000014 0.001006 -0.000799 3 C 0.037409 -0.093079 -0.015586 -0.000122 -0.000103 0.000810 4 H 0.013693 -0.009115 -0.003920 0.000233 -0.000859 0.000002 5 H -0.000543 0.004757 -0.000851 0.000007 -0.000062 0.000032 6 C 0.100310 -0.014824 -0.032802 -0.053201 -0.023205 -0.022777 7 O 8.688409 -0.089753 -0.051367 -0.000445 0.001209 -0.011155 8 H -0.089753 0.653136 0.008831 0.000221 0.000126 0.000180 9 C -0.051367 0.008831 5.946504 0.414076 0.388419 0.387015 10 H -0.000445 0.000221 0.414076 0.358193 0.005584 0.019387 11 H 0.001209 0.000126 0.388419 0.005584 0.391880 0.010439 12 H -0.011155 0.000180 0.387015 0.019387 0.010439 0.346361 13 C -0.000047 -0.024071 -0.000487 0.000002 -0.000059 0.000040 14 H 0.000690 -0.007302 -0.000053 -0.000004 0.000014 -0.000016 15 H -0.000243 -0.003546 -0.000010 0.000003 -0.000012 0.000005 16 H -0.000116 0.006765 0.000011 0.000000 -0.000004 0.000001 17 H -0.039975 0.016664 -0.104611 -0.000415 -0.001026 -0.006952 13 14 15 16 17 1 O -0.030628 0.008477 0.006914 -0.011736 0.038723 2 C -0.030286 -0.062250 -0.016899 -0.046537 -0.012943 3 C -0.065396 0.023176 -0.045673 -0.014127 -0.052553 4 H 0.003150 0.000861 0.001015 -0.000165 -0.006407 5 H -0.007548 -0.002519 -0.011833 0.000451 0.003690 6 C -0.000743 0.003280 -0.001086 -0.000379 0.303562 7 O -0.000047 0.000690 -0.000243 -0.000116 -0.039975 8 H -0.024071 -0.007302 -0.003546 0.006765 0.016664 9 C -0.000487 -0.000053 -0.000010 0.000011 -0.104611 10 H 0.000002 -0.000004 0.000003 0.000000 -0.000415 11 H -0.000059 0.000014 -0.000012 -0.000004 -0.001026 12 H 0.000040 -0.000016 0.000005 0.000001 -0.006952 13 C 5.975448 0.415430 0.410432 0.423139 0.001027 14 H 0.415430 0.369751 0.008581 0.009184 -0.004043 15 H 0.410432 0.008581 0.366304 0.016446 0.000629 16 H 0.423139 0.009184 0.016446 0.355057 0.000705 17 H 0.001027 -0.004043 0.000629 0.000705 0.674943 Mulliken charges: 1 1 O -0.629520 2 C 0.684020 3 C -0.463930 4 H 0.178009 5 H 0.131848 6 C 0.609890 7 O -0.635843 8 H 0.423619 9 C -0.944962 10 H 0.256392 11 H 0.226722 12 H 0.277153 13 C -1.069403 14 H 0.236744 15 H 0.268973 16 H 0.261306 17 H 0.188981 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.205901 2 C 0.684020 3 C -0.154072 6 C 0.798871 7 O -0.635843 9 C -0.184695 13 C -0.302380 APT charges: 1 1 O -0.710949 2 C 0.785211 3 C -0.881322 4 H 0.285722 5 H 0.438237 6 C 0.659492 7 O -0.547055 8 H 0.619319 9 C -1.937577 10 H 0.656844 11 H 0.242859 12 H 0.675661 13 C -2.056995 14 H 0.313105 15 H 0.531682 16 H 0.693439 17 H 0.232327 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.091630 2 C 0.785211 3 C -0.157363 6 C 0.891818 7 O -0.547055 9 C -0.362213 13 C -0.518768 Electronic spatial extent (au): = 1192.8636 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4633 Y= -2.9209 Z= 1.7382 Tot= 4.1977 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6954 YY= -48.4942 ZZ= -44.3955 XY= -0.2233 XZ= -2.0804 YZ= 1.0146 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4996 YY= -5.2991 ZZ= -1.2005 XY= -0.2233 XZ= -2.0804 YZ= 1.0146 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.8401 YYY= -45.0971 ZZZ= 15.9909 XYY= 0.7197 XXY= -22.1990 XXZ= 13.9674 XZZ= -6.9054 YZZ= -12.7848 YYZ= 3.0967 XYZ= -3.8831 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1064.5532 YYYY= -259.2437 ZZZZ= -166.0867 XXXY= 52.8894 XXXZ= 0.5690 YYYX= 53.0948 YYYZ= 0.5018 ZZZX= 12.2132 ZZZY= -3.6039 XXYY= -248.9958 XXZZ= -220.8898 YYZZ= -70.9415 XXYZ= 3.4645 YYXZ= -6.3787 ZZXY= 17.1871 N-N= 2.958665081732D+02 E-N=-1.402222171940D+03 KE= 3.453081413505D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.767 5.452 86.532 6.293 2.235 84.733 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000022115 -0.000065167 0.000016725 2 6 0.000029972 0.000002164 0.000001134 3 6 0.000081428 -0.000014931 -0.000009772 4 1 0.000064076 -0.000040924 -0.000005523 5 1 0.000110492 0.000030675 -0.000031775 6 6 -0.000071718 -0.000087264 -0.000038507 7 8 -0.000013254 -0.000090482 -0.000005628 8 1 -0.000010343 -0.000061494 0.000024847 9 6 -0.000036234 0.000028467 0.000032866 10 1 -0.000057804 0.000109208 0.000090347 11 1 -0.000213165 0.000119991 0.000018336 12 1 -0.000007069 0.000069722 0.000009021 13 6 0.000064953 0.000024326 -0.000001552 14 1 0.000048846 -0.000013693 -0.000007058 15 1 0.000092119 0.000067802 -0.000014019 16 1 0.000005824 0.000049651 0.000030453 17 1 -0.000066011 -0.000128052 -0.000109895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213165 RMS 0.000063978 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt173 Step number 1 out of a maximum of 40 Point Number: 80 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 7.99358 # OF POINTS ALONG THE PATH = 173 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.238679 1.348605 0.119908 2 6 0 1.577496 0.085981 -0.252713 3 6 0 0.938229 -0.613162 -1.190554 4 1 0 0.105371 -0.198598 -1.741186 5 1 0 1.263495 -1.614339 -1.427083 6 6 0 -1.766396 0.624327 0.294430 7 8 0 -1.488850 1.516970 -0.474057 8 1 0 0.390831 1.604701 -0.282989 9 6 0 -3.055350 -0.118725 0.287979 10 1 0 -3.723552 0.256428 -0.481562 11 1 0 -2.837618 -1.176254 0.121963 12 1 0 -3.519121 -0.045110 1.272937 13 6 0 2.752024 -0.410364 0.523666 14 1 0 2.524739 -0.399216 1.590549 15 1 0 3.018962 -1.419915 0.223907 16 1 0 3.607039 0.248218 0.365173 17 1 0 -1.025977 0.310453 1.049632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.359362 0.000000 3 C 2.378259 1.333045 0.000000 4 H 2.672432 2.112744 1.081069 0.000000 5 H 3.342579 2.090174 1.078934 1.855864 0.000000 6 C 3.096048 3.430860 3.324388 2.885212 4.141917 7 O 2.796526 3.391048 3.307801 2.662768 4.276536 8 H 0.973014 1.927590 2.458096 2.336603 3.526005 9 C 4.540924 4.668781 4.287097 3.756867 4.881672 10 H 5.116479 5.308723 4.794899 4.056397 5.409660 11 H 4.794905 4.607261 4.036929 3.617778 4.405746 12 H 5.090047 5.321682 5.124396 4.716507 5.711917 13 C 2.355251 1.492863 2.503903 3.489867 2.733257 14 H 2.621376 2.128450 3.208944 4.122382 3.489034 15 H 3.293163 2.138390 2.642158 3.720512 2.417692 16 H 2.623002 2.127710 3.206995 4.110726 3.489054 17 H 2.659100 2.919686 3.119231 3.054136 3.883378 6 7 8 9 10 6 C 0.000000 7 O 1.210130 0.000000 8 H 2.438888 1.891403 0.000000 9 C 1.487807 2.389586 3.895172 0.000000 10 H 2.137282 2.565720 4.334216 1.086015 0.000000 11 H 2.102226 3.070484 4.280255 1.092399 1.789329 12 H 2.116050 3.100658 4.520012 1.091166 1.791922 13 C 4.641040 4.763936 3.207244 5.819467 6.586971 14 H 4.597978 4.903393 3.475541 5.736964 6.615486 15 H 5.204186 5.425202 4.038851 6.212444 6.983503 16 H 5.387047 5.318095 3.550233 6.672933 7.379336 17 H 1.103208 1.997890 2.336301 2.209675 3.102319 11 12 13 14 15 11 H 0.000000 12 H 1.751763 0.000000 13 C 5.656152 6.326300 0.000000 14 H 5.613858 6.062549 1.090880 0.000000 15 H 5.862533 6.762919 1.086418 1.775892 0.000000 16 H 6.604687 7.189731 1.090826 1.758434 1.774390 17 H 2.520498 2.528251 3.881947 3.661121 4.476330 16 17 16 H 0.000000 17 H 4.683717 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8526829 1.1265035 1.0542381 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 295.7286504641 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.238679 1.348605 0.119908 2 C 2 1.9255 1.100 1.577496 0.085981 -0.252713 3 C 3 1.9255 1.100 0.938229 -0.613162 -1.190554 4 H 4 1.4430 1.100 0.105371 -0.198598 -1.741186 5 H 5 1.4430 1.100 1.263495 -1.614339 -1.427083 6 C 6 1.9255 1.100 -1.766396 0.624327 0.294430 7 O 7 1.7500 1.100 -1.488850 1.516970 -0.474057 8 H 8 1.4430 1.100 0.390831 1.604701 -0.282989 9 C 9 1.9255 1.100 -3.055350 -0.118725 0.287979 10 H 10 1.4430 1.100 -3.723552 0.256428 -0.481562 11 H 11 1.4430 1.100 -2.837618 -1.176254 0.121963 12 H 12 1.4430 1.100 -3.519121 -0.045110 1.272937 13 C 13 1.9255 1.100 2.752024 -0.410364 0.523666 14 H 14 1.4430 1.100 2.524739 -0.399216 1.590549 15 H 15 1.4430 1.100 3.018962 -1.419915 0.223907 16 H 16 1.4430 1.100 3.607039 0.248218 0.365173 17 H 17 1.4430 1.100 -1.025977 0.310453 1.049632 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.67D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000459 -0.002981 -0.000039 Rot= 1.000000 0.000165 0.000247 -0.000200 Ang= 0.04 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6015168. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 1403. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1183 515. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1403. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 1413 917. Error on total polarization charges = 0.01192 SCF Done: E(RM062X) = -346.967204423 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10119465D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64873 -19.64331 -10.64697 -10.60082 -10.54619 Alpha occ. eigenvalues -- -10.53155 -10.51361 -1.19779 -1.17452 -0.87639 Alpha occ. eigenvalues -- -0.85861 -0.78629 -0.67910 -0.67199 -0.58399 Alpha occ. eigenvalues -- -0.56162 -0.54127 -0.53189 -0.52305 -0.50947 Alpha occ. eigenvalues -- -0.47209 -0.46105 -0.44959 -0.44089 -0.43314 Alpha occ. eigenvalues -- -0.42201 -0.35378 -0.28922 Alpha virt. eigenvalues -- 0.00024 0.01336 0.02944 0.03777 0.03842 Alpha virt. eigenvalues -- 0.05546 0.05799 0.06783 0.07425 0.08006 Alpha virt. eigenvalues -- 0.08925 0.09096 0.10195 0.11179 0.11911 Alpha virt. eigenvalues -- 0.12680 0.13875 0.14220 0.15230 0.15649 Alpha virt. eigenvalues -- 0.16138 0.16831 0.17423 0.17825 0.18603 Alpha virt. eigenvalues -- 0.19993 0.20878 0.21601 0.22523 0.23418 Alpha virt. eigenvalues -- 0.23487 0.24207 0.24971 0.25545 0.26063 Alpha virt. eigenvalues -- 0.26135 0.26919 0.27054 0.27537 0.27907 Alpha virt. eigenvalues -- 0.27963 0.29004 0.29696 0.29936 0.30415 Alpha virt. eigenvalues -- 0.30853 0.31175 0.31631 0.32522 0.33118 Alpha virt. eigenvalues -- 0.33559 0.33991 0.34433 0.34748 0.35301 Alpha virt. eigenvalues -- 0.35413 0.36495 0.37741 0.37966 0.38583 Alpha virt. eigenvalues -- 0.39322 0.39844 0.40426 0.41363 0.41692 Alpha virt. eigenvalues -- 0.42115 0.42852 0.43134 0.43780 0.44177 Alpha virt. eigenvalues -- 0.44658 0.45559 0.46108 0.46849 0.47721 Alpha virt. eigenvalues -- 0.47881 0.48694 0.49056 0.50181 0.51294 Alpha virt. eigenvalues -- 0.51954 0.52531 0.54310 0.54487 0.54623 Alpha virt. eigenvalues -- 0.55453 0.56429 0.57442 0.58469 0.59590 Alpha virt. eigenvalues -- 0.60593 0.61151 0.61827 0.63104 0.64189 Alpha virt. eigenvalues -- 0.65323 0.65919 0.66392 0.67187 0.68109 Alpha virt. eigenvalues -- 0.69126 0.70045 0.70561 0.70999 0.71563 Alpha virt. eigenvalues -- 0.73221 0.73889 0.74396 0.74876 0.75111 Alpha virt. eigenvalues -- 0.76047 0.76349 0.77150 0.78692 0.78963 Alpha virt. eigenvalues -- 0.79662 0.80506 0.81169 0.82739 0.83351 Alpha virt. eigenvalues -- 0.84704 0.85194 0.86260 0.88454 0.89179 Alpha virt. eigenvalues -- 0.91529 0.94198 0.96559 0.97733 0.98105 Alpha virt. eigenvalues -- 0.99027 1.00343 1.01246 1.02880 1.04215 Alpha virt. eigenvalues -- 1.05169 1.07293 1.07513 1.08071 1.09568 Alpha virt. eigenvalues -- 1.10827 1.11972 1.13687 1.14363 1.15872 Alpha virt. eigenvalues -- 1.18784 1.20442 1.21603 1.22179 1.23622 Alpha virt. eigenvalues -- 1.24773 1.25037 1.26437 1.26987 1.27532 Alpha virt. eigenvalues -- 1.29367 1.31505 1.32263 1.33357 1.34355 Alpha virt. eigenvalues -- 1.34778 1.36711 1.38375 1.38949 1.41626 Alpha virt. eigenvalues -- 1.44109 1.45489 1.46889 1.48852 1.51746 Alpha virt. eigenvalues -- 1.53618 1.55653 1.55911 1.57141 1.58514 Alpha virt. eigenvalues -- 1.60679 1.63351 1.63543 1.64514 1.65196 Alpha virt. eigenvalues -- 1.65906 1.66731 1.68450 1.68904 1.69547 Alpha virt. eigenvalues -- 1.73201 1.75840 1.81451 1.83492 1.85802 Alpha virt. eigenvalues -- 1.87163 1.87954 1.90042 1.90602 1.92883 Alpha virt. eigenvalues -- 1.96702 2.00286 2.02221 2.06406 2.07784 Alpha virt. eigenvalues -- 2.11500 2.12287 2.15064 2.17717 2.18909 Alpha virt. eigenvalues -- 2.20312 2.24011 2.27699 2.28750 2.31320 Alpha virt. eigenvalues -- 2.35529 2.41498 2.44184 2.47984 2.51326 Alpha virt. eigenvalues -- 2.54660 2.58202 2.63593 2.66988 2.70011 Alpha virt. eigenvalues -- 2.72111 2.73652 2.76049 2.78826 2.80183 Alpha virt. eigenvalues -- 2.81284 2.82579 2.84271 2.85419 2.86597 Alpha virt. eigenvalues -- 2.87972 2.89198 2.90258 2.91109 2.93755 Alpha virt. eigenvalues -- 2.95617 2.96126 2.97033 2.98719 3.00446 Alpha virt. eigenvalues -- 3.01738 3.03964 3.04717 3.05583 3.06031 Alpha virt. eigenvalues -- 3.06823 3.07470 3.10098 3.11644 3.13346 Alpha virt. eigenvalues -- 3.13945 3.16267 3.17942 3.22596 3.23261 Alpha virt. eigenvalues -- 3.24347 3.25166 3.26196 3.26816 3.28473 Alpha virt. eigenvalues -- 3.30823 3.32963 3.33297 3.34622 3.36769 Alpha virt. eigenvalues -- 3.37524 3.40269 3.40855 3.43315 3.46426 Alpha virt. eigenvalues -- 3.46872 3.47856 3.48858 3.50745 3.51518 Alpha virt. eigenvalues -- 3.52005 3.52714 3.54303 3.54491 3.55685 Alpha virt. eigenvalues -- 3.56861 3.60528 3.61938 3.64150 3.66391 Alpha virt. eigenvalues -- 3.68058 3.69655 3.69978 3.72640 3.73561 Alpha virt. eigenvalues -- 3.73851 3.77159 3.79037 3.85640 3.87940 Alpha virt. eigenvalues -- 3.88624 3.90240 3.91066 3.92346 3.94994 Alpha virt. eigenvalues -- 3.96123 3.97518 3.98756 3.99401 4.01368 Alpha virt. eigenvalues -- 4.03380 4.06375 4.07608 4.09222 4.09736 Alpha virt. eigenvalues -- 4.10552 4.12201 4.13154 4.13767 4.15149 Alpha virt. eigenvalues -- 4.16666 4.18658 4.19206 4.20661 4.21091 Alpha virt. eigenvalues -- 4.25544 4.26331 4.27150 4.29651 4.34400 Alpha virt. eigenvalues -- 4.35962 4.37650 4.38337 4.43011 4.44281 Alpha virt. eigenvalues -- 4.47373 4.51942 4.54007 4.59738 4.61383 Alpha virt. eigenvalues -- 4.64292 4.66099 4.66724 4.68157 4.69745 Alpha virt. eigenvalues -- 4.71601 4.75582 4.76836 4.81915 4.83781 Alpha virt. eigenvalues -- 4.89626 4.91891 4.96449 4.97981 5.00542 Alpha virt. eigenvalues -- 5.04541 5.07394 5.09675 5.10058 5.12913 Alpha virt. eigenvalues -- 5.16243 5.19708 5.22138 5.23588 5.24700 Alpha virt. eigenvalues -- 5.28073 5.30586 5.31632 5.34635 5.36243 Alpha virt. eigenvalues -- 5.38798 5.40269 5.40905 5.45098 5.47178 Alpha virt. eigenvalues -- 5.50775 5.51844 5.57496 5.58381 5.61292 Alpha virt. eigenvalues -- 5.63921 5.67419 5.68885 5.70074 5.72743 Alpha virt. eigenvalues -- 5.85742 5.92947 6.13402 6.20720 6.26237 Alpha virt. eigenvalues -- 6.40255 6.44304 6.56333 6.67709 6.73796 Alpha virt. eigenvalues -- 6.80421 6.83892 6.86101 6.87096 6.94112 Alpha virt. eigenvalues -- 7.11371 7.22499 7.25209 7.50482 7.65110 Alpha virt. eigenvalues -- 23.19496 23.62826 23.72433 23.80198 23.90572 Alpha virt. eigenvalues -- 44.39822 44.58500 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.709278 -0.079903 -0.043659 -0.005732 -0.005234 -0.035289 2 C -0.079903 5.891708 -0.242377 -0.143091 -0.041903 0.054042 3 C -0.043659 -0.242377 6.005751 0.489945 0.453351 0.024630 4 H -0.005732 -0.143091 0.489945 0.527199 -0.043995 0.002177 5 H -0.005234 -0.041903 0.453351 -0.043995 0.526085 -0.006411 6 C -0.035289 0.054042 0.024630 0.002177 -0.006411 5.085290 7 O 0.002290 -0.015859 0.038445 0.013741 -0.000516 0.101604 8 H 0.078838 0.047454 -0.092798 -0.009531 0.004788 -0.016047 9 C -0.002865 0.012487 -0.014803 -0.003707 -0.000887 -0.031002 10 H 0.000078 0.000049 -0.000143 0.000214 0.000005 -0.054262 11 H -0.000057 0.000894 -0.000065 -0.000812 -0.000053 -0.023026 12 H 0.000268 -0.000782 0.000793 -0.000000 0.000032 -0.022369 13 C -0.031226 -0.028905 -0.066224 0.003092 -0.007529 -0.000339 14 H 0.008439 -0.062081 0.023034 0.000912 -0.002495 0.003343 15 H 0.006891 -0.016745 -0.045660 0.001034 -0.011820 -0.001065 16 H -0.011573 -0.046904 -0.013957 -0.000200 0.000431 -0.000402 17 H 0.038981 -0.012328 -0.053683 -0.007061 0.003787 0.302897 7 8 9 10 11 12 1 O 0.002290 0.078838 -0.002865 0.000078 -0.000057 0.000268 2 C -0.015859 0.047454 0.012487 0.000049 0.000894 -0.000782 3 C 0.038445 -0.092798 -0.014803 -0.000143 -0.000065 0.000793 4 H 0.013741 -0.009531 -0.003707 0.000214 -0.000812 -0.000000 5 H -0.000516 0.004788 -0.000887 0.000005 -0.000053 0.000032 6 C 0.101604 -0.016047 -0.031002 -0.054262 -0.023026 -0.022369 7 O 8.689826 -0.091048 -0.052090 0.000265 0.000986 -0.011270 8 H -0.091048 0.654770 0.008593 0.000200 0.000143 0.000205 9 C -0.052090 0.008593 5.946271 0.415073 0.388772 0.387373 10 H 0.000265 0.000200 0.415073 0.358579 0.005534 0.018888 11 H 0.000986 0.000143 0.388772 0.005534 0.390325 0.010610 12 H -0.011270 0.000205 0.387373 0.018888 0.010610 0.347087 13 C -0.000209 -0.023870 -0.000441 0.000002 -0.000053 0.000037 14 H 0.000690 -0.007334 -0.000043 -0.000004 0.000012 -0.000015 15 H -0.000242 -0.003564 -0.000012 0.000002 -0.000010 0.000005 16 H -0.000107 0.006758 0.000010 0.000000 -0.000003 0.000001 17 H -0.040226 0.017843 -0.105029 -0.000543 -0.000989 -0.007315 13 14 15 16 17 1 O -0.031226 0.008439 0.006891 -0.011573 0.038981 2 C -0.028905 -0.062081 -0.016745 -0.046904 -0.012328 3 C -0.066224 0.023034 -0.045660 -0.013957 -0.053683 4 H 0.003092 0.000912 0.001034 -0.000200 -0.007061 5 H -0.007529 -0.002495 -0.011820 0.000431 0.003787 6 C -0.000339 0.003343 -0.001065 -0.000402 0.302897 7 O -0.000209 0.000690 -0.000242 -0.000107 -0.040226 8 H -0.023870 -0.007334 -0.003564 0.006758 0.017843 9 C -0.000441 -0.000043 -0.000012 0.000010 -0.105029 10 H 0.000002 -0.000004 0.000002 0.000000 -0.000543 11 H -0.000053 0.000012 -0.000010 -0.000003 -0.000989 12 H 0.000037 -0.000015 0.000005 0.000001 -0.007315 13 C 5.975891 0.415340 0.410227 0.423320 0.000821 14 H 0.415340 0.369609 0.008597 0.009236 -0.004091 15 H 0.410227 0.008597 0.366371 0.016413 0.000617 16 H 0.423320 0.009236 0.016413 0.355018 0.000706 17 H 0.000821 -0.004091 0.000617 0.000706 0.680216 Mulliken charges: 1 1 O -0.629528 2 C 0.684246 3 C -0.462580 4 H 0.175815 5 H 0.132364 6 C 0.616229 7 O -0.636282 8 H 0.424601 9 C -0.947700 10 H 0.256062 11 H 0.227794 12 H 0.276454 13 C -1.069936 14 H 0.236849 15 H 0.268962 16 H 0.261254 17 H 0.185399 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.204927 2 C 0.684246 3 C -0.154402 6 C 0.801627 7 O -0.636282 9 C -0.187390 13 C -0.302872 Electronic spatial extent (au): = 1196.1564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4840 Y= -2.9132 Z= 1.7365 Tot= 4.2039 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5912 YY= -48.4771 ZZ= -44.4133 XY= -0.2328 XZ= -2.0910 YZ= 1.0111 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5693 YY= -5.3166 ZZ= -1.2528 XY= -0.2328 XZ= -2.0910 YZ= 1.0111 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.1302 YYY= -44.8004 ZZZ= 16.0135 XYY= 0.6482 XXY= -22.0752 XXZ= 14.0099 XZZ= -6.9227 YZZ= -12.7696 YYZ= 3.0911 XYZ= -3.8616 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1069.6272 YYYY= -257.4756 ZZZZ= -166.3772 XXXY= 53.0019 XXXZ= 0.8158 YYYX= 53.3004 YYYZ= 0.3752 ZZZX= 12.3789 ZZZY= -3.6958 XXYY= -249.3693 XXZZ= -222.0365 YYZZ= -70.7062 XXYZ= 3.4731 YYXZ= -6.2997 ZZXY= 17.2013 N-N= 2.957286504641D+02 E-N=-1.401948836601D+03 KE= 3.453087769115D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.751 5.414 86.470 6.227 2.266 84.770 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000020662 -0.000051394 0.000022383 2 6 0.000031843 -0.000002797 0.000003294 3 6 0.000077413 -0.000015708 -0.000010991 4 1 0.000059131 -0.000039698 -0.000006757 5 1 0.000112135 0.000018171 -0.000033017 6 6 -0.000049384 -0.000067746 -0.000033505 7 8 -0.000006417 -0.000077410 -0.000016539 8 1 -0.000017831 -0.000059105 0.000021470 9 6 -0.000063078 0.000032542 0.000024808 10 1 -0.000075219 0.000109516 0.000077835 11 1 -0.000200900 0.000081250 0.000013279 12 1 -0.000021869 0.000074567 0.000028608 13 6 0.000060513 0.000023453 0.000000857 14 1 0.000047847 -0.000012815 -0.000005824 15 1 0.000094813 0.000057079 -0.000016758 16 1 0.000014598 0.000055949 0.000026877 17 1 -0.000042934 -0.000125853 -0.000096019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200900 RMS 0.000059797 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt174 Step number 1 out of a maximum of 40 Point Number: 81 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 8.09350 # OF POINTS ALONG THE PATH = 174 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.235948 1.344432 0.123913 2 6 0 1.582149 0.084810 -0.252042 3 6 0 0.947392 -0.615058 -1.192402 4 1 0 0.112536 -0.203343 -1.742171 5 1 0 1.278242 -1.613756 -1.431733 6 6 0 -1.770229 0.617174 0.290361 7 8 0 -1.488756 1.508977 -0.477699 8 1 0 0.387774 1.597475 -0.280495 9 6 0 -3.066927 -0.112449 0.290933 10 1 0 -3.736106 0.270835 -0.473789 11 1 0 -2.861624 -1.172102 0.122357 12 1 0 -3.523553 -0.034926 1.278991 13 6 0 2.758775 -0.407354 0.523846 14 1 0 2.530458 -0.400803 1.590558 15 1 0 3.031617 -1.414495 0.221225 16 1 0 3.610271 0.256485 0.368200 17 1 0 -1.027967 0.294098 1.039947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.359356 0.000000 3 C 2.378141 1.333045 0.000000 4 H 2.672066 2.112648 1.081083 0.000000 5 H 3.342559 2.090252 1.078952 1.855938 0.000000 6 C 3.097372 3.437449 3.332034 2.889505 4.151606 7 O 2.795178 3.392584 3.310157 2.663656 4.279943 8 H 0.973127 1.927563 2.457652 2.335637 3.525661 9 C 4.545891 4.684831 4.309020 3.775017 4.909378 10 H 5.121638 5.326126 4.820412 4.079912 5.441785 11 H 4.808643 4.633263 4.067862 3.641509 4.443956 12 H 5.088190 5.331659 5.141370 4.730425 5.735674 13 C 2.355356 1.492875 2.503948 3.489848 2.733436 14 H 2.621574 2.128447 3.208874 4.122187 3.489060 15 H 3.293262 2.138423 2.642240 3.720598 2.417912 16 H 2.623112 2.127781 3.207178 4.110871 3.489401 17 H 2.658501 2.919887 3.116407 3.047684 3.881714 6 7 8 9 10 6 C 0.000000 7 O 1.210147 0.000000 8 H 2.438000 1.888937 0.000000 9 C 1.487876 2.389653 3.896835 0.000000 10 H 2.137416 2.565851 4.336326 1.086052 0.000000 11 H 2.102588 3.071322 4.288524 1.092442 1.789463 12 H 2.115837 3.099999 4.516105 1.091226 1.791900 13 C 4.649307 4.766228 3.207484 5.837809 6.605959 14 H 4.606811 4.907039 3.476357 5.753511 6.631927 15 H 5.214421 5.428531 4.039009 6.236378 7.008956 16 H 5.393138 5.318304 3.550148 6.687829 7.394485 17 H 1.103273 1.997876 2.333813 2.209901 3.102573 11 12 13 14 15 11 H 0.000000 12 H 1.751890 0.000000 13 C 5.686380 6.338501 0.000000 14 H 5.641371 6.073055 1.090892 0.000000 15 H 5.899053 6.781764 1.086442 1.775895 0.000000 16 H 6.632249 7.197632 1.090850 1.758460 1.774434 17 H 2.520717 2.528507 3.885590 3.667212 4.479935 16 17 16 H 0.000000 17 H 4.686780 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8751963 1.1208676 1.0507497 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 295.5810963033 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.235948 1.344432 0.123913 2 C 2 1.9255 1.100 1.582149 0.084810 -0.252042 3 C 3 1.9255 1.100 0.947392 -0.615058 -1.192402 4 H 4 1.4430 1.100 0.112536 -0.203343 -1.742171 5 H 5 1.4430 1.100 1.278242 -1.613756 -1.431733 6 C 6 1.9255 1.100 -1.770229 0.617174 0.290361 7 O 7 1.7500 1.100 -1.488756 1.508977 -0.477699 8 H 8 1.4430 1.100 0.387774 1.597475 -0.280495 9 C 9 1.9255 1.100 -3.066927 -0.112449 0.290933 10 H 10 1.4430 1.100 -3.736106 0.270835 -0.473789 11 H 11 1.4430 1.100 -2.861624 -1.172102 0.122357 12 H 12 1.4430 1.100 -3.523553 -0.034926 1.278991 13 C 13 1.9255 1.100 2.758775 -0.407354 0.523846 14 H 14 1.4430 1.100 2.530458 -0.400803 1.590558 15 H 15 1.4430 1.100 3.031617 -1.414495 0.221225 16 H 16 1.4430 1.100 3.610271 0.256485 0.368200 17 H 17 1.4430 1.100 -1.027967 0.294098 1.039947 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.68D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000416 -0.002978 -0.000020 Rot= 1.000000 0.000214 0.000233 -0.000194 Ang= 0.04 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6006675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 629. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1400 924. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1399 1141. Error on total polarization charges = 0.01191 SCF Done: E(RM062X) = -346.967245728 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10818641D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64888 -19.64318 -10.64706 -10.60074 -10.54626 Alpha occ. eigenvalues -- -10.53152 -10.51353 -1.19791 -1.17441 -0.87630 Alpha occ. eigenvalues -- -0.85865 -0.78623 -0.67916 -0.67191 -0.58406 Alpha occ. eigenvalues -- -0.56156 -0.54113 -0.53197 -0.52310 -0.50943 Alpha occ. eigenvalues -- -0.47213 -0.46097 -0.44961 -0.44077 -0.43314 Alpha occ. eigenvalues -- -0.42205 -0.35388 -0.28913 Alpha virt. eigenvalues -- 0.00020 0.01334 0.02942 0.03783 0.03848 Alpha virt. eigenvalues -- 0.05530 0.05798 0.06807 0.07419 0.08007 Alpha virt. eigenvalues -- 0.08942 0.09093 0.10191 0.11167 0.11918 Alpha virt. eigenvalues -- 0.12641 0.13904 0.14204 0.15237 0.15640 Alpha virt. eigenvalues -- 0.16157 0.16871 0.17403 0.17803 0.18636 Alpha virt. eigenvalues -- 0.19950 0.20915 0.21583 0.22556 0.23406 Alpha virt. eigenvalues -- 0.23456 0.24195 0.25003 0.25542 0.26084 Alpha virt. eigenvalues -- 0.26115 0.26902 0.27025 0.27522 0.27909 Alpha virt. eigenvalues -- 0.27944 0.28992 0.29661 0.29909 0.30407 Alpha virt. eigenvalues -- 0.30847 0.31198 0.31610 0.32516 0.33138 Alpha virt. eigenvalues -- 0.33530 0.34002 0.34409 0.34741 0.35280 Alpha virt. eigenvalues -- 0.35388 0.36482 0.37755 0.37976 0.38568 Alpha virt. eigenvalues -- 0.39312 0.39802 0.40406 0.41373 0.41753 Alpha virt. eigenvalues -- 0.42086 0.42831 0.43110 0.43765 0.44197 Alpha virt. eigenvalues -- 0.44601 0.45490 0.46112 0.46861 0.47683 Alpha virt. eigenvalues -- 0.47898 0.48684 0.49028 0.50158 0.51318 Alpha virt. eigenvalues -- 0.51981 0.52492 0.54256 0.54505 0.54652 Alpha virt. eigenvalues -- 0.55469 0.56489 0.57469 0.58427 0.59531 Alpha virt. eigenvalues -- 0.60587 0.61199 0.61796 0.63108 0.64167 Alpha virt. eigenvalues -- 0.65320 0.65918 0.66405 0.67151 0.68200 Alpha virt. eigenvalues -- 0.69111 0.70079 0.70568 0.70986 0.71562 Alpha virt. eigenvalues -- 0.73224 0.73895 0.74377 0.74829 0.75108 Alpha virt. eigenvalues -- 0.76045 0.76393 0.77117 0.78699 0.78891 Alpha virt. eigenvalues -- 0.79585 0.80455 0.81156 0.82762 0.83360 Alpha virt. eigenvalues -- 0.84750 0.85102 0.86126 0.88466 0.89246 Alpha virt. eigenvalues -- 0.91559 0.94227 0.96667 0.97705 0.98015 Alpha virt. eigenvalues -- 0.99061 1.00339 1.01244 1.02870 1.04281 Alpha virt. eigenvalues -- 1.05092 1.07279 1.07566 1.08005 1.09513 Alpha virt. eigenvalues -- 1.10839 1.11881 1.13625 1.14431 1.15839 Alpha virt. eigenvalues -- 1.18744 1.20434 1.21611 1.22208 1.23639 Alpha virt. eigenvalues -- 1.24745 1.25014 1.26423 1.26940 1.27517 Alpha virt. eigenvalues -- 1.29315 1.31457 1.32161 1.33416 1.34346 Alpha virt. eigenvalues -- 1.34807 1.36690 1.38432 1.38931 1.41601 Alpha virt. eigenvalues -- 1.44069 1.45434 1.46797 1.48852 1.51801 Alpha virt. eigenvalues -- 1.53639 1.55640 1.55902 1.57192 1.58527 Alpha virt. eigenvalues -- 1.60694 1.63328 1.63529 1.64511 1.65136 Alpha virt. eigenvalues -- 1.65906 1.66717 1.68497 1.68968 1.69529 Alpha virt. eigenvalues -- 1.73166 1.75893 1.81425 1.83486 1.85773 Alpha virt. eigenvalues -- 1.87127 1.87872 1.90034 1.90586 1.92887 Alpha virt. eigenvalues -- 1.96499 2.00238 2.02226 2.06353 2.07812 Alpha virt. eigenvalues -- 2.11415 2.12305 2.15034 2.17778 2.18929 Alpha virt. eigenvalues -- 2.20259 2.23885 2.27810 2.28812 2.31310 Alpha virt. eigenvalues -- 2.35505 2.41500 2.44210 2.47996 2.51381 Alpha virt. eigenvalues -- 2.54665 2.58206 2.63613 2.67021 2.70056 Alpha virt. eigenvalues -- 2.72042 2.73690 2.75977 2.78831 2.80178 Alpha virt. eigenvalues -- 2.81311 2.82597 2.84255 2.85471 2.86597 Alpha virt. eigenvalues -- 2.87962 2.89202 2.90212 2.91131 2.93722 Alpha virt. eigenvalues -- 2.95543 2.96045 2.97086 2.98694 3.00436 Alpha virt. eigenvalues -- 3.01731 3.04029 3.04747 3.05545 3.05978 Alpha virt. eigenvalues -- 3.06692 3.07498 3.10141 3.11624 3.13359 Alpha virt. eigenvalues -- 3.13856 3.16262 3.17751 3.22603 3.23227 Alpha virt. eigenvalues -- 3.24322 3.25143 3.26201 3.26763 3.28471 Alpha virt. eigenvalues -- 3.30850 3.32935 3.33210 3.34549 3.36753 Alpha virt. eigenvalues -- 3.37519 3.40227 3.40850 3.43310 3.46355 Alpha virt. eigenvalues -- 3.46791 3.47836 3.48836 3.50741 3.51505 Alpha virt. eigenvalues -- 3.51984 3.52700 3.54275 3.54480 3.55665 Alpha virt. eigenvalues -- 3.56803 3.60479 3.61911 3.64237 3.66364 Alpha virt. eigenvalues -- 3.68080 3.69713 3.70007 3.72660 3.73503 Alpha virt. eigenvalues -- 3.73828 3.77189 3.79004 3.85627 3.87899 Alpha virt. eigenvalues -- 3.88599 3.90211 3.91016 3.92334 3.94949 Alpha virt. eigenvalues -- 3.96155 3.97458 3.98777 3.99360 4.01366 Alpha virt. eigenvalues -- 4.03378 4.06258 4.07533 4.09232 4.09726 Alpha virt. eigenvalues -- 4.10502 4.12162 4.13139 4.13726 4.15093 Alpha virt. eigenvalues -- 4.16682 4.18603 4.19232 4.20665 4.21109 Alpha virt. eigenvalues -- 4.25510 4.26254 4.27181 4.29591 4.34443 Alpha virt. eigenvalues -- 4.35964 4.37638 4.38258 4.43089 4.44364 Alpha virt. eigenvalues -- 4.47402 4.51932 4.54010 4.59767 4.61347 Alpha virt. eigenvalues -- 4.64336 4.66020 4.66691 4.68130 4.69687 Alpha virt. eigenvalues -- 4.71597 4.75591 4.76868 4.81925 4.83736 Alpha virt. eigenvalues -- 4.89638 4.91938 4.96466 4.97939 5.00559 Alpha virt. eigenvalues -- 5.04548 5.07285 5.09664 5.10057 5.12895 Alpha virt. eigenvalues -- 5.16214 5.19694 5.22198 5.23584 5.24796 Alpha virt. eigenvalues -- 5.28071 5.30589 5.31603 5.34622 5.36138 Alpha virt. eigenvalues -- 5.38766 5.40272 5.40908 5.45118 5.47318 Alpha virt. eigenvalues -- 5.50791 5.51820 5.57458 5.58376 5.61270 Alpha virt. eigenvalues -- 5.63915 5.67424 5.68880 5.70000 5.72756 Alpha virt. eigenvalues -- 5.85781 5.92963 6.13377 6.20685 6.26244 Alpha virt. eigenvalues -- 6.40250 6.44373 6.56132 6.67708 6.73795 Alpha virt. eigenvalues -- 6.80555 6.83885 6.86079 6.87105 6.94117 Alpha virt. eigenvalues -- 7.11436 7.22505 7.25245 7.50569 7.65143 Alpha virt. eigenvalues -- 23.19468 23.62724 23.72390 23.80136 23.90538 Alpha virt. eigenvalues -- 44.39759 44.58513 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.708932 -0.078572 -0.044118 -0.005354 -0.005152 -0.035400 2 C -0.078572 5.888253 -0.237499 -0.145728 -0.042191 0.054039 3 C -0.044118 -0.237499 5.996893 0.492602 0.453639 0.024569 4 H -0.005354 -0.145728 0.492602 0.530341 -0.044879 0.002518 5 H -0.005152 -0.042191 0.453639 -0.044879 0.526375 -0.006536 6 C -0.035400 0.054039 0.024569 0.002518 -0.006536 5.077577 7 O 0.002149 -0.016999 0.039398 0.013792 -0.000486 0.102894 8 H 0.078376 0.046735 -0.092418 -0.009962 0.004811 -0.017269 9 C -0.002865 0.012278 -0.014002 -0.003492 -0.000918 -0.028850 10 H 0.000081 0.000083 -0.000161 0.000197 0.000002 -0.055371 11 H -0.000046 0.000789 -0.000040 -0.000772 -0.000044 -0.022837 12 H 0.000263 -0.000764 0.000776 -0.000002 0.000031 -0.021976 13 C -0.031783 -0.027562 -0.067078 0.003034 -0.007516 0.000053 14 H 0.008393 -0.061889 0.022877 0.000962 -0.002467 0.003402 15 H 0.006868 -0.016611 -0.045635 0.001054 -0.011811 -0.001044 16 H -0.011411 -0.047258 -0.013783 -0.000233 0.000410 -0.000424 17 H 0.039184 -0.011653 -0.054752 -0.007721 0.003870 0.302314 7 8 9 10 11 12 1 O 0.002149 0.078376 -0.002865 0.000081 -0.000046 0.000263 2 C -0.016999 0.046735 0.012278 0.000083 0.000789 -0.000764 3 C 0.039398 -0.092418 -0.014002 -0.000161 -0.000040 0.000776 4 H 0.013792 -0.009962 -0.003492 0.000197 -0.000772 -0.000002 5 H -0.000486 0.004811 -0.000918 0.000002 -0.000044 0.000031 6 C 0.102894 -0.017269 -0.028850 -0.055371 -0.022837 -0.021976 7 O 8.691044 -0.092294 -0.052803 0.000997 0.000761 -0.011375 8 H -0.092294 0.656400 0.008344 0.000174 0.000162 0.000231 9 C -0.052803 0.008344 5.945253 0.416172 0.389093 0.387788 10 H 0.000997 0.000174 0.416172 0.359039 0.005467 0.018373 11 H 0.000761 0.000162 0.389093 0.005467 0.388829 0.010783 12 H -0.011375 0.000231 0.387788 0.018373 0.010783 0.347722 13 C -0.000379 -0.023682 -0.000395 0.000002 -0.000047 0.000034 14 H 0.000690 -0.007358 -0.000033 -0.000004 0.000011 -0.000015 15 H -0.000240 -0.003584 -0.000014 0.000002 -0.000009 0.000005 16 H -0.000097 0.006751 0.000008 0.000000 -0.000003 0.000001 17 H -0.040413 0.019001 -0.105297 -0.000676 -0.000966 -0.007685 13 14 15 16 17 1 O -0.031783 0.008393 0.006868 -0.011411 0.039184 2 C -0.027562 -0.061889 -0.016611 -0.047258 -0.011653 3 C -0.067078 0.022877 -0.045635 -0.013783 -0.054752 4 H 0.003034 0.000962 0.001054 -0.000233 -0.007721 5 H -0.007516 -0.002467 -0.011811 0.000410 0.003870 6 C 0.000053 0.003402 -0.001044 -0.000424 0.302314 7 O -0.000379 0.000690 -0.000240 -0.000097 -0.040413 8 H -0.023682 -0.007358 -0.003584 0.006751 0.019001 9 C -0.000395 -0.000033 -0.000014 0.000008 -0.105297 10 H 0.000002 -0.000004 0.000002 0.000000 -0.000676 11 H -0.000047 0.000011 -0.000009 -0.000003 -0.000966 12 H 0.000034 -0.000015 0.000005 0.000001 -0.007685 13 C 5.976385 0.415250 0.410047 0.423469 0.000624 14 H 0.415250 0.369444 0.008621 0.009298 -0.004131 15 H 0.410047 0.008621 0.366431 0.016379 0.000603 16 H 0.423469 0.009298 0.016379 0.354989 0.000706 17 H 0.000624 -0.004131 0.000603 0.000706 0.685184 Mulliken charges: 1 1 O -0.629545 2 C 0.684550 3 C -0.461267 4 H 0.173643 5 H 0.132860 6 C 0.622341 7 O -0.636640 8 H 0.425582 9 C -0.950267 10 H 0.255621 11 H 0.228870 12 H 0.275810 13 C -1.070454 14 H 0.236949 15 H 0.268938 16 H 0.261199 17 H 0.181810 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.203963 2 C 0.684550 3 C -0.154764 6 C 0.804151 7 O -0.636640 9 C -0.189967 13 C -0.303368 Electronic spatial extent (au): = 1199.5248 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5041 Y= -2.9052 Z= 1.7348 Tot= 4.2095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4865 YY= -48.4605 ZZ= -44.4320 XY= -0.2430 XZ= -2.1018 YZ= 1.0086 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6398 YY= -5.3341 ZZ= -1.3057 XY= -0.2430 XZ= -2.1018 YZ= 1.0086 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.4172 YYY= -44.5035 ZZZ= 16.0377 XYY= 0.5796 XXY= -21.9490 XXZ= 14.0525 XZZ= -6.9368 YZZ= -12.7532 YYZ= 3.0872 XYZ= -3.8417 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1074.7564 YYYY= -255.7434 ZZZZ= -166.6676 XXXY= 53.1243 XXXZ= 1.0668 YYYX= 53.5285 YYYZ= 0.2452 ZZZX= 12.5542 ZZZY= -3.7888 XXYY= -249.7612 XXZZ= -223.1995 YYZZ= -70.4753 XXYZ= 3.4884 YYXZ= -6.2186 ZZXY= 17.2207 N-N= 2.955810963033D+02 E-N=-1.401655100825D+03 KE= 3.453080789073D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.744 5.375 86.415 6.161 2.298 84.812 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000019387 -0.000070393 0.000012759 2 6 0.000026281 0.000001589 -0.000000370 3 6 0.000081031 -0.000016671 -0.000006229 4 1 0.000060168 -0.000043628 -0.000003918 5 1 0.000105879 0.000030897 -0.000027675 6 6 -0.000067613 -0.000080017 -0.000030257 7 8 -0.000013292 -0.000089416 -0.000006495 8 1 -0.000012317 -0.000061605 0.000021935 9 6 -0.000036143 0.000022360 0.000025344 10 1 -0.000047895 0.000101514 0.000092455 11 1 -0.000205618 0.000127149 0.000026821 12 1 -0.000008475 0.000067997 0.000007477 13 6 0.000066852 0.000024330 -0.000000517 14 1 0.000051742 -0.000012087 -0.000011957 15 1 0.000089949 0.000070554 -0.000013065 16 1 0.000002770 0.000047060 0.000027567 17 1 -0.000073933 -0.000119633 -0.000113877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205618 RMS 0.000062713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt175 Step number 1 out of a maximum of 40 Point Number: 82 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 8.19346 # OF POINTS ALONG THE PATH = 175 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.233174 1.340098 0.127784 2 6 0 1.586789 0.083543 -0.251409 3 6 0 0.956513 -0.617118 -1.194172 4 1 0 0.119590 -0.208365 -1.743031 5 1 0 1.292972 -1.613274 -1.436251 6 6 0 -1.774250 0.610062 0.286327 7 8 0 -1.488783 1.500932 -0.481360 8 1 0 0.384671 1.590037 -0.278115 9 6 0 -3.078394 -0.106069 0.293946 10 1 0 -3.748293 0.285210 -0.466071 11 1 0 -2.885509 -1.167663 0.123133 12 1 0 -3.527918 -0.024602 1.284967 13 6 0 2.765601 -0.404266 0.523926 14 1 0 2.536397 -0.402279 1.590468 15 1 0 3.044396 -1.408931 0.218496 16 1 0 3.613453 0.264857 0.371021 17 1 0 -1.030407 0.277826 1.030341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.359324 0.000000 3 C 2.377983 1.333033 0.000000 4 H 2.671657 2.112539 1.081094 0.000000 5 H 3.342482 2.090303 1.078950 1.855993 0.000000 6 C 3.098820 3.444266 3.339898 2.893916 4.161533 7 O 2.793918 3.394263 3.312660 2.664653 4.283487 8 H 0.973232 1.927518 2.457173 2.334629 3.525265 9 C 4.550673 4.700777 4.330836 3.793000 4.937013 10 H 5.126448 5.343206 4.845568 4.103019 5.473559 11 H 4.822078 4.659104 4.098722 3.665166 4.482182 12 H 5.086204 5.341571 5.158229 4.744139 5.759331 13 C 2.355433 1.492882 2.503990 3.489820 2.733611 14 H 2.621777 2.128447 3.208802 4.121987 3.489075 15 H 3.293314 2.138435 2.642319 3.720676 2.418146 16 H 2.623173 2.127829 3.207341 4.110988 3.489733 17 H 2.658351 2.920675 3.114038 3.041458 3.880519 6 7 8 9 10 6 C 0.000000 7 O 1.210159 0.000000 8 H 2.437188 1.886552 0.000000 9 C 1.487849 2.389648 3.898314 0.000000 10 H 2.137400 2.565852 4.338121 1.086043 0.000000 11 H 2.102816 3.072077 4.296509 1.092412 1.789524 12 H 2.115522 3.099231 4.512055 1.091251 1.791838 13 C 4.657849 4.768665 3.207700 5.856116 6.624672 14 H 4.615983 4.910882 3.477191 5.770147 6.648257 15 H 5.224967 5.432018 4.039130 6.260328 7.034157 16 H 5.399415 5.318576 3.550002 6.702562 7.409213 17 H 1.103286 1.997833 2.331609 2.209956 3.102614 11 12 13 14 15 11 H 0.000000 12 H 1.751895 0.000000 13 C 5.716507 6.350725 0.000000 14 H 5.668858 6.083740 1.090894 0.000000 15 H 5.935577 6.800665 1.086447 1.775871 0.000000 16 H 6.659584 7.205433 1.090852 1.758457 1.774445 17 H 2.520688 2.528609 3.889907 3.674013 4.484223 16 17 16 H 0.000000 17 H 4.690448 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8982104 1.1152504 1.0472456 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 295.4353388707 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.233174 1.340098 0.127784 2 C 2 1.9255 1.100 1.586789 0.083543 -0.251409 3 C 3 1.9255 1.100 0.956513 -0.617118 -1.194172 4 H 4 1.4430 1.100 0.119590 -0.208365 -1.743031 5 H 5 1.4430 1.100 1.292972 -1.613274 -1.436251 6 C 6 1.9255 1.100 -1.774250 0.610062 0.286327 7 O 7 1.7500 1.100 -1.488783 1.500932 -0.481360 8 H 8 1.4430 1.100 0.384671 1.590037 -0.278115 9 C 9 1.9255 1.100 -3.078394 -0.106069 0.293946 10 H 10 1.4430 1.100 -3.748293 0.285210 -0.466071 11 H 11 1.4430 1.100 -2.885509 -1.167663 0.123133 12 H 12 1.4430 1.100 -3.527918 -0.024602 1.284967 13 C 13 1.9255 1.100 2.765601 -0.404266 0.523926 14 H 14 1.4430 1.100 2.536397 -0.402279 1.590468 15 H 15 1.4430 1.100 3.044396 -1.408931 0.218496 16 H 16 1.4430 1.100 3.613453 0.264857 0.371021 17 H 17 1.4430 1.100 -1.030407 0.277826 1.030341 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.68D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000367 -0.003021 0.000004 Rot= 1.000000 0.000260 0.000216 -0.000191 Ang= 0.04 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6040683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1416 918. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1416. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1398 935. Error on total polarization charges = 0.01191 SCF Done: E(RM062X) = -346.967286334 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11321666D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64903 -19.64305 -10.64714 -10.60066 -10.54631 Alpha occ. eigenvalues -- -10.53149 -10.51345 -1.19802 -1.17431 -0.87622 Alpha occ. eigenvalues -- -0.85871 -0.78617 -0.67924 -0.67185 -0.58414 Alpha occ. eigenvalues -- -0.56150 -0.54099 -0.53205 -0.52316 -0.50940 Alpha occ. eigenvalues -- -0.47218 -0.46091 -0.44963 -0.44064 -0.43315 Alpha occ. eigenvalues -- -0.42210 -0.35398 -0.28904 Alpha virt. eigenvalues -- 0.00017 0.01331 0.02939 0.03788 0.03853 Alpha virt. eigenvalues -- 0.05515 0.05798 0.06831 0.07413 0.08006 Alpha virt. eigenvalues -- 0.08959 0.09091 0.10188 0.11154 0.11923 Alpha virt. eigenvalues -- 0.12604 0.13932 0.14189 0.15245 0.15632 Alpha virt. eigenvalues -- 0.16175 0.16912 0.17384 0.17782 0.18669 Alpha virt. eigenvalues -- 0.19906 0.20952 0.21567 0.22587 0.23389 Alpha virt. eigenvalues -- 0.23431 0.24183 0.25033 0.25541 0.26082 Alpha virt. eigenvalues -- 0.26122 0.26877 0.27003 0.27507 0.27903 Alpha virt. eigenvalues -- 0.27936 0.28981 0.29628 0.29883 0.30397 Alpha virt. eigenvalues -- 0.30843 0.31221 0.31590 0.32512 0.33155 Alpha virt. eigenvalues -- 0.33498 0.34015 0.34384 0.34735 0.35257 Alpha virt. eigenvalues -- 0.35365 0.36469 0.37761 0.37985 0.38556 Alpha virt. eigenvalues -- 0.39307 0.39764 0.40385 0.41382 0.41810 Alpha virt. eigenvalues -- 0.42058 0.42807 0.43095 0.43746 0.44219 Alpha virt. eigenvalues -- 0.44538 0.45425 0.46118 0.46871 0.47639 Alpha virt. eigenvalues -- 0.47920 0.48676 0.49004 0.50136 0.51342 Alpha virt. eigenvalues -- 0.52008 0.52460 0.54206 0.54520 0.54682 Alpha virt. eigenvalues -- 0.55485 0.56542 0.57500 0.58382 0.59460 Alpha virt. eigenvalues -- 0.60583 0.61243 0.61781 0.63116 0.64143 Alpha virt. eigenvalues -- 0.65316 0.65910 0.66404 0.67120 0.68294 Alpha virt. eigenvalues -- 0.69098 0.70101 0.70587 0.70974 0.71565 Alpha virt. eigenvalues -- 0.73228 0.73891 0.74371 0.74779 0.75107 Alpha virt. eigenvalues -- 0.76041 0.76441 0.77091 0.78702 0.78811 Alpha virt. eigenvalues -- 0.79528 0.80409 0.81143 0.82783 0.83370 Alpha virt. eigenvalues -- 0.84787 0.85023 0.86002 0.88473 0.89326 Alpha virt. eigenvalues -- 0.91589 0.94247 0.96760 0.97632 0.97971 Alpha virt. eigenvalues -- 0.99106 1.00334 1.01240 1.02855 1.04345 Alpha virt. eigenvalues -- 1.05021 1.07259 1.07614 1.07945 1.09464 Alpha virt. eigenvalues -- 1.10850 1.11797 1.13566 1.14497 1.15805 Alpha virt. eigenvalues -- 1.18709 1.20418 1.21618 1.22235 1.23657 Alpha virt. eigenvalues -- 1.24713 1.24999 1.26415 1.26894 1.27503 Alpha virt. eigenvalues -- 1.29271 1.31403 1.32059 1.33469 1.34333 Alpha virt. eigenvalues -- 1.34840 1.36675 1.38491 1.38922 1.41576 Alpha virt. eigenvalues -- 1.44009 1.45375 1.46710 1.48862 1.51851 Alpha virt. eigenvalues -- 1.53667 1.55615 1.55904 1.57254 1.58546 Alpha virt. eigenvalues -- 1.60718 1.63305 1.63525 1.64511 1.65075 Alpha virt. eigenvalues -- 1.65907 1.66700 1.68534 1.69031 1.69517 Alpha virt. eigenvalues -- 1.73125 1.75947 1.81407 1.83484 1.85750 Alpha virt. eigenvalues -- 1.87082 1.87800 1.90010 1.90575 1.92904 Alpha virt. eigenvalues -- 1.96299 2.00193 2.02232 2.06307 2.07842 Alpha virt. eigenvalues -- 2.11326 2.12322 2.14999 2.17846 2.18946 Alpha virt. eigenvalues -- 2.20210 2.23764 2.27903 2.28882 2.31301 Alpha virt. eigenvalues -- 2.35485 2.41500 2.44237 2.48010 2.51437 Alpha virt. eigenvalues -- 2.54676 2.58211 2.63632 2.67059 2.70097 Alpha virt. eigenvalues -- 2.71977 2.73732 2.75906 2.78841 2.80172 Alpha virt. eigenvalues -- 2.81337 2.82617 2.84239 2.85517 2.86601 Alpha virt. eigenvalues -- 2.87954 2.89208 2.90172 2.91157 2.93689 Alpha virt. eigenvalues -- 2.95467 2.95962 2.97136 2.98671 3.00429 Alpha virt. eigenvalues -- 3.01725 3.04092 3.04773 3.05510 3.05926 Alpha virt. eigenvalues -- 3.06556 3.07542 3.10186 3.11602 3.13370 Alpha virt. eigenvalues -- 3.13764 3.16258 3.17560 3.22600 3.23197 Alpha virt. eigenvalues -- 3.24301 3.25114 3.26205 3.26722 3.28473 Alpha virt. eigenvalues -- 3.30880 3.32908 3.33129 3.34477 3.36735 Alpha virt. eigenvalues -- 3.37516 3.40187 3.40842 3.43305 3.46279 Alpha virt. eigenvalues -- 3.46714 3.47816 3.48813 3.50731 3.51497 Alpha virt. eigenvalues -- 3.51965 3.52696 3.54249 3.54475 3.55644 Alpha virt. eigenvalues -- 3.56746 3.60434 3.61892 3.64322 3.66336 Alpha virt. eigenvalues -- 3.68102 3.69752 3.70056 3.72683 3.73457 Alpha virt. eigenvalues -- 3.73809 3.77224 3.78973 3.85622 3.87859 Alpha virt. eigenvalues -- 3.88583 3.90187 3.90970 3.92325 3.94899 Alpha virt. eigenvalues -- 3.96192 3.97402 3.98799 3.99328 4.01377 Alpha virt. eigenvalues -- 4.03377 4.06123 4.07468 4.09244 4.09719 Alpha virt. eigenvalues -- 4.10457 4.12129 4.13125 4.13691 4.15043 Alpha virt. eigenvalues -- 4.16699 4.18557 4.19259 4.20683 4.21132 Alpha virt. eigenvalues -- 4.25479 4.26174 4.27222 4.29534 4.34492 Alpha virt. eigenvalues -- 4.35969 4.37629 4.38190 4.43157 4.44463 Alpha virt. eigenvalues -- 4.47435 4.51924 4.54015 4.59803 4.61318 Alpha virt. eigenvalues -- 4.64382 4.65951 4.66666 4.68114 4.69630 Alpha virt. eigenvalues -- 4.71599 4.75603 4.76910 4.81936 4.83694 Alpha virt. eigenvalues -- 4.89653 4.91991 4.96484 4.97901 5.00582 Alpha virt. eigenvalues -- 5.04570 5.07189 5.09654 5.10059 5.12880 Alpha virt. eigenvalues -- 5.16207 5.19683 5.22261 5.23587 5.24910 Alpha virt. eigenvalues -- 5.28074 5.30609 5.31587 5.34615 5.36039 Alpha virt. eigenvalues -- 5.38743 5.40281 5.40920 5.45147 5.47474 Alpha virt. eigenvalues -- 5.50811 5.51805 5.57427 5.58376 5.61250 Alpha virt. eigenvalues -- 5.63912 5.67444 5.68879 5.69939 5.72773 Alpha virt. eigenvalues -- 5.85825 5.92983 6.13355 6.20660 6.26257 Alpha virt. eigenvalues -- 6.40250 6.44446 6.55939 6.67707 6.73808 Alpha virt. eigenvalues -- 6.80685 6.83877 6.86053 6.87121 6.94121 Alpha virt. eigenvalues -- 7.11505 7.22510 7.25281 7.50659 7.65178 Alpha virt. eigenvalues -- 23.19447 23.62647 23.72355 23.80119 23.90514 Alpha virt. eigenvalues -- 44.39698 44.58525 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.708605 -0.077183 -0.044604 -0.004981 -0.005064 -0.035457 2 C -0.077183 5.884100 -0.232083 -0.148226 -0.042496 0.053884 3 C -0.044604 -0.232083 5.987606 0.495098 0.454013 0.024585 4 H -0.004981 -0.148226 0.495098 0.533455 -0.045736 0.002855 5 H -0.005064 -0.042496 0.454013 -0.045736 0.526589 -0.006649 6 C -0.035457 0.053884 0.024585 0.002855 -0.006649 5.069857 7 O 0.002013 -0.018069 0.040257 0.013851 -0.000453 0.104184 8 H 0.077865 0.045975 -0.091974 -0.010406 0.004828 -0.018479 9 C -0.002861 0.012038 -0.013202 -0.003282 -0.000945 -0.026779 10 H 0.000084 0.000115 -0.000175 0.000183 -0.000001 -0.056551 11 H -0.000035 0.000692 -0.000029 -0.000739 -0.000034 -0.022614 12 H 0.000258 -0.000746 0.000761 -0.000003 0.000031 -0.021585 13 C -0.032319 -0.026327 -0.067977 0.002977 -0.007513 0.000427 14 H 0.008342 -0.061683 0.022712 0.001009 -0.002435 0.003454 15 H 0.006850 -0.016495 -0.045607 0.001074 -0.011805 -0.001022 16 H -0.011258 -0.047586 -0.013615 -0.000264 0.000388 -0.000443 17 H 0.039317 -0.010911 -0.055733 -0.008374 0.003938 0.301855 7 8 9 10 11 12 1 O 0.002013 0.077865 -0.002861 0.000084 -0.000035 0.000258 2 C -0.018069 0.045975 0.012038 0.000115 0.000692 -0.000746 3 C 0.040257 -0.091974 -0.013202 -0.000175 -0.000029 0.000761 4 H 0.013851 -0.010406 -0.003282 0.000183 -0.000739 -0.000003 5 H -0.000453 0.004828 -0.000945 -0.000001 -0.000034 0.000031 6 C 0.104184 -0.018479 -0.026779 -0.056551 -0.022614 -0.021585 7 O 8.692234 -0.093509 -0.053534 0.001752 0.000524 -0.011475 8 H -0.093509 0.658057 0.008090 0.000145 0.000183 0.000255 9 C -0.053534 0.008090 5.944442 0.417334 0.389330 0.388210 10 H 0.001752 0.000145 0.417334 0.359556 0.005373 0.017845 11 H 0.000524 0.000183 0.389330 0.005373 0.387377 0.010963 12 H -0.011475 0.000255 0.388210 0.017845 0.010963 0.348276 13 C -0.000557 -0.023504 -0.000350 0.000002 -0.000042 0.000031 14 H 0.000688 -0.007374 -0.000024 -0.000003 0.000009 -0.000014 15 H -0.000238 -0.003606 -0.000015 0.000002 -0.000008 0.000004 16 H -0.000087 0.006746 0.000007 0.000000 -0.000003 0.000001 17 H -0.040572 0.020134 -0.105513 -0.000810 -0.000949 -0.008059 13 14 15 16 17 1 O -0.032319 0.008342 0.006850 -0.011258 0.039317 2 C -0.026327 -0.061683 -0.016495 -0.047586 -0.010911 3 C -0.067977 0.022712 -0.045607 -0.013615 -0.055733 4 H 0.002977 0.001009 0.001074 -0.000264 -0.008374 5 H -0.007513 -0.002435 -0.011805 0.000388 0.003938 6 C 0.000427 0.003454 -0.001022 -0.000443 0.301855 7 O -0.000557 0.000688 -0.000238 -0.000087 -0.040572 8 H -0.023504 -0.007374 -0.003606 0.006746 0.020134 9 C -0.000350 -0.000024 -0.000015 0.000007 -0.105513 10 H 0.000002 -0.000003 0.000002 0.000000 -0.000810 11 H -0.000042 0.000009 -0.000008 -0.000003 -0.000949 12 H 0.000031 -0.000014 0.000004 0.000001 -0.008059 13 C 5.977148 0.415152 0.409891 0.423585 0.000440 14 H 0.415152 0.369262 0.008651 0.009364 -0.004162 15 H 0.409891 0.008651 0.366473 0.016341 0.000588 16 H 0.423585 0.009364 0.016341 0.354959 0.000704 17 H 0.000440 -0.004162 0.000588 0.000704 0.689919 Mulliken charges: 1 1 O -0.629573 2 C 0.685000 3 C -0.460033 4 H 0.171508 5 H 0.133345 6 C 0.628478 7 O -0.637009 8 H 0.426574 9 C -0.952947 10 H 0.255149 11 H 0.230001 12 H 0.275247 13 C -1.071065 14 H 0.237054 15 H 0.268921 16 H 0.261161 17 H 0.178189 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.202999 2 C 0.685000 3 C -0.155180 6 C 0.806666 7 O -0.637009 9 C -0.192549 13 C -0.303929 Electronic spatial extent (au): = 1202.9131 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5243 Y= -2.8968 Z= 1.7335 Tot= 4.2153 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3797 YY= -48.4436 ZZ= -44.4503 XY= -0.2527 XZ= -2.1136 YZ= 1.0066 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7115 YY= -5.3524 ZZ= -1.3591 XY= -0.2527 XZ= -2.1136 YZ= 1.0066 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7026 YYY= -44.2024 ZZZ= 16.0650 XYY= 0.5124 XXY= -21.8203 XXZ= 14.0987 XZZ= -6.9503 YZZ= -12.7345 YYZ= 3.0857 XYZ= -3.8219 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1079.8989 YYYY= -254.0163 ZZZZ= -166.9504 XXXY= 53.2653 XXXZ= 1.3174 YYYX= 53.7805 YYYZ= 0.1078 ZZZX= 12.7433 ZZZY= -3.8863 XXYY= -250.1519 XXZZ= -224.3615 YYZZ= -70.2413 XXYZ= 3.5049 YYXZ= -6.1330 ZZXY= 17.2473 N-N= 2.954353388707D+02 E-N=-1.401365433626D+03 KE= 3.453080498900D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.734 5.336 86.357 6.091 2.330 84.850 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000019102 -0.000070534 0.000011350 2 6 0.000025848 0.000001453 0.000000033 3 6 0.000078488 -0.000018037 -0.000006205 4 1 0.000058831 -0.000045395 -0.000002339 5 1 0.000102938 0.000030439 -0.000025737 6 6 -0.000065488 -0.000075177 -0.000027884 7 8 -0.000014442 -0.000089108 -0.000005289 8 1 -0.000012034 -0.000061954 0.000020977 9 6 -0.000031862 0.000021264 0.000025745 10 1 -0.000046162 0.000099825 0.000088278 11 1 -0.000203016 0.000125200 0.000027938 12 1 -0.000007265 0.000066658 0.000006038 13 6 0.000066043 0.000024860 -0.000002239 14 1 0.000052156 -0.000010597 -0.000012081 15 1 0.000088410 0.000071491 -0.000012874 16 1 0.000001087 0.000046420 0.000025743 17 1 -0.000074429 -0.000116809 -0.000111455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203016 RMS 0.000061580 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt176 Step number 1 out of a maximum of 40 Point Number: 83 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 8.29337 # OF POINTS ALONG THE PATH = 176 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.230364 1.335666 0.131519 2 6 0 1.591402 0.082210 -0.250805 3 6 0 0.965562 -0.619342 -1.195841 4 1 0 0.126509 -0.213666 -1.743754 5 1 0 1.307651 -1.612920 -1.440597 6 6 0 -1.778358 0.602965 0.282357 7 8 0 -1.488880 1.492903 -0.484926 8 1 0 0.381507 1.582446 -0.275819 9 6 0 -3.089761 -0.099627 0.296972 10 1 0 -3.760197 0.299648 -0.458396 11 1 0 -2.909369 -1.163049 0.124058 12 1 0 -3.532213 -0.014238 1.290866 13 6 0 2.772486 -0.401079 0.523914 14 1 0 2.542525 -0.403603 1.590293 15 1 0 3.057283 -1.403222 0.215732 16 1 0 3.616585 0.273366 0.373633 17 1 0 -1.033094 0.261542 1.020795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.359291 0.000000 3 C 2.377828 1.333022 0.000000 4 H 2.671250 2.112429 1.081107 0.000000 5 H 3.342407 2.090356 1.078948 1.856048 0.000000 6 C 3.100324 3.451193 3.347865 2.898367 4.171591 7 O 2.792672 3.396029 3.315308 2.665804 4.287194 8 H 0.973336 1.927481 2.456712 2.333641 3.524886 9 C 4.555318 4.716611 4.352498 3.810769 4.964518 10 H 5.130987 5.360036 4.870438 4.125787 5.505063 11 H 4.835393 4.684884 4.129509 3.688714 4.520375 12 H 5.084139 5.351401 5.174924 4.757619 5.782816 13 C 2.355504 1.492889 2.504032 3.489791 2.733790 14 H 2.621993 2.128448 3.208723 4.121781 3.489077 15 H 3.293362 2.138451 2.642405 3.720762 2.418390 16 H 2.623196 2.127870 3.207508 4.111103 3.490084 17 H 2.658533 2.921833 3.111922 3.035332 3.879581 6 7 8 9 10 6 C 0.000000 7 O 1.210170 0.000000 8 H 2.436382 1.884169 0.000000 9 C 1.487827 2.389631 3.899636 0.000000 10 H 2.137382 2.565822 4.339656 1.086041 0.000000 11 H 2.103105 3.072903 4.304360 1.092386 1.789593 12 H 2.115192 3.098406 4.507893 1.091274 1.791764 13 C 4.666545 4.771182 3.207917 5.874379 6.643185 14 H 4.625354 4.914824 3.478040 5.786858 6.664532 15 H 5.235709 5.435629 4.039260 6.284275 7.059196 16 H 5.405773 5.318851 3.549819 6.717149 7.423603 17 H 1.103304 1.997796 2.329612 2.210032 3.102668 11 12 13 14 15 11 H 0.000000 12 H 1.751897 0.000000 13 C 5.746649 6.362947 0.000000 14 H 5.696468 6.094563 1.090896 0.000000 15 H 5.972188 6.819579 1.086451 1.775847 0.000000 16 H 6.686828 7.213137 1.090854 1.758452 1.774457 17 H 2.520715 2.528752 3.894663 3.681277 4.488959 16 17 16 H 0.000000 17 H 4.694516 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9215582 1.1096815 1.0437318 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 295.2892003033 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.230364 1.335666 0.131519 2 C 2 1.9255 1.100 1.591402 0.082210 -0.250805 3 C 3 1.9255 1.100 0.965562 -0.619342 -1.195841 4 H 4 1.4430 1.100 0.126509 -0.213666 -1.743754 5 H 5 1.4430 1.100 1.307651 -1.612920 -1.440597 6 C 6 1.9255 1.100 -1.778358 0.602965 0.282357 7 O 7 1.7500 1.100 -1.488880 1.492903 -0.484926 8 H 8 1.4430 1.100 0.381507 1.582446 -0.275819 9 C 9 1.9255 1.100 -3.089761 -0.099627 0.296972 10 H 10 1.4430 1.100 -3.760197 0.299648 -0.458396 11 H 11 1.4430 1.100 -2.909369 -1.163049 0.124058 12 H 12 1.4430 1.100 -3.532213 -0.014238 1.290866 13 C 13 1.9255 1.100 2.772486 -0.401079 0.523914 14 H 14 1.4430 1.100 2.542525 -0.403603 1.590293 15 H 15 1.4430 1.100 3.057283 -1.403222 0.215732 16 H 16 1.4430 1.100 3.616585 0.273366 0.373633 17 H 17 1.4430 1.100 -1.033094 0.261542 1.020795 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.68D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000340 -0.003040 0.000042 Rot= 1.000000 0.000292 0.000199 -0.000190 Ang= 0.05 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6023667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1414. Iteration 1 A*A^-1 deviation from orthogonality is 3.98D-15 for 1416 1165. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1414. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 1394 1183. Error on total polarization charges = 0.01190 SCF Done: E(RM062X) = -346.967326141 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11688338D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64918 -19.64292 -10.64721 -10.60058 -10.54635 Alpha occ. eigenvalues -- -10.53146 -10.51337 -1.19814 -1.17420 -0.87615 Alpha occ. eigenvalues -- -0.85877 -0.78612 -0.67931 -0.67179 -0.58422 Alpha occ. eigenvalues -- -0.56144 -0.54086 -0.53214 -0.52322 -0.50937 Alpha occ. eigenvalues -- -0.47223 -0.46084 -0.44966 -0.44051 -0.43316 Alpha occ. eigenvalues -- -0.42214 -0.35407 -0.28895 Alpha virt. eigenvalues -- 0.00014 0.01328 0.02937 0.03793 0.03859 Alpha virt. eigenvalues -- 0.05499 0.05797 0.06856 0.07407 0.08006 Alpha virt. eigenvalues -- 0.08974 0.09091 0.10186 0.11141 0.11928 Alpha virt. eigenvalues -- 0.12568 0.13959 0.14174 0.15252 0.15624 Alpha virt. eigenvalues -- 0.16192 0.16956 0.17366 0.17762 0.18704 Alpha virt. eigenvalues -- 0.19863 0.20986 0.21552 0.22616 0.23368 Alpha virt. eigenvalues -- 0.23414 0.24173 0.25060 0.25541 0.26061 Alpha virt. eigenvalues -- 0.26148 0.26845 0.26989 0.27491 0.27889 Alpha virt. eigenvalues -- 0.27940 0.28970 0.29596 0.29858 0.30384 Alpha virt. eigenvalues -- 0.30841 0.31244 0.31572 0.32508 0.33170 Alpha virt. eigenvalues -- 0.33465 0.34028 0.34359 0.34730 0.35233 Alpha virt. eigenvalues -- 0.35344 0.36456 0.37762 0.37988 0.38548 Alpha virt. eigenvalues -- 0.39305 0.39729 0.40364 0.41392 0.41859 Alpha virt. eigenvalues -- 0.42032 0.42783 0.43088 0.43724 0.44241 Alpha virt. eigenvalues -- 0.44472 0.45366 0.46127 0.46880 0.47591 Alpha virt. eigenvalues -- 0.47946 0.48668 0.48985 0.50116 0.51363 Alpha virt. eigenvalues -- 0.52031 0.52436 0.54159 0.54531 0.54711 Alpha virt. eigenvalues -- 0.55502 0.56588 0.57535 0.58335 0.59379 Alpha virt. eigenvalues -- 0.60583 0.61279 0.61784 0.63128 0.64116 Alpha virt. eigenvalues -- 0.65310 0.65895 0.66391 0.67093 0.68388 Alpha virt. eigenvalues -- 0.69089 0.70113 0.70610 0.70971 0.71573 Alpha virt. eigenvalues -- 0.73231 0.73873 0.74377 0.74725 0.75109 Alpha virt. eigenvalues -- 0.76031 0.76492 0.77073 0.78673 0.78751 Alpha virt. eigenvalues -- 0.79493 0.80363 0.81131 0.82803 0.83378 Alpha virt. eigenvalues -- 0.84803 0.84963 0.85892 0.88474 0.89416 Alpha virt. eigenvalues -- 0.91619 0.94260 0.96839 0.97516 0.97973 Alpha virt. eigenvalues -- 0.99158 1.00330 1.01234 1.02838 1.04402 Alpha virt. eigenvalues -- 1.04957 1.07233 1.07637 1.07906 1.09420 Alpha virt. eigenvalues -- 1.10859 1.11721 1.13509 1.14559 1.15770 Alpha virt. eigenvalues -- 1.18680 1.20393 1.21624 1.22260 1.23672 Alpha virt. eigenvalues -- 1.24677 1.24991 1.26410 1.26849 1.27488 Alpha virt. eigenvalues -- 1.29233 1.31340 1.31959 1.33513 1.34316 Alpha virt. eigenvalues -- 1.34873 1.36664 1.38547 1.38926 1.41550 Alpha virt. eigenvalues -- 1.43928 1.45307 1.46632 1.48879 1.51896 Alpha virt. eigenvalues -- 1.53701 1.55580 1.55913 1.57325 1.58569 Alpha virt. eigenvalues -- 1.60749 1.63281 1.63524 1.64511 1.65010 Alpha virt. eigenvalues -- 1.65909 1.66679 1.68560 1.69082 1.69521 Alpha virt. eigenvalues -- 1.73079 1.76002 1.81397 1.83484 1.85728 Alpha virt. eigenvalues -- 1.87023 1.87740 1.89968 1.90570 1.92932 Alpha virt. eigenvalues -- 1.96103 2.00152 2.02238 2.06267 2.07870 Alpha virt. eigenvalues -- 2.11233 2.12335 2.14958 2.17919 2.18958 Alpha virt. eigenvalues -- 2.20162 2.23648 2.27978 2.28959 2.31289 Alpha virt. eigenvalues -- 2.35467 2.41501 2.44265 2.48024 2.51494 Alpha virt. eigenvalues -- 2.54691 2.58215 2.63647 2.67099 2.70139 Alpha virt. eigenvalues -- 2.71913 2.73772 2.75841 2.78856 2.80165 Alpha virt. eigenvalues -- 2.81361 2.82637 2.84221 2.85559 2.86609 Alpha virt. eigenvalues -- 2.87941 2.89216 2.90140 2.91186 2.93654 Alpha virt. eigenvalues -- 2.95386 2.95876 2.97180 2.98650 3.00422 Alpha virt. eigenvalues -- 3.01722 3.04154 3.04796 3.05477 3.05876 Alpha virt. eigenvalues -- 3.06417 3.07594 3.10232 3.11579 3.13374 Alpha virt. eigenvalues -- 3.13673 3.16251 3.17375 3.22583 3.23166 Alpha virt. eigenvalues -- 3.24282 3.25079 3.26204 3.26693 3.28476 Alpha virt. eigenvalues -- 3.30910 3.32877 3.33053 3.34403 3.36715 Alpha virt. eigenvalues -- 3.37512 3.40146 3.40831 3.43299 3.46198 Alpha virt. eigenvalues -- 3.46642 3.47796 3.48785 3.50713 3.51490 Alpha virt. eigenvalues -- 3.51947 3.52696 3.54222 3.54473 3.55619 Alpha virt. eigenvalues -- 3.56686 3.60390 3.61872 3.64402 3.66306 Alpha virt. eigenvalues -- 3.68122 3.69775 3.70118 3.72704 3.73421 Alpha virt. eigenvalues -- 3.73788 3.77261 3.78943 3.85618 3.87819 Alpha virt. eigenvalues -- 3.88573 3.90164 3.90923 3.92315 3.94844 Alpha virt. eigenvalues -- 3.96231 3.97346 3.98816 3.99300 4.01392 Alpha virt. eigenvalues -- 4.03376 4.05968 4.07413 4.09256 4.09710 Alpha virt. eigenvalues -- 4.10416 4.12100 4.13110 4.13656 4.14996 Alpha virt. eigenvalues -- 4.16716 4.18509 4.19282 4.20702 4.21155 Alpha virt. eigenvalues -- 4.25449 4.26092 4.27268 4.29477 4.34542 Alpha virt. eigenvalues -- 4.35970 4.37620 4.38124 4.43211 4.44571 Alpha virt. eigenvalues -- 4.47468 4.51916 4.54019 4.59838 4.61293 Alpha virt. eigenvalues -- 4.64425 4.65886 4.66639 4.68097 4.69573 Alpha virt. eigenvalues -- 4.71600 4.75613 4.76953 4.81947 4.83652 Alpha virt. eigenvalues -- 4.89669 4.92041 4.96498 4.97863 5.00606 Alpha virt. eigenvalues -- 5.04592 5.07097 5.09644 5.10060 5.12865 Alpha virt. eigenvalues -- 5.16196 5.19672 5.22317 5.23591 5.25029 Alpha virt. eigenvalues -- 5.28078 5.30625 5.31571 5.34608 5.35938 Alpha virt. eigenvalues -- 5.38717 5.40289 5.40926 5.45179 5.47628 Alpha virt. eigenvalues -- 5.50828 5.51795 5.57396 5.58376 5.61230 Alpha virt. eigenvalues -- 5.63909 5.67464 5.68877 5.69879 5.72790 Alpha virt. eigenvalues -- 5.85868 5.93003 6.13333 6.20636 6.26270 Alpha virt. eigenvalues -- 6.40251 6.44520 6.55754 6.67705 6.73819 Alpha virt. eigenvalues -- 6.80811 6.83868 6.86019 6.87141 6.94123 Alpha virt. eigenvalues -- 7.11572 7.22515 7.25318 7.50752 7.65215 Alpha virt. eigenvalues -- 23.19423 23.62567 23.72318 23.80101 23.90490 Alpha virt. eigenvalues -- 44.39635 44.58537 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.708317 -0.075760 -0.045105 -0.004610 -0.004971 -0.035470 2 C -0.075760 5.879299 -0.226114 -0.150581 -0.042818 0.053603 3 C -0.045105 -0.226114 5.977871 0.497431 0.454459 0.024678 4 H -0.004610 -0.150581 0.497431 0.536509 -0.046558 0.003191 5 H -0.004971 -0.042818 0.454459 -0.046558 0.526739 -0.006752 6 C -0.035470 0.053603 0.024678 0.003191 -0.006752 5.062148 7 O 0.001877 -0.019073 0.041025 0.013924 -0.000418 0.105493 8 H 0.077299 0.045181 -0.091471 -0.010863 0.004839 -0.019681 9 C -0.002852 0.011770 -0.012408 -0.003076 -0.000967 -0.024608 10 H 0.000087 0.000146 -0.000187 0.000170 -0.000003 -0.057805 11 H -0.000025 0.000603 -0.000029 -0.000711 -0.000023 -0.022360 12 H 0.000252 -0.000727 0.000748 -0.000004 0.000030 -0.021208 13 C -0.032818 -0.025219 -0.068886 0.002921 -0.007523 0.000784 14 H 0.008287 -0.061461 0.022534 0.001054 -0.002400 0.003500 15 H 0.006835 -0.016400 -0.045567 0.001094 -0.011802 -0.000998 16 H -0.011114 -0.047887 -0.013453 -0.000294 0.000366 -0.000459 17 H 0.039388 -0.010109 -0.056650 -0.009023 0.003991 0.301447 7 8 9 10 11 12 1 O 0.001877 0.077299 -0.002852 0.000087 -0.000025 0.000252 2 C -0.019073 0.045181 0.011770 0.000146 0.000603 -0.000727 3 C 0.041025 -0.091471 -0.012408 -0.000187 -0.000029 0.000748 4 H 0.013924 -0.010863 -0.003076 0.000170 -0.000711 -0.000004 5 H -0.000418 0.004839 -0.000967 -0.000003 -0.000023 0.000030 6 C 0.105493 -0.019681 -0.024608 -0.057805 -0.022360 -0.021208 7 O 8.693364 -0.094705 -0.054296 0.002530 0.000280 -0.011568 8 H -0.094705 0.659745 0.007833 0.000113 0.000205 0.000279 9 C -0.054296 0.007833 5.943354 0.418566 0.389512 0.388669 10 H 0.002530 0.000113 0.418566 0.360152 0.005255 0.017305 11 H 0.000280 0.000205 0.389512 0.005255 0.385980 0.011145 12 H -0.011568 0.000279 0.388669 0.017305 0.011145 0.348745 13 C -0.000740 -0.023343 -0.000306 0.000002 -0.000038 0.000028 14 H 0.000686 -0.007385 -0.000015 -0.000003 0.000007 -0.000013 15 H -0.000235 -0.003630 -0.000016 0.000002 -0.000007 0.000004 16 H -0.000078 0.006744 0.000006 0.000000 -0.000002 0.000001 17 H -0.040709 0.021251 -0.105606 -0.000940 -0.000941 -0.008439 13 14 15 16 17 1 O -0.032818 0.008287 0.006835 -0.011114 0.039388 2 C -0.025219 -0.061461 -0.016400 -0.047887 -0.010109 3 C -0.068886 0.022534 -0.045567 -0.013453 -0.056650 4 H 0.002921 0.001054 0.001094 -0.000294 -0.009023 5 H -0.007523 -0.002400 -0.011802 0.000366 0.003991 6 C 0.000784 0.003500 -0.000998 -0.000459 0.301447 7 O -0.000740 0.000686 -0.000235 -0.000078 -0.040709 8 H -0.023343 -0.007385 -0.003630 0.006744 0.021251 9 C -0.000306 -0.000015 -0.000016 0.000006 -0.105606 10 H 0.000002 -0.000003 0.000002 0.000000 -0.000940 11 H -0.000038 0.000007 -0.000007 -0.000002 -0.000941 12 H 0.000028 -0.000013 0.000004 0.000001 -0.008439 13 C 5.978106 0.415058 0.409758 0.423667 0.000267 14 H 0.415058 0.369065 0.008686 0.009434 -0.004185 15 H 0.409758 0.008686 0.366497 0.016301 0.000572 16 H 0.423667 0.009434 0.016301 0.354930 0.000702 17 H 0.000267 -0.004185 0.000572 0.000702 0.694431 Mulliken charges: 1 1 O -0.629617 2 C 0.685546 3 C -0.458879 4 H 0.169425 5 H 0.133812 6 C 0.634498 7 O -0.637357 8 H 0.427590 9 C -0.955558 10 H 0.254611 11 H 0.231147 12 H 0.274753 13 C -1.071719 14 H 0.237150 15 H 0.268908 16 H 0.261135 17 H 0.174553 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.202027 2 C 0.685546 3 C -0.155641 6 C 0.809051 7 O -0.637357 9 C -0.195047 13 C -0.304525 Electronic spatial extent (au): = 1206.3159 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5445 Y= -2.8882 Z= 1.7323 Tot= 4.2210 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2719 YY= -48.4271 ZZ= -44.4683 XY= -0.2620 XZ= -2.1253 YZ= 1.0048 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7839 YY= -5.3714 ZZ= -1.4125 XY= -0.2620 XZ= -2.1253 YZ= 1.0048 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.9863 YYY= -43.9000 ZZZ= 16.0927 XYY= 0.4462 XXY= -21.6900 XXZ= 14.1449 XZZ= -6.9632 YZZ= -12.7134 YYZ= 3.0849 XYZ= -3.8017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1085.0496 YYYY= -252.3100 ZZZZ= -167.2195 XXXY= 53.4160 XXXZ= 1.5716 YYYX= 54.0472 YYYZ= -0.0393 ZZZX= 12.9452 ZZZY= -3.9913 XXYY= -250.5440 XXZZ= -225.5224 YYZZ= -70.0057 XXYZ= 3.5207 YYXZ= -6.0417 ZZXY= 17.2774 N-N= 2.952892003033D+02 E-N=-1.401074968639D+03 KE= 3.453079958924D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.725 5.297 86.300 6.020 2.362 84.886 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000018174 -0.000070034 0.000010265 2 6 0.000025380 0.000001298 0.000000206 3 6 0.000075695 -0.000019149 -0.000005989 4 1 0.000057654 -0.000046733 -0.000000838 5 1 0.000099673 0.000029856 -0.000023705 6 6 -0.000061549 -0.000072533 -0.000027421 7 8 -0.000014448 -0.000087379 -0.000003300 8 1 -0.000012058 -0.000061860 0.000020411 9 6 -0.000030580 0.000016988 0.000024003 10 1 -0.000041613 0.000097054 0.000086810 11 1 -0.000200125 0.000128340 0.000029160 12 1 -0.000006957 0.000063709 0.000005292 13 6 0.000065400 0.000025427 -0.000003652 14 1 0.000052526 -0.000009101 -0.000012391 15 1 0.000086545 0.000072370 -0.000012585 16 1 -0.000000459 0.000045325 0.000024030 17 1 -0.000076909 -0.000113579 -0.000110297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200125 RMS 0.000060631 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt177 Step number 1 out of a maximum of 40 Point Number: 84 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 8.39328 # OF POINTS ALONG THE PATH = 177 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.227546 1.331159 0.135137 2 6 0 1.595997 0.080829 -0.250221 3 6 0 0.974537 -0.621701 -1.197405 4 1 0 0.133304 -0.219202 -1.744342 5 1 0 1.322255 -1.612674 -1.444764 6 6 0 -1.782553 0.595864 0.278443 7 8 0 -1.489039 1.484907 -0.488361 8 1 0 0.378295 1.574726 -0.273559 9 6 0 -3.101038 -0.093139 0.299988 10 1 0 -3.771837 0.314174 -0.450752 11 1 0 -2.933210 -1.158251 0.125042 12 1 0 -3.536435 -0.003928 1.296679 13 6 0 2.779432 -0.397796 0.523814 14 1 0 2.548847 -0.404768 1.590040 15 1 0 3.070252 -1.397379 0.212937 16 1 0 3.619685 0.281985 0.376035 17 1 0 -1.036038 0.245193 1.011290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.359258 0.000000 3 C 2.377677 1.333011 0.000000 4 H 2.670848 2.112318 1.081119 0.000000 5 H 3.342336 2.090411 1.078945 1.856102 0.000000 6 C 3.101917 3.458229 3.355911 2.902844 4.181736 7 O 2.791455 3.397881 3.318094 2.667110 4.291048 8 H 0.973439 1.927452 2.456276 2.332682 3.524529 9 C 4.559873 4.732350 4.374000 3.828335 4.991860 10 H 5.135304 5.376644 4.895040 4.148251 5.536296 11 H 4.848624 4.710611 4.160196 3.712131 4.558483 12 H 5.082042 5.361151 5.191432 4.770863 5.806069 13 C 2.355570 1.492894 2.504072 3.489760 2.733970 14 H 2.622217 2.128448 3.208639 4.121576 3.489068 15 H 3.293408 2.138468 2.642492 3.720847 2.418639 16 H 2.623190 2.127904 3.207674 4.111209 3.490448 17 H 2.659093 2.923360 3.110024 3.029279 3.878842 6 7 8 9 10 6 C 0.000000 7 O 1.210180 0.000000 8 H 2.435599 1.881793 0.000000 9 C 1.487815 2.389616 3.900832 0.000000 10 H 2.137364 2.565774 4.340966 1.086041 0.000000 11 H 2.103441 3.073789 4.312089 1.092354 1.789656 12 H 2.114866 3.097552 4.503655 1.091294 1.791680 13 C 4.675391 4.773774 3.208132 5.892610 6.661517 14 H 4.634930 4.918856 3.478893 5.803667 6.680775 15 H 5.246621 5.439350 4.039396 6.308205 7.084072 16 H 5.412229 5.319141 3.549614 6.731614 7.437688 17 H 1.103322 1.997762 2.327839 2.210123 3.102728 11 12 13 14 15 11 H 0.000000 12 H 1.751878 0.000000 13 C 5.776815 6.375158 0.000000 14 H 5.724238 6.105521 1.090897 0.000000 15 H 6.008865 6.838459 1.086456 1.775825 0.000000 16 H 6.713993 7.220761 1.090855 1.758446 1.774469 17 H 2.520784 2.528931 3.899857 3.689011 4.494111 16 17 16 H 0.000000 17 H 4.699006 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9452261 1.1041603 1.0402027 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 295.1423911429 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.227546 1.331159 0.135137 2 C 2 1.9255 1.100 1.595997 0.080829 -0.250221 3 C 3 1.9255 1.100 0.974537 -0.621701 -1.197405 4 H 4 1.4430 1.100 0.133304 -0.219202 -1.744342 5 H 5 1.4430 1.100 1.322255 -1.612674 -1.444764 6 C 6 1.9255 1.100 -1.782553 0.595864 0.278443 7 O 7 1.7500 1.100 -1.489039 1.484907 -0.488361 8 H 8 1.4430 1.100 0.378295 1.574726 -0.273559 9 C 9 1.9255 1.100 -3.101038 -0.093139 0.299988 10 H 10 1.4430 1.100 -3.771837 0.314174 -0.450752 11 H 11 1.4430 1.100 -2.933210 -1.158251 0.125042 12 H 12 1.4430 1.100 -3.536435 -0.003928 1.296679 13 C 13 1.9255 1.100 2.779432 -0.397796 0.523814 14 H 14 1.4430 1.100 2.548847 -0.404768 1.590040 15 H 15 1.4430 1.100 3.070252 -1.397379 0.212937 16 H 16 1.4430 1.100 3.619685 0.281985 0.376035 17 H 17 1.4430 1.100 -1.036038 0.245193 1.011290 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.68D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000321 -0.003051 0.000078 Rot= 1.000000 0.000315 0.000184 -0.000189 Ang= 0.05 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6015168. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1402. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 1415 1164. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1402. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-13 for 1011 954. Error on total polarization charges = 0.01190 SCF Done: E(RM062X) = -346.967365145 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11954193D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 8.62D-02 6.18D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 4.97D-03 1.05D-02. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 1.59D-04 2.90D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 1.78D-06 2.24D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 1.25D-08 1.14D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 6.32D-11 8.24D-07. 39 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 2.69D-13 4.68D-08. 3 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 1.06D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 330 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64933 -19.64279 -10.64729 -10.60050 -10.54639 Alpha occ. eigenvalues -- -10.53142 -10.51329 -1.19825 -1.17410 -0.87607 Alpha occ. eigenvalues -- -0.85883 -0.78606 -0.67938 -0.67173 -0.58430 Alpha occ. eigenvalues -- -0.56139 -0.54073 -0.53222 -0.52329 -0.50934 Alpha occ. eigenvalues -- -0.47228 -0.46077 -0.44968 -0.44039 -0.43317 Alpha occ. eigenvalues -- -0.42219 -0.35417 -0.28885 Alpha virt. eigenvalues -- 0.00010 0.01326 0.02934 0.03798 0.03865 Alpha virt. eigenvalues -- 0.05484 0.05797 0.06880 0.07401 0.08005 Alpha virt. eigenvalues -- 0.08986 0.09094 0.10184 0.11126 0.11931 Alpha virt. eigenvalues -- 0.12533 0.13985 0.14160 0.15258 0.15616 Alpha virt. eigenvalues -- 0.16209 0.17002 0.17348 0.17743 0.18740 Alpha virt. eigenvalues -- 0.19819 0.21017 0.21539 0.22642 0.23345 Alpha virt. eigenvalues -- 0.23401 0.24163 0.25085 0.25544 0.26039 Alpha virt. eigenvalues -- 0.26177 0.26807 0.26980 0.27474 0.27872 Alpha virt. eigenvalues -- 0.27948 0.28960 0.29564 0.29833 0.30368 Alpha virt. eigenvalues -- 0.30840 0.31267 0.31555 0.32505 0.33181 Alpha virt. eigenvalues -- 0.33430 0.34043 0.34333 0.34725 0.35207 Alpha virt. eigenvalues -- 0.35325 0.36443 0.37758 0.37985 0.38545 Alpha virt. eigenvalues -- 0.39307 0.39698 0.40340 0.41402 0.41898 Alpha virt. eigenvalues -- 0.42009 0.42758 0.43091 0.43701 0.44261 Alpha virt. eigenvalues -- 0.44405 0.45313 0.46137 0.46887 0.47540 Alpha virt. eigenvalues -- 0.47972 0.48660 0.48972 0.50098 0.51382 Alpha virt. eigenvalues -- 0.52046 0.52423 0.54114 0.54540 0.54739 Alpha virt. eigenvalues -- 0.55519 0.56628 0.57570 0.58287 0.59290 Alpha virt. eigenvalues -- 0.60584 0.61303 0.61806 0.63144 0.64086 Alpha virt. eigenvalues -- 0.65303 0.65876 0.66371 0.67068 0.68475 Alpha virt. eigenvalues -- 0.69084 0.70118 0.70627 0.70985 0.71585 Alpha virt. eigenvalues -- 0.73233 0.73845 0.74395 0.74669 0.75112 Alpha virt. eigenvalues -- 0.76014 0.76543 0.77063 0.78585 0.78743 Alpha virt. eigenvalues -- 0.79476 0.80317 0.81119 0.82822 0.83383 Alpha virt. eigenvalues -- 0.84776 0.84942 0.85802 0.88471 0.89515 Alpha virt. eigenvalues -- 0.91647 0.94268 0.96901 0.97380 0.98000 Alpha virt. eigenvalues -- 0.99217 1.00326 1.01226 1.02818 1.04446 Alpha virt. eigenvalues -- 1.04903 1.07203 1.07621 1.07904 1.09383 Alpha virt. eigenvalues -- 1.10863 1.11655 1.13453 1.14618 1.15732 Alpha virt. eigenvalues -- 1.18656 1.20358 1.21630 1.22282 1.23685 Alpha virt. eigenvalues -- 1.24642 1.24988 1.26411 1.26805 1.27472 Alpha virt. eigenvalues -- 1.29200 1.31270 1.31865 1.33546 1.34294 Alpha virt. eigenvalues -- 1.34905 1.36656 1.38595 1.38945 1.41522 Alpha virt. eigenvalues -- 1.43823 1.45233 1.46564 1.48901 1.51934 Alpha virt. eigenvalues -- 1.53739 1.55535 1.55928 1.57404 1.58596 Alpha virt. eigenvalues -- 1.60786 1.63258 1.63526 1.64512 1.64945 Alpha virt. eigenvalues -- 1.65910 1.66653 1.68579 1.69112 1.69547 Alpha virt. eigenvalues -- 1.73029 1.76055 1.81396 1.83485 1.85708 Alpha virt. eigenvalues -- 1.86948 1.87694 1.89913 1.90571 1.92969 Alpha virt. eigenvalues -- 1.95912 2.00115 2.02245 2.06235 2.07898 Alpha virt. eigenvalues -- 2.11136 2.12345 2.14911 2.17995 2.18966 Alpha virt. eigenvalues -- 2.20118 2.23536 2.28032 2.29045 2.31277 Alpha virt. eigenvalues -- 2.35452 2.41501 2.44291 2.48039 2.51550 Alpha virt. eigenvalues -- 2.54709 2.58218 2.63659 2.67142 2.70180 Alpha virt. eigenvalues -- 2.71849 2.73809 2.75782 2.78877 2.80156 Alpha virt. eigenvalues -- 2.81384 2.82658 2.84202 2.85594 2.86623 Alpha virt. eigenvalues -- 2.87925 2.89225 2.90114 2.91218 2.93618 Alpha virt. eigenvalues -- 2.95304 2.95787 2.97218 2.98631 3.00417 Alpha virt. eigenvalues -- 3.01721 3.04213 3.04814 3.05446 3.05829 Alpha virt. eigenvalues -- 3.06278 3.07652 3.10276 3.11555 3.13359 Alpha virt. eigenvalues -- 3.13592 3.16239 3.17198 3.22551 3.23137 Alpha virt. eigenvalues -- 3.24265 3.25035 3.26198 3.26677 3.28482 Alpha virt. eigenvalues -- 3.30941 3.32841 3.32982 3.34326 3.36691 Alpha virt. eigenvalues -- 3.37507 3.40104 3.40817 3.43291 3.46110 Alpha virt. eigenvalues -- 3.46574 3.47775 3.48755 3.50689 3.51485 Alpha virt. eigenvalues -- 3.51928 3.52698 3.54195 3.54475 3.55591 Alpha virt. eigenvalues -- 3.56626 3.60348 3.61853 3.64478 3.66275 Alpha virt. eigenvalues -- 3.68140 3.69787 3.70187 3.72722 3.73397 Alpha virt. eigenvalues -- 3.73766 3.77302 3.78913 3.85614 3.87779 Alpha virt. eigenvalues -- 3.88566 3.90142 3.90874 3.92304 3.94783 Alpha virt. eigenvalues -- 3.96271 3.97290 3.98829 3.99276 4.01410 Alpha virt. eigenvalues -- 4.03373 4.05794 4.07369 4.09265 4.09701 Alpha virt. eigenvalues -- 4.10379 4.12075 4.13096 4.13621 4.14949 Alpha virt. eigenvalues -- 4.16733 4.18460 4.19300 4.20722 4.21180 Alpha virt. eigenvalues -- 4.25419 4.26006 4.27318 4.29420 4.34592 Alpha virt. eigenvalues -- 4.35966 4.37609 4.38061 4.43252 4.44684 Alpha virt. eigenvalues -- 4.47501 4.51907 4.54022 4.59872 4.61272 Alpha virt. eigenvalues -- 4.64461 4.65828 4.66614 4.68079 4.69514 Alpha virt. eigenvalues -- 4.71602 4.75623 4.76998 4.81957 4.83610 Alpha virt. eigenvalues -- 4.89685 4.92091 4.96509 4.97825 5.00630 Alpha virt. eigenvalues -- 5.04614 5.07008 5.09632 5.10060 5.12850 Alpha virt. eigenvalues -- 5.16185 5.19661 5.22366 5.23595 5.25153 Alpha virt. eigenvalues -- 5.28082 5.30640 5.31557 5.34603 5.35839 Alpha virt. eigenvalues -- 5.38689 5.40298 5.40926 5.45214 5.47781 Alpha virt. eigenvalues -- 5.50844 5.51791 5.57366 5.58376 5.61209 Alpha virt. eigenvalues -- 5.63906 5.67485 5.68877 5.69822 5.72806 Alpha virt. eigenvalues -- 5.85909 5.93024 6.13310 6.20613 6.26286 Alpha virt. eigenvalues -- 6.40254 6.44595 6.55575 6.67704 6.73829 Alpha virt. eigenvalues -- 6.80930 6.83856 6.85976 6.87166 6.94122 Alpha virt. eigenvalues -- 7.11638 7.22518 7.25356 7.50846 7.65252 Alpha virt. eigenvalues -- 23.19396 23.62485 23.72280 23.80082 23.90466 Alpha virt. eigenvalues -- 44.39570 44.58548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.708078 -0.074317 -0.045612 -0.004242 -0.004874 -0.035437 2 C -0.074317 5.873920 -0.219657 -0.152787 -0.043152 0.053205 3 C -0.045612 -0.219657 5.967782 0.499598 0.454968 0.024843 4 H -0.004242 -0.152787 0.499598 0.539478 -0.047340 0.003525 5 H -0.004874 -0.043152 0.454968 -0.047340 0.526832 -0.006847 6 C -0.035437 0.053205 0.024843 0.003525 -0.006847 5.054432 7 O 0.001742 -0.020010 0.041702 0.014010 -0.000381 0.106833 8 H 0.076669 0.044358 -0.090909 -0.011330 0.004845 -0.020874 9 C -0.002839 0.011476 -0.011624 -0.002877 -0.000984 -0.022309 10 H 0.000090 0.000176 -0.000197 0.000158 -0.000006 -0.059126 11 H -0.000015 0.000522 -0.000038 -0.000688 -0.000013 -0.022077 12 H 0.000246 -0.000707 0.000736 -0.000005 0.000029 -0.020852 13 C -0.033274 -0.024256 -0.069795 0.002866 -0.007546 0.001122 14 H 0.008226 -0.061221 0.022342 0.001097 -0.002362 0.003541 15 H 0.006823 -0.016328 -0.045515 0.001114 -0.011802 -0.000974 16 H -0.010980 -0.048160 -0.013296 -0.000321 0.000344 -0.000474 17 H 0.039394 -0.009249 -0.057507 -0.009666 0.004030 0.301075 7 8 9 10 11 12 1 O 0.001742 0.076669 -0.002839 0.000090 -0.000015 0.000246 2 C -0.020010 0.044358 0.011476 0.000176 0.000522 -0.000707 3 C 0.041702 -0.090909 -0.011624 -0.000197 -0.000038 0.000736 4 H 0.014010 -0.011330 -0.002877 0.000158 -0.000688 -0.000005 5 H -0.000381 0.004845 -0.000984 -0.000006 -0.000013 0.000029 6 C 0.106833 -0.020874 -0.022309 -0.059126 -0.022077 -0.020852 7 O 8.694432 -0.095884 -0.055091 0.003332 0.000030 -0.011651 8 H -0.095884 0.661463 0.007572 0.000076 0.000229 0.000303 9 C -0.055091 0.007572 5.941945 0.419844 0.389651 0.389163 10 H 0.003332 0.000076 0.419844 0.360831 0.005111 0.016757 11 H 0.000030 0.000229 0.389651 0.005111 0.384640 0.011329 12 H -0.011651 0.000303 0.389163 0.016757 0.011329 0.349132 13 C -0.000928 -0.023200 -0.000264 0.000002 -0.000034 0.000025 14 H 0.000683 -0.007388 -0.000006 -0.000003 0.000006 -0.000013 15 H -0.000232 -0.003656 -0.000018 0.000002 -0.000006 0.000004 16 H -0.000069 0.006746 0.000005 0.000000 -0.000002 0.000001 17 H -0.040832 0.022348 -0.105570 -0.001061 -0.000945 -0.008820 13 14 15 16 17 1 O -0.033274 0.008226 0.006823 -0.010980 0.039394 2 C -0.024256 -0.061221 -0.016328 -0.048160 -0.009249 3 C -0.069795 0.022342 -0.045515 -0.013296 -0.057507 4 H 0.002866 0.001097 0.001114 -0.000321 -0.009666 5 H -0.007546 -0.002362 -0.011802 0.000344 0.004030 6 C 0.001122 0.003541 -0.000974 -0.000474 0.301075 7 O -0.000928 0.000683 -0.000232 -0.000069 -0.040832 8 H -0.023200 -0.007388 -0.003656 0.006746 0.022348 9 C -0.000264 -0.000006 -0.000018 0.000005 -0.105570 10 H 0.000002 -0.000003 0.000002 0.000000 -0.001061 11 H -0.000034 0.000006 -0.000006 -0.000002 -0.000945 12 H 0.000025 -0.000013 0.000004 0.000001 -0.008820 13 C 5.979252 0.414970 0.409647 0.423716 0.000106 14 H 0.414970 0.368854 0.008726 0.009509 -0.004201 15 H 0.409647 0.008726 0.366502 0.016260 0.000554 16 H 0.423716 0.009509 0.016260 0.354899 0.000699 17 H 0.000106 -0.004201 0.000554 0.000699 0.698748 Mulliken charges: 1 1 O -0.629677 2 C 0.686186 3 C -0.457820 4 H 0.167408 5 H 0.134259 6 C 0.640392 7 O -0.637685 8 H 0.428633 9 C -0.958075 10 H 0.254012 11 H 0.232299 12 H 0.274323 13 C -1.072411 14 H 0.237238 15 H 0.268899 16 H 0.261123 17 H 0.170896 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.201044 2 C 0.686186 3 C -0.156152 6 C 0.811288 7 O -0.637685 9 C -0.197440 13 C -0.305152 APT charges: 1 1 O -0.703191 2 C 0.775797 3 C -0.878641 4 H 0.281885 5 H 0.446834 6 C 0.667484 7 O -0.551795 8 H 0.617287 9 C -1.956547 10 H 0.664150 11 H 0.267575 12 H 0.660862 13 C -2.065395 14 H 0.310629 15 H 0.544123 16 H 0.689472 17 H 0.229471 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.085904 2 C 0.775797 3 C -0.149923 6 C 0.896955 7 O -0.551795 9 C -0.363960 13 C -0.521171 Electronic spatial extent (au): = 1209.7371 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5647 Y= -2.8797 Z= 1.7310 Tot= 4.2269 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1632 YY= -48.4112 ZZ= -44.4860 XY= -0.2708 XZ= -2.1368 YZ= 1.0030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8569 YY= -5.3911 ZZ= -1.4658 XY= -0.2708 XZ= -2.1368 YZ= 1.0030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.2689 YYY= -43.5976 ZZZ= 16.1201 XYY= 0.3810 XXY= -21.5592 XXZ= 14.1903 XZZ= -6.9757 YZZ= -12.6906 YYZ= 3.0844 XYZ= -3.7809 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1090.2123 YYYY= -250.6276 ZZZZ= -167.4718 XXXY= 53.5751 XXXZ= 1.8285 YYYX= 54.3252 YYYZ= -0.1958 ZZZX= 13.1578 ZZZY= -4.1043 XXYY= -250.9403 XXZZ= -226.6824 YYZZ= -69.7684 XXYZ= 3.5341 YYXZ= -5.9448 ZZXY= 17.3102 N-N= 2.951423911429D+02 E-N=-1.400783122150D+03 KE= 3.453079270886D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.718 5.259 86.245 5.948 2.395 84.918 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000017158 -0.000069367 0.000009480 2 6 0.000024773 0.000001233 0.000000187 3 6 0.000072994 -0.000019661 -0.000005378 4 1 0.000055889 -0.000047735 0.000000583 5 1 0.000096426 0.000029271 -0.000021726 6 6 -0.000059031 -0.000070684 -0.000027117 7 8 -0.000013990 -0.000085513 -0.000000832 8 1 -0.000012102 -0.000061429 0.000020012 9 6 -0.000028050 0.000014399 0.000020760 10 1 -0.000036827 0.000094179 0.000086387 11 1 -0.000196586 0.000130494 0.000029624 12 1 -0.000007087 0.000060837 0.000005517 13 6 0.000064503 0.000025788 -0.000004547 14 1 0.000052815 -0.000007580 -0.000012712 15 1 0.000084536 0.000072796 -0.000012255 16 1 -0.000001597 0.000044268 0.000022330 17 1 -0.000079508 -0.000111295 -0.000110313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196586 RMS 0.000059716 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt178 Step number 1 out of a maximum of 40 Point Number: 85 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 8.49319 # OF POINTS ALONG THE PATH = 178 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.224726 1.326619 0.138606 2 6 0 1.600513 0.079440 -0.249649 3 6 0 0.983351 -0.624156 -1.198823 4 1 0 0.139907 -0.224941 -1.744770 5 1 0 1.336647 -1.612503 -1.448660 6 6 0 -1.786734 0.588631 0.274499 7 8 0 -1.489208 1.477007 -0.491536 8 1 0 0.375038 1.566936 -0.271335 9 6 0 -3.112089 -0.086612 0.302961 10 1 0 -3.783074 0.328931 -0.443024 11 1 0 -2.957081 -1.153210 0.125955 12 1 0 -3.540306 0.006216 1.302424 13 6 0 2.786342 -0.394387 0.523663 14 1 0 2.555276 -0.405677 1.589740 15 1 0 3.083159 -1.391375 0.210203 16 1 0 3.622661 0.290691 0.378238 17 1 0 -1.039129 0.228391 1.001509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.359195 0.000000 3 C 2.377499 1.332992 0.000000 4 H 2.670445 2.112204 1.081124 0.000000 5 H 3.342211 2.090437 1.078919 1.856125 0.000000 6 C 3.103544 3.465176 3.363762 2.907110 4.191632 7 O 2.790186 3.399717 3.320947 2.668564 4.294952 8 H 0.973537 1.927408 2.455843 2.331764 3.524148 9 C 4.564231 4.747796 4.395103 3.845492 5.018742 10 H 5.139235 5.392833 4.919188 4.170263 5.567047 11 H 4.861812 4.736261 4.190696 3.735321 4.596353 12 H 5.079711 5.370503 5.207405 4.783595 5.828669 13 C 2.355584 1.492888 2.504102 3.489716 2.734132 14 H 2.622404 2.128442 3.208546 4.121363 3.489035 15 H 3.293386 2.138458 2.642570 3.720917 2.418890 16 H 2.623102 2.127899 3.207807 4.111279 3.490783 17 H 2.660028 2.924943 3.107849 3.022860 3.877697 6 7 8 9 10 6 C 0.000000 7 O 1.210183 0.000000 8 H 2.434805 1.879359 0.000000 9 C 1.487726 2.389534 3.901806 0.000000 10 H 2.137207 2.565590 4.341892 1.085997 0.000000 11 H 2.103755 3.074733 4.319728 1.092240 1.789621 12 H 2.114438 3.096533 4.499164 1.091290 1.791555 13 C 4.684168 4.776303 3.208301 5.910577 6.679438 14 H 4.644519 4.922811 3.479690 5.820364 6.696750 15 H 5.257415 5.443032 4.039481 6.331833 7.108538 16 H 5.418587 5.319310 3.549338 6.745731 7.451231 17 H 1.103281 1.997698 2.326307 2.210059 3.102582 11 12 13 14 15 11 H 0.000000 12 H 1.751713 0.000000 13 C 5.806969 6.386972 0.000000 14 H 5.752178 6.116235 1.090889 0.000000 15 H 6.045521 6.856858 1.086436 1.775777 0.000000 16 H 6.741031 7.227942 1.090830 1.758402 1.774442 17 H 2.520705 2.528991 3.905178 3.697000 4.499230 16 17 16 H 0.000000 17 H 4.703684 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9693170 1.0987794 1.0367272 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 295.0026725055 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.224726 1.326619 0.138606 2 C 2 1.9255 1.100 1.600513 0.079440 -0.249649 3 C 3 1.9255 1.100 0.983351 -0.624156 -1.198823 4 H 4 1.4430 1.100 0.139907 -0.224941 -1.744770 5 H 5 1.4430 1.100 1.336647 -1.612503 -1.448660 6 C 6 1.9255 1.100 -1.786734 0.588631 0.274499 7 O 7 1.7500 1.100 -1.489208 1.477007 -0.491536 8 H 8 1.4430 1.100 0.375038 1.566936 -0.271335 9 C 9 1.9255 1.100 -3.112089 -0.086612 0.302961 10 H 10 1.4430 1.100 -3.783074 0.328931 -0.443024 11 H 11 1.4430 1.100 -2.957081 -1.153210 0.125955 12 H 12 1.4430 1.100 -3.540306 0.006216 1.302424 13 C 13 1.9255 1.100 2.786342 -0.394387 0.523663 14 H 14 1.4430 1.100 2.555276 -0.405677 1.589740 15 H 15 1.4430 1.100 3.083159 -1.391375 0.210203 16 H 16 1.4430 1.100 3.622661 0.290691 0.378238 17 H 17 1.4430 1.100 -1.039129 0.228391 1.001509 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.68D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000315 -0.003045 0.000117 Rot= 1.000000 0.000326 0.000171 -0.000190 Ang= 0.05 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5972763. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1383. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1411 1164. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1383. Iteration 1 A^-1*A deviation from orthogonality is 3.69D-14 for 986 953. Error on total polarization charges = 0.01190 SCF Done: E(RM062X) = -346.967403412 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.12134495D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64947 -19.64266 -10.64736 -10.60041 -10.54641 Alpha occ. eigenvalues -- -10.53138 -10.51321 -1.19837 -1.17401 -0.87600 Alpha occ. eigenvalues -- -0.85892 -0.78601 -0.67947 -0.67168 -0.58439 Alpha occ. eigenvalues -- -0.56134 -0.54060 -0.53231 -0.52336 -0.50931 Alpha occ. eigenvalues -- -0.47234 -0.46071 -0.44970 -0.44026 -0.43318 Alpha occ. eigenvalues -- -0.42223 -0.35427 -0.28876 Alpha virt. eigenvalues -- 0.00007 0.01324 0.02932 0.03803 0.03872 Alpha virt. eigenvalues -- 0.05469 0.05797 0.06904 0.07395 0.08003 Alpha virt. eigenvalues -- 0.08996 0.09101 0.10183 0.11111 0.11933 Alpha virt. eigenvalues -- 0.12501 0.14010 0.14148 0.15265 0.15607 Alpha virt. eigenvalues -- 0.16225 0.17050 0.17332 0.17725 0.18777 Alpha virt. eigenvalues -- 0.19775 0.21045 0.21530 0.22666 0.23323 Alpha virt. eigenvalues -- 0.23392 0.24154 0.25108 0.25550 0.26018 Alpha virt. eigenvalues -- 0.26208 0.26767 0.26974 0.27458 0.27856 Alpha virt. eigenvalues -- 0.27958 0.28952 0.29535 0.29809 0.30351 Alpha virt. eigenvalues -- 0.30840 0.31290 0.31541 0.32503 0.33189 Alpha virt. eigenvalues -- 0.33396 0.34058 0.34310 0.34721 0.35181 Alpha virt. eigenvalues -- 0.35309 0.36431 0.37753 0.37974 0.38549 Alpha virt. eigenvalues -- 0.39313 0.39671 0.40314 0.41413 0.41920 Alpha virt. eigenvalues -- 0.41994 0.42736 0.43104 0.43676 0.44261 Alpha virt. eigenvalues -- 0.44356 0.45268 0.46149 0.46891 0.47488 Alpha virt. eigenvalues -- 0.48000 0.48652 0.48966 0.50084 0.51399 Alpha virt. eigenvalues -- 0.52049 0.52424 0.54072 0.54548 0.54768 Alpha virt. eigenvalues -- 0.55538 0.56665 0.57606 0.58241 0.59195 Alpha virt. eigenvalues -- 0.60587 0.61321 0.61844 0.63164 0.64052 Alpha virt. eigenvalues -- 0.65292 0.65853 0.66347 0.67048 0.68552 Alpha virt. eigenvalues -- 0.69087 0.70117 0.70630 0.71023 0.71601 Alpha virt. eigenvalues -- 0.73234 0.73812 0.74421 0.74614 0.75116 Alpha virt. eigenvalues -- 0.75990 0.76597 0.77067 0.78480 0.78750 Alpha virt. eigenvalues -- 0.79475 0.80272 0.81112 0.82843 0.83386 Alpha virt. eigenvalues -- 0.84716 0.84947 0.85736 0.88468 0.89622 Alpha virt. eigenvalues -- 0.91675 0.94274 0.96947 0.97240 0.98040 Alpha virt. eigenvalues -- 0.99282 1.00325 1.01216 1.02797 1.04471 Alpha virt. eigenvalues -- 1.04866 1.07168 1.07574 1.07933 1.09354 Alpha virt. eigenvalues -- 1.10865 1.11601 1.13403 1.14676 1.15694 Alpha virt. eigenvalues -- 1.18638 1.20315 1.21636 1.22305 1.23694 Alpha virt. eigenvalues -- 1.24613 1.24993 1.26419 1.26764 1.27457 Alpha virt. eigenvalues -- 1.29176 1.31195 1.31779 1.33570 1.34273 Alpha virt. eigenvalues -- 1.34937 1.36654 1.38632 1.38986 1.41494 Alpha virt. eigenvalues -- 1.43698 1.45155 1.46510 1.48929 1.51966 Alpha virt. eigenvalues -- 1.53783 1.55485 1.55950 1.57491 1.58629 Alpha virt. eigenvalues -- 1.60832 1.63240 1.63534 1.64516 1.64882 Alpha virt. eigenvalues -- 1.65914 1.66626 1.68594 1.69118 1.69604 Alpha virt. eigenvalues -- 1.72981 1.76108 1.81408 1.83491 1.85692 Alpha virt. eigenvalues -- 1.86860 1.87664 1.89847 1.90576 1.93016 Alpha virt. eigenvalues -- 1.95726 2.00087 2.02250 2.06209 2.07927 Alpha virt. eigenvalues -- 2.11037 2.12353 2.14863 2.18077 2.18972 Alpha virt. eigenvalues -- 2.20078 2.23433 2.28070 2.29141 2.31266 Alpha virt. eigenvalues -- 2.35440 2.41503 2.44319 2.48055 2.51607 Alpha virt. eigenvalues -- 2.54732 2.58224 2.63670 2.67193 2.70216 Alpha virt. eigenvalues -- 2.71789 2.73849 2.75728 2.78901 2.80146 Alpha virt. eigenvalues -- 2.81407 2.82680 2.84184 2.85628 2.86645 Alpha virt. eigenvalues -- 2.87906 2.89239 2.90095 2.91255 2.93581 Alpha virt. eigenvalues -- 2.95222 2.95698 2.97250 2.98620 3.00414 Alpha virt. eigenvalues -- 3.01724 3.04270 3.04829 3.05420 3.05785 Alpha virt. eigenvalues -- 3.06143 3.07716 3.10322 3.11533 3.13304 Alpha virt. eigenvalues -- 3.13546 3.16226 3.17032 3.22506 3.23116 Alpha virt. eigenvalues -- 3.24250 3.24985 3.26192 3.26676 3.28495 Alpha virt. eigenvalues -- 3.30971 3.32801 3.32924 3.34255 3.36673 Alpha virt. eigenvalues -- 3.37505 3.40065 3.40800 3.43285 3.46016 Alpha virt. eigenvalues -- 3.46514 3.47756 3.48723 3.50664 3.51487 Alpha virt. eigenvalues -- 3.51909 3.52707 3.54173 3.54481 3.55564 Alpha virt. eigenvalues -- 3.56567 3.60313 3.61841 3.64555 3.66245 Alpha virt. eigenvalues -- 3.68160 3.69797 3.70264 3.72741 3.73391 Alpha virt. eigenvalues -- 3.73748 3.77349 3.78888 3.85620 3.87742 Alpha virt. eigenvalues -- 3.88570 3.90125 3.90830 3.92297 3.94721 Alpha virt. eigenvalues -- 3.96317 3.97234 3.98839 3.99262 4.01441 Alpha virt. eigenvalues -- 4.03371 4.05605 4.07339 4.09274 4.09698 Alpha virt. eigenvalues -- 4.10351 4.12057 4.13084 4.13595 4.14908 Alpha virt. eigenvalues -- 4.16754 4.18421 4.19321 4.20756 4.21211 Alpha virt. eigenvalues -- 4.25392 4.25924 4.27380 4.29368 4.34648 Alpha virt. eigenvalues -- 4.35967 4.37601 4.38015 4.43289 4.44809 Alpha virt. eigenvalues -- 4.47539 4.51902 4.54028 4.59914 4.61260 Alpha virt. eigenvalues -- 4.64501 4.65784 4.66599 4.68072 4.69457 Alpha virt. eigenvalues -- 4.71611 4.75636 4.77056 4.81970 4.83574 Alpha virt. eigenvalues -- 4.89706 4.92146 4.96521 4.97795 5.00658 Alpha virt. eigenvalues -- 5.04652 5.06932 5.09625 5.10064 5.12837 Alpha virt. eigenvalues -- 5.16188 5.19655 5.22419 5.23607 5.25291 Alpha virt. eigenvalues -- 5.28092 5.30672 5.31556 5.34604 5.35748 Alpha virt. eigenvalues -- 5.38673 5.40314 5.40935 5.45258 5.47947 Alpha virt. eigenvalues -- 5.50865 5.51797 5.57344 5.58381 5.61194 Alpha virt. eigenvalues -- 5.63908 5.67523 5.68881 5.69778 5.72827 Alpha virt. eigenvalues -- 5.85956 5.93051 6.13293 6.20598 6.26307 Alpha virt. eigenvalues -- 6.40261 6.44675 6.55405 6.67705 6.73854 Alpha virt. eigenvalues -- 6.81049 6.83847 6.85929 6.87196 6.94120 Alpha virt. eigenvalues -- 7.11707 7.22523 7.25398 7.50946 7.65293 Alpha virt. eigenvalues -- 23.19377 23.62432 23.72254 23.80102 23.90456 Alpha virt. eigenvalues -- 44.39508 44.58562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.707973 -0.072939 -0.046091 -0.003875 -0.004779 -0.035372 2 C -0.072939 5.868297 -0.212991 -0.154863 -0.043464 0.052718 3 C -0.046091 -0.212991 5.957749 0.501609 0.455508 0.025122 4 H -0.003875 -0.154863 0.501609 0.542312 -0.048076 0.003872 5 H -0.004779 -0.043464 0.455508 -0.048076 0.526867 -0.006943 6 C -0.035372 0.052718 0.025122 0.003872 -0.006943 5.046874 7 O 0.001607 -0.020905 0.042315 0.014122 -0.000343 0.108193 8 H 0.075945 0.043540 -0.090346 -0.011815 0.004850 -0.022100 9 C -0.002822 0.011167 -0.010869 -0.002683 -0.000996 -0.019994 10 H 0.000094 0.000204 -0.000204 0.000148 -0.000009 -0.060519 11 H -0.000005 0.000449 -0.000056 -0.000669 -0.000002 -0.021772 12 H 0.000240 -0.000688 0.000727 -0.000005 0.000028 -0.020501 13 C -0.033676 -0.023483 -0.070705 0.002814 -0.007593 0.001442 14 H 0.008168 -0.060973 0.022148 0.001138 -0.002325 0.003584 15 H 0.006812 -0.016273 -0.045457 0.001132 -0.011797 -0.000950 16 H -0.010865 -0.048393 -0.013154 -0.000347 0.000323 -0.000487 17 H 0.039352 -0.008330 -0.058398 -0.010320 0.004065 0.300562 7 8 9 10 11 12 1 O 0.001607 0.075945 -0.002822 0.000094 -0.000005 0.000240 2 C -0.020905 0.043540 0.011167 0.000204 0.000449 -0.000688 3 C 0.042315 -0.090346 -0.010869 -0.000204 -0.000056 0.000727 4 H 0.014122 -0.011815 -0.002683 0.000148 -0.000669 -0.000005 5 H -0.000343 0.004850 -0.000996 -0.000009 -0.000002 0.000028 6 C 0.108193 -0.022100 -0.019994 -0.060519 -0.021772 -0.020501 7 O 8.695588 -0.097076 -0.055925 0.004150 -0.000228 -0.011732 8 H -0.097076 0.663266 0.007309 0.000037 0.000253 0.000327 9 C -0.055925 0.007309 5.940557 0.421144 0.389788 0.389644 10 H 0.004150 0.000037 0.421144 0.361579 0.004944 0.016200 11 H -0.000228 0.000253 0.389788 0.004944 0.383333 0.011509 12 H -0.011732 0.000327 0.389644 0.016200 0.011509 0.349470 13 C -0.001120 -0.023079 -0.000223 0.000003 -0.000030 0.000022 14 H 0.000681 -0.007393 0.000001 -0.000002 0.000004 -0.000012 15 H -0.000229 -0.003684 -0.000019 0.000002 -0.000005 0.000003 16 H -0.000060 0.006755 0.000004 0.000000 -0.000002 0.000001 17 H -0.040991 0.023491 -0.105454 -0.001169 -0.000962 -0.009200 13 14 15 16 17 1 O -0.033676 0.008168 0.006812 -0.010865 0.039352 2 C -0.023483 -0.060973 -0.016273 -0.048393 -0.008330 3 C -0.070705 0.022148 -0.045457 -0.013154 -0.058398 4 H 0.002814 0.001138 0.001132 -0.000347 -0.010320 5 H -0.007593 -0.002325 -0.011797 0.000323 0.004065 6 C 0.001442 0.003584 -0.000950 -0.000487 0.300562 7 O -0.001120 0.000681 -0.000229 -0.000060 -0.040991 8 H -0.023079 -0.007393 -0.003684 0.006755 0.023491 9 C -0.000223 0.000001 -0.000019 0.000004 -0.105454 10 H 0.000003 -0.000002 0.000002 0.000000 -0.001169 11 H -0.000030 0.000004 -0.000005 -0.000002 -0.000962 12 H 0.000022 -0.000012 0.000003 0.000001 -0.009200 13 C 5.980675 0.414895 0.409551 0.423729 -0.000043 14 H 0.414895 0.368645 0.008765 0.009582 -0.004217 15 H 0.409551 0.008765 0.366487 0.016221 0.000536 16 H 0.423729 0.009582 0.016221 0.354864 0.000697 17 H -0.000043 -0.004217 0.000536 0.000697 0.703128 Mulliken charges: 1 1 O -0.629767 2 C 0.686927 3 C -0.456908 4 H 0.165506 5 H 0.134688 6 C 0.646271 7 O -0.638048 8 H 0.429722 9 C -0.960630 10 H 0.253398 11 H 0.233452 12 H 0.273967 13 C -1.073178 14 H 0.237311 15 H 0.268903 16 H 0.261133 17 H 0.167253 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.200045 2 C 0.686927 3 C -0.156714 6 C 0.813523 7 O -0.638048 9 C -0.199813 13 C -0.305830 Electronic spatial extent (au): = 1213.1016 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5849 Y= -2.8716 Z= 1.7295 Tot= 4.2331 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0544 YY= -48.3964 ZZ= -44.5029 XY= -0.2776 XZ= -2.1473 YZ= 1.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.9301 YY= -5.4118 ZZ= -1.5183 XY= -0.2776 XZ= -2.1473 YZ= 1.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.5493 YYY= -43.2979 ZZZ= 16.1462 XYY= 0.3168 XXY= -21.4307 XXZ= 14.2338 XZZ= -6.9892 YZZ= -12.6659 YYZ= 3.0835 XYZ= -3.7583 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1095.3088 YYYY= -248.9721 ZZZZ= -167.6929 XXXY= 53.7414 XXXZ= 2.0832 YYYX= 54.6063 YYYZ= -0.3603 ZZZX= 13.3743 ZZZY= -4.2245 XXYY= -251.3263 XXZZ= -227.8213 YYZZ= -69.5272 XXYZ= 3.5419 YYXZ= -5.8432 ZZXY= 17.3434 N-N= 2.950026725055D+02 E-N=-1.400505880972D+03 KE= 3.453085623087D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.709 5.221 86.192 5.875 2.428 84.942 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000018453 -0.000049670 0.000016735 2 6 0.000028976 -0.000004502 0.000002970 3 6 0.000066171 -0.000018890 -0.000007672 4 1 0.000050658 -0.000045250 -0.000000276 5 1 0.000098355 0.000014090 -0.000023946 6 6 -0.000047196 -0.000061990 -0.000027788 7 8 -0.000008736 -0.000069278 -0.000011666 8 1 -0.000017589 -0.000058403 0.000018488 9 6 -0.000051534 0.000028781 0.000023965 10 1 -0.000058038 0.000100374 0.000069548 11 1 -0.000179559 0.000085509 0.000018215 12 1 -0.000016657 0.000065086 0.000020578 13 6 0.000056548 0.000025097 -0.000003941 14 1 0.000049670 -0.000006374 -0.000007342 15 1 0.000087552 0.000057794 -0.000015917 16 1 0.000010355 0.000053148 0.000017972 17 1 -0.000050523 -0.000115523 -0.000089922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179559 RMS 0.000054555 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt179 Step number 1 out of a maximum of 40 Point Number: 86 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 8.59310 # OF POINTS ALONG THE PATH = 179 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.221899 1.322069 0.142067 2 6 0 1.605020 0.078033 -0.249060 3 6 0 0.992092 -0.626700 -1.200132 4 1 0 0.146377 -0.230830 -1.745041 5 1 0 1.350978 -1.612425 -1.452426 6 6 0 -1.790944 0.581434 0.270556 7 8 0 -1.489442 1.469227 -0.494629 8 1 0 0.371744 1.559117 -0.269068 9 6 0 -3.123143 -0.080065 0.305917 10 1 0 -3.794334 0.343763 -0.435268 11 1 0 -2.980879 -1.148113 0.126754 12 1 0 -3.544164 0.016261 1.308160 13 6 0 2.793323 -0.390928 0.523445 14 1 0 2.561869 -0.406500 1.589395 15 1 0 3.096133 -1.385326 0.207416 16 1 0 3.625682 0.299462 0.380275 17 1 0 -1.042212 0.211522 0.991642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.359186 0.000000 3 C 2.377396 1.332993 0.000000 4 H 2.670097 2.112107 1.081144 0.000000 5 H 3.342204 2.090521 1.078937 1.856203 0.000000 6 C 3.105200 3.472172 3.371617 2.911291 4.201589 7 O 2.788979 3.401679 3.323952 2.670137 4.299063 8 H 0.973646 1.927428 2.455506 2.330922 3.523906 9 C 4.568612 4.763247 4.416124 3.862502 5.045558 10 H 5.143246 5.409095 4.943348 4.192239 5.597813 11 H 4.874975 4.761842 4.221019 3.758292 4.634046 12 H 5.077426 5.379855 5.223269 4.796163 5.851142 13 C 2.355671 1.492900 2.504144 3.489696 2.734315 14 H 2.622638 2.128438 3.208450 4.121155 3.489009 15 H 3.293481 2.138507 2.642668 3.721022 2.419135 16 H 2.623099 2.127949 3.207999 4.111416 3.491186 17 H 2.661069 2.926601 3.105621 3.016264 3.876546 6 7 8 9 10 6 C 0.000000 7 O 1.210202 0.000000 8 H 2.433983 1.876957 0.000000 9 C 1.487813 2.389594 3.902789 0.000000 10 H 2.137346 2.565681 4.342914 1.086040 0.000000 11 H 2.104272 3.075870 4.327338 1.092275 1.789769 12 H 2.114196 3.095648 4.494706 1.091342 1.791475 13 C 4.693074 4.778988 3.208551 5.928619 6.697471 14 H 4.654281 4.926929 3.480544 5.837228 6.712933 15 H 5.268363 5.446911 4.039689 6.355533 7.133115 16 H 5.425070 5.319615 3.549154 6.759897 7.464831 17 H 1.103358 1.997708 2.324795 2.210320 3.102859 11 12 13 14 15 11 H 0.000000 12 H 1.751793 0.000000 13 C 5.837132 6.398853 0.000000 14 H 5.780257 6.127108 1.090900 0.000000 15 H 6.082175 6.875291 1.086460 1.775783 0.000000 16 H 6.768043 7.235182 1.090852 1.758423 1.774490 17 H 2.520926 2.529441 3.910688 3.705221 4.504535 16 17 16 H 0.000000 17 H 4.708582 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9933880 1.0934240 1.0332068 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 294.8545674940 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.221899 1.322069 0.142067 2 C 2 1.9255 1.100 1.605020 0.078033 -0.249060 3 C 3 1.9255 1.100 0.992092 -0.626700 -1.200132 4 H 4 1.4430 1.100 0.146377 -0.230830 -1.745041 5 H 5 1.4430 1.100 1.350978 -1.612425 -1.452426 6 C 6 1.9255 1.100 -1.790944 0.581434 0.270556 7 O 7 1.7500 1.100 -1.489442 1.469227 -0.494629 8 H 8 1.4430 1.100 0.371744 1.559117 -0.269068 9 C 9 1.9255 1.100 -3.123143 -0.080065 0.305917 10 H 10 1.4430 1.100 -3.794334 0.343763 -0.435268 11 H 11 1.4430 1.100 -2.980879 -1.148113 0.126754 12 H 12 1.4430 1.100 -3.544164 0.016261 1.308160 13 C 13 1.9255 1.100 2.793323 -0.390928 0.523445 14 H 14 1.4430 1.100 2.561869 -0.406500 1.589395 15 H 15 1.4430 1.100 3.096133 -1.385326 0.207416 16 H 16 1.4430 1.100 3.625682 0.299462 0.380275 17 H 17 1.4430 1.100 -1.042212 0.211522 0.991642 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.69D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000289 -0.003016 0.000149 Rot= 1.000000 0.000333 0.000164 -0.000187 Ang= 0.05 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5981232. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1385. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1405 1009. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1385. Iteration 1 A^-1*A deviation from orthogonality is 4.81D-14 for 986 953. Error on total polarization charges = 0.01191 SCF Done: E(RM062X) = -346.967440874 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.12259944D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64962 -19.64253 -10.64746 -10.60034 -10.54648 Alpha occ. eigenvalues -- -10.53135 -10.51314 -1.19848 -1.17390 -0.87592 Alpha occ. eigenvalues -- -0.85894 -0.78595 -0.67953 -0.67162 -0.58446 Alpha occ. eigenvalues -- -0.56128 -0.54047 -0.53239 -0.52341 -0.50927 Alpha occ. eigenvalues -- -0.47237 -0.46065 -0.44973 -0.44013 -0.43319 Alpha occ. eigenvalues -- -0.42227 -0.35436 -0.28867 Alpha virt. eigenvalues -- 0.00003 0.01322 0.02930 0.03807 0.03879 Alpha virt. eigenvalues -- 0.05454 0.05797 0.06928 0.07389 0.08001 Alpha virt. eigenvalues -- 0.09001 0.09111 0.10182 0.11096 0.11934 Alpha virt. eigenvalues -- 0.12469 0.14032 0.14136 0.15271 0.15598 Alpha virt. eigenvalues -- 0.16239 0.17098 0.17317 0.17707 0.18814 Alpha virt. eigenvalues -- 0.19731 0.21069 0.21524 0.22685 0.23302 Alpha virt. eigenvalues -- 0.23385 0.24146 0.25126 0.25557 0.25997 Alpha virt. eigenvalues -- 0.26239 0.26725 0.26970 0.27441 0.27840 Alpha virt. eigenvalues -- 0.27969 0.28944 0.29506 0.29785 0.30331 Alpha virt. eigenvalues -- 0.30840 0.31312 0.31529 0.32500 0.33190 Alpha virt. eigenvalues -- 0.33363 0.34072 0.34285 0.34716 0.35153 Alpha virt. eigenvalues -- 0.35294 0.36418 0.37745 0.37954 0.38557 Alpha virt. eigenvalues -- 0.39320 0.39647 0.40286 0.41424 0.41918 Alpha virt. eigenvalues -- 0.41994 0.42715 0.43123 0.43650 0.44210 Alpha virt. eigenvalues -- 0.44354 0.45231 0.46162 0.46892 0.47437 Alpha virt. eigenvalues -- 0.48028 0.48643 0.48964 0.50074 0.51414 Alpha virt. eigenvalues -- 0.52041 0.52438 0.54032 0.54552 0.54795 Alpha virt. eigenvalues -- 0.55555 0.56696 0.57638 0.58194 0.59094 Alpha virt. eigenvalues -- 0.60590 0.61331 0.61894 0.63186 0.64016 Alpha virt. eigenvalues -- 0.65279 0.65825 0.66320 0.67027 0.68612 Alpha virt. eigenvalues -- 0.69099 0.70112 0.70618 0.71084 0.71620 Alpha virt. eigenvalues -- 0.73228 0.73774 0.74448 0.74562 0.75119 Alpha virt. eigenvalues -- 0.75957 0.76648 0.77081 0.78370 0.78755 Alpha virt. eigenvalues -- 0.79489 0.80224 0.81105 0.82861 0.83383 Alpha virt. eigenvalues -- 0.84643 0.84952 0.85695 0.88463 0.89732 Alpha virt. eigenvalues -- 0.91701 0.94275 0.96958 0.97118 0.98084 Alpha virt. eigenvalues -- 0.99350 1.00323 1.01202 1.02770 1.04466 Alpha virt. eigenvalues -- 1.04848 1.07127 1.07516 1.07971 1.09329 Alpha virt. eigenvalues -- 1.10860 1.11558 1.13352 1.14727 1.15652 Alpha virt. eigenvalues -- 1.18623 1.20261 1.21639 1.22322 1.23697 Alpha virt. eigenvalues -- 1.24582 1.24998 1.26431 1.26719 1.27440 Alpha virt. eigenvalues -- 1.29155 1.31110 1.31697 1.33584 1.34244 Alpha virt. eigenvalues -- 1.34963 1.36653 1.38655 1.39042 1.41461 Alpha virt. eigenvalues -- 1.43545 1.45068 1.46465 1.48957 1.51987 Alpha virt. eigenvalues -- 1.53826 1.55427 1.55969 1.57578 1.58663 Alpha virt. eigenvalues -- 1.60879 1.63219 1.63534 1.64514 1.64817 Alpha virt. eigenvalues -- 1.65916 1.66593 1.68599 1.69099 1.69679 Alpha virt. eigenvalues -- 1.72930 1.76157 1.81426 1.83495 1.85673 Alpha virt. eigenvalues -- 1.86756 1.87648 1.89771 1.90584 1.93065 Alpha virt. eigenvalues -- 1.95547 2.00064 2.02254 2.06189 2.07953 Alpha virt. eigenvalues -- 2.10931 2.12355 2.14805 2.18158 2.18967 Alpha virt. eigenvalues -- 2.20041 2.23332 2.28089 2.29243 2.31252 Alpha virt. eigenvalues -- 2.35433 2.41504 2.44342 2.48070 2.51662 Alpha virt. eigenvalues -- 2.54756 2.58225 2.63674 2.67238 2.70259 Alpha virt. eigenvalues -- 2.71725 2.73881 2.75681 2.78930 2.80136 Alpha virt. eigenvalues -- 2.81430 2.82701 2.84164 2.85656 2.86674 Alpha virt. eigenvalues -- 2.87879 2.89251 2.90080 2.91292 2.93540 Alpha virt. eigenvalues -- 2.95136 2.95603 2.97269 2.98608 3.00409 Alpha virt. eigenvalues -- 3.01728 3.04323 3.04837 3.05395 3.05744 Alpha virt. eigenvalues -- 3.06005 3.07779 3.10364 3.11511 3.13200 Alpha virt. eigenvalues -- 3.13535 3.16199 3.16881 3.22441 3.23089 Alpha virt. eigenvalues -- 3.24232 3.24921 3.26177 3.26683 3.28507 Alpha virt. eigenvalues -- 3.31001 3.32737 3.32875 3.34174 3.36647 Alpha virt. eigenvalues -- 3.37498 3.40018 3.40779 3.43270 3.45912 Alpha virt. eigenvalues -- 3.46455 3.47735 3.48687 3.50628 3.51482 Alpha virt. eigenvalues -- 3.51885 3.52710 3.54148 3.54486 3.55529 Alpha virt. eigenvalues -- 3.56503 3.60274 3.61820 3.64619 3.66212 Alpha virt. eigenvalues -- 3.68171 3.69800 3.70334 3.72747 3.73390 Alpha virt. eigenvalues -- 3.73717 3.77395 3.78858 3.85613 3.87698 Alpha virt. eigenvalues -- 3.88563 3.90100 3.90775 3.92280 3.94647 Alpha virt. eigenvalues -- 3.96356 3.97172 3.98840 3.99244 4.01453 Alpha virt. eigenvalues -- 4.03361 4.05399 4.07313 4.09274 4.09681 Alpha virt. eigenvalues -- 4.10321 4.12037 4.13068 4.13559 4.14860 Alpha virt. eigenvalues -- 4.16770 4.18362 4.19328 4.20765 4.21233 Alpha virt. eigenvalues -- 4.25358 4.25836 4.27434 4.29309 4.34695 Alpha virt. eigenvalues -- 4.35945 4.37581 4.37949 4.43308 4.44924 Alpha virt. eigenvalues -- 4.47570 4.51889 4.54026 4.59943 4.61246 Alpha virt. eigenvalues -- 4.64517 4.65735 4.66569 4.68039 4.69392 Alpha virt. eigenvalues -- 4.71606 4.75640 4.77098 4.81975 4.83531 Alpha virt. eigenvalues -- 4.89720 4.92184 4.96522 4.97755 5.00677 Alpha virt. eigenvalues -- 5.04663 5.06840 5.09609 5.10059 5.12818 Alpha virt. eigenvalues -- 5.16155 5.19637 5.22446 5.23604 5.25417 Alpha virt. eigenvalues -- 5.28093 5.30669 5.31530 5.34594 5.35642 Alpha virt. eigenvalues -- 5.38634 5.40319 5.40912 5.45297 5.48082 Alpha virt. eigenvalues -- 5.50874 5.51802 5.57308 5.58376 5.61168 Alpha virt. eigenvalues -- 5.63901 5.67529 5.68878 5.69714 5.72837 Alpha virt. eigenvalues -- 5.85987 5.93068 6.13263 6.20569 6.26320 Alpha virt. eigenvalues -- 6.40260 6.44749 6.55239 6.67704 6.73846 Alpha virt. eigenvalues -- 6.81153 6.83830 6.85869 6.87224 6.94113 Alpha virt. eigenvalues -- 7.11765 7.22523 7.25439 7.51041 7.65330 Alpha virt. eigenvalues -- 23.19336 23.62324 23.72205 23.80040 23.90423 Alpha virt. eigenvalues -- 44.39437 44.58569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.707896 -0.071542 -0.046591 -0.003514 -0.004682 -0.035275 2 C -0.071542 5.862070 -0.205749 -0.156789 -0.043785 0.052149 3 C -0.046591 -0.205749 5.947225 0.503459 0.456081 0.025453 4 H -0.003514 -0.156789 0.503459 0.545051 -0.048773 0.004216 5 H -0.004682 -0.043785 0.456081 -0.048773 0.526891 -0.007032 6 C -0.035275 0.052149 0.025453 0.004216 -0.007032 5.039215 7 O 0.001471 -0.021739 0.042843 0.014249 -0.000304 0.109589 8 H 0.075178 0.042673 -0.089694 -0.012303 0.004851 -0.023315 9 C -0.002799 0.010832 -0.010125 -0.002495 -0.001004 -0.017289 10 H 0.000097 0.000231 -0.000209 0.000137 -0.000011 -0.061938 11 H 0.000003 0.000384 -0.000080 -0.000653 0.000007 -0.021474 12 H 0.000233 -0.000668 0.000717 -0.000004 0.000027 -0.020190 13 C -0.034004 -0.022859 -0.071561 0.002762 -0.007651 0.001744 14 H 0.008100 -0.060701 0.021931 0.001177 -0.002288 0.003623 15 H 0.006802 -0.016246 -0.045377 0.001151 -0.011797 -0.000926 16 H -0.010757 -0.048601 -0.013010 -0.000371 0.000303 -0.000499 17 H 0.039255 -0.007366 -0.059247 -0.010968 0.004089 0.300077 7 8 9 10 11 12 1 O 0.001471 0.075178 -0.002799 0.000097 0.000003 0.000233 2 C -0.021739 0.042673 0.010832 0.000231 0.000384 -0.000668 3 C 0.042843 -0.089694 -0.010125 -0.000209 -0.000080 0.000717 4 H 0.014249 -0.012303 -0.002495 0.000137 -0.000653 -0.000004 5 H -0.000304 0.004851 -0.001004 -0.000011 0.000007 0.000027 6 C 0.109589 -0.023315 -0.017289 -0.061938 -0.021474 -0.020190 7 O 8.696597 -0.098243 -0.056769 0.004985 -0.000483 -0.011797 8 H -0.098243 0.665073 0.007044 -0.000006 0.000278 0.000350 9 C -0.056769 0.007044 5.938177 0.422460 0.389957 0.390183 10 H 0.004985 -0.000006 0.422460 0.362439 0.004752 0.015646 11 H -0.000483 0.000278 0.389957 0.004752 0.382111 0.011684 12 H -0.011797 0.000350 0.390183 0.015646 0.011684 0.349722 13 C -0.001314 -0.022988 -0.000183 0.000003 -0.000026 0.000019 14 H 0.000677 -0.007389 0.000009 -0.000002 0.000003 -0.000011 15 H -0.000224 -0.003711 -0.000019 0.000001 -0.000004 0.000003 16 H -0.000052 0.006765 0.000003 0.000000 -0.000001 0.000001 17 H -0.041144 0.024609 -0.105134 -0.001258 -0.001011 -0.009570 13 14 15 16 17 1 O -0.034004 0.008100 0.006802 -0.010757 0.039255 2 C -0.022859 -0.060701 -0.016246 -0.048601 -0.007366 3 C -0.071561 0.021931 -0.045377 -0.013010 -0.059247 4 H 0.002762 0.001177 0.001151 -0.000371 -0.010968 5 H -0.007651 -0.002288 -0.011797 0.000303 0.004089 6 C 0.001744 0.003623 -0.000926 -0.000499 0.300077 7 O -0.001314 0.000677 -0.000224 -0.000052 -0.041144 8 H -0.022988 -0.007389 -0.003711 0.006765 0.024609 9 C -0.000183 0.000009 -0.000019 0.000003 -0.105134 10 H 0.000003 -0.000002 0.000001 0.000000 -0.001258 11 H -0.000026 0.000003 -0.000004 -0.000001 -0.001011 12 H 0.000019 -0.000011 0.000003 0.000001 -0.009570 13 C 5.982101 0.414839 0.409479 0.423707 -0.000185 14 H 0.414839 0.368420 0.008810 0.009661 -0.004227 15 H 0.409479 0.008810 0.366461 0.016186 0.000518 16 H 0.423707 0.009661 0.016186 0.354834 0.000695 17 H -0.000185 -0.004227 0.000518 0.000695 0.707295 Mulliken charges: 1 1 O -0.629870 2 C 0.687705 3 C -0.456065 4 H 0.163670 5 H 0.135077 6 C 0.651872 7 O -0.638343 8 H 0.430828 9 C -0.962848 10 H 0.252672 11 H 0.234554 12 H 0.273656 13 C -1.073881 14 H 0.237370 15 H 0.268894 16 H 0.261138 17 H 0.163571 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.199042 2 C 0.687705 3 C -0.157318 6 C 0.815444 7 O -0.638343 9 C -0.201967 13 C -0.306480 Electronic spatial extent (au): = 1216.5214 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6047 Y= -2.8638 Z= 1.7273 Tot= 4.2391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9459 YY= -48.3828 ZZ= -44.5205 XY= -0.2846 XZ= -2.1570 YZ= 0.9986 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0038 YY= -5.4331 ZZ= -1.5708 XY= -0.2846 XZ= -2.1570 YZ= 0.9986 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.8265 YYY= -43.0021 ZZZ= 16.1695 XYY= 0.2556 XXY= -21.3020 XXZ= 14.2729 XZZ= -7.0005 YZZ= -12.6409 YYZ= 3.0816 XYZ= -3.7359 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1100.4465 YYYY= -247.3623 ZZZZ= -167.9003 XXXY= 53.9065 XXXZ= 2.3404 YYYX= 54.8979 YYYZ= -0.5313 ZZZX= 13.5934 ZZZY= -4.3508 XXYY= -251.7324 XXZZ= -228.9712 YYZZ= -69.2894 XXYZ= 3.5501 YYXZ= -5.7392 ZZXY= 17.3781 N-N= 2.948545674940D+02 E-N=-1.400210794272D+03 KE= 3.453077863004D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.711 5.182 86.149 5.802 2.462 84.967 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000015319 -0.000067410 0.000008406 2 6 0.000023500 0.000000520 0.000000439 3 6 0.000068372 -0.000019330 -0.000004024 4 1 0.000052574 -0.000048660 0.000002796 5 1 0.000090702 0.000027397 -0.000018639 6 6 -0.000061593 -0.000073630 -0.000024787 7 8 -0.000013936 -0.000081278 0.000003186 8 1 -0.000011513 -0.000060412 0.000020377 9 6 -0.000026286 0.000012620 0.000018980 10 1 -0.000028966 0.000090604 0.000085796 11 1 -0.000181925 0.000135558 0.000029703 12 1 -0.000004849 0.000055799 0.000001931 13 6 0.000062211 0.000026625 -0.000005496 14 1 0.000053251 -0.000005220 -0.000012843 15 1 0.000080835 0.000071222 -0.000011987 16 1 -0.000001452 0.000042742 0.000018650 17 1 -0.000085606 -0.000107148 -0.000112489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181925 RMS 0.000058059 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt180 Step number 1 out of a maximum of 40 Point Number: 87 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 8.69307 # OF POINTS ALONG THE PATH = 180 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.219079 1.317418 0.145515 2 6 0 1.609495 0.076588 -0.248453 3 6 0 1.000737 -0.629303 -1.201331 4 1 0 0.152710 -0.236858 -1.745150 5 1 0 1.365190 -1.612354 -1.456054 6 6 0 -1.795284 0.574208 0.266616 7 8 0 -1.489761 1.461554 -0.497510 8 1 0 0.368435 1.551183 -0.266726 9 6 0 -3.134057 -0.073462 0.308825 10 1 0 -3.805265 0.358697 -0.427522 11 1 0 -3.004551 -1.142731 0.127556 12 1 0 -3.547841 0.026157 1.313777 13 6 0 2.800338 -0.387407 0.523147 14 1 0 2.568675 -0.407180 1.588983 15 1 0 3.109095 -1.379174 0.204604 16 1 0 3.628659 0.308251 0.382083 17 1 0 -1.045653 0.194414 0.981639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.359152 0.000000 3 C 2.377265 1.332984 0.000000 4 H 2.669744 2.112007 1.081157 0.000000 5 H 3.342145 2.090576 1.078934 1.856252 0.000000 6 C 3.106993 3.479288 3.379503 2.915427 4.211560 7 O 2.787843 3.403755 3.327105 2.671876 4.303308 8 H 0.973747 1.927433 2.455160 2.330100 3.523633 9 C 4.572855 4.778531 4.436896 3.879220 5.072101 10 H 5.146994 5.425061 4.967150 4.213834 5.628190 11 H 4.887914 4.787228 4.251103 3.780997 4.671510 12 H 5.075009 5.388991 5.238793 4.808357 5.873207 13 C 2.355719 1.492905 2.504177 3.489666 2.734480 14 H 2.622832 2.128433 3.208368 4.120964 3.488993 15 H 3.293518 2.138528 2.642752 3.721107 2.419372 16 H 2.623063 2.127972 3.208143 4.111506 3.491527 17 H 2.662565 2.928621 3.103479 3.009560 3.875425 6 7 8 9 10 6 C 0.000000 7 O 1.210213 0.000000 8 H 2.433230 1.874616 0.000000 9 C 1.487808 2.389594 3.903610 0.000000 10 H 2.137358 2.565687 4.343691 1.086042 0.000000 11 H 2.104649 3.076947 4.334705 1.092230 1.789844 12 H 2.113850 3.094644 4.490090 1.091362 1.791361 13 C 4.702154 4.781772 3.208767 5.946556 6.715239 14 H 4.664324 4.931179 3.481364 5.854171 6.729040 15 H 5.279440 5.450888 4.039847 6.379082 7.157385 16 H 5.431687 5.319964 3.548929 6.773876 7.478050 17 H 1.103381 1.997689 2.323549 2.210400 3.102932 11 12 13 14 15 11 H 0.000000 12 H 1.751738 0.000000 13 C 5.867175 6.410577 0.000000 14 H 5.808413 6.138020 1.090901 0.000000 15 H 6.118702 6.893476 1.086463 1.775762 0.000000 16 H 6.794823 7.242222 1.090851 1.758413 1.774500 17 H 2.520853 2.529737 3.916679 3.714047 4.510199 16 17 16 H 0.000000 17 H 4.713981 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0179154 1.0881322 1.0296828 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 294.7096151330 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.219079 1.317418 0.145515 2 C 2 1.9255 1.100 1.609495 0.076588 -0.248453 3 C 3 1.9255 1.100 1.000737 -0.629303 -1.201331 4 H 4 1.4430 1.100 0.152710 -0.236858 -1.745150 5 H 5 1.4430 1.100 1.365190 -1.612354 -1.456054 6 C 6 1.9255 1.100 -1.795284 0.574208 0.266616 7 O 7 1.7500 1.100 -1.489761 1.461554 -0.497510 8 H 8 1.4430 1.100 0.368435 1.551183 -0.266726 9 C 9 1.9255 1.100 -3.134057 -0.073462 0.308825 10 H 10 1.4430 1.100 -3.805265 0.358697 -0.427522 11 H 11 1.4430 1.100 -3.004551 -1.142731 0.127556 12 H 12 1.4430 1.100 -3.547841 0.026157 1.313777 13 C 13 1.9255 1.100 2.800338 -0.387407 0.523147 14 H 14 1.4430 1.100 2.568675 -0.407180 1.588983 15 H 15 1.4430 1.100 3.109095 -1.379174 0.204604 16 H 16 1.4430 1.100 3.628659 0.308251 0.382083 17 H 17 1.4430 1.100 -1.045653 0.194414 0.981639 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.69D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000253 -0.003018 0.000188 Rot= 1.000000 0.000328 0.000155 -0.000184 Ang= 0.05 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5998188. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1399. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1399 926. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1399. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-14 for 991 954. Error on total polarization charges = 0.01192 SCF Done: E(RM062X) = -346.967477653 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.12335266D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64976 -19.64241 -10.64754 -10.60026 -10.54652 Alpha occ. eigenvalues -- -10.53131 -10.51306 -1.19859 -1.17380 -0.87584 Alpha occ. eigenvalues -- -0.85899 -0.78590 -0.67960 -0.67156 -0.58453 Alpha occ. eigenvalues -- -0.56123 -0.54034 -0.53247 -0.52348 -0.50923 Alpha occ. eigenvalues -- -0.47242 -0.46059 -0.44975 -0.44000 -0.43320 Alpha occ. eigenvalues -- -0.42231 -0.35446 -0.28858 Alpha virt. eigenvalues -- -0.00001 0.01321 0.02929 0.03810 0.03886 Alpha virt. eigenvalues -- 0.05439 0.05798 0.06952 0.07383 0.07999 Alpha virt. eigenvalues -- 0.09004 0.09125 0.10182 0.11080 0.11933 Alpha virt. eigenvalues -- 0.12441 0.14052 0.14128 0.15277 0.15588 Alpha virt. eigenvalues -- 0.16252 0.17148 0.17303 0.17691 0.18853 Alpha virt. eigenvalues -- 0.19687 0.21086 0.21524 0.22703 0.23283 Alpha virt. eigenvalues -- 0.23379 0.24139 0.25143 0.25566 0.25977 Alpha virt. eigenvalues -- 0.26271 0.26683 0.26966 0.27424 0.27826 Alpha virt. eigenvalues -- 0.27981 0.28938 0.29480 0.29763 0.30310 Alpha virt. eigenvalues -- 0.30840 0.31334 0.31521 0.32498 0.33183 Alpha virt. eigenvalues -- 0.33335 0.34086 0.34264 0.34711 0.35124 Alpha virt. eigenvalues -- 0.35281 0.36408 0.37738 0.37927 0.38569 Alpha virt. eigenvalues -- 0.39329 0.39627 0.40255 0.41434 0.41901 Alpha virt. eigenvalues -- 0.42001 0.42697 0.43147 0.43624 0.44137 Alpha virt. eigenvalues -- 0.44377 0.45201 0.46176 0.46887 0.47391 Alpha virt. eigenvalues -- 0.48056 0.48636 0.48968 0.50068 0.51426 Alpha virt. eigenvalues -- 0.52023 0.52462 0.53993 0.54556 0.54821 Alpha virt. eigenvalues -- 0.55574 0.56726 0.57665 0.58149 0.58988 Alpha virt. eigenvalues -- 0.60593 0.61338 0.61954 0.63213 0.63977 Alpha virt. eigenvalues -- 0.65262 0.65793 0.66295 0.67011 0.68653 Alpha virt. eigenvalues -- 0.69124 0.70103 0.70598 0.71163 0.71641 Alpha virt. eigenvalues -- 0.73215 0.73739 0.74456 0.74532 0.75123 Alpha virt. eigenvalues -- 0.75916 0.76697 0.77109 0.78260 0.78763 Alpha virt. eigenvalues -- 0.79513 0.80177 0.81102 0.82882 0.83379 Alpha virt. eigenvalues -- 0.84564 0.84954 0.85680 0.88460 0.89847 Alpha virt. eigenvalues -- 0.91723 0.94273 0.96887 0.97071 0.98130 Alpha virt. eigenvalues -- 0.99420 1.00324 1.01186 1.02740 1.04437 Alpha virt. eigenvalues -- 1.04850 1.07081 1.07459 1.08012 1.09311 Alpha virt. eigenvalues -- 1.10848 1.11529 1.13304 1.14774 1.15611 Alpha virt. eigenvalues -- 1.18612 1.20200 1.21641 1.22339 1.23695 Alpha virt. eigenvalues -- 1.24559 1.25008 1.26449 1.26676 1.27424 Alpha virt. eigenvalues -- 1.29140 1.31021 1.31624 1.33591 1.34212 Alpha virt. eigenvalues -- 1.34987 1.36656 1.38670 1.39114 1.41426 Alpha virt. eigenvalues -- 1.43373 1.44981 1.46432 1.48989 1.52001 Alpha virt. eigenvalues -- 1.53875 1.55366 1.55994 1.57667 1.58702 Alpha virt. eigenvalues -- 1.60932 1.63204 1.63537 1.64514 1.64759 Alpha virt. eigenvalues -- 1.65919 1.66559 1.68601 1.69069 1.69769 Alpha virt. eigenvalues -- 1.72883 1.76204 1.81449 1.83502 1.85658 Alpha virt. eigenvalues -- 1.86641 1.87644 1.89690 1.90594 1.93118 Alpha virt. eigenvalues -- 1.95375 2.00048 2.02257 2.06178 2.07979 Alpha virt. eigenvalues -- 2.10826 2.12353 2.14745 2.18236 2.18960 Alpha virt. eigenvalues -- 2.20011 2.23241 2.28095 2.29347 2.31238 Alpha virt. eigenvalues -- 2.35432 2.41506 2.44367 2.48086 2.51718 Alpha virt. eigenvalues -- 2.54785 2.58227 2.63676 2.67290 2.70294 Alpha virt. eigenvalues -- 2.71667 2.73912 2.75638 2.78962 2.80125 Alpha virt. eigenvalues -- 2.81453 2.82723 2.84143 2.85680 2.86709 Alpha virt. eigenvalues -- 2.87850 2.89265 2.90072 2.91333 2.93500 Alpha virt. eigenvalues -- 2.95052 2.95509 2.97278 2.98601 3.00406 Alpha virt. eigenvalues -- 3.01737 3.04373 3.04842 3.05374 3.05707 Alpha virt. eigenvalues -- 3.05872 3.07844 3.10406 3.11492 3.13067 Alpha virt. eigenvalues -- 3.13543 3.16161 3.16751 3.22365 3.23069 Alpha virt. eigenvalues -- 3.24217 3.24850 3.26166 3.26698 3.28524 Alpha virt. eigenvalues -- 3.31031 3.32664 3.32840 3.34099 3.36625 Alpha virt. eigenvalues -- 3.37492 3.39972 3.40755 3.43253 3.45804 Alpha virt. eigenvalues -- 3.46402 3.47717 3.48652 3.50593 3.51483 Alpha virt. eigenvalues -- 3.51861 3.52718 3.54127 3.54495 3.55494 Alpha virt. eigenvalues -- 3.56441 3.60238 3.61810 3.64684 3.66180 Alpha virt. eigenvalues -- 3.68183 3.69803 3.70407 3.72752 3.73409 Alpha virt. eigenvalues -- 3.73689 3.77447 3.78833 3.85616 3.87656 Alpha virt. eigenvalues -- 3.88566 3.90080 3.90726 3.92266 3.94572 Alpha virt. eigenvalues -- 3.96400 3.97109 3.98842 3.99234 4.01476 Alpha virt. eigenvalues -- 4.03350 4.05185 4.07296 4.09273 4.09672 Alpha virt. eigenvalues -- 4.10296 4.12023 4.13054 4.13530 4.14815 Alpha virt. eigenvalues -- 4.16788 4.18314 4.19338 4.20786 4.21260 Alpha virt. eigenvalues -- 4.25325 4.25751 4.27496 4.29253 4.34745 Alpha virt. eigenvalues -- 4.35927 4.37560 4.37901 4.43325 4.45044 Alpha virt. eigenvalues -- 4.47605 4.51881 4.54027 4.59978 4.61240 Alpha virt. eigenvalues -- 4.64531 4.65704 4.66547 4.68017 4.69328 Alpha virt. eigenvalues -- 4.71608 4.75646 4.77152 4.81983 4.83493 Alpha virt. eigenvalues -- 4.89737 4.92227 4.96524 4.97721 5.00700 Alpha virt. eigenvalues -- 5.04689 5.06762 5.09597 5.10057 5.12803 Alpha virt. eigenvalues -- 5.16144 5.19624 5.22479 5.23608 5.25552 Alpha virt. eigenvalues -- 5.28100 5.30682 5.31516 5.34590 5.35545 Alpha virt. eigenvalues -- 5.38607 5.40331 5.40899 5.45345 5.48226 Alpha virt. eigenvalues -- 5.50887 5.51816 5.57281 5.58375 5.61145 Alpha virt. eigenvalues -- 5.63898 5.67549 5.68879 5.69664 5.72851 Alpha virt. eigenvalues -- 5.86023 5.93090 6.13237 6.20550 6.26340 Alpha virt. eigenvalues -- 6.40265 6.44826 6.55083 6.67703 6.73854 Alpha virt. eigenvalues -- 6.81253 6.83814 6.85805 6.87253 6.94105 Alpha virt. eigenvalues -- 7.11825 7.22523 7.25482 7.51140 7.65371 Alpha virt. eigenvalues -- 23.19301 23.62245 23.72168 23.80022 23.90402 Alpha virt. eigenvalues -- 44.39368 44.58578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.707881 -0.070115 -0.047103 -0.003165 -0.004585 -0.035137 2 C -0.070115 5.855416 -0.198202 -0.158558 -0.044095 0.051486 3 C -0.047103 -0.198202 5.936636 0.505137 0.456679 0.025854 4 H -0.003165 -0.158558 0.505137 0.547656 -0.049420 0.004554 5 H -0.004585 -0.044095 0.456679 -0.049420 0.526873 -0.007114 6 C -0.035137 0.051486 0.025854 0.004554 -0.007114 5.031563 7 O 0.001338 -0.022508 0.043283 0.014394 -0.000263 0.111012 8 H 0.074338 0.041779 -0.089000 -0.012791 0.004850 -0.024516 9 C -0.002772 0.010486 -0.009407 -0.002317 -0.001006 -0.014601 10 H 0.000101 0.000256 -0.000212 0.000128 -0.000014 -0.063395 11 H 0.000011 0.000325 -0.000110 -0.000641 0.000017 -0.021165 12 H 0.000226 -0.000649 0.000708 -0.000004 0.000026 -0.019898 13 C -0.034293 -0.022443 -0.072393 0.002711 -0.007722 0.002024 14 H 0.008028 -0.060416 0.021703 0.001212 -0.002251 0.003657 15 H 0.006796 -0.016242 -0.045288 0.001169 -0.011798 -0.000902 16 H -0.010660 -0.048774 -0.012876 -0.000393 0.000284 -0.000510 17 H 0.039095 -0.006359 -0.060048 -0.011603 0.004103 0.299610 7 8 9 10 11 12 1 O 0.001338 0.074338 -0.002772 0.000101 0.000011 0.000226 2 C -0.022508 0.041779 0.010486 0.000256 0.000325 -0.000649 3 C 0.043283 -0.089000 -0.009407 -0.000212 -0.000110 0.000708 4 H 0.014394 -0.012791 -0.002317 0.000128 -0.000641 -0.000004 5 H -0.000263 0.004850 -0.001006 -0.000014 0.000017 0.000026 6 C 0.111012 -0.024516 -0.014601 -0.063395 -0.021165 -0.019898 7 O 8.697623 -0.099390 -0.057634 0.005832 -0.000746 -0.011857 8 H -0.099390 0.666920 0.006779 -0.000053 0.000305 0.000373 9 C -0.057634 0.006779 5.935876 0.423741 0.390129 0.390705 10 H 0.005832 -0.000053 0.423741 0.363377 0.004533 0.015098 11 H -0.000746 0.000305 0.390129 0.004533 0.380932 0.011857 12 H -0.011857 0.000373 0.390705 0.015098 0.011857 0.349920 13 C -0.001510 -0.022916 -0.000146 0.000003 -0.000023 0.000017 14 H 0.000674 -0.007380 0.000015 -0.000002 0.000001 -0.000011 15 H -0.000219 -0.003741 -0.000020 0.000001 -0.000003 0.000003 16 H -0.000045 0.006779 0.000002 0.000000 -0.000001 0.000001 17 H -0.041322 0.025711 -0.104757 -0.001326 -0.001082 -0.009926 13 14 15 16 17 1 O -0.034293 0.008028 0.006796 -0.010660 0.039095 2 C -0.022443 -0.060416 -0.016242 -0.048774 -0.006359 3 C -0.072393 0.021703 -0.045288 -0.012876 -0.060048 4 H 0.002711 0.001212 0.001169 -0.000393 -0.011603 5 H -0.007722 -0.002251 -0.011798 0.000284 0.004103 6 C 0.002024 0.003657 -0.000902 -0.000510 0.299610 7 O -0.001510 0.000674 -0.000219 -0.000045 -0.041322 8 H -0.022916 -0.007380 -0.003741 0.006779 0.025711 9 C -0.000146 0.000015 -0.000020 0.000002 -0.104757 10 H 0.000003 -0.000002 0.000001 0.000000 -0.001326 11 H -0.000023 0.000001 -0.000003 -0.000001 -0.001082 12 H 0.000017 -0.000011 0.000003 0.000001 -0.009926 13 C 5.983784 0.414789 0.409431 0.423653 -0.000314 14 H 0.414789 0.368183 0.008857 0.009742 -0.004231 15 H 0.409431 0.008857 0.366414 0.016152 0.000498 16 H 0.423653 0.009742 0.016152 0.354792 0.000693 17 H -0.000314 -0.004231 0.000498 0.000693 0.711419 Mulliken charges: 1 1 O -0.629983 2 C 0.688612 3 C -0.455361 4 H 0.161931 5 H 0.135435 6 C 0.657477 7 O -0.638660 8 H 0.431951 9 C -0.965073 10 H 0.251931 11 H 0.235661 12 H 0.273410 13 C -1.074652 14 H 0.237428 15 H 0.268893 16 H 0.261161 17 H 0.159839 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.198032 2 C 0.688612 3 C -0.157995 6 C 0.817315 7 O -0.638660 9 C -0.204070 13 C -0.307170 Electronic spatial extent (au): = 1219.9403 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6246 Y= -2.8564 Z= 1.7249 Tot= 4.2453 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8365 YY= -48.3701 ZZ= -44.5375 XY= -0.2899 XZ= -2.1664 YZ= 0.9964 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0782 YY= -5.4554 ZZ= -1.6228 XY= -0.2899 XZ= -2.1664 YZ= 0.9964 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.1015 YYY= -42.7080 ZZZ= 16.1902 XYY= 0.1970 XXY= -21.1747 XXZ= 14.3104 XZZ= -7.0122 YZZ= -12.6152 YYZ= 3.0794 XYZ= -3.7127 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1105.5725 YYYY= -245.7776 ZZZZ= -168.0828 XXXY= 54.0878 XXXZ= 2.5925 YYYX= 55.2071 YYYZ= -0.7114 ZZZX= 13.8162 ZZZY= -4.4856 XXYY= -252.1419 XXZZ= -230.1115 YYZZ= -69.0486 XXYZ= 3.5535 YYXZ= -5.6330 ZZXY= 17.4169 N-N= 2.947096151330D+02 E-N=-1.399922435571D+03 KE= 3.453076945127D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.710 5.144 86.105 5.728 2.496 84.986 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000014807 -0.000067249 0.000008443 2 6 0.000022883 0.000000823 0.000000877 3 6 0.000065212 -0.000019414 -0.000003373 4 1 0.000050663 -0.000049026 0.000004288 5 1 0.000087591 0.000027522 -0.000017118 6 6 -0.000058162 -0.000072239 -0.000023222 7 8 -0.000013691 -0.000080528 0.000006949 8 1 -0.000010433 -0.000060132 0.000020090 9 6 -0.000025043 0.000012416 0.000017947 10 1 -0.000024086 0.000088754 0.000085028 11 1 -0.000177288 0.000133998 0.000027534 12 1 -0.000004025 0.000053724 0.000001867 13 6 0.000060732 0.000026778 -0.000006178 14 1 0.000053334 -0.000003915 -0.000012706 15 1 0.000078671 0.000070806 -0.000011903 16 1 -0.000001988 0.000041988 0.000016886 17 1 -0.000089561 -0.000104308 -0.000115408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177288 RMS 0.000057155 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt181 Step number 1 out of a maximum of 40 Point Number: 88 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 8.79297 # OF POINTS ALONG THE PATH = 181 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.216260 1.312697 0.148987 2 6 0 1.613927 0.075115 -0.247812 3 6 0 1.009250 -0.631964 -1.202395 4 1 0 0.158857 -0.243016 -1.745058 5 1 0 1.379260 -1.612302 -1.459539 6 6 0 -1.799678 0.566947 0.262678 7 8 0 -1.490127 1.454022 -0.500158 8 1 0 0.365118 1.543185 -0.264302 9 6 0 -3.144853 -0.066822 0.311669 10 1 0 -3.815943 0.373800 -0.419763 11 1 0 -3.028150 -1.137150 0.128203 12 1 0 -3.551354 0.035872 1.319303 13 6 0 2.807384 -0.383829 0.522776 14 1 0 2.575674 -0.407730 1.588517 15 1 0 3.122051 -1.372940 0.201755 16 1 0 3.631604 0.317076 0.383674 17 1 0 -1.049280 0.177039 0.971463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.359116 0.000000 3 C 2.377139 1.332975 0.000000 4 H 2.669410 2.111914 1.081172 0.000000 5 H 3.342086 2.090628 1.078931 1.856299 0.000000 6 C 3.108850 3.486430 3.387315 2.919401 4.221469 7 O 2.786735 3.405908 3.330369 2.673735 4.307682 8 H 0.973846 1.927440 2.454831 2.329313 3.523375 9 C 4.576991 4.793657 4.457392 3.895596 5.098360 10 H 5.150541 5.440797 4.990648 4.235080 5.658256 11 H 4.900735 4.812469 4.280924 3.803366 4.708711 12 H 5.072481 5.397918 5.253958 4.820140 5.894861 13 C 2.355758 1.492908 2.504210 3.489641 2.734640 14 H 2.622998 2.128427 3.208294 4.120783 3.488989 15 H 3.293549 2.138553 2.642841 3.721199 2.419610 16 H 2.623018 2.127989 3.208275 4.111590 3.491845 17 H 2.664368 2.930817 3.101239 3.002586 3.874185 6 7 8 9 10 6 C 0.000000 7 O 1.210224 0.000000 8 H 2.432507 1.872301 0.000000 9 C 1.487803 2.389591 3.904326 0.000000 10 H 2.137372 2.565690 4.344295 1.086049 0.000000 11 H 2.105035 3.078071 4.341949 1.092191 1.789931 12 H 2.113497 3.093582 4.485371 1.091383 1.791244 13 C 4.711331 4.784631 3.208978 5.964410 6.732819 14 H 4.674563 4.935526 3.482178 5.871199 6.745128 15 H 5.290584 5.454959 4.040008 6.402507 7.181444 16 H 5.438372 5.320332 3.548682 6.787704 7.490974 17 H 1.103404 1.997674 2.322497 2.210480 3.103007 11 12 13 14 15 11 H 0.000000 12 H 1.751697 0.000000 13 C 5.897172 6.422161 0.000000 14 H 5.836730 6.148962 1.090901 0.000000 15 H 6.155159 6.911439 1.086466 1.775744 0.000000 16 H 6.821463 7.249094 1.090850 1.758402 1.774511 17 H 2.520735 2.530078 3.922977 3.723305 4.516069 16 17 16 H 0.000000 17 H 4.719722 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0427838 1.0829184 1.0261583 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 294.5654316396 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.216260 1.312697 0.148987 2 C 2 1.9255 1.100 1.613927 0.075115 -0.247812 3 C 3 1.9255 1.100 1.009250 -0.631964 -1.202395 4 H 4 1.4430 1.100 0.158857 -0.243016 -1.745058 5 H 5 1.4430 1.100 1.379260 -1.612302 -1.459539 6 C 6 1.9255 1.100 -1.799678 0.566947 0.262678 7 O 7 1.7500 1.100 -1.490127 1.454022 -0.500158 8 H 8 1.4430 1.100 0.365118 1.543185 -0.264302 9 C 9 1.9255 1.100 -3.144853 -0.066822 0.311669 10 H 10 1.4430 1.100 -3.815943 0.373800 -0.419763 11 H 11 1.4430 1.100 -3.028150 -1.137150 0.128203 12 H 12 1.4430 1.100 -3.551354 0.035872 1.319303 13 C 13 1.9255 1.100 2.807384 -0.383829 0.522776 14 H 14 1.4430 1.100 2.575674 -0.407730 1.588517 15 H 15 1.4430 1.100 3.122051 -1.372940 0.201755 16 H 16 1.4430 1.100 3.631604 0.317076 0.383674 17 H 17 1.4430 1.100 -1.049280 0.177039 0.971463 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.69D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000225 -0.003009 0.000238 Rot= 1.000000 0.000315 0.000149 -0.000180 Ang= 0.04 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6015168. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1401 926. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 8.17D-15 for 1046 954. Error on total polarization charges = 0.01193 SCF Done: E(RM062X) = -346.967513609 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.12368456D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.64990 -19.64228 -10.64762 -10.60019 -10.54655 Alpha occ. eigenvalues -- -10.53128 -10.51299 -1.19870 -1.17370 -0.87577 Alpha occ. eigenvalues -- -0.85905 -0.78585 -0.67967 -0.67151 -0.58460 Alpha occ. eigenvalues -- -0.56117 -0.54021 -0.53254 -0.52354 -0.50919 Alpha occ. eigenvalues -- -0.47246 -0.46052 -0.44977 -0.43987 -0.43321 Alpha occ. eigenvalues -- -0.42236 -0.35455 -0.28849 Alpha virt. eigenvalues -- -0.00004 0.01319 0.02927 0.03814 0.03893 Alpha virt. eigenvalues -- 0.05425 0.05799 0.06976 0.07376 0.07995 Alpha virt. eigenvalues -- 0.09004 0.09141 0.10183 0.11063 0.11929 Alpha virt. eigenvalues -- 0.12416 0.14064 0.14126 0.15281 0.15578 Alpha virt. eigenvalues -- 0.16265 0.17197 0.17293 0.17676 0.18892 Alpha virt. eigenvalues -- 0.19644 0.21098 0.21530 0.22716 0.23266 Alpha virt. eigenvalues -- 0.23376 0.24133 0.25157 0.25576 0.25959 Alpha virt. eigenvalues -- 0.26303 0.26641 0.26963 0.27408 0.27812 Alpha virt. eigenvalues -- 0.27993 0.28933 0.29455 0.29742 0.30288 Alpha virt. eigenvalues -- 0.30841 0.31353 0.31517 0.32495 0.33166 Alpha virt. eigenvalues -- 0.33315 0.34097 0.34245 0.34706 0.35094 Alpha virt. eigenvalues -- 0.35269 0.36398 0.37732 0.37894 0.38584 Alpha virt. eigenvalues -- 0.39340 0.39612 0.40222 0.41443 0.41879 Alpha virt. eigenvalues -- 0.42005 0.42682 0.43173 0.43598 0.44060 Alpha virt. eigenvalues -- 0.44405 0.45180 0.46190 0.46873 0.47352 Alpha virt. eigenvalues -- 0.48084 0.48628 0.48976 0.50068 0.51436 Alpha virt. eigenvalues -- 0.51998 0.52494 0.53957 0.54558 0.54845 Alpha virt. eigenvalues -- 0.55593 0.56753 0.57685 0.58107 0.58881 Alpha virt. eigenvalues -- 0.60595 0.61344 0.62018 0.63242 0.63937 Alpha virt. eigenvalues -- 0.65241 0.65758 0.66271 0.66996 0.68673 Alpha virt. eigenvalues -- 0.69158 0.70091 0.70577 0.71253 0.71665 Alpha virt. eigenvalues -- 0.73194 0.73709 0.74419 0.74551 0.75126 Alpha virt. eigenvalues -- 0.75868 0.76742 0.77148 0.78151 0.78770 Alpha virt. eigenvalues -- 0.79547 0.80130 0.81105 0.82903 0.83373 Alpha virt. eigenvalues -- 0.84480 0.84952 0.85689 0.88459 0.89963 Alpha virt. eigenvalues -- 0.91741 0.94270 0.96764 0.97073 0.98176 Alpha virt. eigenvalues -- 0.99489 1.00327 1.01167 1.02705 1.04388 Alpha virt. eigenvalues -- 1.04862 1.07033 1.07406 1.08048 1.09299 Alpha virt. eigenvalues -- 1.10831 1.11513 1.13258 1.14815 1.15570 Alpha virt. eigenvalues -- 1.18606 1.20132 1.21641 1.22354 1.23688 Alpha virt. eigenvalues -- 1.24542 1.25021 1.26473 1.26633 1.27408 Alpha virt. eigenvalues -- 1.29128 1.30929 1.31560 1.33591 1.34174 Alpha virt. eigenvalues -- 1.35006 1.36662 1.38679 1.39196 1.41388 Alpha virt. eigenvalues -- 1.43182 1.44892 1.46409 1.49022 1.52007 Alpha virt. eigenvalues -- 1.53925 1.55303 1.56021 1.57757 1.58745 Alpha virt. eigenvalues -- 1.60988 1.63192 1.63538 1.64511 1.64708 Alpha virt. eigenvalues -- 1.65921 1.66522 1.68597 1.69031 1.69866 Alpha virt. eigenvalues -- 1.72839 1.76248 1.81476 1.83512 1.85644 Alpha virt. eigenvalues -- 1.86516 1.87649 1.89606 1.90604 1.93169 Alpha virt. eigenvalues -- 1.95209 2.00039 2.02259 2.06174 2.08005 Alpha virt. eigenvalues -- 2.10718 2.12347 2.14682 2.18306 2.18952 Alpha virt. eigenvalues -- 2.19988 2.23156 2.28087 2.29453 2.31226 Alpha virt. eigenvalues -- 2.35434 2.41508 2.44391 2.48103 2.51774 Alpha virt. eigenvalues -- 2.54815 2.58228 2.63675 2.67343 2.70324 Alpha virt. eigenvalues -- 2.71611 2.73939 2.75601 2.78996 2.80113 Alpha virt. eigenvalues -- 2.81476 2.82744 2.84121 2.85700 2.86752 Alpha virt. eigenvalues -- 2.87819 2.89280 2.90069 2.91375 2.93459 Alpha virt. eigenvalues -- 2.94969 2.95414 2.97277 2.98599 3.00404 Alpha virt. eigenvalues -- 3.01749 3.04419 3.04843 3.05356 3.05673 Alpha virt. eigenvalues -- 3.05743 3.07908 3.10446 3.11476 3.12913 Alpha virt. eigenvalues -- 3.13559 3.16107 3.16647 3.22278 3.23051 Alpha virt. eigenvalues -- 3.24202 3.24771 3.26156 3.26720 3.28545 Alpha virt. eigenvalues -- 3.31059 3.32582 3.32811 3.34025 3.36605 Alpha virt. eigenvalues -- 3.37485 3.39923 3.40729 3.43230 3.45693 Alpha virt. eigenvalues -- 3.46352 3.47701 3.48616 3.50556 3.51484 Alpha virt. eigenvalues -- 3.51836 3.52728 3.54107 3.54506 3.55455 Alpha virt. eigenvalues -- 3.56379 3.60202 3.61803 3.64746 3.66149 Alpha virt. eigenvalues -- 3.68193 3.69806 3.70477 3.72753 3.73441 Alpha virt. eigenvalues -- 3.73660 3.77504 3.78810 3.85619 3.87615 Alpha virt. eigenvalues -- 3.88573 3.90062 3.90677 3.92251 3.94494 Alpha virt. eigenvalues -- 3.96445 3.97044 3.98842 3.99226 4.01498 Alpha virt. eigenvalues -- 4.03332 4.04966 4.07285 4.09270 4.09664 Alpha virt. eigenvalues -- 4.10274 4.12012 4.13040 4.13502 4.14770 Alpha virt. eigenvalues -- 4.16808 4.18268 4.19344 4.20806 4.21288 Alpha virt. eigenvalues -- 4.25287 4.25671 4.27560 4.29198 4.34795 Alpha virt. eigenvalues -- 4.35902 4.37535 4.37858 4.43336 4.45163 Alpha virt. eigenvalues -- 4.47639 4.51873 4.54027 4.60013 4.61240 Alpha virt. eigenvalues -- 4.64534 4.65683 4.66525 4.67993 4.69261 Alpha virt. eigenvalues -- 4.71609 4.75652 4.77208 4.81990 4.83457 Alpha virt. eigenvalues -- 4.89755 4.92265 4.96522 4.97688 5.00722 Alpha virt. eigenvalues -- 5.04717 5.06689 5.09584 5.10053 5.12789 Alpha virt. eigenvalues -- 5.16133 5.19611 5.22506 5.23612 5.25686 Alpha virt. eigenvalues -- 5.28108 5.30694 5.31502 5.34587 5.35449 Alpha virt. eigenvalues -- 5.38581 5.40344 5.40881 5.45397 5.48364 Alpha virt. eigenvalues -- 5.50901 5.51835 5.57254 5.58376 5.61120 Alpha virt. eigenvalues -- 5.63895 5.67567 5.68881 5.69616 5.72865 Alpha virt. eigenvalues -- 5.86057 5.93114 6.13210 6.20533 6.26361 Alpha virt. eigenvalues -- 6.40271 6.44901 6.54936 6.67701 6.73862 Alpha virt. eigenvalues -- 6.81347 6.83799 6.85735 6.87282 6.94096 Alpha virt. eigenvalues -- 7.11884 7.22521 7.25527 7.51240 7.65412 Alpha virt. eigenvalues -- 23.19266 23.62167 23.72131 23.80002 23.90382 Alpha virt. eigenvalues -- 44.39299 44.58586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.707924 -0.068658 -0.047635 -0.002829 -0.004491 -0.034968 2 C -0.068658 5.848315 -0.190304 -0.160161 -0.044386 0.050747 3 C -0.047635 -0.190304 5.925937 0.506636 0.457288 0.026322 4 H -0.002829 -0.160161 0.506636 0.550113 -0.050013 0.004885 5 H -0.004491 -0.044386 0.457288 -0.050013 0.526824 -0.007189 6 C -0.034968 0.050747 0.026322 0.004885 -0.007189 5.023931 7 O 0.001207 -0.023217 0.043638 0.014561 -0.000222 0.112467 8 H 0.073434 0.040859 -0.088261 -0.013276 0.004848 -0.025703 9 C -0.002740 0.010128 -0.008717 -0.002151 -0.001004 -0.011797 10 H 0.000104 0.000280 -0.000213 0.000119 -0.000016 -0.064879 11 H 0.000018 0.000274 -0.000143 -0.000630 0.000025 -0.020859 12 H 0.000218 -0.000629 0.000699 -0.000003 0.000025 -0.019636 13 C -0.034528 -0.022241 -0.073166 0.002662 -0.007806 0.002284 14 H 0.007953 -0.060121 0.021461 0.001244 -0.002214 0.003687 15 H 0.006793 -0.016266 -0.045182 0.001186 -0.011800 -0.000876 16 H -0.010577 -0.048911 -0.012750 -0.000413 0.000267 -0.000520 17 H 0.038881 -0.005320 -0.060820 -0.012225 0.004110 0.299125 7 8 9 10 11 12 1 O 0.001207 0.073434 -0.002740 0.000104 0.000018 0.000218 2 C -0.023217 0.040859 0.010128 0.000280 0.000274 -0.000629 3 C 0.043638 -0.088261 -0.008717 -0.000213 -0.000143 0.000699 4 H 0.014561 -0.013276 -0.002151 0.000119 -0.000630 -0.000003 5 H -0.000222 0.004848 -0.001004 -0.000016 0.000025 0.000025 6 C 0.112467 -0.025703 -0.011797 -0.064879 -0.020859 -0.019636 7 O 8.698634 -0.100525 -0.058527 0.006688 -0.001011 -0.011908 8 H -0.100525 0.668796 0.006518 -0.000103 0.000332 0.000397 9 C -0.058527 0.006518 5.933270 0.424981 0.390335 0.391236 10 H 0.006688 -0.000103 0.424981 0.364405 0.004294 0.014561 11 H -0.001011 0.000332 0.390335 0.004294 0.379801 0.012026 12 H -0.011908 0.000397 0.391236 0.014561 0.012026 0.350056 13 C -0.001705 -0.022872 -0.000110 0.000004 -0.000020 0.000014 14 H 0.000670 -0.007366 0.000022 -0.000002 -0.000000 -0.000010 15 H -0.000214 -0.003773 -0.000020 0.000001 -0.000002 0.000003 16 H -0.000038 0.006797 0.000001 0.000000 -0.000001 0.000001 17 H -0.041529 0.026802 -0.104269 -0.001369 -0.001181 -0.010266 13 14 15 16 17 1 O -0.034528 0.007953 0.006793 -0.010577 0.038881 2 C -0.022241 -0.060121 -0.016266 -0.048911 -0.005320 3 C -0.073166 0.021461 -0.045182 -0.012750 -0.060820 4 H 0.002662 0.001244 0.001186 -0.000413 -0.012225 5 H -0.007806 -0.002214 -0.011800 0.000267 0.004110 6 C 0.002284 0.003687 -0.000876 -0.000520 0.299125 7 O -0.001705 0.000670 -0.000214 -0.000038 -0.041529 8 H -0.022872 -0.007366 -0.003773 0.006797 0.026802 9 C -0.000110 0.000022 -0.000020 0.000001 -0.104269 10 H 0.000004 -0.000002 0.000001 0.000000 -0.001369 11 H -0.000020 -0.000000 -0.000002 -0.000001 -0.001181 12 H 0.000014 -0.000010 0.000003 0.000001 -0.010266 13 C 5.985633 0.414756 0.409404 0.423569 -0.000436 14 H 0.414756 0.367937 0.008906 0.009826 -0.004230 15 H 0.409404 0.008906 0.366347 0.016120 0.000477 16 H 0.423569 0.009826 0.016120 0.354742 0.000692 17 H -0.000436 -0.004230 0.000477 0.000692 0.715499 Mulliken charges: 1 1 O -0.630110 2 C 0.689610 3 C -0.454791 4 H 0.160296 5 H 0.135755 6 C 0.662977 7 O -0.638970 8 H 0.433097 9 C -0.967155 10 H 0.251145 11 H 0.236742 12 H 0.273217 13 C -1.075443 14 H 0.237481 15 H 0.268895 16 H 0.261194 17 H 0.156060 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.197013 2 C 0.689610 3 C -0.158740 6 C 0.819038 7 O -0.638970 9 C -0.206051 13 C -0.307874 Electronic spatial extent (au): = 1223.3564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6441 Y= -2.8493 Z= 1.7219 Tot= 4.2514 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7267 YY= -48.3585 ZZ= -44.5542 XY= -0.2939 XZ= -2.1753 YZ= 0.9938 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1531 YY= -5.4787 ZZ= -1.6744 XY= -0.2939 XZ= -2.1753 YZ= 0.9938 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.3726 YYY= -42.4164 ZZZ= 16.2064 XYY= 0.1414 XXY= -21.0486 XXZ= 14.3437 XZZ= -7.0234 YZZ= -12.5887 YYZ= 3.0757 XYZ= -3.6889 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1110.6881 YYYY= -244.2269 ZZZZ= -168.2374 XXXY= 54.2774 XXXZ= 2.8394 YYYX= 55.5296 YYYZ= -0.9012 ZZZX= 14.0389 ZZZY= -4.6295 XXYY= -252.5568 XXZZ= -231.2434 YYZZ= -68.8059 XXYZ= 3.5526 YYXZ= -5.5250 ZZXY= 17.4576 N-N= 2.945654316396D+02 E-N=-1.399635548994D+03 KE= 3.453075927170D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.711 5.106 86.064 5.654 2.530 85.000 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000013906 -0.000066922 0.000008567 2 6 0.000022362 0.000001280 0.000001837 3 6 0.000061695 -0.000019745 -0.000002767 4 1 0.000048873 -0.000049068 0.000005888 5 1 0.000084196 0.000027671 -0.000015645 6 6 -0.000056822 -0.000070192 -0.000019912 7 8 -0.000013779 -0.000079025 0.000010716 8 1 -0.000008820 -0.000059867 0.000019722 9 6 -0.000024468 0.000010706 0.000014686 10 1 -0.000017487 0.000085734 0.000085703 11 1 -0.000170423 0.000134553 0.000024795 12 1 -0.000004168 0.000050053 0.000001204 13 6 0.000059478 0.000026960 -0.000006844 14 1 0.000053458 -0.000002863 -0.000012621 15 1 0.000076463 0.000070249 -0.000011930 16 1 -0.000002437 0.000040942 0.000015199 17 1 -0.000094214 -0.000100467 -0.000118599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170423 RMS 0.000056180 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt182 Step number 1 out of a maximum of 40 Point Number: 89 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 8.89287 # OF POINTS ALONG THE PATH = 182 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.213455 1.307873 0.152532 2 6 0 1.618348 0.073595 -0.247111 3 6 0 1.017657 -0.634700 -1.203295 4 1 0 0.164822 -0.249329 -1.744709 5 1 0 1.393232 -1.612271 -1.462890 6 6 0 -1.804225 0.559728 0.258804 7 8 0 -1.490618 1.446718 -0.502491 8 1 0 0.361818 1.535091 -0.261765 9 6 0 -3.155584 -0.060159 0.314405 10 1 0 -3.826414 0.389087 -0.412014 11 1 0 -3.051594 -1.131336 0.128502 12 1 0 -3.554817 0.045209 1.324682 13 6 0 2.814530 -0.380191 0.522315 14 1 0 2.582956 -0.408187 1.587987 15 1 0 3.135099 -1.366599 0.198818 16 1 0 3.634556 0.325975 0.385036 17 1 0 -1.053221 0.159494 0.961195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.359080 0.000000 3 C 2.377014 1.332967 0.000000 4 H 2.669089 2.111828 1.081188 0.000000 5 H 3.342028 2.090679 1.078930 1.856347 0.000000 6 C 3.110853 3.493750 3.395205 2.923317 4.231494 7 O 2.785739 3.408278 3.333898 2.675848 4.312351 8 H 0.973938 1.927448 2.454506 2.328537 3.523124 9 C 4.581071 4.808702 4.477661 3.911627 5.124407 10 H 5.153945 5.456388 5.013910 4.256009 5.688099 11 H 4.913345 4.837490 4.310353 3.825205 4.745557 12 H 5.069977 5.406753 5.268820 4.831524 5.916163 13 C 2.355789 1.492913 2.504248 3.489624 2.734803 14 H 2.623152 2.128419 3.208228 4.120616 3.488998 15 H 3.293579 2.138584 2.642945 3.721308 2.419861 16 H 2.622959 2.128004 3.208404 4.111672 3.492157 17 H 2.666558 2.933371 3.099081 2.995444 3.873044 6 7 8 9 10 6 C 0.000000 7 O 1.210235 0.000000 8 H 2.431886 1.870101 0.000000 9 C 1.487791 2.389583 3.904986 0.000000 10 H 2.137373 2.565679 4.344789 1.086057 0.000000 11 H 2.105376 3.079150 4.348969 1.092151 1.790025 12 H 2.113149 3.092524 4.480691 1.091398 1.791125 13 C 4.720783 4.787705 3.209187 5.982299 6.750326 14 H 4.685184 4.940119 3.483011 5.888461 6.761337 15 H 5.302005 5.459290 4.040177 6.425950 7.205429 16 H 5.445265 5.320825 3.548398 6.801477 7.503689 17 H 1.103426 1.997659 2.321689 2.210546 3.103066 11 12 13 14 15 11 H 0.000000 12 H 1.751666 0.000000 13 C 5.927118 6.433766 0.000000 14 H 5.865254 6.160127 1.090902 0.000000 15 H 6.191564 6.929339 1.086470 1.775727 0.000000 16 H 6.847932 7.255952 1.090852 1.758393 1.774526 17 H 2.520539 2.530448 3.929806 3.733218 4.522411 16 17 16 H 0.000000 17 H 4.725984 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0680088 1.0777359 1.0225813 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 294.4190699928 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.213455 1.307873 0.152532 2 C 2 1.9255 1.100 1.618348 0.073595 -0.247111 3 C 3 1.9255 1.100 1.017657 -0.634700 -1.203295 4 H 4 1.4430 1.100 0.164822 -0.249329 -1.744709 5 H 5 1.4430 1.100 1.393232 -1.612271 -1.462890 6 C 6 1.9255 1.100 -1.804225 0.559728 0.258804 7 O 7 1.7500 1.100 -1.490618 1.446718 -0.502491 8 H 8 1.4430 1.100 0.361818 1.535091 -0.261765 9 C 9 1.9255 1.100 -3.155584 -0.060159 0.314405 10 H 10 1.4430 1.100 -3.826414 0.389087 -0.412014 11 H 11 1.4430 1.100 -3.051594 -1.131336 0.128502 12 H 12 1.4430 1.100 -3.554817 0.045209 1.324682 13 C 13 1.9255 1.100 2.814530 -0.380191 0.522315 14 H 14 1.4430 1.100 2.582956 -0.408187 1.587987 15 H 15 1.4430 1.100 3.135099 -1.366599 0.198818 16 H 16 1.4430 1.100 3.634556 0.325975 0.385036 17 H 17 1.4430 1.100 -1.053221 0.159494 0.961195 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.69D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000175 -0.002987 0.000310 Rot= 1.000000 0.000287 0.000145 -0.000175 Ang= 0.04 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6040683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1393. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1404 928. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1393. Iteration 1 A^-1*A deviation from orthogonality is 4.18D-15 for 985 956. Error on total polarization charges = 0.01195 SCF Done: E(RM062X) = -346.967548477 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.12360801D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 8.60D-02 6.33D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 4.83D-03 1.02D-02. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 1.56D-04 2.74D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 1.73D-06 2.35D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 1.22D-08 1.19D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 6.22D-11 8.13D-07. 39 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 2.65D-13 4.58D-08. 3 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 1.03D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 330 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.65003 -19.64216 -10.64770 -10.60012 -10.54659 Alpha occ. eigenvalues -- -10.53124 -10.51292 -1.19880 -1.17361 -0.87570 Alpha occ. eigenvalues -- -0.85910 -0.78579 -0.67974 -0.67146 -0.58467 Alpha occ. eigenvalues -- -0.56112 -0.54008 -0.53261 -0.52362 -0.50915 Alpha occ. eigenvalues -- -0.47250 -0.46047 -0.44979 -0.43974 -0.43323 Alpha occ. eigenvalues -- -0.42240 -0.35463 -0.28841 Alpha virt. eigenvalues -- -0.00008 0.01318 0.02925 0.03818 0.03900 Alpha virt. eigenvalues -- 0.05410 0.05800 0.07000 0.07370 0.07991 Alpha virt. eigenvalues -- 0.09003 0.09160 0.10184 0.11047 0.11923 Alpha virt. eigenvalues -- 0.12394 0.14068 0.14132 0.15285 0.15567 Alpha virt. eigenvalues -- 0.16278 0.17242 0.17287 0.17663 0.18931 Alpha virt. eigenvalues -- 0.19600 0.21103 0.21542 0.22726 0.23250 Alpha virt. eigenvalues -- 0.23376 0.24128 0.25168 0.25587 0.25941 Alpha virt. eigenvalues -- 0.26335 0.26599 0.26961 0.27392 0.27799 Alpha virt. eigenvalues -- 0.28005 0.28930 0.29433 0.29721 0.30266 Alpha virt. eigenvalues -- 0.30841 0.31371 0.31517 0.32491 0.33137 Alpha virt. eigenvalues -- 0.33304 0.34104 0.34230 0.34701 0.35062 Alpha virt. eigenvalues -- 0.35260 0.36390 0.37727 0.37855 0.38600 Alpha virt. eigenvalues -- 0.39351 0.39599 0.40187 0.41450 0.41856 Alpha virt. eigenvalues -- 0.42006 0.42669 0.43198 0.43572 0.43986 Alpha virt. eigenvalues -- 0.44435 0.45166 0.46204 0.46849 0.47323 Alpha virt. eigenvalues -- 0.48112 0.48622 0.48986 0.50074 0.51445 Alpha virt. eigenvalues -- 0.51969 0.52528 0.53922 0.54558 0.54867 Alpha virt. eigenvalues -- 0.55614 0.56778 0.57697 0.58068 0.58772 Alpha virt. eigenvalues -- 0.60594 0.61351 0.62082 0.63273 0.63897 Alpha virt. eigenvalues -- 0.65217 0.65719 0.66249 0.66984 0.68676 Alpha virt. eigenvalues -- 0.69199 0.70075 0.70559 0.71348 0.71691 Alpha virt. eigenvalues -- 0.73160 0.73687 0.74368 0.74587 0.75128 Alpha virt. eigenvalues -- 0.75814 0.76783 0.77196 0.78043 0.78777 Alpha virt. eigenvalues -- 0.79587 0.80082 0.81111 0.82924 0.83367 Alpha virt. eigenvalues -- 0.84391 0.84949 0.85713 0.88462 0.90078 Alpha virt. eigenvalues -- 0.91754 0.94265 0.96636 0.97078 0.98220 Alpha virt. eigenvalues -- 0.99555 1.00333 1.01145 1.02662 1.04329 Alpha virt. eigenvalues -- 1.04878 1.06985 1.07358 1.08079 1.09292 Alpha virt. eigenvalues -- 1.10807 1.11509 1.13214 1.14848 1.15529 Alpha virt. eigenvalues -- 1.18602 1.20059 1.21637 1.22366 1.23675 Alpha virt. eigenvalues -- 1.24531 1.25036 1.26498 1.26592 1.27394 Alpha virt. eigenvalues -- 1.29120 1.30835 1.31502 1.33585 1.34129 Alpha virt. eigenvalues -- 1.35017 1.36673 1.38685 1.39282 1.41342 Alpha virt. eigenvalues -- 1.42978 1.44801 1.46392 1.49055 1.52004 Alpha virt. eigenvalues -- 1.53976 1.55237 1.56049 1.57844 1.58790 Alpha virt. eigenvalues -- 1.61046 1.63183 1.63534 1.64503 1.64669 Alpha virt. eigenvalues -- 1.65921 1.66483 1.68587 1.68991 1.69965 Alpha virt. eigenvalues -- 1.72799 1.76288 1.81504 1.83523 1.85632 Alpha virt. eigenvalues -- 1.86383 1.87661 1.89521 1.90615 1.93217 Alpha virt. eigenvalues -- 1.95053 2.00035 2.02260 2.06177 2.08031 Alpha virt. eigenvalues -- 2.10611 2.12336 2.14615 2.18360 2.18947 Alpha virt. eigenvalues -- 2.19971 2.23078 2.28068 2.29556 2.31212 Alpha virt. eigenvalues -- 2.35442 2.41511 2.44414 2.48120 2.51830 Alpha virt. eigenvalues -- 2.54846 2.58229 2.63671 2.67397 2.70348 Alpha virt. eigenvalues -- 2.71558 2.73962 2.75570 2.79031 2.80100 Alpha virt. eigenvalues -- 2.81500 2.82764 2.84097 2.85714 2.86800 Alpha virt. eigenvalues -- 2.87786 2.89295 2.90071 2.91419 2.93418 Alpha virt. eigenvalues -- 2.94887 2.95319 2.97264 2.98600 3.00402 Alpha virt. eigenvalues -- 3.01764 3.04463 3.04838 3.05341 3.05610 Alpha virt. eigenvalues -- 3.05654 3.07968 3.10484 3.11464 3.12741 Alpha virt. eigenvalues -- 3.13579 3.16036 3.16570 3.22182 3.23033 Alpha virt. eigenvalues -- 3.24185 3.24685 3.26147 3.26745 3.28569 Alpha virt. eigenvalues -- 3.31085 3.32493 3.32786 3.33953 3.36586 Alpha virt. eigenvalues -- 3.37477 3.39870 3.40700 3.43200 3.45579 Alpha virt. eigenvalues -- 3.46304 3.47687 3.48580 3.50517 3.51486 Alpha virt. eigenvalues -- 3.51810 3.52739 3.54088 3.54518 3.55413 Alpha virt. eigenvalues -- 3.56319 3.60166 3.61801 3.64803 3.66118 Alpha virt. eigenvalues -- 3.68201 3.69808 3.70544 3.72750 3.73483 Alpha virt. eigenvalues -- 3.73631 3.77564 3.78789 3.85624 3.87572 Alpha virt. eigenvalues -- 3.88581 3.90046 3.90629 3.92236 3.94411 Alpha virt. eigenvalues -- 3.96489 3.96976 3.98840 3.99219 4.01519 Alpha virt. eigenvalues -- 4.03305 4.04749 4.07278 4.09264 4.09655 Alpha virt. eigenvalues -- 4.10252 4.12003 4.13025 4.13475 4.14723 Alpha virt. eigenvalues -- 4.16826 4.18222 4.19349 4.20825 4.21314 Alpha virt. eigenvalues -- 4.25242 4.25596 4.27627 4.29144 4.34844 Alpha virt. eigenvalues -- 4.35870 4.37505 4.37821 4.43341 4.45276 Alpha virt. eigenvalues -- 4.47673 4.51867 4.54027 4.60047 4.61244 Alpha virt. eigenvalues -- 4.64526 4.65673 4.66505 4.67971 4.69191 Alpha virt. eigenvalues -- 4.71610 4.75656 4.77265 4.81997 4.83421 Alpha virt. eigenvalues -- 4.89772 4.92297 4.96518 4.97657 5.00743 Alpha virt. eigenvalues -- 5.04748 5.06623 5.09570 5.10048 5.12778 Alpha virt. eigenvalues -- 5.16124 5.19596 5.22530 5.23614 5.25818 Alpha virt. eigenvalues -- 5.28117 5.30703 5.31488 5.34584 5.35357 Alpha virt. eigenvalues -- 5.38554 5.40358 5.40859 5.45454 5.48494 Alpha virt. eigenvalues -- 5.50914 5.51858 5.57228 5.58378 5.61092 Alpha virt. eigenvalues -- 5.63891 5.67583 5.68882 5.69571 5.72878 Alpha virt. eigenvalues -- 5.86089 5.93139 6.13180 6.20517 6.26383 Alpha virt. eigenvalues -- 6.40278 6.44974 6.54800 6.67698 6.73870 Alpha virt. eigenvalues -- 6.81434 6.83783 6.85657 6.87307 6.94085 Alpha virt. eigenvalues -- 7.11939 7.22518 7.25572 7.51340 7.65455 Alpha virt. eigenvalues -- 23.19229 23.62092 23.72093 23.79985 23.90364 Alpha virt. eigenvalues -- 44.39228 44.58591 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.707970 -0.067111 -0.048202 -0.002514 -0.004399 -0.034767 2 C -0.067111 5.840632 -0.181990 -0.161570 -0.044666 0.049929 3 C -0.048202 -0.181990 5.915068 0.507940 0.457899 0.026848 4 H -0.002514 -0.161570 0.507940 0.552414 -0.050551 0.005201 5 H -0.004399 -0.044666 0.457899 -0.050551 0.526752 -0.007254 6 C -0.034767 0.049929 0.026848 0.005201 -0.007254 5.016371 7 O 0.001078 -0.023862 0.043896 0.014753 -0.000180 0.113971 8 H 0.072485 0.039911 -0.087466 -0.013751 0.004843 -0.026849 9 C -0.002702 0.009763 -0.008053 -0.001997 -0.000997 -0.008922 10 H 0.000108 0.000302 -0.000212 0.000109 -0.000018 -0.066369 11 H 0.000025 0.000229 -0.000179 -0.000621 0.000033 -0.020551 12 H 0.000210 -0.000610 0.000690 -0.000002 0.000025 -0.019407 13 C -0.034715 -0.022253 -0.073873 0.002614 -0.007897 0.002523 14 H 0.007870 -0.059816 0.021200 0.001271 -0.002179 0.003711 15 H 0.006795 -0.016319 -0.045057 0.001205 -0.011806 -0.000850 16 H -0.010502 -0.049014 -0.012627 -0.000431 0.000252 -0.000528 17 H 0.038608 -0.004261 -0.061538 -0.012824 0.004108 0.298647 7 8 9 10 11 12 1 O 0.001078 0.072485 -0.002702 0.000108 0.000025 0.000210 2 C -0.023862 0.039911 0.009763 0.000302 0.000229 -0.000610 3 C 0.043896 -0.087466 -0.008053 -0.000212 -0.000179 0.000690 4 H 0.014753 -0.013751 -0.001997 0.000109 -0.000621 -0.000002 5 H -0.000180 0.004843 -0.000997 -0.000018 0.000033 0.000025 6 C 0.113971 -0.026849 -0.008922 -0.066369 -0.020551 -0.019407 7 O 8.699582 -0.101626 -0.059437 0.007547 -0.001273 -0.011948 8 H -0.101626 0.670657 0.006262 -0.000156 0.000359 0.000419 9 C -0.059437 0.006262 5.930406 0.426155 0.390555 0.391772 10 H 0.007547 -0.000156 0.426155 0.365516 0.004036 0.014041 11 H -0.001273 0.000359 0.390555 0.004036 0.378733 0.012190 12 H -0.011948 0.000419 0.391772 0.014041 0.012190 0.350131 13 C -0.001897 -0.022857 -0.000075 0.000004 -0.000018 0.000012 14 H 0.000665 -0.007342 0.000027 -0.000001 -0.000001 -0.000009 15 H -0.000208 -0.003807 -0.000021 0.000001 -0.000002 0.000002 16 H -0.000033 0.006817 0.000000 0.000000 -0.000001 0.000001 17 H -0.041766 0.027855 -0.103693 -0.001382 -0.001304 -0.010583 13 14 15 16 17 1 O -0.034715 0.007870 0.006795 -0.010502 0.038608 2 C -0.022253 -0.059816 -0.016319 -0.049014 -0.004261 3 C -0.073873 0.021200 -0.045057 -0.012627 -0.061538 4 H 0.002614 0.001271 0.001205 -0.000431 -0.012824 5 H -0.007897 -0.002179 -0.011806 0.000252 0.004108 6 C 0.002523 0.003711 -0.000850 -0.000528 0.298647 7 O -0.001897 0.000665 -0.000208 -0.000033 -0.041766 8 H -0.022857 -0.007342 -0.003807 0.006817 0.027855 9 C -0.000075 0.000027 -0.000021 0.000000 -0.103693 10 H 0.000004 -0.000001 0.000001 0.000000 -0.001382 11 H -0.000018 -0.000001 -0.000002 -0.000001 -0.001304 12 H 0.000012 -0.000009 0.000002 0.000001 -0.010583 13 C 5.987638 0.414737 0.409403 0.423457 -0.000549 14 H 0.414737 0.367677 0.008961 0.009914 -0.004221 15 H 0.409403 0.008961 0.366258 0.016090 0.000455 16 H 0.423457 0.009914 0.016090 0.354680 0.000690 17 H -0.000549 -0.004221 0.000455 0.000690 0.719498 Mulliken charges: 1 1 O -0.630238 2 C 0.690706 3 C -0.454344 4 H 0.158753 5 H 0.136035 6 C 0.668296 7 O -0.639262 8 H 0.434247 9 C -0.969044 10 H 0.250320 11 H 0.237789 12 H 0.273068 13 C -1.076255 14 H 0.237535 15 H 0.268899 16 H 0.261234 17 H 0.152261 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.195992 2 C 0.690706 3 C -0.159556 6 C 0.820558 7 O -0.639262 9 C -0.207868 13 C -0.308586 APT charges: 1 1 O -0.695235 2 C 0.767350 3 C -0.878063 4 H 0.278265 5 H 0.458158 6 C 0.673116 7 O -0.557155 8 H 0.616339 9 C -1.975552 10 H 0.669282 11 H 0.295241 12 H 0.647095 13 C -2.077158 14 H 0.309122 15 H 0.557263 16 H 0.684613 17 H 0.227320 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.078896 2 C 0.767350 3 C -0.141640 6 C 0.900436 7 O -0.557155 9 C -0.363935 13 C -0.526160 Electronic spatial extent (au): = 1226.8133 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6633 Y= -2.8426 Z= 1.7181 Tot= 4.2574 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6157 YY= -48.3483 ZZ= -44.5703 XY= -0.2963 XZ= -2.1836 YZ= 0.9909 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2291 YY= -5.5035 ZZ= -1.7255 XY= -0.2963 XZ= -2.1836 YZ= 0.9909 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.6384 YYY= -42.1291 ZZZ= 16.2155 XYY= 0.0908 XXY= -20.9244 XXZ= 14.3719 XZZ= -7.0340 YZZ= -12.5622 YYZ= 3.0692 XYZ= -3.6646 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1115.8344 YYYY= -242.7219 ZZZZ= -168.3573 XXXY= 54.4820 XXXZ= 3.0782 YYYX= 55.8747 YYYZ= -1.1034 ZZZX= 14.2599 ZZZY= -4.7866 XXYY= -252.9891 XXZZ= -232.3728 YYZZ= -68.5613 XXYZ= 3.5461 YYXZ= -5.4160 ZZXY= 17.5029 N-N= 2.944190699928D+02 E-N=-1.399344254493D+03 KE= 3.453074960486D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.714 5.068 86.027 5.579 2.566 85.009 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000012805 -0.000067135 0.000008667 2 6 0.000022157 0.000002114 0.000003265 3 6 0.000057555 -0.000020480 -0.000002259 4 1 0.000046926 -0.000048881 0.000008080 5 1 0.000079836 0.000028371 -0.000013937 6 6 -0.000051458 -0.000066636 -0.000017379 7 8 -0.000014078 -0.000077174 0.000015561 8 1 -0.000006743 -0.000059032 0.000019448 9 6 -0.000024258 0.000010920 0.000007660 10 1 -0.000010916 0.000081201 0.000086229 11 1 -0.000163955 0.000131832 0.000020270 12 1 -0.000006191 0.000044654 0.000002309 13 6 0.000058212 0.000027306 -0.000007841 14 1 0.000053692 -0.000001904 -0.000012643 15 1 0.000073689 0.000070170 -0.000012000 16 1 -0.000003649 0.000039194 0.000013584 17 1 -0.000098013 -0.000094518 -0.000119013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163955 RMS 0.000054686 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt183 Step number 1 out of a maximum of 40 Point Number: 90 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09989 NET REACTION COORDINATE UP TO THIS POINT = 8.99276 # OF POINTS ALONG THE PATH = 183 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.210712 1.302975 0.156104 2 6 0 1.622731 0.072044 -0.246332 3 6 0 1.025862 -0.637530 -1.203938 4 1 0 0.170513 -0.255833 -1.744007 5 1 0 1.406962 -1.612282 -1.465967 6 6 0 -1.808886 0.552481 0.255016 7 8 0 -1.491183 1.439764 -0.504237 8 1 0 0.358586 1.526942 -0.259137 9 6 0 -3.166161 -0.053505 0.316939 10 1 0 -3.836505 0.404755 -0.404209 11 1 0 -3.074924 -1.125218 0.128076 12 1 0 -3.558128 0.053842 1.329848 13 6 0 2.821747 -0.376432 0.521776 14 1 0 2.590539 -0.408416 1.587407 15 1 0 3.148189 -1.360090 0.195856 16 1 0 3.637460 0.334988 0.386118 17 1 0 -1.057513 0.141514 0.950688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.359009 0.000000 3 C 2.376856 1.332951 0.000000 4 H 2.668767 2.111747 1.081198 0.000000 5 H 3.341908 2.090699 1.078905 1.856358 0.000000 6 C 3.113036 3.501166 3.403009 2.927026 4.241422 7 O 2.784779 3.410811 3.337701 2.678303 4.317308 8 H 0.974015 1.927422 2.454149 2.327766 3.522819 9 C 4.585076 4.823539 4.497467 3.927063 5.149951 10 H 5.157048 5.471643 5.036718 4.276403 5.717491 11 H 4.925808 4.862262 4.339188 3.846217 4.781789 12 H 5.067528 5.415347 5.283089 4.842236 5.936722 13 C 2.355750 1.492903 2.504290 3.489608 2.734971 14 H 2.623244 2.128401 3.208164 4.120452 3.489017 15 H 3.293526 2.138588 2.643064 3.721425 2.420150 16 H 2.622787 2.127972 3.208507 4.111718 3.492449 17 H 2.669307 2.936220 3.096736 2.987860 3.871647 6 7 8 9 10 6 C 0.000000 7 O 1.210236 0.000000 8 H 2.431432 1.867972 0.000000 9 C 1.487700 2.389505 3.905575 0.000000 10 H 2.137204 2.565498 4.345012 1.086009 0.000000 11 H 2.105622 3.080128 4.355787 1.092045 1.790014 12 H 2.112760 3.091425 4.476108 1.091397 1.790974 13 C 4.730412 4.790891 3.209333 6.000107 6.767571 14 H 4.696118 4.944815 3.483812 5.905899 6.777512 15 H 5.313569 5.463797 4.040279 6.449251 7.229156 16 H 5.452263 5.321301 3.547975 6.815055 7.515958 17 H 1.103365 1.997581 2.321297 2.210446 3.102876 11 12 13 14 15 11 H 0.000000 12 H 1.751550 0.000000 13 C 5.957048 6.445225 0.000000 14 H 5.894143 6.171395 1.090894 0.000000 15 H 6.227913 6.946929 1.086448 1.775689 0.000000 16 H 6.874220 7.262655 1.090830 1.758349 1.774507 17 H 2.520169 2.530716 3.937117 3.743810 4.529074 16 17 16 H 0.000000 17 H 4.732752 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0937555 1.0726483 1.0189786 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 294.2763431845 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.210712 1.302975 0.156104 2 C 2 1.9255 1.100 1.622731 0.072044 -0.246332 3 C 3 1.9255 1.100 1.025862 -0.637530 -1.203938 4 H 4 1.4430 1.100 0.170513 -0.255833 -1.744007 5 H 5 1.4430 1.100 1.406962 -1.612282 -1.465967 6 C 6 1.9255 1.100 -1.808886 0.552481 0.255016 7 O 7 1.7500 1.100 -1.491183 1.439764 -0.504237 8 H 8 1.4430 1.100 0.358586 1.526942 -0.259137 9 C 9 1.9255 1.100 -3.166161 -0.053505 0.316939 10 H 10 1.4430 1.100 -3.836505 0.404755 -0.404209 11 H 11 1.4430 1.100 -3.074924 -1.125218 0.128076 12 H 12 1.4430 1.100 -3.558128 0.053842 1.329848 13 C 13 1.9255 1.100 2.821747 -0.376432 0.521776 14 H 14 1.4430 1.100 2.590539 -0.408416 1.587407 15 H 15 1.4430 1.100 3.148189 -1.360090 0.195856 16 H 16 1.4430 1.100 3.637460 0.334988 0.386118 17 H 17 1.4430 1.100 -1.057513 0.141514 0.950688 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.70D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000146 -0.002943 0.000421 Rot= 1.000000 0.000238 0.000141 -0.000171 Ang= 0.04 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6015168. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1398. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1409 1009. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1398. Iteration 1 A^-1*A deviation from orthogonality is 4.06D-15 for 987 957. Error on total polarization charges = 0.01196 SCF Done: E(RM062X) = -346.967582063 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.12304018D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.65015 -19.64204 -10.64776 -10.60004 -10.54661 Alpha occ. eigenvalues -- -10.53120 -10.51285 -1.19891 -1.17353 -0.87564 Alpha occ. eigenvalues -- -0.85918 -0.78575 -0.67982 -0.67143 -0.58474 Alpha occ. eigenvalues -- -0.56109 -0.53997 -0.53269 -0.52370 -0.50913 Alpha occ. eigenvalues -- -0.47256 -0.46042 -0.44981 -0.43961 -0.43325 Alpha occ. eigenvalues -- -0.42245 -0.35472 -0.28832 Alpha virt. eigenvalues -- -0.00011 0.01317 0.02924 0.03821 0.03908 Alpha virt. eigenvalues -- 0.05396 0.05802 0.07023 0.07364 0.07987 Alpha virt. eigenvalues -- 0.09000 0.09179 0.10185 0.11030 0.11913 Alpha virt. eigenvalues -- 0.12376 0.14063 0.14147 0.15287 0.15556 Alpha virt. eigenvalues -- 0.16290 0.17263 0.17306 0.17653 0.18969 Alpha virt. eigenvalues -- 0.19556 0.21101 0.21562 0.22732 0.23235 Alpha virt. eigenvalues -- 0.23380 0.24124 0.25177 0.25599 0.25926 Alpha virt. eigenvalues -- 0.26366 0.26559 0.26958 0.27377 0.27788 Alpha virt. eigenvalues -- 0.28018 0.28927 0.29412 0.29702 0.30244 Alpha virt. eigenvalues -- 0.30841 0.31386 0.31523 0.32487 0.33101 Alpha virt. eigenvalues -- 0.33299 0.34106 0.34220 0.34697 0.35031 Alpha virt. eigenvalues -- 0.35252 0.36385 0.37723 0.37813 0.38616 Alpha virt. eigenvalues -- 0.39363 0.39588 0.40151 0.41454 0.41833 Alpha virt. eigenvalues -- 0.42005 0.42658 0.43218 0.43545 0.43920 Alpha virt. eigenvalues -- 0.44466 0.45160 0.46219 0.46814 0.47306 Alpha virt. eigenvalues -- 0.48139 0.48618 0.48998 0.50087 0.51453 Alpha virt. eigenvalues -- 0.51937 0.52563 0.53888 0.54558 0.54887 Alpha virt. eigenvalues -- 0.55638 0.56803 0.57702 0.58033 0.58664 Alpha virt. eigenvalues -- 0.60589 0.61359 0.62144 0.63305 0.63856 Alpha virt. eigenvalues -- 0.65190 0.65678 0.66229 0.66975 0.68667 Alpha virt. eigenvalues -- 0.69241 0.70058 0.70546 0.71443 0.71722 Alpha virt. eigenvalues -- 0.73114 0.73675 0.74315 0.74627 0.75129 Alpha virt. eigenvalues -- 0.75757 0.76818 0.77251 0.77939 0.78787 Alpha virt. eigenvalues -- 0.79628 0.80037 0.81125 0.82947 0.83362 Alpha virt. eigenvalues -- 0.84297 0.84950 0.85749 0.88472 0.90190 Alpha virt. eigenvalues -- 0.91763 0.94259 0.96518 0.97081 0.98263 Alpha virt. eigenvalues -- 0.99617 1.00345 1.01121 1.02613 1.04266 Alpha virt. eigenvalues -- 1.04893 1.06942 1.07314 1.08104 1.09290 Alpha virt. eigenvalues -- 1.10779 1.11515 1.13175 1.14874 1.15491 Alpha virt. eigenvalues -- 1.18601 1.19982 1.21630 1.22377 1.23657 Alpha virt. eigenvalues -- 1.24531 1.25052 1.26511 1.26572 1.27381 Alpha virt. eigenvalues -- 1.29115 1.30743 1.31453 1.33576 1.34079 Alpha virt. eigenvalues -- 1.35022 1.36690 1.38691 1.39372 1.41291 Alpha virt. eigenvalues -- 1.42766 1.44710 1.46384 1.49089 1.51994 Alpha virt. eigenvalues -- 1.54029 1.55171 1.56079 1.57931 1.58840 Alpha virt. eigenvalues -- 1.61104 1.63179 1.63527 1.64489 1.64651 Alpha virt. eigenvalues -- 1.65920 1.66444 1.68572 1.68951 1.70069 Alpha virt. eigenvalues -- 1.72765 1.76325 1.81536 1.83538 1.85623 Alpha virt. eigenvalues -- 1.86244 1.87676 1.89437 1.90625 1.93259 Alpha virt. eigenvalues -- 1.94906 2.00038 2.02259 2.06188 2.08057 Alpha virt. eigenvalues -- 2.10505 2.12320 2.14549 2.18391 2.18956 Alpha virt. eigenvalues -- 2.19964 2.23009 2.28039 2.29658 2.31201 Alpha virt. eigenvalues -- 2.35452 2.41516 2.44437 2.48138 2.51888 Alpha virt. eigenvalues -- 2.54875 2.58232 2.63666 2.67455 2.70362 Alpha virt. eigenvalues -- 2.71509 2.73982 2.75544 2.79068 2.80085 Alpha virt. eigenvalues -- 2.81525 2.82784 2.84073 2.85722 2.86853 Alpha virt. eigenvalues -- 2.87754 2.89310 2.90079 2.91464 2.93380 Alpha virt. eigenvalues -- 2.94811 2.95227 2.97242 2.98605 3.00403 Alpha virt. eigenvalues -- 3.01783 3.04504 3.04829 3.05326 3.05503 Alpha virt. eigenvalues -- 3.05625 3.08026 3.10519 3.11456 3.12556 Alpha virt. eigenvalues -- 3.13602 3.15953 3.16518 3.22085 3.23015 Alpha virt. eigenvalues -- 3.24169 3.24600 3.26143 3.26776 3.28597 Alpha virt. eigenvalues -- 3.31109 3.32403 3.32767 3.33888 3.36574 Alpha virt. eigenvalues -- 3.37469 3.39815 3.40670 3.43163 3.45468 Alpha virt. eigenvalues -- 3.46262 3.47679 3.48547 3.50481 3.51492 Alpha virt. eigenvalues -- 3.51785 3.52755 3.54071 3.54532 3.55370 Alpha virt. eigenvalues -- 3.56263 3.60132 3.61807 3.64862 3.66091 Alpha virt. eigenvalues -- 3.68210 3.69811 3.70611 3.72749 3.73534 Alpha virt. eigenvalues -- 3.73614 3.77631 3.78773 3.85638 3.87532 Alpha virt. eigenvalues -- 3.88598 3.90038 3.90586 3.92225 3.94326 Alpha virt. eigenvalues -- 3.96537 3.96907 3.98840 3.99217 4.01549 Alpha virt. eigenvalues -- 4.03268 4.04543 4.07278 4.09260 4.09655 Alpha virt. eigenvalues -- 4.10233 4.11999 4.13013 4.13452 4.14678 Alpha virt. eigenvalues -- 4.16845 4.18186 4.19359 4.20855 4.21345 Alpha virt. eigenvalues -- 4.25190 4.25532 4.27701 4.29096 4.34896 Alpha virt. eigenvalues -- 4.35842 4.37476 4.37800 4.43346 4.45389 Alpha virt. eigenvalues -- 4.47708 4.51866 4.54031 4.60088 4.61257 Alpha virt. eigenvalues -- 4.64519 4.65678 4.66493 4.67962 4.69120 Alpha virt. eigenvalues -- 4.71619 4.75664 4.77331 4.82006 4.83390 Alpha virt. eigenvalues -- 4.89794 4.92333 4.96515 4.97633 5.00768 Alpha virt. eigenvalues -- 5.04797 5.06573 5.09561 5.10047 5.12770 Alpha virt. eigenvalues -- 5.16130 5.19586 5.22559 5.23624 5.25950 Alpha virt. eigenvalues -- 5.28135 5.30729 5.31486 5.34587 5.35276 Alpha virt. eigenvalues -- 5.38539 5.40381 5.40848 5.45519 5.48625 Alpha virt. eigenvalues -- 5.50934 5.51889 5.57211 5.58387 5.61065 Alpha virt. eigenvalues -- 5.63890 5.67611 5.68888 5.69541 5.72895 Alpha virt. eigenvalues -- 5.86128 5.93172 6.13156 6.20512 6.26412 Alpha virt. eigenvalues -- 6.40291 6.45047 6.54679 6.67694 6.73897 Alpha virt. eigenvalues -- 6.81519 6.83771 6.85574 6.87329 6.94076 Alpha virt. eigenvalues -- 7.11997 7.22516 7.25620 7.51441 7.65502 Alpha virt. eigenvalues -- 23.19206 23.62050 23.72068 23.80008 23.90361 Alpha virt. eigenvalues -- 44.39161 44.58598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.708070 -0.065518 -0.048768 -0.002223 -0.004311 -0.034537 2 C -0.065518 5.832573 -0.173491 -0.162782 -0.044898 0.049037 3 C -0.048768 -0.173491 5.904398 0.509053 0.458477 0.027477 4 H -0.002223 -0.162782 0.509053 0.554516 -0.051024 0.005508 5 H -0.004311 -0.044898 0.458477 -0.051024 0.526646 -0.007316 6 C -0.034537 0.049037 0.027477 0.005508 -0.007316 5.009108 7 O 0.000952 -0.024461 0.044070 0.014983 -0.000139 0.115529 8 H 0.071459 0.038991 -0.086683 -0.014219 0.004839 -0.027973 9 C -0.002659 0.009399 -0.007419 -0.001857 -0.000987 -0.006092 10 H 0.000111 0.000323 -0.000210 0.000099 -0.000020 -0.067872 11 H 0.000032 0.000191 -0.000218 -0.000614 0.000039 -0.020236 12 H 0.000202 -0.000591 0.000682 -0.000000 0.000024 -0.019197 13 C -0.034851 -0.022515 -0.074527 0.002570 -0.007999 0.002740 14 H 0.007786 -0.059515 0.020933 0.001294 -0.002146 0.003732 15 H 0.006802 -0.016400 -0.044914 0.001222 -0.011810 -0.000822 16 H -0.010445 -0.049075 -0.012518 -0.000446 0.000239 -0.000535 17 H 0.038278 -0.003180 -0.062280 -0.013410 0.004104 0.298006 7 8 9 10 11 12 1 O 0.000952 0.071459 -0.002659 0.000111 0.000032 0.000202 2 C -0.024461 0.038991 0.009399 0.000323 0.000191 -0.000591 3 C 0.044070 -0.086683 -0.007419 -0.000210 -0.000218 0.000682 4 H 0.014983 -0.014219 -0.001857 0.000099 -0.000614 -0.000000 5 H -0.000139 0.004839 -0.000987 -0.000020 0.000039 0.000024 6 C 0.115529 -0.027973 -0.006092 -0.067872 -0.020236 -0.019197 7 O 8.700573 -0.102722 -0.060380 0.008401 -0.001532 -0.011982 8 H -0.102722 0.672525 0.006010 -0.000211 0.000386 0.000442 9 C -0.060380 0.006010 5.927612 0.427252 0.390786 0.392273 10 H 0.008401 -0.000211 0.427252 0.366681 0.003765 0.013539 11 H -0.001532 0.000386 0.390786 0.003765 0.377718 0.012349 12 H -0.011982 0.000442 0.392273 0.013539 0.012349 0.350172 13 C -0.002086 -0.022873 -0.000043 0.000004 -0.000015 0.000009 14 H 0.000661 -0.007314 0.000032 -0.000001 -0.000002 -0.000008 15 H -0.000201 -0.003846 -0.000021 0.000001 -0.000001 0.000002 16 H -0.000029 0.006844 -0.000000 0.000000 -0.000001 0.000001 17 H -0.042068 0.028921 -0.103082 -0.001362 -0.001444 -0.010875 13 14 15 16 17 1 O -0.034851 0.007786 0.006802 -0.010445 0.038278 2 C -0.022515 -0.059515 -0.016400 -0.049075 -0.003180 3 C -0.074527 0.020933 -0.044914 -0.012518 -0.062280 4 H 0.002570 0.001294 0.001222 -0.000446 -0.013410 5 H -0.007999 -0.002146 -0.011810 0.000239 0.004104 6 C 0.002740 0.003732 -0.000822 -0.000535 0.298006 7 O -0.002086 0.000661 -0.000201 -0.000029 -0.042068 8 H -0.022873 -0.007314 -0.003846 0.006844 0.028921 9 C -0.000043 0.000032 -0.000021 -0.000000 -0.103082 10 H 0.000004 -0.000001 0.000001 0.000000 -0.001362 11 H -0.000015 -0.000002 -0.000001 -0.000001 -0.001444 12 H 0.000009 -0.000008 0.000002 0.000001 -0.010875 13 C 5.989895 0.414735 0.409420 0.423322 -0.000652 14 H 0.414735 0.367416 0.009016 0.010001 -0.004209 15 H 0.409420 0.009016 0.366140 0.016061 0.000431 16 H 0.423322 0.010001 0.016061 0.354600 0.000689 17 H -0.000652 -0.004209 0.000431 0.000689 0.723604 Mulliken charges: 1 1 O -0.630381 2 C 0.691911 3 C -0.454062 4 H 0.157329 5 H 0.136281 6 C 0.673443 7 O -0.639570 8 H 0.435424 9 C -0.970825 10 H 0.249501 11 H 0.238797 12 H 0.272959 13 C -1.077136 14 H 0.237589 15 H 0.268918 16 H 0.261291 17 H 0.148528 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.194956 2 C 0.691911 3 C -0.160452 6 C 0.821972 7 O -0.639570 9 C -0.209568 13 C -0.309337 Electronic spatial extent (au): = 1230.2656 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6822 Y= -2.8367 Z= 1.7130 Tot= 4.2632 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5037 YY= -48.3404 ZZ= -44.5849 XY= -0.2956 XZ= -2.1903 YZ= 0.9869 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3060 YY= -5.5307 ZZ= -1.7752 XY= -0.2956 XZ= -2.1903 YZ= 0.9869 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.8993 YYY= -41.8493 ZZZ= 16.2135 XYY= 0.0453 XXY= -20.8048 XXZ= 14.3926 XZZ= -7.0455 YZZ= -12.5351 YYZ= 3.0577 XYZ= -3.6384 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1120.9675 YYYY= -241.2752 ZZZZ= -168.4160 XXXY= 54.7009 XXXZ= 3.3033 YYYX= 56.2343 YYYZ= -1.3215 ZZZX= 14.4747 ZZZY= -4.9622 XXYY= -253.4329 XXZZ= -233.4825 YYZZ= -68.3112 XXYZ= 3.5277 YYXZ= -5.3046 ZZXY= 17.5509 N-N= 2.942763431845D+02 E-N=-1.399060694926D+03 KE= 3.453081438853D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.716 5.033 85.994 5.505 2.602 85.004 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000014058 -0.000047491 0.000016609 2 6 0.000025608 -0.000003556 0.000005597 3 6 0.000051120 -0.000018966 -0.000002750 4 1 0.000039992 -0.000044299 0.000008393 5 1 0.000080515 0.000013563 -0.000015986 6 6 -0.000041284 -0.000057532 -0.000020458 7 8 -0.000011107 -0.000056904 0.000001826 8 1 -0.000012695 -0.000054090 0.000019236 9 6 -0.000042853 0.000024276 0.000012954 10 1 -0.000035622 0.000089523 0.000065209 11 1 -0.000150231 0.000086948 0.000005375 12 1 -0.000013450 0.000043655 0.000012631 13 6 0.000051103 0.000025165 -0.000006926 14 1 0.000050921 -0.000001911 -0.000008000 15 1 0.000076536 0.000054790 -0.000015877 16 1 0.000007480 0.000046971 0.000009394 17 1 -0.000061975 -0.000100141 -0.000087229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150231 RMS 0.000047824 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt184 Step number 1 out of a maximum of 40 Point Number: 91 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09989 NET REACTION COORDINATE UP TO THIS POINT = 9.09265 # OF POINTS ALONG THE PATH = 184 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.208000 1.298018 0.159904 2 6 0 1.627143 0.070464 -0.245420 3 6 0 1.033953 -0.640421 -1.204341 4 1 0 0.175963 -0.262451 -1.742897 5 1 0 1.420603 -1.612320 -1.468902 6 6 0 -1.813665 0.545342 0.251334 7 8 0 -1.491783 1.432949 -0.505810 8 1 0 0.355359 1.518749 -0.256216 9 6 0 -3.176806 -0.046868 0.319230 10 1 0 -3.846643 0.420721 -0.396471 11 1 0 -3.098172 -1.118995 0.126804 12 1 0 -3.561593 0.061822 1.334790 13 6 0 2.829170 -0.372637 0.521127 14 1 0 2.598519 -0.408702 1.586757 15 1 0 3.161516 -1.353493 0.192662 16 1 0 3.640479 0.344124 0.386994 17 1 0 -1.062044 0.123699 0.940455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.358991 0.000000 3 C 2.376763 1.332952 0.000000 4 H 2.668485 2.111680 1.081226 0.000000 5 H 3.341896 2.090772 1.078924 1.856434 0.000000 6 C 3.115339 3.508765 3.410858 2.930547 4.251494 7 O 2.783919 3.413483 3.341579 2.680698 4.322407 8 H 0.974102 1.927454 2.453864 2.327031 3.522633 9 C 4.589185 4.838441 4.517085 3.942068 5.175347 10 H 5.160292 5.487060 5.059535 4.296620 5.746933 11 H 4.938235 4.886917 4.367543 3.866446 4.817569 12 H 5.065328 5.424031 5.297110 4.852487 5.956989 13 C 2.355793 1.492918 2.504347 3.489620 2.735157 14 H 2.623422 2.128390 3.208082 4.120286 3.489016 15 H 3.293601 2.138661 2.643221 3.721598 2.420447 16 H 2.622678 2.127995 3.208684 4.111841 3.492831 17 H 2.672336 2.939533 3.094710 2.980293 3.870697 6 7 8 9 10 6 C 0.000000 7 O 1.210257 0.000000 8 H 2.431007 1.865902 0.000000 9 C 1.487776 2.389530 3.906211 0.000000 10 H 2.137330 2.565527 4.345361 1.086070 0.000000 11 H 2.106059 3.081089 4.362485 1.092093 1.790182 12 H 2.112562 3.090617 4.471739 1.091438 1.790900 13 C 4.740400 4.794306 3.209571 6.018192 6.785122 14 H 4.707538 4.949857 3.484736 5.923843 6.794206 15 H 5.325547 5.468575 4.040518 6.472837 7.253221 16 H 5.459540 5.321912 3.547602 6.828824 7.528392 17 H 1.103451 1.997622 2.321038 2.210709 3.103157 11 12 13 14 15 11 H 0.000000 12 H 1.751662 0.000000 13 C 5.987146 6.456985 0.000000 14 H 5.923534 6.183191 1.090903 0.000000 15 H 6.264425 6.964752 1.086472 1.775697 0.000000 16 H 6.900568 7.269653 1.090854 1.758369 1.774563 17 H 2.520344 2.531220 3.945089 3.755113 4.536491 16 17 16 H 0.000000 17 H 4.740108 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1198561 1.0675558 1.0152855 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 294.1236316230 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.208000 1.298018 0.159904 2 C 2 1.9255 1.100 1.627143 0.070464 -0.245420 3 C 3 1.9255 1.100 1.033953 -0.640421 -1.204341 4 H 4 1.4430 1.100 0.175963 -0.262451 -1.742897 5 H 5 1.4430 1.100 1.420603 -1.612320 -1.468902 6 C 6 1.9255 1.100 -1.813665 0.545342 0.251334 7 O 7 1.7500 1.100 -1.491783 1.432949 -0.505810 8 H 8 1.4430 1.100 0.355359 1.518749 -0.256216 9 C 9 1.9255 1.100 -3.176806 -0.046868 0.319230 10 H 10 1.4430 1.100 -3.846643 0.420721 -0.396471 11 H 11 1.4430 1.100 -3.098172 -1.118995 0.126804 12 H 12 1.4430 1.100 -3.561593 0.061822 1.334790 13 C 13 1.9255 1.100 2.829170 -0.372637 0.521127 14 H 14 1.4430 1.100 2.598519 -0.408702 1.586757 15 H 15 1.4430 1.100 3.161516 -1.353493 0.192662 16 H 16 1.4430 1.100 3.640479 0.344124 0.386994 17 H 17 1.4430 1.100 -1.062044 0.123699 0.940455 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.70D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000126 -0.002930 0.000487 Rot= 1.000000 0.000195 0.000152 -0.000168 Ang= 0.03 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6006675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1405. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1410 918. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1405. Iteration 1 A^-1*A deviation from orthogonality is 5.23D-15 for 982 953. Error on total polarization charges = 0.01198 SCF Done: E(RM062X) = -346.967614113 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.12202661D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.65028 -19.64193 -10.64786 -10.59998 -10.54667 Alpha occ. eigenvalues -- -10.53118 -10.51280 -1.19901 -1.17344 -0.87557 Alpha occ. eigenvalues -- -0.85920 -0.78570 -0.67987 -0.67138 -0.58479 Alpha occ. eigenvalues -- -0.56104 -0.53985 -0.53275 -0.52376 -0.50909 Alpha occ. eigenvalues -- -0.47258 -0.46036 -0.44984 -0.43947 -0.43327 Alpha occ. eigenvalues -- -0.42249 -0.35481 -0.28824 Alpha virt. eigenvalues -- -0.00016 0.01316 0.02922 0.03824 0.03915 Alpha virt. eigenvalues -- 0.05382 0.05804 0.07045 0.07358 0.07981 Alpha virt. eigenvalues -- 0.08997 0.09199 0.10186 0.11013 0.11900 Alpha virt. eigenvalues -- 0.12361 0.14055 0.14163 0.15287 0.15545 Alpha virt. eigenvalues -- 0.16301 0.17260 0.17347 0.17646 0.19005 Alpha virt. eigenvalues -- 0.19513 0.21093 0.21585 0.22733 0.23219 Alpha virt. eigenvalues -- 0.23385 0.24121 0.25183 0.25608 0.25912 Alpha virt. eigenvalues -- 0.26395 0.26520 0.26954 0.27364 0.27778 Alpha virt. eigenvalues -- 0.28030 0.28925 0.29392 0.29683 0.30220 Alpha virt. eigenvalues -- 0.30840 0.31397 0.31532 0.32481 0.33058 Alpha virt. eigenvalues -- 0.33295 0.34100 0.34214 0.34692 0.34997 Alpha virt. eigenvalues -- 0.35246 0.36382 0.37721 0.37766 0.38631 Alpha virt. eigenvalues -- 0.39374 0.39578 0.40114 0.41453 0.41810 Alpha virt. eigenvalues -- 0.42004 0.42645 0.43228 0.43515 0.43864 Alpha virt. eigenvalues -- 0.44496 0.45162 0.46231 0.46766 0.47303 Alpha virt. eigenvalues -- 0.48166 0.48615 0.49009 0.50105 0.51459 Alpha virt. eigenvalues -- 0.51904 0.52594 0.53855 0.54555 0.54901 Alpha virt. eigenvalues -- 0.55661 0.56824 0.57700 0.57998 0.58556 Alpha virt. eigenvalues -- 0.60580 0.61369 0.62201 0.63337 0.63821 Alpha virt. eigenvalues -- 0.65158 0.65636 0.66209 0.66965 0.68647 Alpha virt. eigenvalues -- 0.69279 0.70038 0.70539 0.71534 0.71758 Alpha virt. eigenvalues -- 0.73053 0.73670 0.74263 0.74665 0.75127 Alpha virt. eigenvalues -- 0.75696 0.76846 0.77304 0.77836 0.78793 Alpha virt. eigenvalues -- 0.79668 0.79991 0.81144 0.82966 0.83360 Alpha virt. eigenvalues -- 0.84202 0.84954 0.85790 0.88486 0.90292 Alpha virt. eigenvalues -- 0.91766 0.94250 0.96411 0.97076 0.98302 Alpha virt. eigenvalues -- 0.99671 1.00359 1.01095 1.02552 1.04199 Alpha virt. eigenvalues -- 1.04906 1.06900 1.07272 1.08118 1.09289 Alpha virt. eigenvalues -- 1.10745 1.11529 1.13134 1.14883 1.15455 Alpha virt. eigenvalues -- 1.18600 1.19898 1.21618 1.22383 1.23631 Alpha virt. eigenvalues -- 1.24534 1.25062 1.26483 1.26592 1.27368 Alpha virt. eigenvalues -- 1.29107 1.30652 1.31407 1.33561 1.34019 Alpha virt. eigenvalues -- 1.35013 1.36707 1.38693 1.39456 1.41223 Alpha virt. eigenvalues -- 1.42553 1.44613 1.46375 1.49118 1.51976 Alpha virt. eigenvalues -- 1.54077 1.55101 1.56102 1.58011 1.58890 Alpha virt. eigenvalues -- 1.61157 1.63170 1.63507 1.64466 1.64639 Alpha virt. eigenvalues -- 1.65912 1.66399 1.68546 1.68913 1.70162 Alpha virt. eigenvalues -- 1.72734 1.76356 1.81560 1.83552 1.85611 Alpha virt. eigenvalues -- 1.86093 1.87696 1.89353 1.90633 1.93287 Alpha virt. eigenvalues -- 1.94775 2.00045 2.02259 2.06205 2.08080 Alpha virt. eigenvalues -- 2.10401 2.12298 2.14472 2.18395 2.18980 Alpha virt. eigenvalues -- 2.19956 2.22940 2.27998 2.29754 2.31187 Alpha virt. eigenvalues -- 2.35466 2.41519 2.44458 2.48153 2.51944 Alpha virt. eigenvalues -- 2.54898 2.58229 2.63657 2.67504 2.70377 Alpha virt. eigenvalues -- 2.71456 2.73996 2.75519 2.79102 2.80071 Alpha virt. eigenvalues -- 2.81551 2.82803 2.84045 2.85720 2.86908 Alpha virt. eigenvalues -- 2.87721 2.89318 2.90092 2.91502 2.93340 Alpha virt. eigenvalues -- 2.94732 2.95135 2.97205 2.98606 3.00401 Alpha virt. eigenvalues -- 3.01803 3.04536 3.04810 3.05297 3.05412 Alpha virt. eigenvalues -- 3.05604 3.08073 3.10548 3.11450 3.12352 Alpha virt. eigenvalues -- 3.13624 3.15862 3.16481 3.21972 3.22990 Alpha virt. eigenvalues -- 3.24146 3.24510 3.26136 3.26805 3.28621 Alpha virt. eigenvalues -- 3.31131 3.32304 3.32742 3.33817 3.36553 Alpha virt. eigenvalues -- 3.37455 3.39743 3.40639 3.43111 3.45356 Alpha virt. eigenvalues -- 3.46218 3.47670 3.48513 3.50439 3.51487 Alpha virt. eigenvalues -- 3.51755 3.52761 3.54049 3.54542 3.55316 Alpha virt. eigenvalues -- 3.56204 3.60093 3.61802 3.64898 3.66064 Alpha virt. eigenvalues -- 3.68211 3.69811 3.70666 3.72741 3.73537 Alpha virt. eigenvalues -- 3.73631 3.77697 3.78753 3.85633 3.87483 Alpha virt. eigenvalues -- 3.88602 3.90024 3.90535 3.92202 3.94229 Alpha virt. eigenvalues -- 3.96571 3.96833 3.98833 3.99206 4.01553 Alpha virt. eigenvalues -- 4.03208 4.04353 4.07273 4.09248 4.09642 Alpha virt. eigenvalues -- 4.10210 4.11990 4.12996 4.13419 4.14623 Alpha virt. eigenvalues -- 4.16856 4.18129 4.19356 4.20861 4.21361 Alpha virt. eigenvalues -- 4.25119 4.25475 4.27765 4.29041 4.34937 Alpha virt. eigenvalues -- 4.35790 4.37432 4.37763 4.43335 4.45478 Alpha virt. eigenvalues -- 4.47732 4.51858 4.54027 4.60113 4.61261 Alpha virt. eigenvalues -- 4.64479 4.65684 4.66468 4.67925 4.69043 Alpha virt. eigenvalues -- 4.71613 4.75663 4.77375 4.82010 4.83351 Alpha virt. eigenvalues -- 4.89808 4.92347 4.96500 4.97601 5.00782 Alpha virt. eigenvalues -- 5.04814 5.06506 5.09540 5.10036 5.12759 Alpha virt. eigenvalues -- 5.16097 5.19565 5.22561 5.23618 5.26064 Alpha virt. eigenvalues -- 5.28143 5.30713 5.31461 5.34579 5.35182 Alpha virt. eigenvalues -- 5.38498 5.40390 5.40801 5.45577 5.48717 Alpha virt. eigenvalues -- 5.50945 5.51913 5.57174 5.58389 5.61026 Alpha virt. eigenvalues -- 5.63881 5.67607 5.68886 5.69492 5.72902 Alpha virt. eigenvalues -- 5.86148 5.93195 6.13116 6.20489 6.26433 Alpha virt. eigenvalues -- 6.40294 6.45110 6.54566 6.67686 6.73886 Alpha virt. eigenvalues -- 6.81588 6.83754 6.85480 6.87342 6.94062 Alpha virt. eigenvalues -- 7.12043 7.22506 7.25666 7.51537 7.65545 Alpha virt. eigenvalues -- 23.19162 23.61951 23.72022 23.79942 23.90335 Alpha virt. eigenvalues -- 44.39083 44.58598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.708115 -0.063770 -0.049418 -0.001964 -0.004223 -0.034271 2 C -0.063770 5.823786 -0.164421 -0.163779 -0.045143 0.048083 3 C -0.049418 -0.164421 5.893257 0.509952 0.459070 0.028093 4 H -0.001964 -0.163779 0.509952 0.556499 -0.051448 0.005779 5 H -0.004223 -0.045143 0.459070 -0.051448 0.526542 -0.007358 6 C -0.034271 0.048083 0.028093 0.005779 -0.007358 5.001785 7 O 0.000828 -0.024964 0.044120 0.015239 -0.000099 0.117160 8 H 0.070424 0.038016 -0.085783 -0.014660 0.004830 -0.028992 9 C -0.002608 0.009028 -0.006807 -0.001735 -0.000971 -0.002958 10 H 0.000114 0.000342 -0.000207 0.000089 -0.000021 -0.069349 11 H 0.000038 0.000158 -0.000258 -0.000607 0.000045 -0.019934 12 H 0.000193 -0.000572 0.000674 0.000001 0.000023 -0.019051 13 C -0.034918 -0.022961 -0.075058 0.002525 -0.008090 0.002935 14 H 0.007684 -0.059195 0.020629 0.001312 -0.002111 0.003739 15 H 0.006816 -0.016522 -0.044737 0.001242 -0.011825 -0.000792 16 H -0.010389 -0.049114 -0.012401 -0.000460 0.000226 -0.000540 17 H 0.037879 -0.002093 -0.062887 -0.013947 0.004084 0.297542 7 8 9 10 11 12 1 O 0.000828 0.070424 -0.002608 0.000114 0.000038 0.000193 2 C -0.024964 0.038016 0.009028 0.000342 0.000158 -0.000572 3 C 0.044120 -0.085783 -0.006807 -0.000207 -0.000258 0.000674 4 H 0.015239 -0.014660 -0.001735 0.000089 -0.000607 0.000001 5 H -0.000099 0.004830 -0.000971 -0.000021 0.000045 0.000023 6 C 0.117160 -0.028992 -0.002958 -0.069349 -0.019934 -0.019051 7 O 8.701375 -0.103803 -0.061365 0.009258 -0.001779 -0.011992 8 H -0.103803 0.674307 0.005773 -0.000268 0.000413 0.000462 9 C -0.061365 0.005773 5.923840 0.428273 0.391026 0.392862 10 H 0.009258 -0.000268 0.428273 0.367949 0.003480 0.013066 11 H -0.001779 0.000413 0.391026 0.003480 0.376811 0.012497 12 H -0.011992 0.000462 0.392862 0.013066 0.012497 0.350136 13 C -0.002266 -0.022927 -0.000012 0.000005 -0.000013 0.000007 14 H 0.000655 -0.007267 0.000036 -0.000001 -0.000003 -0.000007 15 H -0.000193 -0.003889 -0.000021 0.000001 -0.000001 0.000002 16 H -0.000026 0.006868 -0.000001 0.000000 -0.000001 0.000001 17 H -0.042364 0.029867 -0.102276 -0.001307 -0.001607 -0.011147 13 14 15 16 17 1 O -0.034918 0.007684 0.006816 -0.010389 0.037879 2 C -0.022961 -0.059195 -0.016522 -0.049114 -0.002093 3 C -0.075058 0.020629 -0.044737 -0.012401 -0.062887 4 H 0.002525 0.001312 0.001242 -0.000460 -0.013947 5 H -0.008090 -0.002111 -0.011825 0.000226 0.004084 6 C 0.002935 0.003739 -0.000792 -0.000540 0.297542 7 O -0.002266 0.000655 -0.000193 -0.000026 -0.042364 8 H -0.022927 -0.007267 -0.003889 0.006868 0.029867 9 C -0.000012 0.000036 -0.000021 -0.000001 -0.102276 10 H 0.000005 -0.000001 0.000001 0.000000 -0.001307 11 H -0.000013 -0.000003 -0.000001 -0.000001 -0.001607 12 H 0.000007 -0.000007 0.000002 0.000001 -0.011147 13 C 5.992076 0.414750 0.409467 0.423167 -0.000750 14 H 0.414750 0.367126 0.009085 0.010100 -0.004182 15 H 0.409467 0.009085 0.366006 0.016034 0.000406 16 H 0.423167 0.010100 0.016034 0.354509 0.000688 17 H -0.000750 -0.004182 0.000406 0.000688 0.727313 Mulliken charges: 1 1 O -0.630530 2 C 0.693120 3 C -0.453818 4 H 0.155961 5 H 0.136468 6 C 0.678129 7 O -0.639785 8 H 0.436626 9 C -0.972086 10 H 0.248578 11 H 0.239736 12 H 0.272846 13 C -1.077935 14 H 0.237650 15 H 0.268919 16 H 0.261338 17 H 0.144783 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.193904 2 C 0.693120 3 C -0.161389 6 C 0.822912 7 O -0.639785 9 C -0.210926 13 C -0.310029 Electronic spatial extent (au): = 1233.8018 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7007 Y= -2.8308 Z= 1.7070 Tot= 4.2686 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3899 YY= -48.3333 ZZ= -44.6003 XY= -0.2954 XZ= -2.1964 YZ= 0.9832 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3846 YY= -5.5588 ZZ= -1.8258 XY= -0.2954 XZ= -2.1964 YZ= 0.9832 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.1588 YYY= -41.5711 ZZZ= 16.2033 XYY= 0.0020 XXY= -20.6847 XXZ= 14.4033 XZZ= -7.0544 YZZ= -12.5093 YYZ= 3.0421 XYZ= -3.6123 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1126.1838 YYYY= -239.8716 ZZZZ= -168.4388 XXXY= 54.9145 XXXZ= 3.5129 YYYX= 56.6022 YYYZ= -1.5515 ZZZX= 14.6694 ZZZY= -5.1525 XXYY= -253.9036 XXZZ= -234.6087 YYZZ= -68.0605 XXYZ= 3.5038 YYXZ= -5.1967 ZZXY= 17.6009 N-N= 2.941236316230D+02 E-N=-1.398756135486D+03 KE= 3.453073218150D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.729 4.998 85.971 5.433 2.640 85.002 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000009372 -0.000063940 0.000009983 2 6 0.000021359 0.000002405 0.000005903 3 6 0.000049672 -0.000020517 -0.000000720 4 1 0.000042404 -0.000047077 0.000012959 5 1 0.000070026 0.000026955 -0.000010574 6 6 -0.000050767 -0.000061958 -0.000018201 7 8 -0.000015445 -0.000071541 0.000022836 8 1 -0.000003479 -0.000055809 0.000020714 9 6 -0.000023777 0.000004353 -0.000003378 10 1 0.000001116 0.000071931 0.000084204 11 1 -0.000147809 0.000138386 0.000013430 12 1 -0.000006969 0.000030130 -0.000003496 13 6 0.000055525 0.000027340 -0.000009350 14 1 0.000054438 -0.000001032 -0.000012773 15 1 0.000067984 0.000067369 -0.000012744 16 1 -0.000003999 0.000034994 0.000009869 17 1 -0.000100908 -0.000081988 -0.000108662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147809 RMS 0.000051486 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt185 Step number 1 out of a maximum of 40 Point Number: 92 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 9.19261 # OF POINTS ALONG THE PATH = 185 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.205404 1.292893 0.163930 2 6 0 1.631594 0.068807 -0.244366 3 6 0 1.041901 -0.643377 -1.204468 4 1 0 0.181165 -0.269203 -1.741334 5 1 0 1.434074 -1.612337 -1.471662 6 6 0 -1.818729 0.538320 0.247830 7 8 0 -1.492451 1.426378 -0.506919 8 1 0 0.352258 1.510430 -0.253002 9 6 0 -3.187427 -0.040226 0.321201 10 1 0 -3.856429 0.436900 -0.388975 11 1 0 -3.121238 -1.112441 0.124807 12 1 0 -3.565265 0.069121 1.339309 13 6 0 2.836807 -0.368804 0.520342 14 1 0 2.607025 -0.408966 1.586013 15 1 0 3.175031 -1.346765 0.189253 16 1 0 3.643571 0.353321 0.387548 17 1 0 -1.067290 0.105948 0.930493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.358944 0.000000 3 C 2.376634 1.332945 0.000000 4 H 2.668190 2.111613 1.081248 0.000000 5 H 3.341828 2.090817 1.078923 1.856478 0.000000 6 C 3.117980 3.516735 3.418885 2.934014 4.261772 7 O 2.783214 3.416371 3.345654 2.683238 4.327709 8 H 0.974173 1.927447 2.453524 2.326262 3.522375 9 C 4.593355 4.853320 4.536372 3.956500 5.200400 10 H 5.163388 5.502254 5.081895 4.316204 5.775898 11 H 4.950454 4.911318 4.395306 3.885794 4.852780 12 H 5.063439 5.432804 5.310784 4.862156 5.976809 13 C 2.355789 1.492923 2.504406 3.489632 2.735346 14 H 2.623583 2.128384 3.208013 4.120142 3.489025 15 H 3.293610 2.138707 2.643380 3.721766 2.420765 16 H 2.622491 2.127984 3.208834 4.111926 3.493187 17 H 2.676115 2.943746 3.093255 2.972883 3.870358 6 7 8 9 10 6 C 0.000000 7 O 1.210269 0.000000 8 H 2.430846 1.863998 0.000000 9 C 1.487761 2.389488 3.906867 0.000000 10 H 2.137294 2.565417 4.345572 1.086077 0.000000 11 H 2.106342 3.081822 4.368909 1.092061 1.790234 12 H 2.112312 3.089865 4.467640 1.091450 1.790812 13 C 4.750910 4.797960 3.209761 6.036474 6.802604 14 H 4.719680 4.955255 3.485689 5.942339 6.811189 15 H 5.338035 5.473607 4.040693 6.496563 7.277173 16 H 5.467218 5.322617 3.547104 6.842647 7.540555 17 H 1.103465 1.997611 2.321280 2.210789 3.103196 11 12 13 14 15 11 H 0.000000 12 H 1.751646 0.000000 13 C 6.017287 6.469081 0.000000 14 H 5.953402 6.195691 1.090902 0.000000 15 H 6.300958 6.982761 1.086473 1.775679 0.000000 16 H 6.926770 7.276945 1.090856 1.758360 1.774583 17 H 2.520378 2.531475 3.954185 3.767682 4.545008 16 17 16 H 0.000000 17 H 4.748494 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1467676 1.0624661 1.0114957 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 293.9701461358 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.205404 1.292893 0.163930 2 C 2 1.9255 1.100 1.631594 0.068807 -0.244366 3 C 3 1.9255 1.100 1.041901 -0.643377 -1.204468 4 H 4 1.4430 1.100 0.181165 -0.269203 -1.741334 5 H 5 1.4430 1.100 1.434074 -1.612337 -1.471662 6 C 6 1.9255 1.100 -1.818729 0.538320 0.247830 7 O 7 1.7500 1.100 -1.492451 1.426378 -0.506919 8 H 8 1.4430 1.100 0.352258 1.510430 -0.253002 9 C 9 1.9255 1.100 -3.187427 -0.040226 0.321201 10 H 10 1.4430 1.100 -3.856429 0.436900 -0.388975 11 H 11 1.4430 1.100 -3.121238 -1.112441 0.124807 12 H 12 1.4430 1.100 -3.565265 0.069121 1.339309 13 C 13 1.9255 1.100 2.836807 -0.368804 0.520342 14 H 14 1.4430 1.100 2.607025 -0.408966 1.586013 15 H 15 1.4430 1.100 3.175031 -1.346765 0.189253 16 H 16 1.4430 1.100 3.643571 0.353321 0.387548 17 H 17 1.4430 1.100 -1.067290 0.105948 0.930493 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.70D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000097 -0.002927 0.000598 Rot= 1.000000 0.000130 0.000161 -0.000158 Ang= 0.03 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6057723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 1400. Iteration 1 A*A^-1 deviation from orthogonality is 4.43D-15 for 1418 924. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 1400. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1394 868. Error on total polarization charges = 0.01199 SCF Done: E(RM062X) = -346.967644678 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.12035786D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.65040 -19.64182 -10.64795 -10.59993 -10.54671 Alpha occ. eigenvalues -- -10.53114 -10.51274 -1.19910 -1.17336 -0.87551 Alpha occ. eigenvalues -- -0.85926 -0.78566 -0.67994 -0.67135 -0.58485 Alpha occ. eigenvalues -- -0.56100 -0.53974 -0.53282 -0.52384 -0.50905 Alpha occ. eigenvalues -- -0.47263 -0.46032 -0.44986 -0.43934 -0.43330 Alpha occ. eigenvalues -- -0.42254 -0.35489 -0.28816 Alpha virt. eigenvalues -- -0.00020 0.01315 0.02921 0.03827 0.03922 Alpha virt. eigenvalues -- 0.05368 0.05807 0.07067 0.07352 0.07975 Alpha virt. eigenvalues -- 0.08994 0.09219 0.10188 0.10996 0.11884 Alpha virt. eigenvalues -- 0.12350 0.14046 0.14180 0.15284 0.15535 Alpha virt. eigenvalues -- 0.16311 0.17257 0.17386 0.17646 0.19040 Alpha virt. eigenvalues -- 0.19471 0.21082 0.21613 0.22731 0.23202 Alpha virt. eigenvalues -- 0.23393 0.24120 0.25187 0.25616 0.25900 Alpha virt. eigenvalues -- 0.26421 0.26485 0.26950 0.27352 0.27768 Alpha virt. eigenvalues -- 0.28043 0.28924 0.29375 0.29666 0.30197 Alpha virt. eigenvalues -- 0.30840 0.31406 0.31545 0.32474 0.33013 Alpha virt. eigenvalues -- 0.33292 0.34090 0.34214 0.34688 0.34961 Alpha virt. eigenvalues -- 0.35242 0.36382 0.37717 0.37721 0.38644 Alpha virt. eigenvalues -- 0.39384 0.39568 0.40077 0.41445 0.41787 Alpha virt. eigenvalues -- 0.42006 0.42631 0.43228 0.43484 0.43821 Alpha virt. eigenvalues -- 0.44526 0.45171 0.46243 0.46708 0.47312 Alpha virt. eigenvalues -- 0.48192 0.48615 0.49020 0.50129 0.51464 Alpha virt. eigenvalues -- 0.51870 0.52623 0.53823 0.54550 0.54909 Alpha virt. eigenvalues -- 0.55686 0.56843 0.57696 0.57963 0.58453 Alpha virt. eigenvalues -- 0.60567 0.61379 0.62251 0.63365 0.63795 Alpha virt. eigenvalues -- 0.65124 0.65593 0.66192 0.66957 0.68620 Alpha virt. eigenvalues -- 0.69312 0.70019 0.70538 0.71610 0.71808 Alpha virt. eigenvalues -- 0.72984 0.73673 0.74213 0.74704 0.75124 Alpha virt. eigenvalues -- 0.75636 0.76869 0.77357 0.77738 0.78801 Alpha virt. eigenvalues -- 0.79701 0.79949 0.81170 0.82983 0.83365 Alpha virt. eigenvalues -- 0.84107 0.84964 0.85834 0.88505 0.90382 Alpha virt. eigenvalues -- 0.91765 0.94240 0.96318 0.97069 0.98338 Alpha virt. eigenvalues -- 0.99716 1.00377 1.01067 1.02481 1.04133 Alpha virt. eigenvalues -- 1.04916 1.06865 1.07234 1.08126 1.09291 Alpha virt. eigenvalues -- 1.10708 1.11549 1.13096 1.14880 1.15421 Alpha virt. eigenvalues -- 1.18603 1.19811 1.21605 1.22388 1.23600 Alpha virt. eigenvalues -- 1.24546 1.25070 1.26442 1.26629 1.27358 Alpha virt. eigenvalues -- 1.29099 1.30565 1.31370 1.33544 1.33952 Alpha virt. eigenvalues -- 1.34997 1.36730 1.38696 1.39535 1.41141 Alpha virt. eigenvalues -- 1.42351 1.44518 1.46369 1.49147 1.51952 Alpha virt. eigenvalues -- 1.54124 1.55033 1.56128 1.58089 1.58943 Alpha virt. eigenvalues -- 1.61207 1.63165 1.63483 1.64444 1.64643 Alpha virt. eigenvalues -- 1.65900 1.66355 1.68516 1.68880 1.70249 Alpha virt. eigenvalues -- 1.72709 1.76383 1.81578 1.83567 1.85601 Alpha virt. eigenvalues -- 1.85937 1.87716 1.89274 1.90638 1.93301 Alpha virt. eigenvalues -- 1.94657 2.00056 2.02259 2.06227 2.08102 Alpha virt. eigenvalues -- 2.10303 2.12270 2.14395 2.18375 2.19019 Alpha virt. eigenvalues -- 2.19951 2.22878 2.27947 2.29840 2.31174 Alpha virt. eigenvalues -- 2.35485 2.41521 2.44481 2.48169 2.52001 Alpha virt. eigenvalues -- 2.54918 2.58226 2.63649 2.67556 2.70379 Alpha virt. eigenvalues -- 2.71406 2.74007 2.75495 2.79133 2.80055 Alpha virt. eigenvalues -- 2.81577 2.82820 2.84016 2.85708 2.86959 Alpha virt. eigenvalues -- 2.87697 2.89323 2.90111 2.91539 2.93303 Alpha virt. eigenvalues -- 2.94659 2.95048 2.97159 2.98607 3.00402 Alpha virt. eigenvalues -- 3.01825 3.04560 3.04786 3.05244 3.05367 Alpha virt. eigenvalues -- 3.05586 3.08115 3.10573 3.11446 3.12137 Alpha virt. eigenvalues -- 3.13648 3.15771 3.16457 3.21864 3.22965 Alpha virt. eigenvalues -- 3.24120 3.24428 3.26132 3.26836 3.28645 Alpha virt. eigenvalues -- 3.31148 3.32208 3.32723 3.33752 3.36537 Alpha virt. eigenvalues -- 3.37441 3.39666 3.40608 3.43049 3.45255 Alpha virt. eigenvalues -- 3.46177 3.47666 3.48482 3.50400 3.51486 Alpha virt. eigenvalues -- 3.51728 3.52770 3.54026 3.54555 3.55259 Alpha virt. eigenvalues -- 3.56149 3.60053 3.61806 3.64930 3.66043 Alpha virt. eigenvalues -- 3.68213 3.69810 3.70721 3.72738 3.73511 Alpha virt. eigenvalues -- 3.73692 3.77766 3.78738 3.85633 3.87437 Alpha virt. eigenvalues -- 3.88615 3.90017 3.90491 3.92184 3.94132 Alpha virt. eigenvalues -- 3.96603 3.96764 3.98828 3.99197 4.01564 Alpha virt. eigenvalues -- 4.03126 4.04193 4.07270 4.09238 4.09637 Alpha virt. eigenvalues -- 4.10188 4.11985 4.12979 4.13391 4.14568 Alpha virt. eigenvalues -- 4.16866 4.18083 4.19357 4.20879 4.21379 Alpha virt. eigenvalues -- 4.25041 4.25429 4.27833 4.28990 4.34980 Alpha virt. eigenvalues -- 4.35743 4.37394 4.37739 4.43323 4.45561 Alpha virt. eigenvalues -- 4.47753 4.51855 4.54027 4.60147 4.61271 Alpha virt. eigenvalues -- 4.64443 4.65701 4.66452 4.67901 4.68967 Alpha virt. eigenvalues -- 4.71615 4.75666 4.77426 4.82016 4.83316 Alpha virt. eigenvalues -- 4.89826 4.92362 4.96486 4.97574 5.00800 Alpha virt. eigenvalues -- 5.04846 5.06455 5.09522 5.10028 5.12753 Alpha virt. eigenvalues -- 5.16085 5.19547 5.22570 5.23618 5.26175 Alpha virt. eigenvalues -- 5.28160 5.30715 5.31450 5.34576 5.35103 Alpha virt. eigenvalues -- 5.38467 5.40406 5.40767 5.45640 5.48808 Alpha virt. eigenvalues -- 5.50961 5.51940 5.57147 5.58398 5.60986 Alpha virt. eigenvalues -- 5.63874 5.67616 5.68888 5.69459 5.72915 Alpha virt. eigenvalues -- 5.86173 5.93224 6.13082 6.20476 6.26460 Alpha virt. eigenvalues -- 6.40304 6.45171 6.54468 6.67676 6.73895 Alpha virt. eigenvalues -- 6.81651 6.83742 6.85383 6.87349 6.94050 Alpha virt. eigenvalues -- 7.12089 7.22496 7.25713 7.51635 7.65591 Alpha virt. eigenvalues -- 23.19130 23.61886 23.71987 23.79920 23.90323 Alpha virt. eigenvalues -- 44.39008 44.58599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.708078 -0.061807 -0.050148 -0.001746 -0.004134 -0.033965 2 C -0.061807 5.814335 -0.154997 -0.164549 -0.045384 0.047058 3 C -0.050148 -0.154997 5.882031 0.510636 0.459656 0.028712 4 H -0.001746 -0.164549 0.510636 0.558359 -0.051821 0.006006 5 H -0.004134 -0.045384 0.459656 -0.051821 0.526419 -0.007382 6 C -0.033965 0.047058 0.028712 0.006006 -0.007382 4.994587 7 O 0.000712 -0.025377 0.044049 0.015521 -0.000062 0.118860 8 H 0.069380 0.037022 -0.084821 -0.015065 0.004817 -0.029889 9 C -0.002553 0.008659 -0.006220 -0.001632 -0.000951 0.000082 10 H 0.000116 0.000359 -0.000203 0.000078 -0.000023 -0.070807 11 H 0.000044 0.000130 -0.000298 -0.000600 0.000050 -0.019616 12 H 0.000184 -0.000554 0.000665 0.000004 0.000022 -0.018942 13 C -0.034971 -0.023631 -0.075524 0.002477 -0.008165 0.003102 14 H 0.007570 -0.058870 0.020303 0.001323 -0.002074 0.003730 15 H 0.006842 -0.016680 -0.044536 0.001266 -0.011848 -0.000759 16 H -0.010338 -0.049128 -0.012287 -0.000471 0.000214 -0.000542 17 H 0.037413 -0.001016 -0.063348 -0.014426 0.004053 0.297197 7 8 9 10 11 12 1 O 0.000712 0.069380 -0.002553 0.000116 0.000044 0.000184 2 C -0.025377 0.037022 0.008659 0.000359 0.000130 -0.000554 3 C 0.044049 -0.084821 -0.006220 -0.000203 -0.000298 0.000665 4 H 0.015521 -0.015065 -0.001632 0.000078 -0.000600 0.000004 5 H -0.000062 0.004817 -0.000951 -0.000023 0.000050 0.000022 6 C 0.118860 -0.029889 0.000082 -0.070807 -0.019616 -0.018942 7 O 8.702121 -0.104861 -0.062396 0.010109 -0.002024 -0.011989 8 H -0.104861 0.675983 0.005551 -0.000327 0.000440 0.000482 9 C -0.062396 0.005551 5.920237 0.429184 0.391230 0.393442 10 H 0.010109 -0.000327 0.429184 0.369258 0.003178 0.012621 11 H -0.002024 0.000440 0.391230 0.003178 0.375968 0.012639 12 H -0.011989 0.000482 0.393442 0.012621 0.012639 0.350063 13 C -0.002438 -0.022997 0.000016 0.000005 -0.000012 0.000005 14 H 0.000648 -0.007203 0.000040 -0.000000 -0.000004 -0.000007 15 H -0.000184 -0.003939 -0.000021 0.000001 -0.000000 0.000002 16 H -0.000025 0.006892 -0.000001 0.000000 -0.000000 0.000000 17 H -0.042677 0.030694 -0.101442 -0.001222 -0.001783 -0.011392 13 14 15 16 17 1 O -0.034971 0.007570 0.006842 -0.010338 0.037413 2 C -0.023631 -0.058870 -0.016680 -0.049128 -0.001016 3 C -0.075524 0.020303 -0.044536 -0.012287 -0.063348 4 H 0.002477 0.001323 0.001266 -0.000471 -0.014426 5 H -0.008165 -0.002074 -0.011848 0.000214 0.004053 6 C 0.003102 0.003730 -0.000759 -0.000542 0.297197 7 O -0.002438 0.000648 -0.000184 -0.000025 -0.042677 8 H -0.022997 -0.007203 -0.003939 0.006892 0.030694 9 C 0.000016 0.000040 -0.000021 -0.000001 -0.101442 10 H 0.000005 -0.000000 0.000001 0.000000 -0.001222 11 H -0.000012 -0.000004 -0.000000 -0.000000 -0.001783 12 H 0.000005 -0.000007 0.000002 0.000000 -0.011392 13 C 5.994441 0.414765 0.409544 0.423003 -0.000837 14 H 0.414765 0.366812 0.009166 0.010208 -0.004139 15 H 0.409544 0.009166 0.365846 0.016000 0.000378 16 H 0.423003 0.010208 0.016000 0.354391 0.000684 17 H -0.000837 -0.004139 0.000378 0.000684 0.730761 Mulliken charges: 1 1 O -0.630677 2 C 0.694430 3 C -0.453669 4 H 0.154641 5 H 0.136613 6 C 0.682568 7 O -0.639988 8 H 0.437840 9 C -0.973224 10 H 0.247674 11 H 0.240660 12 H 0.272756 13 C -1.078782 14 H 0.237734 15 H 0.268922 16 H 0.261399 17 H 0.141104 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.192837 2 C 0.694430 3 C -0.162415 6 C 0.823672 7 O -0.639988 9 C -0.212135 13 C -0.310727 Electronic spatial extent (au): = 1237.4030 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7194 Y= -2.8252 Z= 1.7001 Tot= 4.2740 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2729 YY= -48.3273 ZZ= -44.6147 XY= -0.2933 XZ= -2.2022 YZ= 0.9788 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4654 YY= -5.5890 ZZ= -1.8764 XY= -0.2933 XZ= -2.2022 YZ= 0.9788 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.4195 YYY= -41.2948 ZZZ= 16.1815 XYY= -0.0382 XXY= -20.5669 XXZ= 14.4062 XZZ= -7.0641 YZZ= -12.4837 YYZ= 3.0215 XYZ= -3.5855 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1131.4673 YYYY= -238.5072 ZZZZ= -168.4044 XXXY= 55.1466 XXXZ= 3.6972 YYYX= 56.9930 YYYZ= -1.7998 ZZZX= 14.8486 ZZZY= -5.3637 XXYY= -254.3985 XXZZ= -235.7320 YYZZ= -67.8028 XXYZ= 3.4678 YYXZ= -5.0918 ZZXY= 17.6565 N-N= 2.939701461358D+02 E-N=-1.398450552644D+03 KE= 3.453072252523D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.740 4.968 85.948 5.361 2.679 84.992 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000007590 -0.000061965 0.000010999 2 6 0.000022348 0.000002506 0.000007690 3 6 0.000044979 -0.000021555 -0.000001210 4 1 0.000040573 -0.000046773 0.000016240 5 1 0.000064237 0.000026737 -0.000008617 6 6 -0.000045582 -0.000053726 -0.000021003 7 8 -0.000015172 -0.000071427 0.000028738 8 1 -0.000003753 -0.000052970 0.000021965 9 6 -0.000024745 0.000002483 -0.000011269 10 1 0.000007452 0.000066299 0.000082812 11 1 -0.000140486 0.000135709 0.000008979 12 1 -0.000009317 0.000024903 -0.000003119 13 6 0.000053191 0.000027335 -0.000010727 14 1 0.000054541 -0.000000252 -0.000012623 15 1 0.000064412 0.000065878 -0.000013162 16 1 -0.000005075 0.000032200 0.000007981 17 1 -0.000100014 -0.000075383 -0.000103674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140486 RMS 0.000049508 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt186 Step number 1 out of a maximum of 40 Point Number: 93 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 9.29249 # OF POINTS ALONG THE PATH = 186 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.202883 1.287646 0.168222 2 6 0 1.636048 0.067098 -0.243150 3 6 0 1.049660 -0.646400 -1.204292 4 1 0 0.186054 -0.276100 -1.739278 5 1 0 1.447334 -1.612355 -1.474214 6 6 0 -1.823948 0.531394 0.244454 7 8 0 -1.493104 1.420047 -0.507622 8 1 0 0.349198 1.502032 -0.249401 9 6 0 -3.198013 -0.033592 0.322829 10 1 0 -3.865912 0.453311 -0.381737 11 1 0 -3.144166 -1.105656 0.122036 12 1 0 -3.569129 0.075811 1.343416 13 6 0 2.844635 -0.364930 0.519421 14 1 0 2.616031 -0.409197 1.585181 15 1 0 3.188694 -1.339930 0.185623 16 1 0 3.646739 0.362580 0.387771 17 1 0 -1.073003 0.088241 0.920739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.358896 0.000000 3 C 2.376511 1.332938 0.000000 4 H 2.667920 2.111556 1.081271 0.000000 5 H 3.341759 2.090859 1.078921 1.856519 0.000000 6 C 3.120807 3.524898 3.426906 2.937235 4.272092 7 O 2.782560 3.419358 3.349806 2.685789 4.333121 8 H 0.974241 1.927448 2.453207 2.325533 3.522140 9 C 4.597549 4.868123 4.555256 3.970266 5.225046 10 H 5.166357 5.517239 5.103803 4.335134 5.804400 11 H 4.962546 4.935500 4.422470 3.904231 4.887395 12 H 5.061791 5.441612 5.324060 4.871165 5.996153 13 C 2.355780 1.492931 2.504465 3.489651 2.735525 14 H 2.623746 2.128384 3.207950 4.120016 3.489031 15 H 3.293616 2.138757 2.643542 3.721938 2.421075 16 H 2.622286 2.127968 3.208975 4.112005 3.493527 17 H 2.680394 2.948567 3.092111 2.965411 3.870391 6 7 8 9 10 6 C 0.000000 7 O 1.210280 0.000000 8 H 2.430760 1.862117 0.000000 9 C 1.487752 2.389442 3.907467 0.000000 10 H 2.137247 2.565276 4.345628 1.086083 0.000000 11 H 2.106631 3.082475 4.375111 1.092034 1.790274 12 H 2.112092 3.089206 4.463683 1.091464 1.790737 13 C 4.761793 4.801764 3.209959 6.054918 6.820047 14 H 4.732408 4.960942 3.486692 5.961353 6.828490 15 H 5.350878 5.478804 4.040882 6.520381 7.301032 16 H 5.475167 5.323340 3.546563 6.856515 7.552502 17 H 1.103479 1.997600 2.321786 2.210884 3.103233 11 12 13 14 15 11 H 0.000000 12 H 1.751635 0.000000 13 C 6.047506 6.481481 0.000000 14 H 5.983789 6.208856 1.090900 0.000000 15 H 6.337511 7.000927 1.086473 1.775660 0.000000 16 H 6.952893 7.284521 1.090859 1.758349 1.774602 17 H 2.520522 2.531690 3.964128 3.781257 4.554353 16 17 16 H 0.000000 17 H 4.757655 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1744144 1.0574217 1.0076419 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 293.8152000049 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.202883 1.287646 0.168222 2 C 2 1.9255 1.100 1.636048 0.067098 -0.243150 3 C 3 1.9255 1.100 1.049660 -0.646400 -1.204292 4 H 4 1.4430 1.100 0.186054 -0.276100 -1.739278 5 H 5 1.4430 1.100 1.447334 -1.612355 -1.474214 6 C 6 1.9255 1.100 -1.823948 0.531394 0.244454 7 O 7 1.7500 1.100 -1.493104 1.420047 -0.507622 8 H 8 1.4430 1.100 0.349198 1.502032 -0.249401 9 C 9 1.9255 1.100 -3.198013 -0.033592 0.322829 10 H 10 1.4430 1.100 -3.865912 0.453311 -0.381737 11 H 11 1.4430 1.100 -3.144166 -1.105656 0.122036 12 H 12 1.4430 1.100 -3.569129 0.075811 1.343416 13 C 13 1.9255 1.100 2.844635 -0.364930 0.519421 14 H 14 1.4430 1.100 2.616031 -0.409197 1.585181 15 H 15 1.4430 1.100 3.188694 -1.339930 0.185623 16 H 16 1.4430 1.100 3.646739 0.362580 0.387771 17 H 17 1.4430 1.100 -1.073003 0.088241 0.920739 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.70D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000084 -0.002915 0.000703 Rot= 1.000000 0.000067 0.000173 -0.000148 Ang= 0.03 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6100428. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1404. Iteration 1 A*A^-1 deviation from orthogonality is 1.37D-15 for 1386 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1404. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1394 889. Error on total polarization charges = 0.01200 SCF Done: E(RM062X) = -346.967673665 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11771362D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.65052 -19.64172 -10.64804 -10.59987 -10.54676 Alpha occ. eigenvalues -- -10.53111 -10.51268 -1.19920 -1.17329 -0.87545 Alpha occ. eigenvalues -- -0.85931 -0.78562 -0.68001 -0.67131 -0.58490 Alpha occ. eigenvalues -- -0.56097 -0.53964 -0.53289 -0.52392 -0.50902 Alpha occ. eigenvalues -- -0.47267 -0.46027 -0.44989 -0.43920 -0.43333 Alpha occ. eigenvalues -- -0.42259 -0.35498 -0.28809 Alpha virt. eigenvalues -- -0.00025 0.01315 0.02920 0.03829 0.03928 Alpha virt. eigenvalues -- 0.05354 0.05810 0.07087 0.07347 0.07968 Alpha virt. eigenvalues -- 0.08991 0.09240 0.10191 0.10979 0.11865 Alpha virt. eigenvalues -- 0.12344 0.14036 0.14197 0.15279 0.15526 Alpha virt. eigenvalues -- 0.16321 0.17255 0.17419 0.17652 0.19070 Alpha virt. eigenvalues -- 0.19432 0.21067 0.21645 0.22725 0.23185 Alpha virt. eigenvalues -- 0.23404 0.24121 0.25190 0.25621 0.25890 Alpha virt. eigenvalues -- 0.26435 0.26460 0.26946 0.27343 0.27760 Alpha virt. eigenvalues -- 0.28054 0.28924 0.29359 0.29649 0.30174 Alpha virt. eigenvalues -- 0.30839 0.31413 0.31561 0.32465 0.32966 Alpha virt. eigenvalues -- 0.33290 0.34074 0.34216 0.34684 0.34924 Alpha virt. eigenvalues -- 0.35240 0.36386 0.37667 0.37723 0.38655 Alpha virt. eigenvalues -- 0.39393 0.39557 0.40042 0.41432 0.41763 Alpha virt. eigenvalues -- 0.42012 0.42616 0.43215 0.43452 0.43790 Alpha virt. eigenvalues -- 0.44555 0.45188 0.46251 0.46643 0.47333 Alpha virt. eigenvalues -- 0.48218 0.48619 0.49030 0.50159 0.51469 Alpha virt. eigenvalues -- 0.51836 0.52648 0.53793 0.54545 0.54911 Alpha virt. eigenvalues -- 0.55712 0.56859 0.57693 0.57922 0.58356 Alpha virt. eigenvalues -- 0.60549 0.61391 0.62293 0.63387 0.63782 Alpha virt. eigenvalues -- 0.65088 0.65551 0.66176 0.66952 0.68588 Alpha virt. eigenvalues -- 0.69338 0.70001 0.70543 0.71664 0.71877 Alpha virt. eigenvalues -- 0.72908 0.73681 0.74166 0.74742 0.75119 Alpha virt. eigenvalues -- 0.75578 0.76884 0.77406 0.77645 0.78810 Alpha virt. eigenvalues -- 0.79722 0.79913 0.81201 0.82998 0.83376 Alpha virt. eigenvalues -- 0.84016 0.84979 0.85879 0.88532 0.90457 Alpha virt. eigenvalues -- 0.91764 0.94230 0.96240 0.97057 0.98372 Alpha virt. eigenvalues -- 0.99750 1.00400 1.01038 1.02401 1.04067 Alpha virt. eigenvalues -- 1.04922 1.06835 1.07200 1.08126 1.09294 Alpha virt. eigenvalues -- 1.10670 1.11576 1.13058 1.14868 1.15386 Alpha virt. eigenvalues -- 1.18607 1.19722 1.21589 1.22391 1.23565 Alpha virt. eigenvalues -- 1.24565 1.25077 1.26398 1.26672 1.27348 Alpha virt. eigenvalues -- 1.29087 1.30484 1.31338 1.33524 1.33879 Alpha virt. eigenvalues -- 1.34972 1.36756 1.38697 1.39609 1.41041 Alpha virt. eigenvalues -- 1.42167 1.44422 1.46362 1.49175 1.51925 Alpha virt. eigenvalues -- 1.54167 1.54966 1.56152 1.58163 1.58999 Alpha virt. eigenvalues -- 1.61251 1.63160 1.63454 1.64425 1.64653 Alpha virt. eigenvalues -- 1.65882 1.66309 1.68481 1.68851 1.70331 Alpha virt. eigenvalues -- 1.72690 1.76406 1.81591 1.83584 1.85593 Alpha virt. eigenvalues -- 1.85775 1.87736 1.89198 1.90640 1.93300 Alpha virt. eigenvalues -- 1.94554 2.00071 2.02259 2.06254 2.08123 Alpha virt. eigenvalues -- 2.10211 2.12234 2.14318 2.18339 2.19067 Alpha virt. eigenvalues -- 2.19949 2.22821 2.27889 2.29919 2.31162 Alpha virt. eigenvalues -- 2.35508 2.41524 2.44506 2.48184 2.52059 Alpha virt. eigenvalues -- 2.54932 2.58221 2.63639 2.67608 2.70372 Alpha virt. eigenvalues -- 2.71358 2.74015 2.75471 2.79160 2.80039 Alpha virt. eigenvalues -- 2.81605 2.82837 2.83984 2.85688 2.87005 Alpha virt. eigenvalues -- 2.87680 2.89323 2.90138 2.91571 2.93269 Alpha virt. eigenvalues -- 2.94589 2.94966 2.97106 2.98607 3.00404 Alpha virt. eigenvalues -- 3.01848 3.04564 3.04760 3.05182 3.05353 Alpha virt. eigenvalues -- 3.05572 3.08149 3.10591 3.11441 3.11914 Alpha virt. eigenvalues -- 3.13673 3.15685 3.16440 3.21755 3.22937 Alpha virt. eigenvalues -- 3.24083 3.24356 3.26129 3.26869 3.28668 Alpha virt. eigenvalues -- 3.31158 3.32113 3.32705 3.33689 3.36524 Alpha virt. eigenvalues -- 3.37425 3.39579 3.40577 3.42977 3.45163 Alpha virt. eigenvalues -- 3.46139 3.47665 3.48454 3.50361 3.51481 Alpha virt. eigenvalues -- 3.51702 3.52777 3.54003 3.54568 3.55198 Alpha virt. eigenvalues -- 3.56098 3.60013 3.61811 3.64950 3.66029 Alpha virt. eigenvalues -- 3.68214 3.69808 3.70773 3.72739 3.73479 Alpha virt. eigenvalues -- 3.73763 3.77839 3.78727 3.85630 3.87391 Alpha virt. eigenvalues -- 3.88628 3.90014 3.90449 3.92164 3.94033 Alpha virt. eigenvalues -- 3.96620 3.96705 3.98821 3.99185 4.01571 Alpha virt. eigenvalues -- 4.03017 4.04066 4.07267 4.09228 4.09632 Alpha virt. eigenvalues -- 4.10165 4.11980 4.12962 4.13364 4.14512 Alpha virt. eigenvalues -- 4.16872 4.18037 4.19355 4.20897 4.21394 Alpha virt. eigenvalues -- 4.24955 4.25393 4.27902 4.28940 4.35020 Alpha virt. eigenvalues -- 4.35694 4.37357 4.37714 4.43307 4.45632 Alpha virt. eigenvalues -- 4.47770 4.51852 4.54028 4.60181 4.61282 Alpha virt. eigenvalues -- 4.64403 4.65722 4.66437 4.67876 4.68891 Alpha virt. eigenvalues -- 4.71617 4.75668 4.77473 4.82022 4.83282 Alpha virt. eigenvalues -- 4.89845 4.92372 4.96470 4.97549 5.00817 Alpha virt. eigenvalues -- 5.04878 5.06409 5.09504 5.10019 5.12748 Alpha virt. eigenvalues -- 5.16070 5.19528 5.22576 5.23616 5.26277 Alpha virt. eigenvalues -- 5.28177 5.30712 5.31439 5.34575 5.35032 Alpha virt. eigenvalues -- 5.38436 5.40422 5.40729 5.45704 5.48886 Alpha virt. eigenvalues -- 5.50979 5.51968 5.57119 5.58409 5.60942 Alpha virt. eigenvalues -- 5.63866 5.67623 5.68889 5.69430 5.72927 Alpha virt. eigenvalues -- 5.86197 5.93256 6.13044 6.20464 6.26489 Alpha virt. eigenvalues -- 6.40315 6.45229 6.54382 6.67664 6.73903 Alpha virt. eigenvalues -- 6.81707 6.83733 6.85281 6.87351 6.94037 Alpha virt. eigenvalues -- 7.12132 7.22483 7.25761 7.51735 7.65639 Alpha virt. eigenvalues -- 23.19100 23.61824 23.71955 23.79895 23.90312 Alpha virt. eigenvalues -- 44.38931 44.58601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.707987 -0.059667 -0.050957 -0.001567 -0.004045 -0.033629 2 C -0.059667 5.804322 -0.145237 -0.165103 -0.045621 0.045986 3 C -0.050957 -0.145237 5.870672 0.511114 0.460231 0.029331 4 H -0.001567 -0.165103 0.511114 0.560110 -0.052150 0.006189 5 H -0.004045 -0.045621 0.460231 -0.052150 0.526291 -0.007393 6 C -0.033629 0.045986 0.029331 0.006189 -0.007393 4.987523 7 O 0.000603 -0.025701 0.043863 0.015834 -0.000027 0.120623 8 H 0.068329 0.036003 -0.083789 -0.015436 0.004801 -0.030677 9 C -0.002493 0.008294 -0.005662 -0.001549 -0.000928 0.003155 10 H 0.000118 0.000374 -0.000198 0.000066 -0.000023 -0.072231 11 H 0.000049 0.000106 -0.000338 -0.000594 0.000054 -0.019301 12 H 0.000174 -0.000536 0.000656 0.000006 0.000021 -0.018873 13 C -0.034988 -0.024509 -0.075898 0.002425 -0.008222 0.003242 14 H 0.007442 -0.058537 0.019954 0.001327 -0.002037 0.003709 15 H 0.006879 -0.016872 -0.044309 0.001292 -0.011879 -0.000723 16 H -0.010292 -0.049124 -0.012173 -0.000480 0.000202 -0.000542 17 H 0.036891 0.000052 -0.063688 -0.014850 0.004011 0.296953 7 8 9 10 11 12 1 O 0.000603 0.068329 -0.002493 0.000118 0.000049 0.000174 2 C -0.025701 0.036003 0.008294 0.000374 0.000106 -0.000536 3 C 0.043863 -0.083789 -0.005662 -0.000198 -0.000338 0.000656 4 H 0.015834 -0.015436 -0.001549 0.000066 -0.000594 0.000006 5 H -0.000027 0.004801 -0.000928 -0.000023 0.000054 0.000021 6 C 0.120623 -0.030677 0.003155 -0.072231 -0.019301 -0.018873 7 O 8.702804 -0.105929 -0.063467 0.010949 -0.002260 -0.011970 8 H -0.105929 0.677568 0.005345 -0.000387 0.000467 0.000500 9 C -0.063467 0.005345 5.916454 0.429987 0.391438 0.394025 10 H 0.010949 -0.000387 0.429987 0.370611 0.002866 0.012207 11 H -0.002260 0.000467 0.391438 0.002866 0.375186 0.012772 12 H -0.011970 0.000500 0.394025 0.012207 0.012772 0.349955 13 C -0.002601 -0.023089 0.000042 0.000005 -0.000010 0.000003 14 H 0.000641 -0.007123 0.000043 -0.000000 -0.000005 -0.000006 15 H -0.000175 -0.003995 -0.000020 0.000001 0.000000 0.000001 16 H -0.000025 0.006916 -0.000001 0.000000 -0.000000 0.000000 17 H -0.043009 0.031405 -0.100523 -0.001106 -0.001977 -0.011609 13 14 15 16 17 1 O -0.034988 0.007442 0.006879 -0.010292 0.036891 2 C -0.024509 -0.058537 -0.016872 -0.049124 0.000052 3 C -0.075898 0.019954 -0.044309 -0.012173 -0.063688 4 H 0.002425 0.001327 0.001292 -0.000480 -0.014850 5 H -0.008222 -0.002037 -0.011879 0.000202 0.004011 6 C 0.003242 0.003709 -0.000723 -0.000542 0.296953 7 O -0.002601 0.000641 -0.000175 -0.000025 -0.043009 8 H -0.023089 -0.007123 -0.003995 0.006916 0.031405 9 C 0.000042 0.000043 -0.000020 -0.000001 -0.100523 10 H 0.000005 -0.000000 0.000001 0.000000 -0.001106 11 H -0.000010 -0.000005 0.000000 -0.000000 -0.001977 12 H 0.000003 -0.000006 0.000001 0.000000 -0.011609 13 C 5.996873 0.414784 0.409648 0.422831 -0.000914 14 H 0.414784 0.366476 0.009256 0.010326 -0.004084 15 H 0.409648 0.009256 0.365667 0.015961 0.000348 16 H 0.422831 0.010326 0.015961 0.354253 0.000680 17 H -0.000914 -0.004084 0.000348 0.000680 0.733900 Mulliken charges: 1 1 O -0.630833 2 C 0.695769 3 C -0.453574 4 H 0.153366 5 H 0.136714 6 C 0.686657 7 O -0.640152 8 H 0.439091 9 C -0.974139 10 H 0.246761 11 H 0.241545 12 H 0.272674 13 C -1.079622 14 H 0.237835 15 H 0.268920 16 H 0.261468 17 H 0.137522 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.191742 2 C 0.695769 3 C -0.163494 6 C 0.824178 7 O -0.640152 9 C -0.213159 13 C -0.311400 Electronic spatial extent (au): = 1241.0419 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7382 Y= -2.8197 Z= 1.6921 Tot= 4.2792 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.1532 YY= -48.3222 ZZ= -44.6289 XY= -0.2902 XZ= -2.2072 YZ= 0.9742 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5483 YY= -5.6208 ZZ= -1.9275 XY= -0.2902 XZ= -2.2072 YZ= 0.9742 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.6816 YYY= -41.0210 ZZZ= 16.1479 XYY= -0.0764 XXY= -20.4502 XXZ= 14.3989 XZZ= -7.0741 YZZ= -12.4588 YYZ= 2.9961 XYZ= -3.5582 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1136.7884 YYYY= -237.1864 ZZZZ= -168.3117 XXXY= 55.3862 XXXZ= 3.8532 YYYX= 57.3978 YYYZ= -2.0645 ZZZX= 15.0050 ZZZY= -5.5946 XXYY= -254.9128 XXZZ= -236.8496 YYZZ= -67.5399 XXYZ= 3.4209 YYXZ= -4.9919 ZZXY= 17.7150 N-N= 2.938152000049D+02 E-N=-1.398142024562D+03 KE= 3.453071075715D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.756 4.940 85.927 5.290 2.719 84.975 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000005702 -0.000059413 0.000012285 2 6 0.000023073 0.000002409 0.000009690 3 6 0.000039939 -0.000022078 -0.000001939 4 1 0.000039453 -0.000046500 0.000019658 5 1 0.000058535 0.000025920 -0.000006991 6 6 -0.000043143 -0.000046946 -0.000023429 7 8 -0.000015038 -0.000070759 0.000033315 8 1 -0.000003973 -0.000050226 0.000023281 9 6 -0.000025638 0.000000259 -0.000017832 10 1 0.000013243 0.000060267 0.000081163 11 1 -0.000130790 0.000134637 0.000005849 12 1 -0.000010984 0.000020062 -0.000004230 13 6 0.000049986 0.000028136 -0.000012387 14 1 0.000054209 0.000000539 -0.000012093 15 1 0.000060805 0.000063460 -0.000013910 16 1 -0.000005693 0.000029596 0.000006074 17 1 -0.000098282 -0.000069363 -0.000098503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134637 RMS 0.000047582 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt187 Step number 1 out of a maximum of 40 Point Number: 94 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 9.39236 # OF POINTS ALONG THE PATH = 187 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.200414 1.282263 0.172823 2 6 0 1.640501 0.065336 -0.241758 3 6 0 1.057232 -0.649486 -1.203807 4 1 0 0.190626 -0.283146 -1.736713 5 1 0 1.460397 -1.612360 -1.476568 6 6 0 -1.829339 0.524595 0.241187 7 8 0 -1.493760 1.413968 -0.507950 8 1 0 0.346157 1.493548 -0.245365 9 6 0 -3.208566 -0.026981 0.324110 10 1 0 -3.875100 0.469841 -0.374802 11 1 0 -3.166870 -1.098657 0.118569 12 1 0 -3.573226 0.081932 1.347088 13 6 0 2.852661 -0.361010 0.518357 14 1 0 2.625568 -0.409397 1.584258 15 1 0 3.202505 -1.332981 0.181750 16 1 0 3.649987 0.371905 0.387643 17 1 0 -1.079188 0.070630 0.911177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.358847 0.000000 3 C 2.376397 1.332933 0.000000 4 H 2.667677 2.111508 1.081295 0.000000 5 H 3.341695 2.090899 1.078920 1.856557 0.000000 6 C 3.123802 3.533262 3.434933 2.940203 4.282479 7 O 2.781973 3.422463 3.354045 2.688347 4.338655 8 H 0.974309 1.927467 2.452924 2.324855 3.521940 9 C 4.601752 4.882845 4.573738 3.983356 5.249294 10 H 5.169213 5.532013 5.125235 4.353380 5.832408 11 H 4.974424 4.959388 4.448986 3.921723 4.921378 12 H 5.060369 5.450473 5.336964 4.879518 6.015067 13 C 2.355772 1.492943 2.504523 3.489675 2.735690 14 H 2.623914 2.128394 3.207901 4.119918 3.489040 15 H 3.293622 2.138809 2.643696 3.722105 2.421366 16 H 2.622081 2.127949 3.209102 4.112075 3.493837 17 H 2.685108 2.953979 3.091281 2.957855 3.870824 6 7 8 9 10 6 C 0.000000 7 O 1.210291 0.000000 8 H 2.430717 1.860263 0.000000 9 C 1.487744 2.389398 3.907988 0.000000 10 H 2.137189 2.565129 4.345543 1.086083 0.000000 11 H 2.106887 3.083036 4.381021 1.092005 1.790304 12 H 2.111898 3.088636 4.459836 1.091478 1.790672 13 C 4.773075 4.805750 3.210174 6.073532 6.837457 14 H 4.745775 4.966976 3.487755 5.980914 6.846142 15 H 5.364100 5.484188 4.041091 6.544290 7.324780 16 H 5.483410 5.324107 3.545994 6.870437 7.564248 17 H 1.103494 1.997586 2.322476 2.210979 3.103262 11 12 13 14 15 11 H 0.000000 12 H 1.751621 0.000000 13 C 6.077723 6.494230 0.000000 14 H 6.014621 6.222757 1.090898 0.000000 15 H 6.373997 7.019297 1.086472 1.775639 0.000000 16 H 6.978861 7.292423 1.090862 1.758339 1.774618 17 H 2.520690 2.531872 3.974929 3.795877 4.564546 16 17 16 H 0.000000 17 H 4.767594 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2028156 1.0524196 1.0037225 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 293.6586847111 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.200414 1.282263 0.172823 2 C 2 1.9255 1.100 1.640501 0.065336 -0.241758 3 C 3 1.9255 1.100 1.057232 -0.649486 -1.203807 4 H 4 1.4430 1.100 0.190626 -0.283146 -1.736713 5 H 5 1.4430 1.100 1.460397 -1.612360 -1.476568 6 C 6 1.9255 1.100 -1.829339 0.524595 0.241187 7 O 7 1.7500 1.100 -1.493760 1.413968 -0.507950 8 H 8 1.4430 1.100 0.346157 1.493548 -0.245365 9 C 9 1.9255 1.100 -3.208566 -0.026981 0.324110 10 H 10 1.4430 1.100 -3.875100 0.469841 -0.374802 11 H 11 1.4430 1.100 -3.166870 -1.098657 0.118569 12 H 12 1.4430 1.100 -3.573226 0.081932 1.347088 13 C 13 1.9255 1.100 2.852661 -0.361010 0.518357 14 H 14 1.4430 1.100 2.625568 -0.409397 1.584258 15 H 15 1.4430 1.100 3.202505 -1.332981 0.181750 16 H 16 1.4430 1.100 3.649987 0.371905 0.387643 17 H 17 1.4430 1.100 -1.079188 0.070630 0.911177 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.71D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000060 -0.002900 0.000809 Rot= 1.000000 0.000004 0.000188 -0.000140 Ang= 0.03 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6100428. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1422. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 996 413. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1422. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 783 471. Error on total polarization charges = 0.01201 SCF Done: E(RM062X) = -346.967701052 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.11350528D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 8.63D-02 6.49D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 4.70D-03 9.58D-03. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 1.53D-04 2.55D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 1.68D-06 2.30D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 1.18D-08 1.20D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 6.05D-11 8.15D-07. 40 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 2.58D-13 4.51D-08. 3 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 1.00D-15 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 331 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.65064 -19.64162 -10.64813 -10.59982 -10.54680 Alpha occ. eigenvalues -- -10.53108 -10.51263 -1.19929 -1.17322 -0.87539 Alpha occ. eigenvalues -- -0.85937 -0.78558 -0.68008 -0.67129 -0.58496 Alpha occ. eigenvalues -- -0.56094 -0.53954 -0.53295 -0.52400 -0.50899 Alpha occ. eigenvalues -- -0.47271 -0.46023 -0.44992 -0.43907 -0.43337 Alpha occ. eigenvalues -- -0.42263 -0.35506 -0.28801 Alpha virt. eigenvalues -- -0.00030 0.01314 0.02918 0.03832 0.03934 Alpha virt. eigenvalues -- 0.05340 0.05814 0.07107 0.07342 0.07961 Alpha virt. eigenvalues -- 0.08987 0.09261 0.10193 0.10962 0.11842 Alpha virt. eigenvalues -- 0.12341 0.14027 0.14213 0.15272 0.15520 Alpha virt. eigenvalues -- 0.16331 0.17255 0.17444 0.17668 0.19094 Alpha virt. eigenvalues -- 0.19398 0.21049 0.21679 0.22717 0.23167 Alpha virt. eigenvalues -- 0.23415 0.24124 0.25190 0.25625 0.25881 Alpha virt. eigenvalues -- 0.26410 0.26474 0.26939 0.27337 0.27753 Alpha virt. eigenvalues -- 0.28066 0.28925 0.29344 0.29635 0.30151 Alpha virt. eigenvalues -- 0.30838 0.31419 0.31579 0.32454 0.32919 Alpha virt. eigenvalues -- 0.33288 0.34057 0.34218 0.34680 0.34886 Alpha virt. eigenvalues -- 0.35240 0.36394 0.37616 0.37727 0.38664 Alpha virt. eigenvalues -- 0.39398 0.39545 0.40012 0.41414 0.41736 Alpha virt. eigenvalues -- 0.42023 0.42598 0.43191 0.43422 0.43770 Alpha virt. eigenvalues -- 0.44582 0.45211 0.46257 0.46572 0.47363 Alpha virt. eigenvalues -- 0.48244 0.48625 0.49041 0.50193 0.51474 Alpha virt. eigenvalues -- 0.51803 0.52667 0.53764 0.54539 0.54907 Alpha virt. eigenvalues -- 0.55739 0.56870 0.57693 0.57876 0.58268 Alpha virt. eigenvalues -- 0.60527 0.61404 0.62326 0.63398 0.63787 Alpha virt. eigenvalues -- 0.65050 0.65512 0.66161 0.66948 0.68553 Alpha virt. eigenvalues -- 0.69357 0.69988 0.70551 0.71696 0.71961 Alpha virt. eigenvalues -- 0.72830 0.73693 0.74121 0.74777 0.75110 Alpha virt. eigenvalues -- 0.75524 0.76891 0.77445 0.77563 0.78819 Alpha virt. eigenvalues -- 0.79726 0.79886 0.81238 0.83010 0.83393 Alpha virt. eigenvalues -- 0.83935 0.84998 0.85923 0.88565 0.90515 Alpha virt. eigenvalues -- 0.91766 0.94219 0.96176 0.97042 0.98403 Alpha virt. eigenvalues -- 0.99774 1.00427 1.01006 1.02311 1.04002 Alpha virt. eigenvalues -- 1.04926 1.06810 1.07170 1.08120 1.09297 Alpha virt. eigenvalues -- 1.10631 1.11607 1.13022 1.14848 1.15348 Alpha virt. eigenvalues -- 1.18614 1.19632 1.21569 1.22392 1.23527 Alpha virt. eigenvalues -- 1.24590 1.25082 1.26354 1.26716 1.27340 Alpha virt. eigenvalues -- 1.29071 1.30408 1.31313 1.33502 1.33799 Alpha virt. eigenvalues -- 1.34941 1.36786 1.38697 1.39675 1.40919 Alpha virt. eigenvalues -- 1.42006 1.44325 1.46355 1.49200 1.51895 Alpha virt. eigenvalues -- 1.54204 1.54905 1.56173 1.58235 1.59056 Alpha virt. eigenvalues -- 1.61289 1.63151 1.63423 1.64410 1.64669 Alpha virt. eigenvalues -- 1.65858 1.66261 1.68443 1.68826 1.70406 Alpha virt. eigenvalues -- 1.72678 1.76425 1.81598 1.83600 1.85584 Alpha virt. eigenvalues -- 1.85609 1.87757 1.89129 1.90640 1.93281 Alpha virt. eigenvalues -- 1.94466 2.00091 2.02261 2.06285 2.08143 Alpha virt. eigenvalues -- 2.10123 2.12191 2.14241 2.18290 2.19117 Alpha virt. eigenvalues -- 2.19948 2.22768 2.27824 2.29990 2.31152 Alpha virt. eigenvalues -- 2.35537 2.41526 2.44531 2.48199 2.52118 Alpha virt. eigenvalues -- 2.54942 2.58215 2.63629 2.67660 2.70358 Alpha virt. eigenvalues -- 2.71311 2.74020 2.75448 2.79182 2.80025 Alpha virt. eigenvalues -- 2.81632 2.82853 2.83949 2.85661 2.87043 Alpha virt. eigenvalues -- 2.87672 2.89316 2.90173 2.91599 2.93238 Alpha virt. eigenvalues -- 2.94523 2.94890 2.97046 2.98606 3.00408 Alpha virt. eigenvalues -- 3.01873 3.04535 3.04744 3.05133 3.05348 Alpha virt. eigenvalues -- 3.05563 3.08175 3.10601 3.11429 3.11696 Alpha virt. eigenvalues -- 3.13698 3.15604 3.16427 3.21647 3.22905 Alpha virt. eigenvalues -- 3.24031 3.24301 3.26125 3.26903 3.28688 Alpha virt. eigenvalues -- 3.31160 3.32021 3.32689 3.33626 3.36514 Alpha virt. eigenvalues -- 3.37406 3.39480 3.40548 3.42896 3.45083 Alpha virt. eigenvalues -- 3.46104 3.47666 3.48427 3.50325 3.51474 Alpha virt. eigenvalues -- 3.51678 3.52783 3.53978 3.54581 3.55134 Alpha virt. eigenvalues -- 3.56051 3.59974 3.61817 3.64957 3.66025 Alpha virt. eigenvalues -- 3.68215 3.69804 3.70821 3.72742 3.73445 Alpha virt. eigenvalues -- 3.73838 3.77914 3.78721 3.85626 3.87345 Alpha virt. eigenvalues -- 3.88641 3.90013 3.90409 3.92144 3.93932 Alpha virt. eigenvalues -- 3.96587 3.96692 3.98813 3.99169 4.01573 Alpha virt. eigenvalues -- 4.02884 4.03973 4.07262 4.09219 4.09626 Alpha virt. eigenvalues -- 4.10140 4.11977 4.12943 4.13340 4.14452 Alpha virt. eigenvalues -- 4.16877 4.17994 4.19351 4.20916 4.21407 Alpha virt. eigenvalues -- 4.24863 4.25363 4.27970 4.28892 4.35055 Alpha virt. eigenvalues -- 4.35644 4.37321 4.37690 4.43288 4.45691 Alpha virt. eigenvalues -- 4.47780 4.51848 4.54028 4.60215 4.61293 Alpha virt. eigenvalues -- 4.64361 4.65743 4.66424 4.67850 4.68816 Alpha virt. eigenvalues -- 4.71618 4.75670 4.77518 4.82028 4.83248 Alpha virt. eigenvalues -- 4.89864 4.92378 4.96451 4.97526 5.00831 Alpha virt. eigenvalues -- 5.04908 5.06367 5.09484 5.10008 5.12745 Alpha virt. eigenvalues -- 5.16058 5.19508 5.22580 5.23614 5.26370 Alpha virt. eigenvalues -- 5.28197 5.30708 5.31428 5.34574 5.34969 Alpha virt. eigenvalues -- 5.38404 5.40438 5.40692 5.45767 5.48951 Alpha virt. eigenvalues -- 5.51000 5.51994 5.57090 5.58423 5.60894 Alpha virt. eigenvalues -- 5.63857 5.67627 5.68891 5.69403 5.72940 Alpha virt. eigenvalues -- 5.86218 5.93289 6.13003 6.20454 6.26520 Alpha virt. eigenvalues -- 6.40327 6.45283 6.54308 6.67648 6.73912 Alpha virt. eigenvalues -- 6.81754 6.83727 6.85177 6.87346 6.94023 Alpha virt. eigenvalues -- 7.12171 7.22469 7.25809 7.51837 7.65688 Alpha virt. eigenvalues -- 23.19070 23.61766 23.71924 23.79870 23.90303 Alpha virt. eigenvalues -- 44.38854 44.58605 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.707813 -0.057324 -0.051861 -0.001433 -0.003956 -0.033269 2 C -0.057324 5.793747 -0.135145 -0.165442 -0.045857 0.044876 3 C -0.051861 -0.135145 5.859162 0.511393 0.460789 0.029942 4 H -0.001433 -0.165442 0.511393 0.561772 -0.052443 0.006324 5 H -0.003956 -0.045857 0.460789 -0.052443 0.526168 -0.007390 6 C -0.033269 0.044876 0.029942 0.006324 -0.007390 4.980609 7 O 0.000503 -0.025934 0.043566 0.016178 0.000003 0.122436 8 H 0.067295 0.034946 -0.082678 -0.015767 0.004783 -0.031349 9 C -0.002429 0.007934 -0.005132 -0.001486 -0.000901 0.006225 10 H 0.000119 0.000387 -0.000192 0.000054 -0.000024 -0.073603 11 H 0.000055 0.000085 -0.000375 -0.000586 0.000057 -0.018998 12 H 0.000163 -0.000518 0.000647 0.000009 0.000020 -0.018837 13 C -0.034978 -0.025579 -0.076178 0.002368 -0.008255 0.003356 14 H 0.007299 -0.058199 0.019583 0.001326 -0.002000 0.003674 15 H 0.006927 -0.017097 -0.044059 0.001322 -0.011916 -0.000685 16 H -0.010248 -0.049107 -0.012056 -0.000487 0.000190 -0.000540 17 H 0.036322 0.001103 -0.063899 -0.015217 0.003959 0.296840 7 8 9 10 11 12 1 O 0.000503 0.067295 -0.002429 0.000119 0.000055 0.000163 2 C -0.025934 0.034946 0.007934 0.000387 0.000085 -0.000518 3 C 0.043566 -0.082678 -0.005132 -0.000192 -0.000375 0.000647 4 H 0.016178 -0.015767 -0.001486 0.000054 -0.000586 0.000009 5 H 0.000003 0.004783 -0.000901 -0.000024 0.000057 0.000020 6 C 0.122436 -0.031349 0.006225 -0.073603 -0.018998 -0.018837 7 O 8.703418 -0.107008 -0.064561 0.011772 -0.002487 -0.011938 8 H -0.107008 0.679043 0.005158 -0.000448 0.000493 0.000517 9 C -0.064561 0.005158 5.912571 0.430669 0.391662 0.394594 10 H 0.011772 -0.000448 0.430669 0.371992 0.002549 0.011825 11 H -0.002487 0.000493 0.391662 0.002549 0.374461 0.012898 12 H -0.011938 0.000517 0.394594 0.011825 0.012898 0.349820 13 C -0.002752 -0.023197 0.000065 0.000006 -0.000009 0.000001 14 H 0.000633 -0.007027 0.000045 -0.000000 -0.000006 -0.000005 15 H -0.000164 -0.004057 -0.000020 0.000001 0.000000 0.000001 16 H -0.000025 0.006937 -0.000001 0.000000 -0.000000 0.000000 17 H -0.043357 0.031985 -0.099531 -0.000961 -0.002191 -0.011795 13 14 15 16 17 1 O -0.034978 0.007299 0.006927 -0.010248 0.036322 2 C -0.025579 -0.058199 -0.017097 -0.049107 0.001103 3 C -0.076178 0.019583 -0.044059 -0.012056 -0.063899 4 H 0.002368 0.001326 0.001322 -0.000487 -0.015217 5 H -0.008255 -0.002000 -0.011916 0.000190 0.003959 6 C 0.003356 0.003674 -0.000685 -0.000540 0.296840 7 O -0.002752 0.000633 -0.000164 -0.000025 -0.043357 8 H -0.023197 -0.007027 -0.004057 0.006937 0.031985 9 C 0.000065 0.000045 -0.000020 -0.000001 -0.099531 10 H 0.000006 -0.000000 0.000001 0.000000 -0.000961 11 H -0.000009 -0.000006 0.000000 -0.000000 -0.002191 12 H 0.000001 -0.000005 0.000001 0.000000 -0.011795 13 C 5.999343 0.414806 0.409777 0.422655 -0.000982 14 H 0.414806 0.366119 0.009356 0.010454 -0.004016 15 H 0.409777 0.009356 0.365475 0.015916 0.000316 16 H 0.422655 0.010454 0.015916 0.354097 0.000674 17 H -0.000982 -0.004016 0.000316 0.000674 0.736687 Mulliken charges: 1 1 O -0.630996 2 C 0.697122 3 C -0.453507 4 H 0.152117 5 H 0.136774 6 C 0.690388 7 O -0.640280 8 H 0.440373 9 C -0.974862 10 H 0.245856 11 H 0.242392 12 H 0.272599 13 C -1.080447 14 H 0.237957 15 H 0.268909 16 H 0.261543 17 H 0.134062 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.190623 2 C 0.697122 3 C -0.164616 6 C 0.824450 7 O -0.640280 9 C -0.214015 13 C -0.312038 APT charges: 1 1 O -0.687157 2 C 0.765410 3 C -0.881643 4 H 0.272979 5 H 0.471111 6 C 0.677630 7 O -0.562508 8 H 0.616664 9 C -1.993034 10 H 0.672505 11 H 0.323548 12 H 0.634172 13 C -2.093732 14 H 0.309407 15 H 0.571224 16 H 0.679162 17 H 0.224261 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.070492 2 C 0.765410 3 C -0.137553 6 C 0.901891 7 O -0.562508 9 C -0.362809 13 C -0.533940 Electronic spatial extent (au): = 1244.7207 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7574 Y= -2.8144 Z= 1.6831 Tot= 4.2845 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0306 YY= -48.3183 ZZ= -44.6431 XY= -0.2861 XZ= -2.2117 YZ= 0.9693 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6334 YY= -5.6543 ZZ= -1.9791 XY= -0.2861 XZ= -2.2117 YZ= 0.9693 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.9450 YYY= -40.7500 ZZZ= 16.1025 XYY= -0.1121 XXY= -20.3345 XXZ= 14.3815 XZZ= -7.0841 YZZ= -12.4350 YYZ= 2.9662 XYZ= -3.5307 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1142.1455 YYYY= -235.9092 ZZZZ= -168.1611 XXXY= 55.6337 XXXZ= 3.9766 YYYX= 57.8178 YYYZ= -2.3448 ZZZX= 15.1356 ZZZY= -5.8444 XXYY= -255.4483 XXZZ= -237.9609 YYZZ= -67.2719 XXYZ= 3.3641 YYXZ= -4.8990 ZZXY= 17.7765 N-N= 2.936586847111D+02 E-N=-1.397830326730D+03 KE= 3.453069835688D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.775 4.916 85.910 5.220 2.762 84.953 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000004199 -0.000056818 0.000013422 2 6 0.000023945 0.000002316 0.000011732 3 6 0.000034882 -0.000022363 -0.000002955 4 1 0.000038808 -0.000046275 0.000023072 5 1 0.000052833 0.000025275 -0.000005566 6 6 -0.000039248 -0.000040481 -0.000025584 7 8 -0.000015762 -0.000069627 0.000036839 8 1 -0.000004154 -0.000047438 0.000024563 9 6 -0.000023794 -0.000000303 -0.000021732 10 1 0.000016388 0.000055341 0.000077122 11 1 -0.000121885 0.000129851 0.000003350 12 1 -0.000012261 0.000015963 -0.000005582 13 6 0.000045948 0.000029361 -0.000014266 14 1 0.000053459 0.000001540 -0.000011471 15 1 0.000056962 0.000060885 -0.000014764 16 1 -0.000006557 0.000027047 0.000004296 17 1 -0.000095363 -0.000064272 -0.000092476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129851 RMS 0.000045387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt188 Step number 1 out of a maximum of 40 Point Number: 95 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 9.49224 # OF POINTS ALONG THE PATH = 188 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.198008 1.276852 0.177609 2 6 0 1.644871 0.063588 -0.240213 3 6 0 1.064524 -0.652624 -1.202988 4 1 0 0.194845 -0.290350 -1.733666 5 1 0 1.473090 -1.612386 -1.478593 6 6 0 -1.834744 0.517752 0.237933 7 8 0 -1.494340 1.408209 -0.507726 8 1 0 0.343110 1.485076 -0.240948 9 6 0 -3.218911 -0.020435 0.325059 10 1 0 -3.883783 0.486594 -0.368004 11 1 0 -3.189382 -1.091419 0.114370 12 1 0 -3.577257 0.087398 1.350384 13 6 0 2.860728 -0.356967 0.517193 14 1 0 2.635461 -0.409321 1.583288 15 1 0 3.216221 -1.325892 0.177792 16 1 0 3.653202 0.381282 0.387139 17 1 0 -1.085645 0.052644 0.901373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.358775 0.000000 3 C 2.376288 1.332928 0.000000 4 H 2.667477 2.111457 1.081298 0.000000 5 H 3.341612 2.090929 1.078901 1.856543 0.000000 6 C 3.126892 3.541554 3.442643 2.942696 4.292518 7 O 2.781309 3.425524 3.358304 2.690980 4.344216 8 H 0.974371 1.927489 2.452697 2.324291 3.521774 9 C 4.605852 4.897241 4.591558 3.995614 5.272792 10 H 5.171731 5.546285 5.145946 4.370798 5.859625 11 H 4.986171 4.982948 4.474784 3.938266 4.954551 12 H 5.058988 5.459046 5.349156 4.887004 6.033107 13 C 2.355699 1.492930 2.504553 3.489662 2.735833 14 H 2.624001 2.128396 3.207861 4.119824 3.489067 15 H 3.293548 2.138814 2.643794 3.722195 2.421611 16 H 2.621816 2.127884 3.209162 4.112072 3.494075 17 H 2.690277 2.959570 3.090140 2.949700 3.870877 6 7 8 9 10 6 C 0.000000 7 O 1.210287 0.000000 8 H 2.430656 1.858306 0.000000 9 C 1.487668 2.389288 3.908314 0.000000 10 H 2.136982 2.564826 4.345081 1.086034 0.000000 11 H 2.107070 3.083555 4.386693 1.091911 1.790252 12 H 2.111659 3.087986 4.455908 1.091481 1.790579 13 C 4.784410 4.809670 3.210343 6.091977 6.854458 14 H 4.759430 4.973028 3.488761 6.000670 6.863726 15 H 5.377257 5.489502 4.041245 6.567864 7.347997 16 H 5.491669 5.324711 3.545358 6.884124 7.575451 17 H 1.103461 1.997535 2.323381 2.210951 3.103096 11 12 13 14 15 11 H 0.000000 12 H 1.751510 0.000000 13 C 6.107824 6.506867 0.000000 14 H 6.045806 6.236893 1.090893 0.000000 15 H 6.410207 7.037308 1.086455 1.775614 0.000000 16 H 7.004584 7.300256 1.090843 1.758301 1.774605 17 H 2.520707 2.531985 3.986130 3.811174 4.574930 16 17 16 H 0.000000 17 H 4.777981 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2319206 1.0475796 0.9998288 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 293.5093291114 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.198008 1.276852 0.177609 2 C 2 1.9255 1.100 1.644871 0.063588 -0.240213 3 C 3 1.9255 1.100 1.064524 -0.652624 -1.202988 4 H 4 1.4430 1.100 0.194845 -0.290350 -1.733666 5 H 5 1.4430 1.100 1.473090 -1.612386 -1.478593 6 C 6 1.9255 1.100 -1.834744 0.517752 0.237933 7 O 7 1.7500 1.100 -1.494340 1.408209 -0.507726 8 H 8 1.4430 1.100 0.343110 1.485076 -0.240948 9 C 9 1.9255 1.100 -3.218911 -0.020435 0.325059 10 H 10 1.4430 1.100 -3.883783 0.486594 -0.368004 11 H 11 1.4430 1.100 -3.189382 -1.091419 0.114370 12 H 12 1.4430 1.100 -3.577257 0.087398 1.350384 13 C 13 1.9255 1.100 2.860728 -0.356967 0.517193 14 H 14 1.4430 1.100 2.635461 -0.409321 1.583288 15 H 15 1.4430 1.100 3.216221 -1.325892 0.177792 16 H 16 1.4430 1.100 3.653202 0.381282 0.387139 17 H 17 1.4430 1.100 -1.085645 0.052644 0.901373 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.71D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000064 -0.002852 0.000923 Rot= 1.000000 -0.000060 0.000197 -0.000136 Ang= -0.03 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6143283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1426. Iteration 1 A*A^-1 deviation from orthogonality is 5.30D-15 for 1430 1172. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1429. Iteration 1 A^-1*A deviation from orthogonality is 3.60D-15 for 1407 1187. Error on total polarization charges = 0.01202 SCF Done: E(RM062X) = -346.967726899 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.10685665D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.65076 -19.64151 -10.64821 -10.59976 -10.54682 Alpha occ. eigenvalues -- -10.53105 -10.51257 -1.19940 -1.17316 -0.87533 Alpha occ. eigenvalues -- -0.85945 -0.78555 -0.68016 -0.67127 -0.58503 Alpha occ. eigenvalues -- -0.56092 -0.53944 -0.53303 -0.52410 -0.50896 Alpha occ. eigenvalues -- -0.47277 -0.46019 -0.44996 -0.43893 -0.43341 Alpha occ. eigenvalues -- -0.42268 -0.35515 -0.28793 Alpha virt. eigenvalues -- -0.00035 0.01314 0.02917 0.03835 0.03940 Alpha virt. eigenvalues -- 0.05326 0.05818 0.07125 0.07338 0.07952 Alpha virt. eigenvalues -- 0.08984 0.09282 0.10196 0.10946 0.11817 Alpha virt. eigenvalues -- 0.12342 0.14017 0.14229 0.15262 0.15515 Alpha virt. eigenvalues -- 0.16340 0.17256 0.17460 0.17694 0.19108 Alpha virt. eigenvalues -- 0.19374 0.21031 0.21717 0.22707 0.23148 Alpha virt. eigenvalues -- 0.23429 0.24130 0.25190 0.25628 0.25875 Alpha virt. eigenvalues -- 0.26380 0.26494 0.26933 0.27334 0.27747 Alpha virt. eigenvalues -- 0.28078 0.28927 0.29333 0.29623 0.30129 Alpha virt. eigenvalues -- 0.30836 0.31425 0.31601 0.32442 0.32873 Alpha virt. eigenvalues -- 0.33286 0.34038 0.34220 0.34676 0.34849 Alpha virt. eigenvalues -- 0.35244 0.36406 0.37565 0.37734 0.38671 Alpha virt. eigenvalues -- 0.39397 0.39535 0.39986 0.41394 0.41709 Alpha virt. eigenvalues -- 0.42039 0.42580 0.43157 0.43396 0.43759 Alpha virt. eigenvalues -- 0.44609 0.45242 0.46258 0.46501 0.47403 Alpha virt. eigenvalues -- 0.48270 0.48635 0.49053 0.50232 0.51481 Alpha virt. eigenvalues -- 0.51772 0.52679 0.53737 0.54534 0.54898 Alpha virt. eigenvalues -- 0.55769 0.56875 0.57696 0.57821 0.58194 Alpha virt. eigenvalues -- 0.60501 0.61416 0.62351 0.63397 0.63808 Alpha virt. eigenvalues -- 0.65012 0.65475 0.66148 0.66950 0.68518 Alpha virt. eigenvalues -- 0.69369 0.69981 0.70563 0.71714 0.72054 Alpha virt. eigenvalues -- 0.72754 0.73709 0.74076 0.74808 0.75099 Alpha virt. eigenvalues -- 0.75478 0.76888 0.77445 0.77525 0.78830 Alpha virt. eigenvalues -- 0.79712 0.79870 0.81280 0.83020 0.83408 Alpha virt. eigenvalues -- 0.83874 0.85019 0.85967 0.88610 0.90559 Alpha virt. eigenvalues -- 0.91773 0.94210 0.96127 0.97025 0.98433 Alpha virt. eigenvalues -- 0.99788 1.00457 1.00974 1.02215 1.03938 Alpha virt. eigenvalues -- 1.04927 1.06792 1.07145 1.08110 1.09301 Alpha virt. eigenvalues -- 1.10593 1.11645 1.12990 1.14829 1.15306 Alpha virt. eigenvalues -- 1.18626 1.19543 1.21547 1.22392 1.23489 Alpha virt. eigenvalues -- 1.24625 1.25089 1.26312 1.26763 1.27334 Alpha virt. eigenvalues -- 1.29054 1.30339 1.31292 1.33478 1.33715 Alpha virt. eigenvalues -- 1.34905 1.36817 1.38695 1.39740 1.40779 Alpha virt. eigenvalues -- 1.41873 1.44228 1.46351 1.49226 1.51866 Alpha virt. eigenvalues -- 1.54231 1.54853 1.56193 1.58307 1.59116 Alpha virt. eigenvalues -- 1.61323 1.63139 1.63399 1.64404 1.64692 Alpha virt. eigenvalues -- 1.65830 1.66214 1.68404 1.68806 1.70482 Alpha virt. eigenvalues -- 1.72674 1.76443 1.81608 1.83618 1.85444 Alpha virt. eigenvalues -- 1.85579 1.87777 1.89066 1.90638 1.93247 Alpha virt. eigenvalues -- 1.94395 2.00117 2.02264 2.06319 2.08164 Alpha virt. eigenvalues -- 2.10040 2.12142 2.14173 2.18232 2.19171 Alpha virt. eigenvalues -- 2.19956 2.22721 2.27757 2.30058 2.31144 Alpha virt. eigenvalues -- 2.35571 2.41532 2.44557 2.48216 2.52178 Alpha virt. eigenvalues -- 2.54948 2.58212 2.63618 2.67718 2.70333 Alpha virt. eigenvalues -- 2.71268 2.74024 2.75428 2.79197 2.80011 Alpha virt. eigenvalues -- 2.81660 2.82868 2.83913 2.85629 2.87074 Alpha virt. eigenvalues -- 2.87676 2.89307 2.90217 2.91624 2.93212 Alpha virt. eigenvalues -- 2.94464 2.94823 2.96985 2.98605 3.00415 Alpha virt. eigenvalues -- 3.01902 3.04473 3.04746 3.05102 3.05349 Alpha virt. eigenvalues -- 3.05561 3.08196 3.10601 3.11360 3.11541 Alpha virt. eigenvalues -- 3.13723 3.15531 3.16420 3.21544 3.22870 Alpha virt. eigenvalues -- 3.23966 3.24269 3.26121 3.26940 3.28710 Alpha virt. eigenvalues -- 3.31150 3.31941 3.32678 3.33569 3.36517 Alpha virt. eigenvalues -- 3.37386 3.39374 3.40520 3.42809 3.45017 Alpha virt. eigenvalues -- 3.46074 3.47672 3.48405 3.50291 3.51466 Alpha virt. eigenvalues -- 3.51660 3.52794 3.53957 3.54592 3.55070 Alpha virt. eigenvalues -- 3.56010 3.59940 3.61829 3.64957 3.66031 Alpha virt. eigenvalues -- 3.68219 3.69803 3.70873 3.72751 3.73416 Alpha virt. eigenvalues -- 3.73922 3.77993 3.78725 3.85629 3.87304 Alpha virt. eigenvalues -- 3.88663 3.90020 3.90375 3.92128 3.93833 Alpha virt. eigenvalues -- 3.96520 3.96717 3.98806 3.99155 4.01582 Alpha virt. eigenvalues -- 4.02735 4.03912 4.07261 4.09215 4.09626 Alpha virt. eigenvalues -- 4.10116 4.11978 4.12925 4.13323 4.14395 Alpha virt. eigenvalues -- 4.16884 4.17962 4.19353 4.20944 4.21426 Alpha virt. eigenvalues -- 4.24770 4.25343 4.28046 4.28848 4.35090 Alpha virt. eigenvalues -- 4.35601 4.37295 4.37671 4.43271 4.45747 Alpha virt. eigenvalues -- 4.47790 4.51849 4.54032 4.60255 4.61311 Alpha virt. eigenvalues -- 4.64327 4.65768 4.66418 4.67833 4.68746 Alpha virt. eigenvalues -- 4.71624 4.75674 4.77568 4.82038 4.83220 Alpha virt. eigenvalues -- 4.89888 4.92386 4.96434 4.97510 5.00847 Alpha virt. eigenvalues -- 5.04951 5.06338 5.09470 5.10002 5.12743 Alpha virt. eigenvalues -- 5.16060 5.19491 5.22591 5.23617 5.26461 Alpha virt. eigenvalues -- 5.28222 5.30719 5.31427 5.34579 5.34925 Alpha virt. eigenvalues -- 5.38383 5.40461 5.40668 5.45836 5.49015 Alpha virt. eigenvalues -- 5.51029 5.52025 5.57070 5.58442 5.60849 Alpha virt. eigenvalues -- 5.63850 5.67643 5.68896 5.69388 5.72957 Alpha virt. eigenvalues -- 5.86245 5.93328 6.12967 6.20453 6.26558 Alpha virt. eigenvalues -- 6.40347 6.45339 6.54247 6.67634 6.73936 Alpha virt. eigenvalues -- 6.81796 6.83728 6.85073 6.87339 6.94009 Alpha virt. eigenvalues -- 7.12210 7.22458 7.25863 7.51946 7.65745 Alpha virt. eigenvalues -- 23.19051 23.61737 23.71906 23.79880 23.90307 Alpha virt. eigenvalues -- 44.38782 44.58617 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.707697 -0.054927 -0.052775 -0.001331 -0.003873 -0.032889 2 C -0.054927 5.783062 -0.125096 -0.165601 -0.046040 0.043729 3 C -0.052775 -0.125096 5.848016 0.511506 0.461288 0.030622 4 H -0.001331 -0.165601 0.511506 0.563283 -0.052690 0.006424 5 H -0.003873 -0.046040 0.461288 -0.052690 0.526031 -0.007387 6 C -0.032889 0.043729 0.030622 0.006424 -0.007387 4.973999 7 O 0.000413 -0.026103 0.043185 0.016563 0.000030 0.124286 8 H 0.066209 0.033929 -0.081594 -0.016068 0.004768 -0.031960 9 C -0.002362 0.007584 -0.004636 -0.001442 -0.000873 0.009189 10 H 0.000119 0.000399 -0.000184 0.000040 -0.000025 -0.074935 11 H 0.000060 0.000068 -0.000410 -0.000578 0.000060 -0.018718 12 H 0.000152 -0.000502 0.000638 0.000012 0.000019 -0.018806 13 C -0.034930 -0.026858 -0.076389 0.002305 -0.008276 0.003443 14 H 0.007153 -0.057866 0.019214 0.001321 -0.001966 0.003636 15 H 0.006980 -0.017341 -0.043792 0.001352 -0.011952 -0.000647 16 H -0.010217 -0.049077 -0.011948 -0.000493 0.000178 -0.000536 17 H 0.035705 0.002171 -0.064125 -0.015553 0.003908 0.296670 7 8 9 10 11 12 1 O 0.000413 0.066209 -0.002362 0.000119 0.000060 0.000152 2 C -0.026103 0.033929 0.007584 0.000399 0.000068 -0.000502 3 C 0.043185 -0.081594 -0.004636 -0.000184 -0.000410 0.000638 4 H 0.016563 -0.016068 -0.001442 0.000040 -0.000578 0.000012 5 H 0.000030 0.004768 -0.000873 -0.000025 0.000060 0.000019 6 C 0.124286 -0.031960 0.009189 -0.074935 -0.018718 -0.018806 7 O 8.704115 -0.108143 -0.065685 0.012575 -0.002706 -0.011898 8 H -0.108143 0.680491 0.004988 -0.000510 0.000518 0.000534 9 C -0.065685 0.004988 5.908894 0.431225 0.391942 0.395096 10 H 0.012575 -0.000510 0.431225 0.373377 0.002236 0.011467 11 H -0.002706 0.000518 0.391942 0.002236 0.373756 0.013018 12 H -0.011898 0.000534 0.395096 0.011467 0.013018 0.349687 13 C -0.002894 -0.023318 0.000087 0.000006 -0.000007 -0.000000 14 H 0.000625 -0.006926 0.000047 0.000000 -0.000006 -0.000005 15 H -0.000154 -0.004122 -0.000019 0.000000 0.000001 0.000001 16 H -0.000027 0.006962 -0.000001 0.000000 -0.000000 0.000000 17 H -0.043763 0.032521 -0.098493 -0.000789 -0.002424 -0.011951 13 14 15 16 17 1 O -0.034930 0.007153 0.006980 -0.010217 0.035705 2 C -0.026858 -0.057866 -0.017341 -0.049077 0.002171 3 C -0.076389 0.019214 -0.043792 -0.011948 -0.064125 4 H 0.002305 0.001321 0.001352 -0.000493 -0.015553 5 H -0.008276 -0.001966 -0.011952 0.000178 0.003908 6 C 0.003443 0.003636 -0.000647 -0.000536 0.296670 7 O -0.002894 0.000625 -0.000154 -0.000027 -0.043763 8 H -0.023318 -0.006926 -0.004122 0.006962 0.032521 9 C 0.000087 0.000047 -0.000019 -0.000001 -0.098493 10 H 0.000006 0.000000 0.000000 0.000000 -0.000789 11 H -0.000007 -0.000006 0.000001 -0.000000 -0.002424 12 H -0.000000 -0.000005 0.000001 0.000000 -0.011951 13 C 6.001922 0.414831 0.409918 0.422479 -0.001036 14 H 0.414831 0.365765 0.009455 0.010585 -0.003944 15 H 0.409918 0.009455 0.365269 0.015868 0.000284 16 H 0.422479 0.010585 0.015868 0.353922 0.000669 17 H -0.001036 -0.003944 0.000284 0.000669 0.739377 Mulliken charges: 1 1 O -0.631185 2 C 0.698469 3 C -0.453519 4 H 0.150949 5 H 0.136802 6 C 0.693879 7 O -0.640417 8 H 0.441722 9 C -0.975540 10 H 0.244998 11 H 0.243194 12 H 0.272539 13 C -1.081283 14 H 0.238083 15 H 0.268898 16 H 0.261636 17 H 0.130775 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.189463 2 C 0.698469 3 C -0.165768 6 C 0.824654 7 O -0.640417 9 C -0.214809 13 C -0.312666 Electronic spatial extent (au): = 1248.3394 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7769 Y= -2.8099 Z= 1.6729 Tot= 4.2901 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9069 YY= -48.3161 ZZ= -44.6566 XY= -0.2799 XZ= -2.2145 YZ= 0.9635 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7197 YY= -5.6896 ZZ= -2.0300 XY= -0.2799 XZ= -2.2145 YZ= 0.9635 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.2094 YYY= -40.4860 ZZZ= 16.0447 XYY= -0.1461 XXY= -20.2219 XXZ= 14.3532 XZZ= -7.0962 YZZ= -12.4116 YYZ= 2.9311 XYZ= -3.5015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1147.4317 YYYY= -234.6847 ZZZZ= -167.9381 XXXY= 55.8806 XXXZ= 4.0679 YYYX= 58.2325 YYYZ= -2.6392 ZZZX= 15.2410 ZZZY= -6.1120 XXYY= -255.9869 XXZZ= -239.0390 YYZZ= -66.9976 XXYZ= 3.2942 YYXZ= -4.8109 ZZXY= 17.8358 N-N= 2.935093291114D+02 E-N=-1.397533337729D+03 KE= 3.453075070226D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.795 4.896 85.897 5.151 2.805 84.918 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000005696 -0.000042477 0.000018227 2 6 0.000021435 -0.000002081 0.000010600 3 6 0.000033105 -0.000018652 0.000001315 4 1 0.000027183 -0.000039335 0.000019708 5 1 0.000053850 0.000013880 -0.000006332 6 6 -0.000028236 -0.000039111 -0.000019064 7 8 -0.000010989 -0.000047381 0.000018968 8 1 -0.000010366 -0.000042252 0.000023924 9 6 -0.000037049 0.000013136 -0.000008933 10 1 -0.000008378 0.000063697 0.000055181 11 1 -0.000109304 0.000084464 -0.000009116 12 1 -0.000015917 0.000017665 0.000000517 13 6 0.000042505 0.000023136 -0.000009176 14 1 0.000051099 0.000000857 -0.000010159 15 1 0.000058956 0.000047781 -0.000016384 16 1 0.000003964 0.000034100 0.000000613 17 1 -0.000066162 -0.000067427 -0.000069892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109304 RMS 0.000037720 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt189 Step number 1 out of a maximum of 40 Point Number: 96 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 9.59212 # OF POINTS ALONG THE PATH = 189 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.195573 1.271349 0.182747 2 6 0 1.649225 0.061818 -0.238487 3 6 0 1.071649 -0.655780 -1.201901 4 1 0 0.198741 -0.297635 -1.730144 5 1 0 1.485660 -1.612363 -1.480496 6 6 0 -1.840233 0.511033 0.234722 7 8 0 -1.494949 1.402552 -0.507458 8 1 0 0.340015 1.476565 -0.236126 9 6 0 -3.229273 -0.013967 0.325744 10 1 0 -3.892435 0.503352 -0.361433 11 1 0 -3.211690 -1.084180 0.109584 12 1 0 -3.581492 0.092404 1.353377 13 6 0 2.869002 -0.352884 0.515896 14 1 0 2.645831 -0.409315 1.582230 15 1 0 3.230149 -1.318701 0.173545 16 1 0 3.656523 0.390778 0.386373 17 1 0 -1.092294 0.034975 0.891825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.358750 0.000000 3 C 2.376222 1.332932 0.000000 4 H 2.667309 2.111434 1.081331 0.000000 5 H 3.341605 2.090986 1.078921 1.856609 0.000000 6 C 3.130000 3.549935 3.450275 2.944836 4.302598 7 O 2.780738 3.428664 3.362499 2.693358 4.349775 8 H 0.974448 1.927575 2.452530 2.323754 3.521709 9 C 4.609962 4.911603 4.609073 4.007296 5.296034 10 H 5.174338 5.560581 5.166440 4.387786 5.886634 11 H 4.997783 5.006292 4.500057 3.954022 4.987227 12 H 5.057730 5.467665 5.361058 4.893913 6.050875 13 C 2.355734 1.492959 2.504605 3.489705 2.735964 14 H 2.624201 2.128427 3.207831 4.119775 3.489071 15 H 3.293621 2.138907 2.643944 3.722371 2.421844 16 H 2.621668 2.127889 3.209279 4.112155 3.494341 17 H 2.695505 2.965510 3.089252 2.941449 3.871366 6 7 8 9 10 6 C 0.000000 7 O 1.210313 0.000000 8 H 2.430520 1.856391 0.000000 9 C 1.487731 2.389275 3.908606 0.000000 10 H 2.137052 2.564727 4.344706 1.086101 0.000000 11 H 2.107430 3.084117 4.392213 1.091966 1.790399 12 H 2.111544 3.087532 4.452037 1.091513 1.790569 13 C 4.796072 4.813821 3.210638 6.110645 6.871672 14 H 4.773635 4.979530 3.489950 6.020956 6.881839 15 H 5.390774 5.495045 4.041561 6.591633 7.371382 16 H 5.500162 5.325436 3.544808 6.897948 7.586741 17 H 1.103552 1.997595 2.324212 2.211227 3.103356 11 12 13 14 15 11 H 0.000000 12 H 1.751606 0.000000 13 C 6.137972 6.519856 0.000000 14 H 6.077392 6.251692 1.090898 0.000000 15 H 6.446424 7.055612 1.086477 1.775614 0.000000 16 H 7.030254 7.308418 1.090871 1.758329 1.774657 17 H 2.521160 2.532278 3.997952 3.827223 4.586052 16 17 16 H 0.000000 17 H 4.788876 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2615414 1.0427640 0.9958807 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 293.3523591275 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.195573 1.271349 0.182747 2 C 2 1.9255 1.100 1.649225 0.061818 -0.238487 3 C 3 1.9255 1.100 1.071649 -0.655780 -1.201901 4 H 4 1.4430 1.100 0.198741 -0.297635 -1.730144 5 H 5 1.4430 1.100 1.485660 -1.612363 -1.480496 6 C 6 1.9255 1.100 -1.840233 0.511033 0.234722 7 O 7 1.7500 1.100 -1.494949 1.402552 -0.507458 8 H 8 1.4430 1.100 0.340015 1.476565 -0.236126 9 C 9 1.9255 1.100 -3.229273 -0.013967 0.325744 10 H 10 1.4430 1.100 -3.892435 0.503352 -0.361433 11 H 11 1.4430 1.100 -3.211690 -1.084180 0.109584 12 H 12 1.4430 1.100 -3.581492 0.092404 1.353377 13 C 13 1.9255 1.100 2.869002 -0.352884 0.515896 14 H 14 1.4430 1.100 2.645831 -0.409315 1.582230 15 H 15 1.4430 1.100 3.230149 -1.318701 0.173545 16 H 16 1.4430 1.100 3.656523 0.390778 0.386373 17 H 17 1.4430 1.100 -1.092294 0.034975 0.891825 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.71D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000033 -0.002854 0.000987 Rot= 1.000000 -0.000101 0.000214 -0.000137 Ang= -0.03 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6160467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1413. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1432 1173. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1413. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1428 943. Error on total polarization charges = 0.01203 SCF Done: E(RM062X) = -346.967751158 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.96712223D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.65089 -19.64142 -10.64832 -10.59972 -10.54689 Alpha occ. eigenvalues -- -10.53102 -10.51253 -1.19950 -1.17308 -0.87527 Alpha occ. eigenvalues -- -0.85948 -0.78550 -0.68023 -0.67124 -0.58508 Alpha occ. eigenvalues -- -0.56088 -0.53934 -0.53309 -0.52417 -0.50892 Alpha occ. eigenvalues -- -0.47281 -0.46015 -0.44999 -0.43879 -0.43344 Alpha occ. eigenvalues -- -0.42272 -0.35524 -0.28786 Alpha virt. eigenvalues -- -0.00042 0.01313 0.02916 0.03838 0.03945 Alpha virt. eigenvalues -- 0.05313 0.05823 0.07142 0.07334 0.07943 Alpha virt. eigenvalues -- 0.08980 0.09303 0.10199 0.10930 0.11790 Alpha virt. eigenvalues -- 0.12345 0.14009 0.14244 0.15248 0.15511 Alpha virt. eigenvalues -- 0.16348 0.17259 0.17470 0.17727 0.19107 Alpha virt. eigenvalues -- 0.19363 0.21011 0.21755 0.22695 0.23127 Alpha virt. eigenvalues -- 0.23443 0.24137 0.25187 0.25627 0.25869 Alpha virt. eigenvalues -- 0.26351 0.26511 0.26924 0.27333 0.27741 Alpha virt. eigenvalues -- 0.28088 0.28928 0.29322 0.29613 0.30107 Alpha virt. eigenvalues -- 0.30834 0.31430 0.31622 0.32428 0.32827 Alpha virt. eigenvalues -- 0.33282 0.34018 0.34219 0.34672 0.34810 Alpha virt. eigenvalues -- 0.35250 0.36421 0.37513 0.37743 0.38675 Alpha virt. eigenvalues -- 0.39383 0.39528 0.39967 0.41369 0.41680 Alpha virt. eigenvalues -- 0.42058 0.42556 0.43116 0.43374 0.43752 Alpha virt. eigenvalues -- 0.44632 0.45278 0.46252 0.46429 0.47450 Alpha virt. eigenvalues -- 0.48294 0.48648 0.49066 0.50272 0.51488 Alpha virt. eigenvalues -- 0.51741 0.52683 0.53711 0.54528 0.54881 Alpha virt. eigenvalues -- 0.55798 0.56871 0.57695 0.57768 0.58134 Alpha virt. eigenvalues -- 0.60473 0.61428 0.62368 0.63387 0.63847 Alpha virt. eigenvalues -- 0.64972 0.65443 0.66135 0.66952 0.68478 Alpha virt. eigenvalues -- 0.69375 0.69979 0.70577 0.71723 0.72141 Alpha virt. eigenvalues -- 0.72684 0.73726 0.74033 0.74830 0.75088 Alpha virt. eigenvalues -- 0.75438 0.76870 0.77386 0.77548 0.78839 Alpha virt. eigenvalues -- 0.79685 0.79855 0.81322 0.83026 0.83411 Alpha virt. eigenvalues -- 0.83844 0.85039 0.86008 0.88662 0.90581 Alpha virt. eigenvalues -- 0.91785 0.94200 0.96087 0.97001 0.98461 Alpha virt. eigenvalues -- 0.99792 1.00483 1.00940 1.02112 1.03873 Alpha virt. eigenvalues -- 1.04925 1.06774 1.07124 1.08092 1.09301 Alpha virt. eigenvalues -- 1.10553 1.11684 1.12956 1.14803 1.15257 Alpha virt. eigenvalues -- 1.18638 1.19451 1.21520 1.22390 1.23448 Alpha virt. eigenvalues -- 1.24660 1.25090 1.26267 1.26809 1.27326 Alpha virt. eigenvalues -- 1.29027 1.30274 1.31273 1.33453 1.33624 Alpha virt. eigenvalues -- 1.34860 1.36848 1.38686 1.39790 1.40624 Alpha virt. eigenvalues -- 1.41765 1.44128 1.46341 1.49247 1.51835 Alpha virt. eigenvalues -- 1.54243 1.54811 1.56206 1.58371 1.59173 Alpha virt. eigenvalues -- 1.61347 1.63111 1.63374 1.64394 1.64712 Alpha virt. eigenvalues -- 1.65793 1.66162 1.68365 1.68788 1.70545 Alpha virt. eigenvalues -- 1.72675 1.76456 1.81610 1.83633 1.85271 Alpha virt. eigenvalues -- 1.85571 1.87797 1.89009 1.90634 1.93195 Alpha virt. eigenvalues -- 1.94337 2.00148 2.02268 2.06355 2.08183 Alpha virt. eigenvalues -- 2.09963 2.12084 2.14101 2.18169 2.19222 Alpha virt. eigenvalues -- 2.19958 2.22674 2.27682 2.30117 2.31135 Alpha virt. eigenvalues -- 2.35613 2.41533 2.44583 2.48229 2.52239 Alpha virt. eigenvalues -- 2.54948 2.58204 2.63604 2.67767 2.70309 Alpha virt. eigenvalues -- 2.71223 2.74026 2.75404 2.79205 2.80002 Alpha virt. eigenvalues -- 2.81685 2.82882 2.83872 2.85590 2.87091 Alpha virt. eigenvalues -- 2.87687 2.89288 2.90267 2.91641 2.93188 Alpha virt. eigenvalues -- 2.94405 2.94762 2.96916 2.98601 3.00420 Alpha virt. eigenvalues -- 3.01928 3.04385 3.04751 3.05082 3.05349 Alpha virt. eigenvalues -- 3.05565 3.08204 3.10582 3.11177 3.11508 Alpha virt. eigenvalues -- 3.13745 3.15464 3.16409 3.21436 3.22830 Alpha virt. eigenvalues -- 3.23885 3.24247 3.26113 3.26975 3.28725 Alpha virt. eigenvalues -- 3.31129 3.31866 3.32660 3.33507 3.36517 Alpha virt. eigenvalues -- 3.37358 3.39250 3.40491 3.42715 3.44956 Alpha virt. eigenvalues -- 3.46042 3.47677 3.48383 3.50254 3.51445 Alpha virt. eigenvalues -- 3.51639 3.52795 3.53929 3.54596 3.55003 Alpha virt. eigenvalues -- 3.55969 3.59904 3.61830 3.64931 3.66044 Alpha virt. eigenvalues -- 3.68218 3.69796 3.70914 3.72754 3.73378 Alpha virt. eigenvalues -- 3.73999 3.78066 3.78731 3.85615 3.87254 Alpha virt. eigenvalues -- 3.88669 3.90019 3.90336 3.92103 3.93726 Alpha virt. eigenvalues -- 3.96442 3.96737 3.98792 3.99130 4.01567 Alpha virt. eigenvalues -- 4.02575 4.03865 4.07254 4.09203 4.09612 Alpha virt. eigenvalues -- 4.10087 4.11974 4.12899 4.13301 4.14328 Alpha virt. eigenvalues -- 4.16882 4.17913 4.19341 4.20952 4.21430 Alpha virt. eigenvalues -- 4.24670 4.25323 4.28110 4.28799 4.35107 Alpha virt. eigenvalues -- 4.35543 4.37258 4.37637 4.43242 4.45782 Alpha virt. eigenvalues -- 4.47789 4.51842 4.54030 4.60282 4.61319 Alpha virt. eigenvalues -- 4.64272 4.65785 4.66399 4.67792 4.68675 Alpha virt. eigenvalues -- 4.71615 4.75671 4.77598 4.82041 4.83185 Alpha virt. eigenvalues -- 4.89906 4.92374 4.96406 4.97484 5.00854 Alpha virt. eigenvalues -- 5.04962 5.06293 5.09445 5.09987 5.12738 Alpha virt. eigenvalues -- 5.16028 5.19464 5.22579 5.23604 5.26530 Alpha virt. eigenvalues -- 5.28237 5.30691 5.31401 5.34575 5.34874 Alpha virt. eigenvalues -- 5.38341 5.40469 5.40613 5.45893 5.49047 Alpha virt. eigenvalues -- 5.51049 5.52043 5.57030 5.58455 5.60790 Alpha virt. eigenvalues -- 5.63835 5.67628 5.68892 5.69357 5.72965 Alpha virt. eigenvalues -- 5.86252 5.93359 6.12913 6.20433 6.26590 Alpha virt. eigenvalues -- 6.40355 6.45384 6.54194 6.67613 6.73924 Alpha virt. eigenvalues -- 6.81822 6.83726 6.84964 6.87323 6.93993 Alpha virt. eigenvalues -- 7.12237 7.22440 7.25914 7.52052 7.65797 Alpha virt. eigenvalues -- 23.19013 23.61656 23.71869 23.79811 23.90288 Alpha virt. eigenvalues -- 44.38699 44.58628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.707437 -0.052313 -0.053824 -0.001277 -0.003789 -0.032500 2 C -0.052313 5.771851 -0.114683 -0.165564 -0.046236 0.042564 3 C -0.053824 -0.114683 5.836490 0.511433 0.461781 0.031250 4 H -0.001277 -0.165564 0.511433 0.564787 -0.052919 0.006468 5 H -0.003789 -0.046236 0.461781 -0.052919 0.525921 -0.007369 6 C -0.032500 0.042564 0.031250 0.006468 -0.007369 4.967399 7 O 0.000326 -0.026173 0.042694 0.016971 0.000051 0.126158 8 H 0.065200 0.032828 -0.080382 -0.016318 0.004750 -0.032437 9 C -0.002291 0.007236 -0.004169 -0.001418 -0.000843 0.012332 10 H 0.000119 0.000409 -0.000176 0.000026 -0.000025 -0.076183 11 H 0.000065 0.000053 -0.000442 -0.000567 0.000061 -0.018488 12 H 0.000141 -0.000485 0.000628 0.000015 0.000018 -0.018816 13 C -0.034832 -0.028242 -0.076464 0.002236 -0.008266 0.003508 14 H 0.006988 -0.057527 0.018819 0.001309 -0.001932 0.003584 15 H 0.007043 -0.017613 -0.043500 0.001387 -0.011997 -0.000607 16 H -0.010180 -0.049046 -0.011823 -0.000497 0.000166 -0.000531 17 H 0.035062 0.003208 -0.064182 -0.015825 0.003844 0.296765 7 8 9 10 11 12 1 O 0.000326 0.065200 -0.002291 0.000119 0.000065 0.000141 2 C -0.026173 0.032828 0.007236 0.000409 0.000053 -0.000485 3 C 0.042694 -0.080382 -0.004169 -0.000176 -0.000442 0.000628 4 H 0.016971 -0.016318 -0.001418 0.000026 -0.000567 0.000015 5 H 0.000051 0.004750 -0.000843 -0.000025 0.000061 0.000018 6 C 0.126158 -0.032437 0.012332 -0.076183 -0.018488 -0.018816 7 O 8.704651 -0.109268 -0.066815 0.013360 -0.002908 -0.011839 8 H -0.109268 0.681792 0.004844 -0.000573 0.000541 0.000549 9 C -0.066815 0.004844 5.904520 0.431659 0.392289 0.395633 10 H 0.013360 -0.000573 0.431659 0.374813 0.001927 0.011146 11 H -0.002908 0.000541 0.392289 0.001927 0.373122 0.013123 12 H -0.011839 0.000549 0.395633 0.011146 0.013123 0.349512 13 C -0.003023 -0.023461 0.000106 0.000006 -0.000006 -0.000002 14 H 0.000616 -0.006807 0.000047 0.000000 -0.000007 -0.000004 15 H -0.000142 -0.004192 -0.000019 0.000000 0.000001 0.000001 16 H -0.000030 0.006980 -0.000001 0.000000 -0.000000 0.000000 17 H -0.044150 0.032879 -0.097299 -0.000590 -0.002683 -0.012081 13 14 15 16 17 1 O -0.034832 0.006988 0.007043 -0.010180 0.035062 2 C -0.028242 -0.057527 -0.017613 -0.049046 0.003208 3 C -0.076464 0.018819 -0.043500 -0.011823 -0.064182 4 H 0.002236 0.001309 0.001387 -0.000497 -0.015825 5 H -0.008266 -0.001932 -0.011997 0.000166 0.003844 6 C 0.003508 0.003584 -0.000607 -0.000531 0.296765 7 O -0.003023 0.000616 -0.000142 -0.000030 -0.044150 8 H -0.023461 -0.006807 -0.004192 0.006980 0.032879 9 C 0.000106 0.000047 -0.000019 -0.000001 -0.097299 10 H 0.000006 0.000000 0.000000 0.000000 -0.000590 11 H -0.000006 -0.000007 0.000001 -0.000000 -0.002683 12 H -0.000002 -0.000004 0.000001 0.000000 -0.012081 13 C 6.004277 0.414863 0.410081 0.422302 -0.001087 14 H 0.414863 0.365393 0.009564 0.010727 -0.003860 15 H 0.410081 0.009564 0.365068 0.015814 0.000250 16 H 0.422302 0.010727 0.015814 0.353744 0.000662 17 H -0.001087 -0.003860 0.000250 0.000662 0.741493 Mulliken charges: 1 1 O -0.631374 2 C 0.699735 3 C -0.453448 4 H 0.149753 5 H 0.136783 6 C 0.696902 7 O -0.640478 8 H 0.443075 9 C -0.975811 10 H 0.244081 11 H 0.243920 12 H 0.272461 13 C -1.081995 14 H 0.238227 15 H 0.268862 16 H 0.261715 17 H 0.127594 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.188299 2 C 0.699735 3 C -0.166913 6 C 0.824496 7 O -0.640478 9 C -0.215349 13 C -0.313192 Electronic spatial extent (au): = 1252.0114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7962 Y= -2.8053 Z= 1.6619 Tot= 4.2954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7814 YY= -48.3144 ZZ= -44.6714 XY= -0.2741 XZ= -2.2174 YZ= 0.9583 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8077 YY= -5.7253 ZZ= -2.0824 XY= -0.2741 XZ= -2.2174 YZ= 0.9583 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.4695 YYY= -40.2215 ZZZ= 15.9788 XYY= -0.1781 XXY= -20.1086 XXZ= 14.3150 XZZ= -7.1049 YZZ= -12.3899 YYZ= 2.8929 XYZ= -3.4737 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1152.7731 YYYY= -233.4898 ZZZZ= -167.6799 XXXY= 56.1164 XXXZ= 4.1298 YYYX= 58.6497 YYYZ= -2.9419 ZZZX= 15.3138 ZZZY= -6.3897 XXYY= -256.5463 XXZZ= -240.1260 YYZZ= -66.7219 XXYZ= 3.2221 YYXZ= -4.7327 ZZXY= 17.8947 N-N= 2.933523591275D+02 E-N=-1.397220123834D+03 KE= 3.453066290467D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.825 4.876 85.892 5.085 2.850 84.886 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000455 -0.000056806 0.000012466 2 6 0.000019804 0.000003646 0.000012524 3 6 0.000030215 -0.000021443 -0.000001247 4 1 0.000034079 -0.000043038 0.000025028 5 1 0.000042484 0.000026970 -0.000001964 6 6 -0.000031961 -0.000037131 -0.000023066 7 8 -0.000015103 -0.000068655 0.000042935 8 1 -0.000004362 -0.000042534 0.000025664 9 6 -0.000026420 -0.000007271 -0.000028828 10 1 0.000028969 0.000039917 0.000076330 11 1 -0.000103095 0.000134385 0.000003299 12 1 -0.000012492 0.000007568 -0.000012585 13 6 0.000043069 0.000028029 -0.000012646 14 1 0.000053274 0.000002767 -0.000015256 15 1 0.000048530 0.000059399 -0.000013700 16 1 -0.000008064 0.000020663 0.000002169 17 1 -0.000099382 -0.000046466 -0.000091125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134385 RMS 0.000043250 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt190 Step number 1 out of a maximum of 40 Point Number: 97 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 9.69206 # OF POINTS ALONG THE PATH = 190 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.193183 1.265721 0.188150 2 6 0 1.653557 0.060037 -0.236640 3 6 0 1.078618 -0.658924 -1.200614 4 1 0 0.202404 -0.304990 -1.726258 5 1 0 1.498038 -1.612238 -1.482303 6 6 0 -1.845876 0.504364 0.231628 7 8 0 -1.495548 1.397050 -0.506796 8 1 0 0.336915 1.467967 -0.230882 9 6 0 -3.239535 -0.007581 0.326180 10 1 0 -3.900642 0.519990 -0.355153 11 1 0 -3.233715 -1.076753 0.104469 12 1 0 -3.585948 0.096983 1.355979 13 6 0 2.877389 -0.348726 0.514444 14 1 0 2.656637 -0.409206 1.581055 15 1 0 3.244087 -1.311364 0.169063 16 1 0 3.659865 0.400308 0.385266 17 1 0 -1.099430 0.017362 0.882412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.358699 0.000000 3 C 2.376142 1.332931 0.000000 4 H 2.667159 2.111410 1.081352 0.000000 5 H 3.341556 2.091020 1.078920 1.856631 0.000000 6 C 3.133278 3.558474 3.457922 2.946833 4.312693 7 O 2.780193 3.431829 3.366711 2.695750 4.355340 8 H 0.974519 1.927653 2.452381 2.323278 3.521637 9 C 4.614038 4.925819 4.626208 4.018445 5.318847 10 H 5.176712 5.574471 5.186297 4.404033 5.912919 11 H 5.009153 5.029322 4.524825 3.969143 5.019370 12 H 5.056666 5.476333 5.372685 4.900345 6.068294 13 C 2.355728 1.492976 2.504640 3.489728 2.736068 14 H 2.624359 2.128467 3.207831 4.119762 3.489097 15 H 3.293621 2.138953 2.644040 3.722481 2.422028 16 H 2.621509 2.127868 3.209333 4.112179 3.494517 17 H 2.701199 2.972043 3.088730 2.933231 3.872249 6 7 8 9 10 6 C 0.000000 7 O 1.210325 0.000000 8 H 2.430436 1.854475 0.000000 9 C 1.487722 2.389211 3.908780 0.000000 10 H 2.136965 2.564509 4.344075 1.086098 0.000000 11 H 2.107653 3.084570 4.397438 1.091933 1.790428 12 H 2.111392 3.087050 4.448211 1.091523 1.790515 13 C 4.808012 4.818012 3.210902 6.129322 6.888583 14 H 4.788338 4.986213 3.491133 6.041595 6.900016 15 H 5.404489 5.500585 4.041818 6.615277 7.394309 16 H 5.508866 5.326119 3.544225 6.911699 7.597618 17 H 1.103572 1.997585 2.325246 2.211349 3.103383 11 12 13 14 15 11 H 0.000000 12 H 1.751571 0.000000 13 C 6.167957 6.533113 0.000000 14 H 6.109188 6.267117 1.090893 0.000000 15 H 6.482371 7.074008 1.086475 1.775587 0.000000 16 H 7.055636 7.316836 1.090874 1.758320 1.774665 17 H 2.521399 2.532464 4.010550 3.844230 4.597882 16 17 16 H 0.000000 17 H 4.800488 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2919496 1.0380191 0.9919125 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 293.1988044118 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.193183 1.265721 0.188150 2 C 2 1.9255 1.100 1.653557 0.060037 -0.236640 3 C 3 1.9255 1.100 1.078618 -0.658924 -1.200614 4 H 4 1.4430 1.100 0.202404 -0.304990 -1.726258 5 H 5 1.4430 1.100 1.498038 -1.612238 -1.482303 6 C 6 1.9255 1.100 -1.845876 0.504364 0.231628 7 O 7 1.7500 1.100 -1.495548 1.397050 -0.506796 8 H 8 1.4430 1.100 0.336915 1.467967 -0.230882 9 C 9 1.9255 1.100 -3.239535 -0.007581 0.326180 10 H 10 1.4430 1.100 -3.900642 0.519990 -0.355153 11 H 11 1.4430 1.100 -3.233715 -1.076753 0.104469 12 H 12 1.4430 1.100 -3.585948 0.096983 1.355979 13 C 13 1.9255 1.100 2.877389 -0.348726 0.514444 14 H 14 1.4430 1.100 2.656637 -0.409206 1.581055 15 H 15 1.4430 1.100 3.244087 -1.311364 0.169063 16 H 16 1.4430 1.100 3.659865 0.400308 0.385266 17 H 17 1.4430 1.100 -1.099430 0.017362 0.882412 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.71D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000025 -0.002856 0.001077 Rot= 1.000000 -0.000165 0.000219 -0.000137 Ang= -0.04 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6143283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1413. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1413 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1146. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1426 918. Error on total polarization charges = 0.01204 SCF Done: E(RM062X) = -346.967774077 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.82406762D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.65101 -19.64132 -10.64843 -10.59967 -10.54693 Alpha occ. eigenvalues -- -10.53099 -10.51248 -1.19960 -1.17301 -0.87522 Alpha occ. eigenvalues -- -0.85954 -0.78547 -0.68030 -0.67123 -0.58513 Alpha occ. eigenvalues -- -0.56086 -0.53926 -0.53315 -0.52425 -0.50889 Alpha occ. eigenvalues -- -0.47286 -0.46012 -0.45003 -0.43865 -0.43348 Alpha occ. eigenvalues -- -0.42275 -0.35533 -0.28779 Alpha virt. eigenvalues -- -0.00048 0.01313 0.02916 0.03840 0.03950 Alpha virt. eigenvalues -- 0.05299 0.05828 0.07157 0.07331 0.07933 Alpha virt. eigenvalues -- 0.08977 0.09324 0.10202 0.10914 0.11762 Alpha virt. eigenvalues -- 0.12350 0.14000 0.14258 0.15232 0.15510 Alpha virt. eigenvalues -- 0.16356 0.17263 0.17475 0.17764 0.19092 Alpha virt. eigenvalues -- 0.19367 0.20991 0.21795 0.22682 0.23106 Alpha virt. eigenvalues -- 0.23457 0.24147 0.25184 0.25626 0.25865 Alpha virt. eigenvalues -- 0.26323 0.26526 0.26914 0.27336 0.27735 Alpha virt. eigenvalues -- 0.28099 0.28930 0.29312 0.29605 0.30086 Alpha virt. eigenvalues -- 0.30832 0.31437 0.31644 0.32412 0.32783 Alpha virt. eigenvalues -- 0.33278 0.33997 0.34215 0.34664 0.34776 Alpha virt. eigenvalues -- 0.35258 0.36440 0.37462 0.37753 0.38677 Alpha virt. eigenvalues -- 0.39357 0.39528 0.39954 0.41342 0.41649 Alpha virt. eigenvalues -- 0.42081 0.42529 0.43073 0.43354 0.43748 Alpha virt. eigenvalues -- 0.44654 0.45318 0.46233 0.46368 0.47504 Alpha virt. eigenvalues -- 0.48318 0.48664 0.49082 0.50314 0.51496 Alpha virt. eigenvalues -- 0.51712 0.52681 0.53687 0.54524 0.54858 Alpha virt. eigenvalues -- 0.55828 0.56861 0.57652 0.57749 0.58092 Alpha virt. eigenvalues -- 0.60441 0.61436 0.62377 0.63372 0.63896 Alpha virt. eigenvalues -- 0.64934 0.65416 0.66124 0.66957 0.68438 Alpha virt. eigenvalues -- 0.69376 0.69981 0.70592 0.71723 0.72212 Alpha virt. eigenvalues -- 0.72634 0.73745 0.73990 0.74841 0.75081 Alpha virt. eigenvalues -- 0.75408 0.76839 0.77327 0.77580 0.78849 Alpha virt. eigenvalues -- 0.79653 0.79839 0.81359 0.83031 0.83396 Alpha virt. eigenvalues -- 0.83853 0.85060 0.86048 0.88722 0.90585 Alpha virt. eigenvalues -- 0.91805 0.94192 0.96056 0.96976 0.98489 Alpha virt. eigenvalues -- 0.99790 1.00506 1.00905 1.02007 1.03808 Alpha virt. eigenvalues -- 1.04921 1.06760 1.07111 1.08074 1.09302 Alpha virt. eigenvalues -- 1.10515 1.11725 1.12925 1.14777 1.15204 Alpha virt. eigenvalues -- 1.18653 1.19361 1.21492 1.22386 1.23409 Alpha virt. eigenvalues -- 1.24703 1.25091 1.26225 1.26855 1.27320 Alpha virt. eigenvalues -- 1.28997 1.30216 1.31259 1.33428 1.33530 Alpha virt. eigenvalues -- 1.34814 1.36880 1.38674 1.39824 1.40477 Alpha virt. eigenvalues -- 1.41681 1.44029 1.46330 1.49267 1.51803 Alpha virt. eigenvalues -- 1.54240 1.54786 1.56218 1.58434 1.59231 Alpha virt. eigenvalues -- 1.61367 1.63075 1.63364 1.64392 1.64739 Alpha virt. eigenvalues -- 1.65753 1.66110 1.68330 1.68773 1.70605 Alpha virt. eigenvalues -- 1.72681 1.76468 1.81609 1.83648 1.85099 Alpha virt. eigenvalues -- 1.85565 1.87814 1.88961 1.90628 1.93131 Alpha virt. eigenvalues -- 1.94288 2.00182 2.02276 2.06391 2.08202 Alpha virt. eigenvalues -- 2.09892 2.12016 2.14038 2.18102 2.19269 Alpha virt. eigenvalues -- 2.19962 2.22631 2.27606 2.30168 2.31129 Alpha virt. eigenvalues -- 2.35660 2.41535 2.44611 2.48243 2.52301 Alpha virt. eigenvalues -- 2.54943 2.58198 2.63591 2.67820 2.70273 Alpha virt. eigenvalues -- 2.71183 2.74026 2.75381 2.79204 2.79994 Alpha virt. eigenvalues -- 2.81709 2.82896 2.83830 2.85546 2.87100 Alpha virt. eigenvalues -- 2.87707 2.89268 2.90323 2.91655 2.93168 Alpha virt. eigenvalues -- 2.94353 2.94710 2.96846 2.98596 3.00428 Alpha virt. eigenvalues -- 3.01956 3.04289 3.04755 3.05075 3.05351 Alpha virt. eigenvalues -- 3.05575 3.08209 3.10529 3.10989 3.11510 Alpha virt. eigenvalues -- 3.13767 3.15402 3.16404 3.21337 3.22787 Alpha virt. eigenvalues -- 3.23800 3.24238 3.26105 3.27013 3.28737 Alpha virt. eigenvalues -- 3.31095 3.31806 3.32648 3.33448 3.36526 Alpha virt. eigenvalues -- 3.37329 3.39118 3.40463 3.42623 3.44910 Alpha virt. eigenvalues -- 3.46016 3.47685 3.48365 3.50220 3.51424 Alpha virt. eigenvalues -- 3.51626 3.52801 3.53902 3.54591 3.54947 Alpha virt. eigenvalues -- 3.55935 3.59871 3.61837 3.64902 3.66067 Alpha virt. eigenvalues -- 3.68220 3.69789 3.70957 3.72762 3.73346 Alpha virt. eigenvalues -- 3.74080 3.78138 3.78751 3.85607 3.87210 Alpha virt. eigenvalues -- 3.88682 3.90025 3.90306 3.92083 3.93625 Alpha virt. eigenvalues -- 3.96365 3.96761 3.98781 3.99105 4.01561 Alpha virt. eigenvalues -- 4.02418 4.03837 4.07248 4.09198 4.09603 Alpha virt. eigenvalues -- 4.10059 4.11973 4.12873 4.13288 4.14265 Alpha virt. eigenvalues -- 4.16880 4.17878 4.19332 4.20972 4.21439 Alpha virt. eigenvalues -- 4.24573 4.25308 4.28180 4.28754 4.35120 Alpha virt. eigenvalues -- 4.35498 4.37233 4.37609 4.43217 4.45811 Alpha virt. eigenvalues -- 4.47787 4.51838 4.54033 4.60317 4.61334 Alpha virt. eigenvalues -- 4.64230 4.65803 4.66389 4.67765 4.68611 Alpha virt. eigenvalues -- 4.71614 4.75671 4.77633 4.82048 4.83154 Alpha virt. eigenvalues -- 4.89929 4.92368 4.96380 4.97465 5.00863 Alpha virt. eigenvalues -- 5.04988 5.06265 5.09426 5.09974 5.12736 Alpha virt. eigenvalues -- 5.16018 5.19441 5.22578 5.23599 5.26598 Alpha virt. eigenvalues -- 5.28257 5.30683 5.31389 5.34579 5.34841 Alpha virt. eigenvalues -- 5.38314 5.40483 5.40577 5.45951 5.49081 Alpha virt. eigenvalues -- 5.51078 5.52062 5.57002 5.58473 5.60733 Alpha virt. eigenvalues -- 5.63823 5.67628 5.68893 5.69339 5.72978 Alpha virt. eigenvalues -- 5.86267 5.93396 6.12864 6.20424 6.26628 Alpha virt. eigenvalues -- 6.40372 6.45429 6.54154 6.67592 6.73931 Alpha virt. eigenvalues -- 6.81841 6.83730 6.84860 6.87303 6.93978 Alpha virt. eigenvalues -- 7.12265 7.22423 7.25967 7.52162 7.65855 Alpha virt. eigenvalues -- 23.18987 23.61610 23.71847 23.79786 23.90283 Alpha virt. eigenvalues -- 44.38620 44.58645 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.707106 -0.049514 -0.054949 -0.001267 -0.003704 -0.032096 2 C -0.049514 5.760323 -0.104189 -0.165332 -0.046425 0.041365 3 C -0.054949 -0.104189 5.825068 0.511184 0.462252 0.031864 4 H -0.001267 -0.165332 0.511184 0.566220 -0.053117 0.006454 5 H -0.003704 -0.046425 0.462252 -0.053117 0.525798 -0.007338 6 C -0.032096 0.041365 0.031864 0.006454 -0.007338 4.960903 7 O 0.000247 -0.026154 0.042102 0.017398 0.000069 0.128068 8 H 0.064218 0.031701 -0.079130 -0.016517 0.004730 -0.032787 9 C -0.002219 0.006895 -0.003732 -0.001411 -0.000810 0.015344 10 H 0.000117 0.000418 -0.000166 0.000010 -0.000025 -0.077364 11 H 0.000070 0.000040 -0.000471 -0.000556 0.000062 -0.018285 12 H 0.000129 -0.000469 0.000618 0.000018 0.000017 -0.018844 13 C -0.034743 -0.029763 -0.076465 0.002161 -0.008227 0.003547 14 H 0.006813 -0.057190 0.018417 0.001292 -0.001897 0.003521 15 H 0.007116 -0.017900 -0.043198 0.001424 -0.012047 -0.000565 16 H -0.010143 -0.049020 -0.011697 -0.000499 0.000152 -0.000523 17 H 0.034385 0.004212 -0.064104 -0.016033 0.003774 0.297025 7 8 9 10 11 12 1 O 0.000247 0.064218 -0.002219 0.000117 0.000070 0.000129 2 C -0.026154 0.031701 0.006895 0.000418 0.000040 -0.000469 3 C 0.042102 -0.079130 -0.003732 -0.000166 -0.000471 0.000618 4 H 0.017398 -0.016517 -0.001411 0.000010 -0.000556 0.000018 5 H 0.000069 0.004730 -0.000810 -0.000025 0.000062 0.000017 6 C 0.128068 -0.032787 0.015344 -0.077364 -0.018285 -0.018844 7 O 8.705156 -0.110411 -0.067964 0.014122 -0.003102 -0.011769 8 H -0.110411 0.682987 0.004723 -0.000637 0.000563 0.000564 9 C -0.067964 0.004723 5.900424 0.431951 0.392677 0.396117 10 H 0.014122 -0.000637 0.431951 0.376246 0.001618 0.010856 11 H -0.003102 0.000563 0.392677 0.001618 0.372507 0.013221 12 H -0.011769 0.000564 0.396117 0.010856 0.013221 0.349337 13 C -0.003140 -0.023603 0.000123 0.000007 -0.000005 -0.000003 14 H 0.000606 -0.006676 0.000048 0.000000 -0.000007 -0.000003 15 H -0.000130 -0.004267 -0.000018 0.000000 0.000001 0.000001 16 H -0.000034 0.006996 -0.000001 0.000000 0.000000 0.000000 17 H -0.044536 0.033093 -0.096092 -0.000371 -0.002959 -0.012180 13 14 15 16 17 1 O -0.034743 0.006813 0.007116 -0.010143 0.034385 2 C -0.029763 -0.057190 -0.017900 -0.049020 0.004212 3 C -0.076465 0.018417 -0.043198 -0.011697 -0.064104 4 H 0.002161 0.001292 0.001424 -0.000499 -0.016033 5 H -0.008227 -0.001897 -0.012047 0.000152 0.003774 6 C 0.003547 0.003521 -0.000565 -0.000523 0.297025 7 O -0.003140 0.000606 -0.000130 -0.000034 -0.044536 8 H -0.023603 -0.006676 -0.004267 0.006996 0.033093 9 C 0.000123 0.000048 -0.000018 -0.000001 -0.096092 10 H 0.000007 0.000000 0.000000 0.000000 -0.000371 11 H -0.000005 -0.000007 0.000001 0.000000 -0.002959 12 H -0.000003 -0.000003 0.000001 0.000000 -0.012180 13 C 6.006671 0.414884 0.410257 0.422130 -0.001130 14 H 0.414884 0.365017 0.009676 0.010877 -0.003765 15 H 0.410257 0.009676 0.364864 0.015750 0.000216 16 H 0.422130 0.010877 0.015750 0.353553 0.000653 17 H -0.001130 -0.003765 0.000216 0.000653 0.743278 Mulliken charges: 1 1 O -0.631567 2 C 0.701002 3 C -0.453403 4 H 0.148570 5 H 0.136737 6 C 0.699709 7 O -0.640528 8 H 0.444453 9 C -0.976054 10 H 0.243218 11 H 0.244625 12 H 0.272391 13 C -1.082702 14 H 0.238389 15 H 0.268819 16 H 0.261806 17 H 0.124533 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.187113 2 C 0.701002 3 C -0.168095 6 C 0.824242 7 O -0.640528 9 C -0.215821 13 C -0.313687 Electronic spatial extent (au): = 1255.6843 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8160 Y= -2.8008 Z= 1.6502 Tot= 4.3009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.6534 YY= -48.3132 ZZ= -44.6858 XY= -0.2669 XZ= -2.2201 YZ= 0.9527 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8974 YY= -5.7624 ZZ= -2.1350 XY= -0.2669 XZ= -2.2201 YZ= 0.9527 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.7326 YYY= -39.9578 ZZZ= 15.9024 XYY= -0.2092 XXY= -19.9966 XXZ= 14.2699 XZZ= -7.1153 YZZ= -12.3687 YYZ= 2.8512 XYZ= -3.4450 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1158.1046 YYYY= -232.3165 ZZZZ= -167.3772 XXXY= 56.3549 XXXZ= 4.1683 YYYX= 59.0667 YYYZ= -3.2595 ZZZX= 15.3757 ZZZY= -6.6832 XXYY= -257.1165 XXZZ= -241.1965 YYZZ= -66.4400 XXYZ= 3.1409 YYXZ= -4.6575 ZZXY= 17.9516 N-N= 2.931988044118D+02 E-N=-1.396914248137D+03 KE= 3.453065012943D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.855 4.860 85.884 5.018 2.897 84.847 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000934 -0.000053348 0.000013105 2 6 0.000020290 0.000003395 0.000013610 3 6 0.000025652 -0.000020433 -0.000002065 4 1 0.000033983 -0.000042106 0.000027039 5 1 0.000038211 0.000026040 -0.000001518 6 6 -0.000027863 -0.000033066 -0.000022830 7 8 -0.000015853 -0.000068762 0.000046193 8 1 -0.000002972 -0.000040640 0.000025289 9 6 -0.000021726 -0.000008424 -0.000030441 10 1 0.000030294 0.000036823 0.000071844 11 1 -0.000096926 0.000129687 0.000001444 12 1 -0.000012552 0.000005867 -0.000011780 13 6 0.000038139 0.000029297 -0.000014165 14 1 0.000051238 0.000003924 -0.000014760 15 1 0.000045000 0.000056065 -0.000014363 16 1 -0.000009054 0.000018685 0.000000988 17 1 -0.000096794 -0.000043004 -0.000087588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129687 RMS 0.000041499 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt191 Step number 1 out of a maximum of 40 Point Number: 98 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09985 NET REACTION COORDINATE UP TO THIS POINT = 9.79192 # OF POINTS ALONG THE PATH = 191 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.190866 1.260079 0.193712 2 6 0 1.657833 0.058288 -0.234714 3 6 0 1.085370 -0.662029 -1.199150 4 1 0 0.205802 -0.312341 -1.722069 5 1 0 1.510116 -1.612038 -1.483986 6 6 0 -1.851497 0.497634 0.228614 7 8 0 -1.496054 1.391698 -0.505708 8 1 0 0.333828 1.459396 -0.225324 9 6 0 -3.249652 -0.001267 0.326436 10 1 0 -3.908462 0.536727 -0.348954 11 1 0 -3.255605 -1.069189 0.098919 12 1 0 -3.590423 0.101135 1.358347 13 6 0 2.885798 -0.344514 0.512868 14 1 0 2.667697 -0.408972 1.579783 15 1 0 3.257920 -1.303956 0.164423 16 1 0 3.663195 0.409824 0.383877 17 1 0 -1.106731 -0.000476 0.872926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.358643 0.000000 3 C 2.376067 1.332932 0.000000 4 H 2.667034 2.111394 1.081372 0.000000 5 H 3.341504 2.091050 1.078915 1.856645 0.000000 6 C 3.136641 3.566945 3.465331 2.948509 4.322517 7 O 2.779578 3.434884 3.370817 2.698073 4.360793 8 H 0.974593 1.927740 2.452263 2.322861 3.521589 9 C 4.618096 4.939822 4.642891 4.029058 5.341123 10 H 5.178887 5.587987 5.205594 4.419676 5.938558 11 H 5.020516 5.052167 4.549157 3.983737 5.050977 12 H 5.055715 5.484876 5.383888 4.906246 6.085172 13 C 2.355712 1.492992 2.504669 3.489750 2.736155 14 H 2.624491 2.128510 3.207845 4.119768 3.489132 15 H 3.293607 2.138995 2.644122 3.722577 2.422187 16 H 2.621356 2.127842 3.209366 4.112189 3.494652 17 H 2.707265 2.978780 3.088116 2.924722 3.872990 6 7 8 9 10 6 C 0.000000 7 O 1.210339 0.000000 8 H 2.430369 1.852476 0.000000 9 C 1.487719 2.389125 3.908875 0.000000 10 H 2.136871 2.564227 4.343228 1.086103 0.000000 11 H 2.107907 3.085054 4.402602 1.091905 1.790469 12 H 2.111248 3.086524 4.444393 1.091536 1.790465 13 C 4.819957 4.822091 3.211164 6.147872 6.905165 14 H 4.803197 4.992846 3.492299 6.062353 6.918109 15 H 5.418117 5.505988 4.042070 6.638656 7.416786 16 H 5.517576 5.326659 3.543644 6.925298 7.608097 17 H 1.103597 1.997586 2.326497 2.211507 3.103429 11 12 13 14 15 11 H 0.000000 12 H 1.751548 0.000000 13 C 6.197850 6.546364 0.000000 14 H 6.141201 6.282779 1.090886 0.000000 15 H 6.518084 7.092217 1.086470 1.775557 0.000000 16 H 7.080853 7.325289 1.090876 1.758304 1.774669 17 H 2.521685 2.532723 4.023468 3.861712 4.609904 16 17 16 H 0.000000 17 H 4.812453 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3228956 1.0333999 0.9879732 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 293.0485564669 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.190866 1.260079 0.193712 2 C 2 1.9255 1.100 1.657833 0.058288 -0.234714 3 C 3 1.9255 1.100 1.085370 -0.662029 -1.199150 4 H 4 1.4430 1.100 0.205802 -0.312341 -1.722069 5 H 5 1.4430 1.100 1.510116 -1.612038 -1.483986 6 C 6 1.9255 1.100 -1.851497 0.497634 0.228614 7 O 7 1.7500 1.100 -1.496054 1.391698 -0.505708 8 H 8 1.4430 1.100 0.333828 1.459396 -0.225324 9 C 9 1.9255 1.100 -3.249652 -0.001267 0.326436 10 H 10 1.4430 1.100 -3.908462 0.536727 -0.348954 11 H 11 1.4430 1.100 -3.255605 -1.069189 0.098919 12 H 12 1.4430 1.100 -3.590423 0.101135 1.358347 13 C 13 1.9255 1.100 2.885798 -0.344514 0.512868 14 H 14 1.4430 1.100 2.667697 -0.408972 1.579783 15 H 15 1.4430 1.100 3.257920 -1.303956 0.164423 16 H 16 1.4430 1.100 3.663195 0.409824 0.383877 17 H 17 1.4430 1.100 -1.106731 -0.000476 0.872926 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.71D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000048 -0.002842 0.001154 Rot= 1.000000 -0.000226 0.000218 -0.000136 Ang= -0.04 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6177675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1430. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1432 950. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1430. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1422 928. Error on total polarization charges = 0.01205 SCF Done: E(RM062X) = -346.967795799 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.82438430D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.65113 -19.64122 -10.64853 -10.59963 -10.54698 Alpha occ. eigenvalues -- -10.53096 -10.51243 -1.19970 -1.17294 -0.87517 Alpha occ. eigenvalues -- -0.85959 -0.78543 -0.68038 -0.67121 -0.58520 Alpha occ. eigenvalues -- -0.56084 -0.53917 -0.53322 -0.52434 -0.50886 Alpha occ. eigenvalues -- -0.47291 -0.46008 -0.45007 -0.43852 -0.43352 Alpha occ. eigenvalues -- -0.42279 -0.35543 -0.28772 Alpha virt. eigenvalues -- -0.00055 0.01313 0.02915 0.03843 0.03955 Alpha virt. eigenvalues -- 0.05286 0.05834 0.07171 0.07330 0.07923 Alpha virt. eigenvalues -- 0.08974 0.09344 0.10206 0.10899 0.11732 Alpha virt. eigenvalues -- 0.12358 0.13992 0.14271 0.15214 0.15510 Alpha virt. eigenvalues -- 0.16364 0.17268 0.17479 0.17805 0.19065 Alpha virt. eigenvalues -- 0.19383 0.20972 0.21835 0.22668 0.23083 Alpha virt. eigenvalues -- 0.23472 0.24159 0.25180 0.25625 0.25861 Alpha virt. eigenvalues -- 0.26296 0.26538 0.26905 0.27341 0.27730 Alpha virt. eigenvalues -- 0.28108 0.28933 0.29304 0.29601 0.30067 Alpha virt. eigenvalues -- 0.30830 0.31444 0.31667 0.32393 0.32742 Alpha virt. eigenvalues -- 0.33275 0.33977 0.34208 0.34649 0.34750 Alpha virt. eigenvalues -- 0.35269 0.36464 0.37412 0.37765 0.38676 Alpha virt. eigenvalues -- 0.39317 0.39535 0.39946 0.41314 0.41618 Alpha virt. eigenvalues -- 0.42105 0.42499 0.43030 0.43338 0.43747 Alpha virt. eigenvalues -- 0.44674 0.45362 0.46191 0.46324 0.47564 Alpha virt. eigenvalues -- 0.48340 0.48683 0.49101 0.50357 0.51505 Alpha virt. eigenvalues -- 0.51686 0.52669 0.53665 0.54521 0.54829 Alpha virt. eigenvalues -- 0.55859 0.56843 0.57578 0.57754 0.58073 Alpha virt. eigenvalues -- 0.60407 0.61441 0.62381 0.63355 0.63951 Alpha virt. eigenvalues -- 0.64897 0.65395 0.66112 0.66965 0.68398 Alpha virt. eigenvalues -- 0.69372 0.69989 0.70606 0.71715 0.72252 Alpha virt. eigenvalues -- 0.72621 0.73765 0.73948 0.74836 0.75085 Alpha virt. eigenvalues -- 0.75386 0.76794 0.77278 0.77611 0.78858 Alpha virt. eigenvalues -- 0.79619 0.79817 0.81389 0.83037 0.83369 Alpha virt. eigenvalues -- 0.83895 0.85081 0.86088 0.88790 0.90574 Alpha virt. eigenvalues -- 0.91830 0.94186 0.96032 0.96948 0.98519 Alpha virt. eigenvalues -- 0.99781 1.00523 1.00868 1.01903 1.03743 Alpha virt. eigenvalues -- 1.04914 1.06749 1.07103 1.08055 1.09303 Alpha virt. eigenvalues -- 1.10479 1.11768 1.12898 1.14753 1.15144 Alpha virt. eigenvalues -- 1.18670 1.19271 1.21462 1.22380 1.23373 Alpha virt. eigenvalues -- 1.24751 1.25091 1.26184 1.26900 1.27315 Alpha virt. eigenvalues -- 1.28962 1.30162 1.31247 1.33400 1.33437 Alpha virt. eigenvalues -- 1.34765 1.36910 1.38655 1.39829 1.40358 Alpha virt. eigenvalues -- 1.41615 1.43930 1.46320 1.49286 1.51772 Alpha virt. eigenvalues -- 1.54217 1.54780 1.56227 1.58494 1.59288 Alpha virt. eigenvalues -- 1.61382 1.63028 1.63364 1.64391 1.64768 Alpha virt. eigenvalues -- 1.65711 1.66056 1.68300 1.68761 1.70661 Alpha virt. eigenvalues -- 1.72689 1.76477 1.81607 1.83663 1.84927 Alpha virt. eigenvalues -- 1.85561 1.87829 1.88923 1.90620 1.93057 Alpha virt. eigenvalues -- 1.94247 2.00222 2.02284 2.06428 2.08222 Alpha virt. eigenvalues -- 2.09827 2.11943 2.13982 2.18030 2.19314 Alpha virt. eigenvalues -- 2.19969 2.22592 2.27529 2.30215 2.31124 Alpha virt. eigenvalues -- 2.35710 2.41539 2.44639 2.48257 2.52363 Alpha virt. eigenvalues -- 2.54932 2.58194 2.63578 2.67875 2.70235 Alpha virt. eigenvalues -- 2.71146 2.74025 2.75359 2.79197 2.79988 Alpha virt. eigenvalues -- 2.81730 2.82909 2.83786 2.85500 2.87102 Alpha virt. eigenvalues -- 2.87731 2.89245 2.90383 2.91667 2.93151 Alpha virt. eigenvalues -- 2.94305 2.94669 2.96776 2.98591 3.00436 Alpha virt. eigenvalues -- 3.01984 3.04189 3.04755 3.05075 3.05356 Alpha virt. eigenvalues -- 3.05593 3.08207 3.10413 3.10856 3.11520 Alpha virt. eigenvalues -- 3.13788 3.15345 3.16401 3.21240 3.22743 Alpha virt. eigenvalues -- 3.23714 3.24238 3.26094 3.27052 3.28746 Alpha virt. eigenvalues -- 3.31050 3.31760 3.32638 3.33391 3.36542 Alpha virt. eigenvalues -- 3.37296 3.38977 3.40436 3.42535 3.44873 Alpha virt. eigenvalues -- 3.45995 3.47693 3.48349 3.50186 3.51399 Alpha virt. eigenvalues -- 3.51616 3.52806 3.53876 3.54568 3.54905 Alpha virt. eigenvalues -- 3.55905 3.59841 3.61845 3.64864 3.66096 Alpha virt. eigenvalues -- 3.68225 3.69782 3.70998 3.72770 3.73315 Alpha virt. eigenvalues -- 3.74163 3.78202 3.78787 3.85598 3.87168 Alpha virt. eigenvalues -- 3.88694 3.90033 3.90281 3.92064 3.93524 Alpha virt. eigenvalues -- 3.96286 3.96785 3.98768 3.99076 4.01552 Alpha virt. eigenvalues -- 4.02267 4.03818 4.07242 4.09194 4.09592 Alpha virt. eigenvalues -- 4.10032 4.11974 4.12845 4.13277 4.14202 Alpha virt. eigenvalues -- 4.16874 4.17846 4.19321 4.20993 4.21448 Alpha virt. eigenvalues -- 4.24478 4.25299 4.28250 4.28712 4.35121 Alpha virt. eigenvalues -- 4.35461 4.37211 4.37580 4.43191 4.45831 Alpha virt. eigenvalues -- 4.47781 4.51834 4.54037 4.60352 4.61349 Alpha virt. eigenvalues -- 4.64188 4.65817 4.66379 4.67740 4.68553 Alpha virt. eigenvalues -- 4.71612 4.75672 4.77663 4.82056 4.83126 Alpha virt. eigenvalues -- 4.89953 4.92356 4.96354 4.97448 5.00871 Alpha virt. eigenvalues -- 5.05010 5.06240 5.09406 5.09962 5.12731 Alpha virt. eigenvalues -- 5.16005 5.19419 5.22575 5.23595 5.26657 Alpha virt. eigenvalues -- 5.28276 5.30671 5.31375 5.34587 5.34819 Alpha virt. eigenvalues -- 5.38288 5.40491 5.40545 5.46006 5.49104 Alpha virt. eigenvalues -- 5.51108 5.52078 5.56972 5.58492 5.60677 Alpha virt. eigenvalues -- 5.63812 5.67626 5.68894 5.69324 5.72992 Alpha virt. eigenvalues -- 5.86281 5.93435 6.12815 6.20414 6.26668 Alpha virt. eigenvalues -- 6.40389 6.45471 6.54124 6.67571 6.73936 Alpha virt. eigenvalues -- 6.81849 6.83735 6.84761 6.87281 6.93962 Alpha virt. eigenvalues -- 7.12292 7.22406 7.26023 7.52276 7.65916 Alpha virt. eigenvalues -- 23.18965 23.61565 23.71829 23.79757 23.90281 Alpha virt. eigenvalues -- 44.38539 44.58669 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.706791 -0.046653 -0.056088 -0.001291 -0.003626 -0.031675 2 C -0.046653 5.748801 -0.093837 -0.164938 -0.046578 0.040134 3 C -0.056088 -0.093837 5.813958 0.510783 0.462688 0.032495 4 H -0.001291 -0.164938 0.510783 0.567564 -0.053282 0.006390 5 H -0.003626 -0.046578 0.462688 -0.053282 0.525657 -0.007301 6 C -0.031675 0.040134 0.032495 0.006390 -0.007301 4.954489 7 O 0.000171 -0.026061 0.041434 0.017849 0.000083 0.130013 8 H 0.063222 0.030598 -0.077894 -0.016670 0.004711 -0.033033 9 C -0.002143 0.006560 -0.003325 -0.001422 -0.000776 0.018324 10 H 0.000115 0.000425 -0.000155 -0.000006 -0.000025 -0.078474 11 H 0.000075 0.000029 -0.000497 -0.000542 0.000063 -0.018133 12 H 0.000117 -0.000453 0.000607 0.000021 0.000016 -0.018884 13 C -0.034626 -0.031375 -0.076387 0.002082 -0.008170 0.003564 14 H 0.006635 -0.056862 0.018018 0.001271 -0.001865 0.003453 15 H 0.007194 -0.018192 -0.042885 0.001462 -0.012096 -0.000524 16 H -0.010110 -0.049000 -0.011571 -0.000499 0.000139 -0.000513 17 H 0.033671 0.005210 -0.063981 -0.016194 0.003699 0.297390 7 8 9 10 11 12 1 O 0.000171 0.063222 -0.002143 0.000115 0.000075 0.000117 2 C -0.026061 0.030598 0.006560 0.000425 0.000029 -0.000453 3 C 0.041434 -0.077894 -0.003325 -0.000155 -0.000497 0.000607 4 H 0.017849 -0.016670 -0.001422 -0.000006 -0.000542 0.000021 5 H 0.000083 0.004711 -0.000776 -0.000025 0.000063 0.000016 6 C 0.130013 -0.033033 0.018324 -0.078474 -0.018133 -0.018884 7 O 8.705660 -0.111592 -0.069139 0.014864 -0.003284 -0.011688 8 H -0.111592 0.684118 0.004625 -0.000702 0.000583 0.000577 9 C -0.069139 0.004625 5.896276 0.432110 0.393152 0.396561 10 H 0.014864 -0.000702 0.432110 0.377694 0.001321 0.010592 11 H -0.003284 0.000583 0.393152 0.001321 0.371904 0.013311 12 H -0.011688 0.000577 0.396561 0.010592 0.013311 0.349158 13 C -0.003246 -0.023752 0.000138 0.000007 -0.000005 -0.000004 14 H 0.000595 -0.006540 0.000047 0.000001 -0.000007 -0.000003 15 H -0.000118 -0.004343 -0.000018 0.000000 0.000001 0.000001 16 H -0.000038 0.007011 -0.000001 0.000000 0.000000 0.000000 17 H -0.044942 0.033207 -0.094811 -0.000130 -0.003250 -0.012250 13 14 15 16 17 1 O -0.034626 0.006635 0.007194 -0.010110 0.033671 2 C -0.031375 -0.056862 -0.018192 -0.049000 0.005210 3 C -0.076387 0.018018 -0.042885 -0.011571 -0.063981 4 H 0.002082 0.001271 0.001462 -0.000499 -0.016194 5 H -0.008170 -0.001865 -0.012096 0.000139 0.003699 6 C 0.003564 0.003453 -0.000524 -0.000513 0.297390 7 O -0.003246 0.000595 -0.000118 -0.000038 -0.044942 8 H -0.023752 -0.006540 -0.004343 0.007011 0.033207 9 C 0.000138 0.000047 -0.000018 -0.000001 -0.094811 10 H 0.000007 0.000001 0.000000 0.000000 -0.000130 11 H -0.000005 -0.000007 0.000001 0.000000 -0.003250 12 H -0.000004 -0.000003 0.000001 0.000000 -0.012250 13 C 6.008980 0.414905 0.410436 0.421968 -0.001164 14 H 0.414905 0.364654 0.009786 0.011028 -0.003665 15 H 0.410436 0.009786 0.364664 0.015682 0.000182 16 H 0.421968 0.011028 0.015682 0.353360 0.000644 17 H -0.001164 -0.003665 0.000182 0.000644 0.744793 Mulliken charges: 1 1 O -0.631780 2 C 0.702190 3 C -0.453361 4 H 0.147423 5 H 0.136664 6 C 0.702283 7 O -0.640561 8 H 0.445875 9 C -0.976159 10 H 0.242364 11 H 0.245279 12 H 0.272321 13 C -1.083350 14 H 0.238551 15 H 0.268769 16 H 0.261901 17 H 0.121591 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.185905 2 C 0.702190 3 C -0.169274 6 C 0.823874 7 O -0.640561 9 C -0.216195 13 C -0.314130 Electronic spatial extent (au): = 1259.3164 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8360 Y= -2.7968 Z= 1.6377 Tot= 4.3066 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5251 YY= -48.3127 ZZ= -44.6997 XY= -0.2588 XZ= -2.2217 YZ= 0.9463 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9874 YY= -5.8002 ZZ= -2.1872 XY= -0.2588 XZ= -2.2217 YZ= 0.9463 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.9967 YYY= -39.6968 ZZZ= 15.8161 XYY= -0.2404 XXY= -19.8862 XXZ= 14.2159 XZZ= -7.1273 YZZ= -12.3475 YYZ= 2.8052 XYZ= -3.4153 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.3891 YYYY= -231.1731 ZZZZ= -167.0338 XXXY= 56.5812 XXXZ= 4.1967 YYYX= 59.4703 YYYZ= -3.5890 ZZZX= 15.4311 ZZZY= -6.9894 XXYY= -257.6894 XXZZ= -242.2465 YYZZ= -66.1538 XXYZ= 3.0519 YYXZ= -4.5811 ZZXY= 18.0030 N-N= 2.930485564669D+02 E-N=-1.396614985417D+03 KE= 3.453063729665D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.887 4.846 85.880 4.953 2.944 84.802 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000251 -0.000047352 0.000014182 2 6 0.000020847 0.000002048 0.000014278 3 6 0.000021507 -0.000018556 -0.000002578 4 1 0.000033853 -0.000040500 0.000028503 5 1 0.000035098 0.000023036 -0.000001773 6 6 -0.000027089 -0.000030157 -0.000021575 7 8 -0.000015778 -0.000069085 0.000049340 8 1 -0.000000931 -0.000039017 0.000025078 9 6 -0.000018384 -0.000012076 -0.000033638 10 1 0.000034823 0.000032272 0.000071581 11 1 -0.000090805 0.000131208 0.000001651 12 1 -0.000011590 0.000003506 -0.000012394 13 6 0.000033412 0.000030443 -0.000016182 14 1 0.000048574 0.000004559 -0.000013179 15 1 0.000042529 0.000051092 -0.000015368 16 1 -0.000009008 0.000017281 -0.000000275 17 1 -0.000097310 -0.000038702 -0.000087652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131208 RMS 0.000040652 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt192 Step number 1 out of a maximum of 40 Point Number: 99 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09985 NET REACTION COORDINATE UP TO THIS POINT = 9.89177 # OF POINTS ALONG THE PATH = 192 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.188652 1.254415 0.199423 2 6 0 1.662064 0.056551 -0.232726 3 6 0 1.091917 -0.665076 -1.197558 4 1 0 0.208971 -0.319627 -1.717630 5 1 0 1.521880 -1.611760 -1.485602 6 6 0 -1.857123 0.490890 0.225662 7 8 0 -1.496513 1.386550 -0.504204 8 1 0 0.330805 1.450864 -0.219482 9 6 0 -3.259632 0.005007 0.326578 10 1 0 -3.915954 0.553582 -0.342699 11 1 0 -3.277348 -1.061435 0.092985 12 1 0 -3.594861 0.104862 1.360567 13 6 0 2.894218 -0.340314 0.511163 14 1 0 2.678971 -0.408698 1.578405 15 1 0 3.271619 -1.296547 0.159608 16 1 0 3.666528 0.419243 0.382238 17 1 0 -1.114194 -0.018508 0.863273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.358584 0.000000 3 C 2.375997 1.332934 0.000000 4 H 2.666923 2.111381 1.081390 0.000000 5 H 3.341453 2.091079 1.078910 1.856657 0.000000 6 C 3.140129 3.575395 3.472557 2.949926 4.332115 7 O 2.778968 3.437907 3.374889 2.700392 4.366199 8 H 0.974667 1.927832 2.452167 2.322484 3.521559 9 C 4.622166 4.953642 4.659182 4.039230 5.362908 10 H 5.180933 5.601198 5.224431 4.434854 5.963637 11 H 5.031864 5.074818 4.573083 3.997878 5.082065 12 H 5.054872 5.493285 5.394692 4.911683 6.101517 13 C 2.355695 1.493009 2.504692 3.489771 2.736230 14 H 2.624611 2.128556 3.207871 4.119791 3.489177 15 H 3.293591 2.139034 2.644192 3.722661 2.422325 16 H 2.621222 2.127817 3.209381 4.112187 3.494756 17 H 2.713693 2.985709 3.087394 2.915905 3.873571 6 7 8 9 10 6 C 0.000000 7 O 1.210351 0.000000 8 H 2.430377 1.850485 0.000000 9 C 1.487715 2.389026 3.908953 0.000000 10 H 2.136761 2.563906 4.342264 1.086105 0.000000 11 H 2.108164 3.085554 4.407726 1.091869 1.790508 12 H 2.111105 3.085962 4.440623 1.091551 1.790409 13 C 4.831941 4.826132 3.211424 6.166294 6.921457 14 H 4.818228 4.999484 3.493458 6.083192 6.936112 15 H 5.431693 5.511328 4.042321 6.661768 7.438850 16 H 5.526335 5.327143 3.543072 6.938759 7.618242 17 H 1.103621 1.997586 2.327968 2.211673 3.103468 11 12 13 14 15 11 H 0.000000 12 H 1.751521 0.000000 13 C 6.227609 6.559559 0.000000 14 H 6.173352 6.298584 1.090877 0.000000 15 H 6.553525 7.110190 1.086464 1.775527 0.000000 16 H 7.105878 7.333740 1.090877 1.758287 1.774671 17 H 2.521959 2.533028 4.036695 3.879660 4.622108 16 17 16 H 0.000000 17 H 4.824762 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3542272 1.0288847 0.9840500 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 292.9001630689 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.188652 1.254415 0.199423 2 C 2 1.9255 1.100 1.662064 0.056551 -0.232726 3 C 3 1.9255 1.100 1.091917 -0.665076 -1.197558 4 H 4 1.4430 1.100 0.208971 -0.319627 -1.717630 5 H 5 1.4430 1.100 1.521880 -1.611760 -1.485602 6 C 6 1.9255 1.100 -1.857123 0.490890 0.225662 7 O 7 1.7500 1.100 -1.496513 1.386550 -0.504204 8 H 8 1.4430 1.100 0.330805 1.450864 -0.219482 9 C 9 1.9255 1.100 -3.259632 0.005007 0.326578 10 H 10 1.4430 1.100 -3.915954 0.553582 -0.342699 11 H 11 1.4430 1.100 -3.277348 -1.061435 0.092985 12 H 12 1.4430 1.100 -3.594861 0.104862 1.360567 13 C 13 1.9255 1.100 2.894218 -0.340314 0.511163 14 H 14 1.4430 1.100 2.678971 -0.408698 1.578405 15 H 15 1.4430 1.100 3.271619 -1.296547 0.159608 16 H 16 1.4430 1.100 3.666528 0.419243 0.382238 17 H 17 1.4430 1.100 -1.114194 -0.018508 0.863273 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.71D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000058 -0.002815 0.001217 Rot= 1.000000 -0.000293 0.000214 -0.000128 Ang= -0.04 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6177675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 826. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1434 1152. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1434. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 1419 842. Error on total polarization charges = 0.01206 SCF Done: E(RM062X) = -346.967816439 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.82394260D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 8.68D-02 6.65D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 4.58D-03 9.80D-03. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 1.50D-04 2.37D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 1.64D-06 2.22D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 1.15D-08 1.12D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 5.89D-11 8.12D-07. 39 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 2.51D-13 4.34D-08. 3 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 9.82D-16 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 330 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.65125 -19.64112 -10.64863 -10.59959 -10.54702 Alpha occ. eigenvalues -- -10.53093 -10.51238 -1.19980 -1.17287 -0.87511 Alpha occ. eigenvalues -- -0.85965 -0.78539 -0.68046 -0.67120 -0.58526 Alpha occ. eigenvalues -- -0.56081 -0.53908 -0.53328 -0.52442 -0.50882 Alpha occ. eigenvalues -- -0.47296 -0.46005 -0.45011 -0.43838 -0.43356 Alpha occ. eigenvalues -- -0.42282 -0.35552 -0.28765 Alpha virt. eigenvalues -- -0.00062 0.01313 0.02914 0.03846 0.03960 Alpha virt. eigenvalues -- 0.05272 0.05840 0.07181 0.07331 0.07912 Alpha virt. eigenvalues -- 0.08971 0.09365 0.10209 0.10884 0.11701 Alpha virt. eigenvalues -- 0.12367 0.13985 0.14284 0.15194 0.15511 Alpha virt. eigenvalues -- 0.16372 0.17273 0.17482 0.17847 0.19030 Alpha virt. eigenvalues -- 0.19406 0.20952 0.21875 0.22653 0.23060 Alpha virt. eigenvalues -- 0.23486 0.24174 0.25175 0.25623 0.25857 Alpha virt. eigenvalues -- 0.26271 0.26547 0.26895 0.27350 0.27725 Alpha virt. eigenvalues -- 0.28118 0.28935 0.29297 0.29601 0.30048 Alpha virt. eigenvalues -- 0.30828 0.31451 0.31691 0.32372 0.32703 Alpha virt. eigenvalues -- 0.33271 0.33957 0.34198 0.34623 0.34738 Alpha virt. eigenvalues -- 0.35282 0.36490 0.37363 0.37779 0.38672 Alpha virt. eigenvalues -- 0.39270 0.39546 0.39943 0.41286 0.41587 Alpha virt. eigenvalues -- 0.42131 0.42464 0.42989 0.43323 0.43748 Alpha virt. eigenvalues -- 0.44693 0.45408 0.46130 0.46298 0.47628 Alpha virt. eigenvalues -- 0.48361 0.48704 0.49125 0.50400 0.51515 Alpha virt. eigenvalues -- 0.51662 0.52649 0.53645 0.54519 0.54795 Alpha virt. eigenvalues -- 0.55890 0.56815 0.57496 0.57755 0.58079 Alpha virt. eigenvalues -- 0.60372 0.61440 0.62383 0.63336 0.64008 Alpha virt. eigenvalues -- 0.64865 0.65379 0.66101 0.66975 0.68357 Alpha virt. eigenvalues -- 0.69366 0.70000 0.70621 0.71699 0.72252 Alpha virt. eigenvalues -- 0.72655 0.73784 0.73906 0.74815 0.75100 Alpha virt. eigenvalues -- 0.75371 0.76736 0.77236 0.77642 0.78867 Alpha virt. eigenvalues -- 0.79585 0.79789 0.81406 0.83045 0.83340 Alpha virt. eigenvalues -- 0.83961 0.85100 0.86128 0.88868 0.90552 Alpha virt. eigenvalues -- 0.91858 0.94180 0.96014 0.96918 0.98550 Alpha virt. eigenvalues -- 0.99768 1.00530 1.00828 1.01800 1.03677 Alpha virt. eigenvalues -- 1.04904 1.06741 1.07101 1.08035 1.09304 Alpha virt. eigenvalues -- 1.10444 1.11811 1.12875 1.14732 1.15080 Alpha virt. eigenvalues -- 1.18688 1.19182 1.21429 1.22372 1.23339 Alpha virt. eigenvalues -- 1.24805 1.25090 1.26146 1.26944 1.27310 Alpha virt. eigenvalues -- 1.28923 1.30111 1.31236 1.33334 1.33380 Alpha virt. eigenvalues -- 1.34714 1.36936 1.38625 1.39787 1.40294 Alpha virt. eigenvalues -- 1.41563 1.43831 1.46311 1.49304 1.51740 Alpha virt. eigenvalues -- 1.54179 1.54789 1.56233 1.58550 1.59345 Alpha virt. eigenvalues -- 1.61393 1.62974 1.63372 1.64392 1.64799 Alpha virt. eigenvalues -- 1.65667 1.66000 1.68275 1.68751 1.70713 Alpha virt. eigenvalues -- 1.72699 1.76485 1.81606 1.83676 1.84755 Alpha virt. eigenvalues -- 1.85558 1.87841 1.88894 1.90612 1.92976 Alpha virt. eigenvalues -- 1.94210 2.00266 2.02292 2.06464 2.08243 Alpha virt. eigenvalues -- 2.09766 2.11863 2.13933 2.17954 2.19355 Alpha virt. eigenvalues -- 2.19976 2.22555 2.27452 2.30256 2.31119 Alpha virt. eigenvalues -- 2.35764 2.41543 2.44666 2.48272 2.52425 Alpha virt. eigenvalues -- 2.54915 2.58191 2.63563 2.67930 2.70192 Alpha virt. eigenvalues -- 2.71112 2.74023 2.75337 2.79183 2.79985 Alpha virt. eigenvalues -- 2.81749 2.82921 2.83739 2.85451 2.87100 Alpha virt. eigenvalues -- 2.87756 2.89220 2.90444 2.91677 2.93137 Alpha virt. eigenvalues -- 2.94262 2.94638 2.96705 2.98586 3.00445 Alpha virt. eigenvalues -- 3.02013 3.04088 3.04747 3.05082 3.05363 Alpha virt. eigenvalues -- 3.05617 3.08200 3.10232 3.10784 3.11534 Alpha virt. eigenvalues -- 3.13806 3.15291 3.16401 3.21147 3.22697 Alpha virt. eigenvalues -- 3.23630 3.24243 3.26081 3.27092 3.28750 Alpha virt. eigenvalues -- 3.30998 3.31726 3.32629 3.33334 3.36566 Alpha virt. eigenvalues -- 3.37258 3.38826 3.40407 3.42454 3.44842 Alpha virt. eigenvalues -- 3.45979 3.47702 3.48336 3.50153 3.51370 Alpha virt. eigenvalues -- 3.51609 3.52812 3.53850 3.54523 3.54884 Alpha virt. eigenvalues -- 3.55879 3.59813 3.61852 3.64820 3.66128 Alpha virt. eigenvalues -- 3.68231 3.69775 3.71038 3.72777 3.73285 Alpha virt. eigenvalues -- 3.74247 3.78256 3.78840 3.85588 3.87129 Alpha virt. eigenvalues -- 3.88704 3.90042 3.90263 3.92045 3.93423 Alpha virt. eigenvalues -- 3.96206 3.96811 3.98754 3.99045 4.01542 Alpha virt. eigenvalues -- 4.02127 4.03806 4.07236 4.09192 4.09579 Alpha virt. eigenvalues -- 4.10005 4.11975 4.12812 4.13270 4.14139 Alpha virt. eigenvalues -- 4.16864 4.17818 4.19308 4.21013 4.21457 Alpha virt. eigenvalues -- 4.24385 4.25293 4.28319 4.28674 4.35106 Alpha virt. eigenvalues -- 4.35434 4.37192 4.37550 4.43164 4.45841 Alpha virt. eigenvalues -- 4.47772 4.51829 4.54042 4.60387 4.61365 Alpha virt. eigenvalues -- 4.64147 4.65827 4.66369 4.67717 4.68501 Alpha virt. eigenvalues -- 4.71609 4.75673 4.77688 4.82064 4.83099 Alpha virt. eigenvalues -- 4.89977 4.92341 4.96326 4.97432 5.00877 Alpha virt. eigenvalues -- 5.05031 5.06221 5.09387 5.09950 5.12726 Alpha virt. eigenvalues -- 5.15993 5.19398 5.22571 5.23590 5.26709 Alpha virt. eigenvalues -- 5.28295 5.30659 5.31361 5.34597 5.34805 Alpha virt. eigenvalues -- 5.38265 5.40480 5.40532 5.46056 5.49119 Alpha virt. eigenvalues -- 5.51139 5.52090 5.56943 5.58512 5.60621 Alpha virt. eigenvalues -- 5.63799 5.67624 5.68894 5.69313 5.73007 Alpha virt. eigenvalues -- 5.86293 5.93474 6.12766 6.20405 6.26709 Alpha virt. eigenvalues -- 6.40407 6.45509 6.54106 6.67549 6.73941 Alpha virt. eigenvalues -- 6.81845 6.83738 6.84668 6.87254 6.93946 Alpha virt. eigenvalues -- 7.12317 7.22389 7.26080 7.52390 7.65978 Alpha virt. eigenvalues -- 23.18944 23.61524 23.71814 23.79730 23.90280 Alpha virt. eigenvalues -- 44.38458 44.58696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.706465 -0.043726 -0.057236 -0.001348 -0.003553 -0.031239 2 C -0.043726 5.737305 -0.083663 -0.164393 -0.046695 0.038869 3 C -0.057236 -0.083663 5.803184 0.510238 0.463086 0.033146 4 H -0.001348 -0.164393 0.510238 0.568830 -0.053417 0.006274 5 H -0.003553 -0.046695 0.463086 -0.053417 0.525502 -0.007255 6 C -0.031239 0.038869 0.033146 0.006274 -0.007255 4.948118 7 O 0.000096 -0.025901 0.040691 0.018317 0.000094 0.131986 8 H 0.062227 0.029519 -0.076682 -0.016772 0.004691 -0.033169 9 C -0.002064 0.006233 -0.002949 -0.001447 -0.000741 0.021241 10 H 0.000112 0.000431 -0.000143 -0.000024 -0.000025 -0.079503 11 H 0.000081 0.000020 -0.000521 -0.000527 0.000063 -0.018038 12 H 0.000105 -0.000437 0.000596 0.000025 0.000015 -0.018931 13 C -0.034487 -0.033037 -0.076243 0.001999 -0.008094 0.003560 14 H 0.006453 -0.056542 0.017625 0.001245 -0.001834 0.003380 15 H 0.007276 -0.018486 -0.042561 0.001501 -0.012146 -0.000484 16 H -0.010078 -0.048992 -0.011443 -0.000498 0.000126 -0.000502 17 H 0.032923 0.006199 -0.063816 -0.016312 0.003622 0.297873 7 8 9 10 11 12 1 O 0.000096 0.062227 -0.002064 0.000112 0.000081 0.000105 2 C -0.025901 0.029519 0.006233 0.000431 0.000020 -0.000437 3 C 0.040691 -0.076682 -0.002949 -0.000143 -0.000521 0.000596 4 H 0.018317 -0.016772 -0.001447 -0.000024 -0.000527 0.000025 5 H 0.000094 0.004691 -0.000741 -0.000025 0.000063 0.000015 6 C 0.131986 -0.033169 0.021241 -0.079503 -0.018038 -0.018931 7 O 8.706150 -0.112788 -0.070332 0.015581 -0.003453 -0.011598 8 H -0.112788 0.685167 0.004550 -0.000766 0.000600 0.000590 9 C -0.070332 0.004550 5.892145 0.432129 0.393719 0.396956 10 H 0.015581 -0.000766 0.432129 0.379147 0.001037 0.010356 11 H -0.003453 0.000600 0.393719 0.001037 0.371312 0.013390 12 H -0.011598 0.000590 0.396956 0.010356 0.013390 0.348984 13 C -0.003339 -0.023905 0.000151 0.000007 -0.000004 -0.000005 14 H 0.000585 -0.006400 0.000046 0.000001 -0.000007 -0.000002 15 H -0.000105 -0.004421 -0.000017 0.000000 0.000001 0.000000 16 H -0.000043 0.007025 -0.000001 0.000000 0.000000 0.000000 17 H -0.045360 0.033218 -0.093465 0.000131 -0.003554 -0.012296 13 14 15 16 17 1 O -0.034487 0.006453 0.007276 -0.010078 0.032923 2 C -0.033037 -0.056542 -0.018486 -0.048992 0.006199 3 C -0.076243 0.017625 -0.042561 -0.011443 -0.063816 4 H 0.001999 0.001245 0.001501 -0.000498 -0.016312 5 H -0.008094 -0.001834 -0.012146 0.000126 0.003622 6 C 0.003560 0.003380 -0.000484 -0.000502 0.297873 7 O -0.003339 0.000585 -0.000105 -0.000043 -0.045360 8 H -0.023905 -0.006400 -0.004421 0.007025 0.033218 9 C 0.000151 0.000046 -0.000017 -0.000001 -0.093465 10 H 0.000007 0.000001 0.000000 0.000000 0.000131 11 H -0.000004 -0.000007 0.000001 0.000000 -0.003554 12 H -0.000005 -0.000002 0.000000 0.000000 -0.012296 13 C 6.011173 0.414921 0.410614 0.421818 -0.001191 14 H 0.414921 0.364308 0.009892 0.011181 -0.003562 15 H 0.410614 0.009892 0.364469 0.015609 0.000149 16 H 0.421818 0.011181 0.015609 0.353167 0.000634 17 H -0.001191 -0.003562 0.000149 0.000634 0.746060 Mulliken charges: 1 1 O -0.632006 2 C 0.703295 3 C -0.453309 4 H 0.146309 5 H 0.136562 6 C 0.704675 7 O -0.640582 8 H 0.447317 9 C -0.976154 10 H 0.241530 11 H 0.245880 12 H 0.272253 13 C -1.083936 14 H 0.238712 15 H 0.268709 16 H 0.261997 17 H 0.118747 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.184689 2 C 0.703295 3 C -0.170438 6 C 0.823422 7 O -0.640582 9 C -0.216490 13 C -0.314518 APT charges: 1 1 O -0.679460 2 C 0.771477 3 C -0.888584 4 H 0.264980 5 H 0.484253 6 C 0.680145 7 O -0.567529 8 H 0.618269 9 C -2.007707 10 H 0.673119 11 H 0.351642 12 H 0.622386 13 C -2.114713 14 H 0.312477 15 H 0.585592 16 H 0.673062 17 H 0.220590 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.061191 2 C 0.771477 3 C -0.139351 6 C 0.900735 7 O -0.567529 9 C -0.360559 13 C -0.543582 Electronic spatial extent (au): = 1262.9259 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8562 Y= -2.7933 Z= 1.6242 Tot= 4.3126 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3969 YY= -48.3131 ZZ= -44.7133 XY= -0.2498 XZ= -2.2224 YZ= 0.9392 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0776 YY= -5.8387 ZZ= -2.2388 XY= -0.2498 XZ= -2.2224 YZ= 0.9392 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.2606 YYY= -39.4400 ZZZ= 15.7204 XYY= -0.2706 XXY= -19.7784 XXZ= 14.1542 XZZ= -7.1408 YZZ= -12.3265 YYZ= 2.7555 XYZ= -3.3846 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1168.6342 YYYY= -230.0666 ZZZZ= -166.6560 XXXY= 56.8049 XXXZ= 4.2211 YYYX= 59.8716 YYYZ= -3.9279 ZZZX= 15.4854 ZZZY= -7.3064 XXYY= -258.2696 XXZZ= -243.2793 YYZZ= -65.8655 XXYZ= 2.9564 YYXZ= -4.5026 ZZXY= 18.0527 N-N= 2.929001630689D+02 E-N=-1.396319431305D+03 KE= 3.453062720009D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.922 4.834 85.880 4.889 2.993 84.751 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000528 -0.000040923 0.000014867 2 6 0.000021250 0.000000311 0.000014787 3 6 0.000017714 -0.000016315 -0.000002792 4 1 0.000033773 -0.000038771 0.000029685 5 1 0.000032477 0.000019707 -0.000002386 6 6 -0.000026809 -0.000026582 -0.000020044 7 8 -0.000015481 -0.000067852 0.000051374 8 1 0.000001589 -0.000037573 0.000024787 9 6 -0.000014329 -0.000013779 -0.000034084 10 1 0.000037361 0.000029407 0.000070541 11 1 -0.000085307 0.000128321 0.000001155 12 1 -0.000009964 0.000001290 -0.000013096 13 6 0.000028546 0.000031471 -0.000018293 14 1 0.000045644 0.000004958 -0.000011345 15 1 0.000040345 0.000045755 -0.000016463 16 1 -0.000009013 0.000015943 -0.000001483 17 1 -0.000097267 -0.000035368 -0.000087210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128321 RMS 0.000039433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt193 Step number 1 out of a maximum of 40 Point Number: 100 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09985 NET REACTION COORDINATE UP TO THIS POINT = 9.99162 # OF POINTS ALONG THE PATH = 193 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.186667 1.248926 0.205034 2 6 0 1.666201 0.054888 -0.230733 3 6 0 1.098153 -0.668082 -1.195796 4 1 0 0.211895 -0.326823 -1.712981 5 1 0 1.533076 -1.611531 -1.486954 6 6 0 -1.862646 0.484034 0.222685 7 8 0 -1.496890 1.381765 -0.502060 8 1 0 0.327950 1.442547 -0.213548 9 6 0 -3.269302 0.011219 0.326669 10 1 0 -3.922996 0.570897 -0.335886 11 1 0 -3.298975 -1.053344 0.086284 12 1 0 -3.598806 0.107686 1.362824 13 6 0 2.902473 -0.336108 0.509383 14 1 0 2.690209 -0.408158 1.576977 15 1 0 3.284900 -1.289216 0.154818 16 1 0 3.669776 0.428463 0.380332 17 1 0 -1.121686 -0.037164 0.852953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.358518 0.000000 3 C 2.375937 1.332933 0.000000 4 H 2.666824 2.111344 1.081384 0.000000 5 H 3.341412 2.091116 1.078901 1.856632 0.000000 6 C 3.143832 3.583646 3.479337 2.950934 4.341103 7 O 2.778328 3.440838 3.378963 2.702878 4.371559 8 H 0.974728 1.927903 2.452097 2.322163 3.521545 9 C 4.626270 4.967072 4.674828 4.048849 5.383807 10 H 5.182757 5.613952 5.242752 4.449676 5.988044 11 H 5.043365 5.097220 4.596399 4.011408 5.112275 12 H 5.054073 5.501137 5.404606 4.916382 6.116628 13 C 2.355621 1.492989 2.504678 3.489728 2.736295 14 H 2.624651 2.128572 3.207876 4.119767 3.489231 15 H 3.293520 2.139031 2.644207 3.722665 2.422434 16 H 2.621015 2.127738 3.209335 4.112099 3.494827 17 H 2.720720 2.992518 3.085954 2.906262 3.873184 6 7 8 9 10 6 C 0.000000 7 O 1.210352 0.000000 8 H 2.430587 1.848506 0.000000 9 C 1.487633 2.388857 3.909061 0.000000 10 H 2.136490 2.563418 4.341115 1.086064 0.000000 11 H 2.108359 3.086003 4.412930 1.091769 1.790472 12 H 2.110878 3.085307 4.436915 1.091557 1.790330 13 C 4.843675 4.829958 3.211605 6.184241 6.937158 14 H 4.833074 5.005798 3.494475 6.103681 6.953566 15 H 5.444837 5.516443 4.042496 6.684178 7.460200 16 H 5.534946 5.327460 3.542437 6.951818 7.627807 17 H 1.103588 1.997547 2.329895 2.211690 3.103291 11 12 13 14 15 11 H 0.000000 12 H 1.751412 0.000000 13 C 6.257107 6.572057 0.000000 14 H 6.205542 6.313768 1.090873 0.000000 15 H 6.588455 7.127133 1.086454 1.775516 0.000000 16 H 7.130617 7.341693 1.090860 1.758250 1.774657 17 H 2.522100 2.533194 4.049847 3.897742 4.633900 16 17 16 H 0.000000 17 H 4.837177 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3855545 1.0245679 0.9802050 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 292.7595236862 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.186667 1.248926 0.205034 2 C 2 1.9255 1.100 1.666201 0.054888 -0.230733 3 C 3 1.9255 1.100 1.098153 -0.668082 -1.195796 4 H 4 1.4430 1.100 0.211895 -0.326823 -1.712981 5 H 5 1.4430 1.100 1.533076 -1.611531 -1.486954 6 C 6 1.9255 1.100 -1.862646 0.484034 0.222685 7 O 7 1.7500 1.100 -1.496890 1.381765 -0.502060 8 H 8 1.4430 1.100 0.327950 1.442547 -0.213548 9 C 9 1.9255 1.100 -3.269302 0.011219 0.326669 10 H 10 1.4430 1.100 -3.922996 0.570897 -0.335886 11 H 11 1.4430 1.100 -3.298975 -1.053344 0.086284 12 H 12 1.4430 1.100 -3.598806 0.107686 1.362824 13 C 13 1.9255 1.100 2.902473 -0.336108 0.509383 14 H 14 1.4430 1.100 2.690209 -0.408158 1.576977 15 H 15 1.4430 1.100 3.284900 -1.289216 0.154818 16 H 16 1.4430 1.100 3.669776 0.428463 0.380332 17 H 17 1.4430 1.100 -1.121686 -0.037164 0.852953 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.71D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000099 -0.002714 0.001279 Rot= 1.000000 -0.000358 0.000199 -0.000119 Ang= -0.05 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6083328. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1406. Iteration 1 A*A^-1 deviation from orthogonality is 5.59D-15 for 1423 1169. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1406. Iteration 1 A^-1*A deviation from orthogonality is 1.41D-15 for 779 469. Error on total polarization charges = 0.01206 SCF Done: E(RM062X) = -346.967836019 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.82282840D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.65135 -19.64103 -10.64871 -10.59954 -10.54705 Alpha occ. eigenvalues -- -10.53090 -10.51233 -1.19991 -1.17281 -0.87507 Alpha occ. eigenvalues -- -0.85972 -0.78536 -0.68054 -0.67119 -0.58533 Alpha occ. eigenvalues -- -0.56080 -0.53900 -0.53335 -0.52452 -0.50879 Alpha occ. eigenvalues -- -0.47302 -0.46002 -0.45015 -0.43825 -0.43360 Alpha occ. eigenvalues -- -0.42285 -0.35561 -0.28758 Alpha virt. eigenvalues -- -0.00068 0.01313 0.02914 0.03848 0.03964 Alpha virt. eigenvalues -- 0.05259 0.05847 0.07190 0.07335 0.07900 Alpha virt. eigenvalues -- 0.08968 0.09386 0.10213 0.10869 0.11669 Alpha virt. eigenvalues -- 0.12378 0.13977 0.14295 0.15171 0.15514 Alpha virt. eigenvalues -- 0.16380 0.17277 0.17488 0.17890 0.18991 Alpha virt. eigenvalues -- 0.19434 0.20934 0.21915 0.22638 0.23038 Alpha virt. eigenvalues -- 0.23502 0.24189 0.25169 0.25624 0.25852 Alpha virt. eigenvalues -- 0.26248 0.26554 0.26885 0.27359 0.27721 Alpha virt. eigenvalues -- 0.28128 0.28938 0.29290 0.29606 0.30031 Alpha virt. eigenvalues -- 0.30826 0.31458 0.31716 0.32350 0.32668 Alpha virt. eigenvalues -- 0.33267 0.33937 0.34184 0.34591 0.34740 Alpha virt. eigenvalues -- 0.35298 0.36521 0.37315 0.37794 0.38664 Alpha virt. eigenvalues -- 0.39216 0.39562 0.39941 0.41259 0.41558 Alpha virt. eigenvalues -- 0.42157 0.42428 0.42953 0.43311 0.43752 Alpha virt. eigenvalues -- 0.44712 0.45454 0.46062 0.46280 0.47695 Alpha virt. eigenvalues -- 0.48381 0.48727 0.49154 0.50442 0.51526 Alpha virt. eigenvalues -- 0.51644 0.52619 0.53625 0.54519 0.54756 Alpha virt. eigenvalues -- 0.55924 0.56775 0.57410 0.57749 0.58109 Alpha virt. eigenvalues -- 0.60336 0.61432 0.62385 0.63317 0.64062 Alpha virt. eigenvalues -- 0.64839 0.65369 0.66088 0.66989 0.68319 Alpha virt. eigenvalues -- 0.69356 0.70016 0.70634 0.71673 0.72228 Alpha virt. eigenvalues -- 0.72725 0.73795 0.73872 0.74784 0.75125 Alpha virt. eigenvalues -- 0.75363 0.76670 0.77197 0.77673 0.78874 Alpha virt. eigenvalues -- 0.79552 0.79758 0.81406 0.83055 0.83316 Alpha virt. eigenvalues -- 0.84042 0.85117 0.86170 0.88957 0.90526 Alpha virt. eigenvalues -- 0.91886 0.94174 0.96005 0.96887 0.98585 Alpha virt. eigenvalues -- 0.99752 1.00526 1.00784 1.01703 1.03613 Alpha virt. eigenvalues -- 1.04893 1.06738 1.07107 1.08018 1.09306 Alpha virt. eigenvalues -- 1.10413 1.11858 1.12859 1.14719 1.15014 Alpha virt. eigenvalues -- 1.18705 1.19095 1.21395 1.22361 1.23311 Alpha virt. eigenvalues -- 1.24867 1.25086 1.26115 1.26986 1.27306 Alpha virt. eigenvalues -- 1.28884 1.30064 1.31223 1.33243 1.33355 Alpha virt. eigenvalues -- 1.34662 1.36957 1.38581 1.39705 1.40291 Alpha virt. eigenvalues -- 1.41526 1.43734 1.46306 1.49323 1.51708 Alpha virt. eigenvalues -- 1.54128 1.54810 1.56237 1.58606 1.59403 Alpha virt. eigenvalues -- 1.61403 1.62920 1.63389 1.64397 1.64836 Alpha virt. eigenvalues -- 1.65624 1.65943 1.68253 1.68743 1.70769 Alpha virt. eigenvalues -- 1.72709 1.76493 1.81610 1.83688 1.84587 Alpha virt. eigenvalues -- 1.85560 1.87850 1.88875 1.90603 1.92890 Alpha virt. eigenvalues -- 1.94179 2.00315 2.02299 2.06497 2.08268 Alpha virt. eigenvalues -- 2.09710 2.11780 2.13894 2.17877 2.19395 Alpha virt. eigenvalues -- 2.19991 2.22523 2.27380 2.30296 2.31111 Alpha virt. eigenvalues -- 2.35816 2.41550 2.44692 2.48287 2.52488 Alpha virt. eigenvalues -- 2.54891 2.58193 2.63549 2.67992 2.70143 Alpha virt. eigenvalues -- 2.71083 2.74021 2.75321 2.79163 2.79984 Alpha virt. eigenvalues -- 2.81765 2.82931 2.83693 2.85398 2.87099 Alpha virt. eigenvalues -- 2.87781 2.89197 2.90508 2.91690 2.93126 Alpha virt. eigenvalues -- 2.94225 2.94622 2.96639 2.98580 3.00454 Alpha virt. eigenvalues -- 3.02042 3.03992 3.04731 3.05093 3.05375 Alpha virt. eigenvalues -- 3.05649 3.08191 3.10019 3.10746 3.11551 Alpha virt. eigenvalues -- 3.13824 3.15241 3.16406 3.21062 3.22651 Alpha virt. eigenvalues -- 3.23554 3.24255 3.26065 3.27133 3.28751 Alpha virt. eigenvalues -- 3.30946 3.31705 3.32624 3.33280 3.36603 Alpha virt. eigenvalues -- 3.37214 3.38668 3.40379 3.42382 3.44820 Alpha virt. eigenvalues -- 3.45973 3.47712 3.48326 3.50119 3.51343 Alpha virt. eigenvalues -- 3.51607 3.52823 3.53829 3.54456 3.54883 Alpha virt. eigenvalues -- 3.55860 3.59791 3.61866 3.64778 3.66162 Alpha virt. eigenvalues -- 3.68240 3.69773 3.71080 3.72786 3.73262 Alpha virt. eigenvalues -- 3.74335 3.78299 3.78915 3.85584 3.87095 Alpha virt. eigenvalues -- 3.88720 3.90055 3.90255 3.92031 3.93325 Alpha virt. eigenvalues -- 3.96127 3.96845 3.98740 3.99014 4.01540 Alpha virt. eigenvalues -- 4.02005 4.03799 4.07233 4.09194 4.09569 Alpha virt. eigenvalues -- 4.09982 4.11979 4.12777 4.13266 4.14079 Alpha virt. eigenvalues -- 4.16853 4.17802 4.19301 4.21041 4.21475 Alpha virt. eigenvalues -- 4.24297 4.25295 4.28393 4.28643 4.35084 Alpha virt. eigenvalues -- 4.35423 4.37181 4.37523 4.43140 4.45850 Alpha virt. eigenvalues -- 4.47763 4.51828 4.54050 4.60426 4.61386 Alpha virt. eigenvalues -- 4.64115 4.65835 4.66364 4.67709 4.68459 Alpha virt. eigenvalues -- 4.71613 4.75676 4.77714 4.82073 4.83079 Alpha virt. eigenvalues -- 4.90003 4.92325 4.96301 4.97424 5.00883 Alpha virt. eigenvalues -- 5.05066 5.06214 5.09372 5.09943 5.12722 Alpha virt. eigenvalues -- 5.15995 5.19381 5.22576 5.23589 5.26757 Alpha virt. eigenvalues -- 5.28315 5.30663 5.31357 5.34612 5.34805 Alpha virt. eigenvalues -- 5.38255 5.40460 5.40544 5.46106 5.49135 Alpha virt. eigenvalues -- 5.51175 5.52101 5.56921 5.58537 5.60571 Alpha virt. eigenvalues -- 5.63789 5.67633 5.68896 5.69316 5.73024 Alpha virt. eigenvalues -- 5.86313 5.93515 6.12727 6.20406 6.26751 Alpha virt. eigenvalues -- 6.40432 6.45547 6.54102 6.67529 6.73963 Alpha virt. eigenvalues -- 6.81829 6.83737 6.84585 6.87223 6.93928 Alpha virt. eigenvalues -- 7.12346 7.22375 7.26140 7.52505 7.66044 Alpha virt. eigenvalues -- 23.18931 23.61513 23.71810 23.79741 23.90292 Alpha virt. eigenvalues -- 44.38382 44.58728 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.706268 -0.040906 -0.058263 -0.001431 -0.003495 -0.030773 2 C -0.040906 5.726322 -0.074109 -0.163735 -0.046723 0.037553 3 C -0.058263 -0.074109 5.793337 0.509588 0.463412 0.033900 4 H -0.001431 -0.163735 0.509588 0.569936 -0.053502 0.006114 5 H -0.003495 -0.046723 0.463412 -0.053502 0.525311 -0.007211 6 C -0.030773 0.037553 0.033900 0.006114 -0.007211 4.941920 7 O 0.000029 -0.025700 0.039900 0.018810 0.000103 0.133984 8 H 0.061145 0.028580 -0.075629 -0.016823 0.004673 -0.033228 9 C -0.001982 0.005915 -0.002604 -0.001487 -0.000705 0.023965 10 H 0.000108 0.000436 -0.000130 -0.000043 -0.000025 -0.080474 11 H 0.000086 0.000014 -0.000543 -0.000509 0.000062 -0.018007 12 H 0.000092 -0.000423 0.000585 0.000029 0.000014 -0.018949 13 C -0.034317 -0.034725 -0.076094 0.001913 -0.008015 0.003534 14 H 0.006278 -0.056238 0.017262 0.001216 -0.001809 0.003309 15 H 0.007355 -0.018772 -0.042228 0.001536 -0.012186 -0.000446 16 H -0.010050 -0.049004 -0.011325 -0.000494 0.000112 -0.000491 17 H 0.032120 0.007231 -0.063773 -0.016413 0.003550 0.298289 7 8 9 10 11 12 1 O 0.000029 0.061145 -0.001982 0.000108 0.000086 0.000092 2 C -0.025700 0.028580 0.005915 0.000436 0.000014 -0.000423 3 C 0.039900 -0.075629 -0.002604 -0.000130 -0.000543 0.000585 4 H 0.018810 -0.016823 -0.001487 -0.000043 -0.000509 0.000029 5 H 0.000103 0.004673 -0.000705 -0.000025 0.000062 0.000014 6 C 0.133984 -0.033228 0.023965 -0.080474 -0.018007 -0.018949 7 O 8.706761 -0.114019 -0.071567 0.016271 -0.003607 -0.011505 8 H -0.114019 0.686186 0.004496 -0.000830 0.000615 0.000603 9 C -0.071567 0.004496 5.888351 0.432018 0.394383 0.397264 10 H 0.016271 -0.000830 0.432018 0.380580 0.000776 0.010136 11 H -0.003607 0.000615 0.394383 0.000776 0.370721 0.013459 12 H -0.011505 0.000603 0.397264 0.010136 0.013459 0.348842 13 C -0.003421 -0.024054 0.000162 0.000007 -0.000003 -0.000006 14 H 0.000575 -0.006267 0.000045 0.000001 -0.000007 -0.000002 15 H -0.000092 -0.004497 -0.000016 0.000000 0.000001 0.000000 16 H -0.000049 0.007041 -0.000001 0.000000 0.000000 0.000000 17 H -0.045829 0.033210 -0.092071 0.000415 -0.003863 -0.012330 13 14 15 16 17 1 O -0.034317 0.006278 0.007355 -0.010050 0.032120 2 C -0.034725 -0.056238 -0.018772 -0.049004 0.007231 3 C -0.076094 0.017262 -0.042228 -0.011325 -0.063773 4 H 0.001913 0.001216 0.001536 -0.000494 -0.016413 5 H -0.008015 -0.001809 -0.012186 0.000112 0.003550 6 C 0.003534 0.003309 -0.000446 -0.000491 0.298289 7 O -0.003421 0.000575 -0.000092 -0.000049 -0.045829 8 H -0.024054 -0.006267 -0.004497 0.007041 0.033210 9 C 0.000162 0.000045 -0.000016 -0.000001 -0.092071 10 H 0.000007 0.000001 0.000000 0.000000 0.000415 11 H -0.000003 -0.000007 0.000001 0.000000 -0.003863 12 H -0.000006 -0.000002 0.000000 0.000000 -0.012330 13 C 6.013291 0.414926 0.410783 0.421694 -0.001203 14 H 0.414926 0.364007 0.009988 0.011329 -0.003463 15 H 0.410783 0.009988 0.364277 0.015539 0.000117 16 H 0.421694 0.011329 0.015539 0.352971 0.000625 17 H -0.001203 -0.003463 0.000117 0.000625 0.747339 Mulliken charges: 1 1 O -0.632265 2 C 0.704284 3 C -0.453286 4 H 0.145295 5 H 0.136433 6 C 0.707012 7 O -0.640644 8 H 0.448799 9 C -0.976167 10 H 0.240755 11 H 0.246423 12 H 0.272191 13 C -1.084473 14 H 0.238850 15 H 0.268641 16 H 0.262103 17 H 0.116050 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.183466 2 C 0.704284 3 C -0.171558 6 C 0.823061 7 O -0.640644 9 C -0.216798 13 C -0.314879 Electronic spatial extent (au): = 1266.4402 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8764 Y= -2.7911 Z= 1.6094 Tot= 4.3190 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2713 YY= -48.3154 ZZ= -44.7253 XY= -0.2385 XZ= -2.2208 YZ= 0.9307 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.1660 YY= -5.8780 ZZ= -2.2880 XY= -0.2385 XZ= -2.2208 YZ= 0.9307 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.5230 YYY= -39.1961 ZZZ= 15.6158 XYY= -0.2997 XXY= -19.6783 XXZ= 14.0836 XZZ= -7.1575 YZZ= -12.3060 YYZ= 2.7008 XYZ= -3.3517 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1173.7550 YYYY= -229.0315 ZZZZ= -166.2253 XXXY= 57.0248 XXXZ= 4.2506 YYYX= 60.2537 YYYZ= -4.2716 ZZZX= 15.5439 ZZZY= -7.6326 XXYY= -258.8468 XXZZ= -244.2734 YYZZ= -65.5771 XXYZ= 2.8509 YYXZ= -4.4161 ZZXY= 18.1014 N-N= 2.927595236862D+02 E-N=-1.396039785067D+03 KE= 3.453067907987D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.956 4.826 85.886 4.827 3.043 84.687 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000483 -0.000034337 0.000016463 2 6 0.000016340 -0.000000708 0.000012148 3 6 0.000019918 -0.000015118 0.000001020 4 1 0.000019508 -0.000031148 0.000021864 5 1 0.000033114 0.000013816 -0.000002119 6 6 -0.000014350 -0.000021720 -0.000017152 7 8 -0.000011008 -0.000047737 0.000035729 8 1 -0.000005859 -0.000032252 0.000022696 9 6 -0.000031982 0.000002799 -0.000019343 10 1 0.000013275 0.000038430 0.000055496 11 1 -0.000076678 0.000083277 -0.000010688 12 1 -0.000012375 0.000003330 -0.000006781 13 6 0.000030623 0.000020637 -0.000010030 14 1 0.000044129 0.000002974 -0.000012088 15 1 0.000040787 0.000038071 -0.000015237 16 1 0.000000878 0.000022123 -0.000003619 17 1 -0.000066803 -0.000042438 -0.000068359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083277 RMS 0.000031148 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt194 Step number 1 out of a maximum of 40 Point Number: 101 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09984 NET REACTION COORDINATE UP TO THIS POINT = 10.09146 # OF POINTS ALONG THE PATH = 194 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.184725 1.243371 0.210862 2 6 0 1.670305 0.053200 -0.228671 3 6 0 1.104201 -0.671028 -1.193940 4 1 0 0.214556 -0.333921 -1.708101 5 1 0 1.544034 -1.611211 -1.488334 6 6 0 -1.868185 0.477349 0.219724 7 8 0 -1.497396 1.377351 -0.499682 8 1 0 0.325150 1.434293 -0.207363 9 6 0 -3.278929 0.017380 0.326745 10 1 0 -3.930131 0.588334 -0.328741 11 1 0 -3.320378 -1.045173 0.079065 12 1 0 -3.602649 0.109904 1.365120 13 6 0 2.910812 -0.331989 0.507464 14 1 0 2.701715 -0.407799 1.575425 15 1 0 3.298194 -1.281936 0.149759 16 1 0 3.673095 0.437592 0.378241 17 1 0 -1.129119 -0.055716 0.842428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.358486 0.000000 3 C 2.375895 1.332939 0.000000 4 H 2.666739 2.111346 1.081420 0.000000 5 H 3.341407 2.091162 1.078918 1.856685 0.000000 6 C 3.147559 3.591918 3.486015 2.951692 4.350033 7 O 2.777876 3.444002 3.383217 2.705459 4.377126 8 H 0.974799 1.928034 2.452067 2.321858 3.521598 9 C 4.630409 4.980431 4.690226 4.058134 5.404424 10 H 5.184785 5.626834 5.261089 4.464484 6.012415 11 H 5.054776 5.119379 4.619244 4.024376 5.141949 12 H 5.053317 5.508850 5.414155 4.920643 6.131295 13 C 2.355654 1.493024 2.504709 3.489775 2.736365 14 H 2.624815 2.128635 3.207916 4.119825 3.489275 15 H 3.293578 2.139117 2.644304 3.722795 2.422570 16 H 2.620931 2.127738 3.209363 4.112122 3.494938 17 H 2.727706 2.999315 3.084335 2.896215 3.872695 6 7 8 9 10 6 C 0.000000 7 O 1.210385 0.000000 8 H 2.430815 1.846718 0.000000 9 C 1.487690 2.388799 3.909258 0.000000 10 H 2.136527 2.563194 4.340252 1.086146 0.000000 11 H 2.108725 3.086557 4.418106 1.091826 1.790657 12 H 2.110761 3.084801 4.433319 1.091593 1.790336 13 C 4.855578 4.834096 3.211912 6.202226 6.953037 14 H 4.848237 5.012521 3.495669 6.124385 6.971335 15 H 5.458155 5.521890 4.042824 6.706571 7.481681 16 H 5.543690 5.328027 3.541903 6.964903 7.637512 17 H 1.103693 1.997641 2.331756 2.212002 3.103563 11 12 13 14 15 11 H 0.000000 12 H 1.751519 0.000000 13 C 6.286484 6.584529 0.000000 14 H 6.237864 6.329081 1.090875 0.000000 15 H 6.623183 7.143946 1.086470 1.775506 0.000000 16 H 7.155191 7.349678 1.090885 1.758270 1.774692 17 H 2.522571 2.533572 4.063197 3.916190 4.645913 16 17 16 H 0.000000 17 H 4.849751 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4167667 1.0202789 0.9763219 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 292.6100274214 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.184725 1.243371 0.210862 2 C 2 1.9255 1.100 1.670305 0.053200 -0.228671 3 C 3 1.9255 1.100 1.104201 -0.671028 -1.193940 4 H 4 1.4430 1.100 0.214556 -0.333921 -1.708101 5 H 5 1.4430 1.100 1.544034 -1.611211 -1.488334 6 C 6 1.9255 1.100 -1.868185 0.477349 0.219724 7 O 7 1.7500 1.100 -1.497396 1.377351 -0.499682 8 H 8 1.4430 1.100 0.325150 1.434293 -0.207363 9 C 9 1.9255 1.100 -3.278929 0.017380 0.326745 10 H 10 1.4430 1.100 -3.930131 0.588334 -0.328741 11 H 11 1.4430 1.100 -3.320378 -1.045173 0.079065 12 H 12 1.4430 1.100 -3.602649 0.109904 1.365120 13 C 13 1.9255 1.100 2.910812 -0.331989 0.507464 14 H 14 1.4430 1.100 2.701715 -0.407799 1.575425 15 H 15 1.4430 1.100 3.298194 -1.281936 0.149759 16 H 16 1.4430 1.100 3.673095 0.437592 0.378241 17 H 17 1.4430 1.100 -1.129119 -0.055716 0.842428 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.71D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000047 -0.002648 0.001314 Rot= 1.000000 -0.000430 0.000193 -0.000106 Ang= -0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6100428. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1409. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1340 568. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1409. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1422 914. Error on total polarization charges = 0.01207 SCF Done: E(RM062X) = -346.967854245 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.82996882D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.65147 -19.64094 -10.64883 -10.59951 -10.54711 Alpha occ. eigenvalues -- -10.53088 -10.51230 -1.19999 -1.17274 -0.87502 Alpha occ. eigenvalues -- -0.85975 -0.78532 -0.68060 -0.67118 -0.58537 Alpha occ. eigenvalues -- -0.56078 -0.53892 -0.53339 -0.52459 -0.50876 Alpha occ. eigenvalues -- -0.47305 -0.46000 -0.45018 -0.43812 -0.43364 Alpha occ. eigenvalues -- -0.42288 -0.35569 -0.28752 Alpha virt. eigenvalues -- -0.00076 0.01313 0.02913 0.03850 0.03969 Alpha virt. eigenvalues -- 0.05246 0.05854 0.07195 0.07341 0.07887 Alpha virt. eigenvalues -- 0.08966 0.09406 0.10216 0.10855 0.11637 Alpha virt. eigenvalues -- 0.12389 0.13970 0.14306 0.15146 0.15516 Alpha virt. eigenvalues -- 0.16387 0.17279 0.17494 0.17932 0.18949 Alpha virt. eigenvalues -- 0.19463 0.20915 0.21954 0.22620 0.23013 Alpha virt. eigenvalues -- 0.23517 0.24206 0.25161 0.25624 0.25845 Alpha virt. eigenvalues -- 0.26225 0.26557 0.26876 0.27369 0.27716 Alpha virt. eigenvalues -- 0.28137 0.28940 0.29282 0.29613 0.30015 Alpha virt. eigenvalues -- 0.30823 0.31465 0.31741 0.32326 0.32635 Alpha virt. eigenvalues -- 0.33260 0.33915 0.34164 0.34554 0.34747 Alpha virt. eigenvalues -- 0.35315 0.36554 0.37267 0.37809 0.38651 Alpha virt. eigenvalues -- 0.39162 0.39578 0.39941 0.41230 0.41530 Alpha virt. eigenvalues -- 0.42178 0.42390 0.42921 0.43300 0.43755 Alpha virt. eigenvalues -- 0.44728 0.45499 0.45991 0.46263 0.47763 Alpha virt. eigenvalues -- 0.48399 0.48750 0.49187 0.50482 0.51531 Alpha virt. eigenvalues -- 0.51635 0.52580 0.53606 0.54519 0.54709 Alpha virt. eigenvalues -- 0.55958 0.56727 0.57327 0.57735 0.58154 Alpha virt. eigenvalues -- 0.60300 0.61417 0.62388 0.63299 0.64111 Alpha virt. eigenvalues -- 0.64819 0.65363 0.66074 0.67003 0.68279 Alpha virt. eigenvalues -- 0.69345 0.70032 0.70645 0.71640 0.72193 Alpha virt. eigenvalues -- 0.72808 0.73772 0.73864 0.74747 0.75152 Alpha virt. eigenvalues -- 0.75357 0.76596 0.77158 0.77703 0.78879 Alpha virt. eigenvalues -- 0.79519 0.79721 0.81383 0.83070 0.83299 Alpha virt. eigenvalues -- 0.84128 0.85130 0.86212 0.89052 0.90492 Alpha virt. eigenvalues -- 0.91913 0.94167 0.95999 0.96848 0.98622 Alpha virt. eigenvalues -- 0.99732 1.00509 1.00729 1.01613 1.03545 Alpha virt. eigenvalues -- 1.04879 1.06734 1.07115 1.07997 1.09303 Alpha virt. eigenvalues -- 1.10380 1.11900 1.12843 1.14703 1.14943 Alpha virt. eigenvalues -- 1.18714 1.19010 1.21358 1.22345 1.23282 Alpha virt. eigenvalues -- 1.24927 1.25075 1.26082 1.27022 1.27302 Alpha virt. eigenvalues -- 1.28837 1.30018 1.31208 1.33148 1.33330 Alpha virt. eigenvalues -- 1.34604 1.36972 1.38518 1.39603 1.40322 Alpha virt. eigenvalues -- 1.41495 1.43634 1.46296 1.49337 1.51675 Alpha virt. eigenvalues -- 1.54068 1.54834 1.56233 1.58652 1.59457 Alpha virt. eigenvalues -- 1.61407 1.62859 1.63403 1.64391 1.64870 Alpha virt. eigenvalues -- 1.65577 1.65882 1.68234 1.68737 1.70815 Alpha virt. eigenvalues -- 1.72720 1.76499 1.81612 1.83695 1.84413 Alpha virt. eigenvalues -- 1.85560 1.87855 1.88865 1.90593 1.92798 Alpha virt. eigenvalues -- 1.94147 2.00365 2.02306 2.06529 2.08293 Alpha virt. eigenvalues -- 2.09659 2.11689 2.13851 2.17801 2.19428 Alpha virt. eigenvalues -- 2.19998 2.22488 2.27304 2.30329 2.31098 Alpha virt. eigenvalues -- 2.35874 2.41551 2.44715 2.48299 2.52548 Alpha virt. eigenvalues -- 2.54859 2.58192 2.63532 2.68042 2.70096 Alpha virt. eigenvalues -- 2.71052 2.74019 2.75297 2.79136 2.79988 Alpha virt. eigenvalues -- 2.81776 2.82938 2.83642 2.85346 2.87093 Alpha virt. eigenvalues -- 2.87800 2.89172 2.90568 2.91700 2.93114 Alpha virt. eigenvalues -- 2.94190 2.94613 2.96569 2.98573 3.00460 Alpha virt. eigenvalues -- 3.02066 3.03897 3.04704 3.05105 3.05389 Alpha virt. eigenvalues -- 3.05683 3.08173 3.09790 3.10717 3.11566 Alpha virt. eigenvalues -- 3.13836 3.15194 3.16406 3.20970 3.22601 Alpha virt. eigenvalues -- 3.23476 3.24264 3.26044 3.27170 3.28742 Alpha virt. eigenvalues -- 3.30896 3.31685 3.32610 3.33223 3.36638 Alpha virt. eigenvalues -- 3.37155 3.38500 3.40347 3.42318 3.44797 Alpha virt. eigenvalues -- 3.45966 3.47718 3.48316 3.50080 3.51306 Alpha virt. eigenvalues -- 3.51598 3.52827 3.53801 3.54371 3.54888 Alpha virt. eigenvalues -- 3.55840 3.59766 3.61866 3.64722 3.66190 Alpha virt. eigenvalues -- 3.68247 3.69763 3.71111 3.72779 3.73232 Alpha virt. eigenvalues -- 3.74412 3.78324 3.79001 3.85568 3.87053 Alpha virt. eigenvalues -- 3.88716 3.90057 3.90248 3.92009 3.93221 Alpha virt. eigenvalues -- 3.96044 3.96869 3.98719 3.98974 4.01520 Alpha virt. eigenvalues -- 4.01889 4.03789 4.07225 4.09186 4.09543 Alpha virt. eigenvalues -- 4.09955 4.11978 4.12729 4.13259 4.14013 Alpha virt. eigenvalues -- 4.16830 4.17767 4.19280 4.21048 4.21475 Alpha virt. eigenvalues -- 4.24207 4.25292 4.28453 4.28609 4.35029 Alpha virt. eigenvalues -- 4.35409 4.37158 4.37478 4.43105 4.45839 Alpha virt. eigenvalues -- 4.47749 4.51818 4.54052 4.60448 4.61399 Alpha virt. eigenvalues -- 4.64061 4.65833 4.66336 4.67684 4.68417 Alpha virt. eigenvalues -- 4.71601 4.75672 4.77717 4.82077 4.83051 Alpha virt. eigenvalues -- 4.90021 4.92289 4.96267 4.97405 5.00881 Alpha virt. eigenvalues -- 5.05066 5.06191 5.09348 5.09925 5.12714 Alpha virt. eigenvalues -- 5.15965 5.19354 5.22557 5.23576 5.26783 Alpha virt. eigenvalues -- 5.28323 5.30626 5.31325 5.34618 5.34795 Alpha virt. eigenvalues -- 5.38225 5.40406 5.40543 5.46141 5.49122 Alpha virt. eigenvalues -- 5.51198 5.52095 5.56881 5.58553 5.60510 Alpha virt. eigenvalues -- 5.63773 5.67610 5.68891 5.69301 5.73032 Alpha virt. eigenvalues -- 5.86312 5.93548 6.12670 6.20387 6.26789 Alpha virt. eigenvalues -- 6.40443 6.45570 6.54104 6.67502 6.73948 Alpha virt. eigenvalues -- 6.81796 6.83715 6.84509 6.87184 6.93910 Alpha virt. eigenvalues -- 7.12363 7.22353 7.26197 7.52607 7.66104 Alpha virt. eigenvalues -- 23.18903 23.61446 23.71789 23.79670 23.90282 Alpha virt. eigenvalues -- 44.38296 44.58756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.705935 -0.037965 -0.059347 -0.001555 -0.003440 -0.030309 2 C -0.037965 5.715211 -0.064592 -0.162936 -0.046738 0.036215 3 C -0.059347 -0.064592 5.783523 0.508803 0.463709 0.034654 4 H -0.001555 -0.162936 0.508803 0.571047 -0.053571 0.005895 5 H -0.003440 -0.046738 0.463709 -0.053571 0.525132 -0.007158 6 C -0.030309 0.036215 0.034654 0.005895 -0.007158 4.935715 7 O -0.000037 -0.025447 0.039029 0.019320 0.000109 0.135965 8 H 0.060141 0.027611 -0.074543 -0.016814 0.004654 -0.033162 9 C -0.001895 0.005604 -0.002282 -0.001540 -0.000668 0.026741 10 H 0.000103 0.000439 -0.000116 -0.000064 -0.000025 -0.081319 11 H 0.000091 0.000009 -0.000562 -0.000490 0.000061 -0.018057 12 H 0.000079 -0.000409 0.000573 0.000032 0.000014 -0.018969 13 C -0.034112 -0.036338 -0.075870 0.001822 -0.007913 0.003493 14 H 0.006094 -0.055942 0.016900 0.001183 -0.001785 0.003231 15 H 0.007438 -0.019059 -0.041883 0.001571 -0.012227 -0.000408 16 H -0.010012 -0.049039 -0.011190 -0.000488 0.000099 -0.000479 17 H 0.031303 0.008238 -0.063666 -0.016470 0.003474 0.298933 7 8 9 10 11 12 1 O -0.000037 0.060141 -0.001895 0.000103 0.000091 0.000079 2 C -0.025447 0.027611 0.005604 0.000439 0.000009 -0.000409 3 C 0.039029 -0.074543 -0.002282 -0.000116 -0.000562 0.000573 4 H 0.019320 -0.016814 -0.001540 -0.000064 -0.000490 0.000032 5 H 0.000109 0.004654 -0.000668 -0.000025 0.000061 0.000014 6 C 0.135965 -0.033162 0.026741 -0.081319 -0.018057 -0.018969 7 O 8.707215 -0.115190 -0.072776 0.016920 -0.003738 -0.011398 8 H -0.115190 0.687051 0.004468 -0.000892 0.000627 0.000614 9 C -0.072776 0.004468 5.884069 0.431771 0.395152 0.397557 10 H 0.016920 -0.000892 0.431771 0.382015 0.000544 0.009951 11 H -0.003738 0.000627 0.395152 0.000544 0.370178 0.013510 12 H -0.011398 0.000614 0.397557 0.009951 0.013510 0.348689 13 C -0.003490 -0.024211 0.000171 0.000007 -0.000002 -0.000007 14 H 0.000564 -0.006124 0.000043 0.000001 -0.000007 -0.000001 15 H -0.000079 -0.004574 -0.000016 0.000000 0.000001 0.000000 16 H -0.000055 0.007049 -0.000001 0.000000 0.000000 0.000000 17 H -0.046263 0.033057 -0.090556 0.000718 -0.004189 -0.012349 13 14 15 16 17 1 O -0.034112 0.006094 0.007438 -0.010012 0.031303 2 C -0.036338 -0.055942 -0.019059 -0.049039 0.008238 3 C -0.075870 0.016900 -0.041883 -0.011190 -0.063666 4 H 0.001822 0.001183 0.001571 -0.000488 -0.016470 5 H -0.007913 -0.001785 -0.012227 0.000099 0.003474 6 C 0.003493 0.003231 -0.000408 -0.000479 0.298933 7 O -0.003490 0.000564 -0.000079 -0.000055 -0.046263 8 H -0.024211 -0.006124 -0.004574 0.007049 0.033057 9 C 0.000171 0.000043 -0.000016 -0.000001 -0.090556 10 H 0.000007 0.000001 0.000000 0.000000 0.000718 11 H -0.000002 -0.000007 0.000001 0.000000 -0.004189 12 H -0.000007 -0.000001 0.000000 0.000000 -0.012349 13 C 6.015087 0.414925 0.410952 0.421579 -0.001212 14 H 0.414925 0.363720 0.010083 0.011480 -0.003359 15 H 0.410952 0.010083 0.364098 0.015463 0.000085 16 H 0.421579 0.011480 0.015463 0.352789 0.000614 17 H -0.001212 -0.003359 0.000085 0.000614 0.748206 Mulliken charges: 1 1 O -0.632512 2 C 0.705136 3 C -0.453141 4 H 0.144255 5 H 0.136274 6 C 0.709018 7 O -0.640649 8 H 0.450238 9 C -0.975843 10 H 0.239946 11 H 0.246872 12 H 0.272113 13 C -1.084882 14 H 0.238994 15 H 0.268554 16 H 0.262191 17 H 0.113436 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.182274 2 C 0.705136 3 C -0.172612 6 C 0.822454 7 O -0.640649 9 C -0.216912 13 C -0.315144 Electronic spatial extent (au): = 1270.0092 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8955 Y= -2.7895 Z= 1.5936 Tot= 4.3249 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1464 YY= -48.3192 ZZ= -44.7380 XY= -0.2265 XZ= -2.2185 YZ= 0.9222 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2548 YY= -5.9180 ZZ= -2.3368 XY= -0.2265 XZ= -2.2185 YZ= 0.9222 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7732 YYY= -38.9596 ZZZ= 15.5027 XYY= -0.3226 XXY= -19.5817 XXZ= 14.0047 XZZ= -7.1712 YZZ= -12.2882 YYZ= 2.6430 XYZ= -3.3199 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1178.8987 YYYY= -228.0567 ZZZZ= -165.7758 XXXY= 57.2492 XXXZ= 4.2852 YYYX= 60.6573 YYYZ= -4.6187 ZZZX= 15.5991 ZZZY= -7.9651 XXYY= -259.4496 XXZZ= -245.2728 YYZZ= -65.2940 XXYZ= 2.7454 YYXZ= -4.3291 ZZXY= 18.1555 N-N= 2.926100274214D+02 E-N=-1.395741334540D+03 KE= 3.453058783485D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.000 4.817 85.902 4.769 3.093 84.625 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000006578 -0.000044657 0.000011468 2 6 0.000016352 0.000003736 0.000014606 3 6 0.000015622 -0.000016921 -0.000003138 4 1 0.000029167 -0.000034056 0.000026744 5 1 0.000023243 0.000024028 0.000000496 6 6 -0.000012509 -0.000014787 -0.000026583 7 8 -0.000015389 -0.000078073 0.000065588 8 1 0.000001158 -0.000033073 0.000023075 9 6 -0.000029148 -0.000019710 -0.000040891 10 1 0.000053856 0.000008356 0.000083801 11 1 -0.000069067 0.000136645 0.000005032 12 1 -0.000008777 -0.000006219 -0.000021196 13 6 0.000027859 0.000026845 -0.000014143 14 1 0.000044439 0.000004862 -0.000016901 15 1 0.000031189 0.000046229 -0.000013506 16 1 -0.000010135 0.000009007 -0.000001224 17 1 -0.000104438 -0.000012212 -0.000093226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136645 RMS 0.000040712 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt195 Step number 1 out of a maximum of 40 Point Number: 102 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 10.19139 # OF POINTS ALONG THE PATH = 195 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.182917 1.237684 0.216914 2 6 0 1.674423 0.051484 -0.226580 3 6 0 1.110109 -0.673897 -1.192035 4 1 0 0.217039 -0.340933 -1.702991 5 1 0 1.554767 -1.610728 -1.489834 6 6 0 -1.873925 0.470846 0.216969 7 8 0 -1.497965 1.373121 -0.496896 8 1 0 0.322465 1.425983 -0.200837 9 6 0 -3.288478 0.023434 0.326769 10 1 0 -3.936998 0.605662 -0.321417 11 1 0 -3.341427 -1.036763 0.071444 12 1 0 -3.606628 0.111389 1.367272 13 6 0 2.919249 -0.327903 0.505301 14 1 0 2.713591 -0.407535 1.573643 15 1 0 3.311473 -1.274601 0.144289 16 1 0 3.676446 0.446647 0.375842 17 1 0 -1.137060 -0.073891 0.832148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.358431 0.000000 3 C 2.375832 1.332940 0.000000 4 H 2.666643 2.111338 1.081441 0.000000 5 H 3.341364 2.091190 1.078915 1.856699 0.000000 6 C 3.151559 3.600468 3.492876 2.952518 4.359134 7 O 2.777588 3.447294 3.387558 2.708114 4.382745 8 H 0.974859 1.928133 2.452009 2.321545 3.521604 9 C 4.634635 4.993733 4.705380 4.067104 5.424717 10 H 5.186790 5.639517 5.279066 4.478930 6.036313 11 H 5.065962 5.141192 4.641576 4.036767 5.171049 12 H 5.052881 5.516652 5.423498 4.924585 6.145628 13 C 2.355648 1.493042 2.504724 3.489794 2.736424 14 H 2.624961 2.128702 3.207971 4.119896 3.489332 15 H 3.293569 2.139153 2.644354 3.722862 2.422676 16 H 2.620817 2.127713 3.209352 4.112095 3.495006 17 H 2.735149 3.006836 3.083358 2.886491 3.872907 6 7 8 9 10 6 C 0.000000 7 O 1.210392 0.000000 8 H 2.431250 1.845104 0.000000 9 C 1.487681 2.388726 3.909529 0.000000 10 H 2.136424 2.562942 4.339412 1.086146 0.000000 11 H 2.108940 3.086892 4.423049 1.091793 1.790700 12 H 2.110608 3.084404 4.429999 1.091606 1.790285 13 C 4.867818 4.838352 3.212169 6.220224 6.968725 14 H 4.863889 5.019469 3.496863 6.145345 6.989146 15 H 5.471765 5.527408 4.043072 6.728859 7.502840 16 H 5.552697 5.328654 3.541306 6.977943 7.646960 17 H 1.103700 1.997612 2.333858 2.212121 3.103572 11 12 13 14 15 11 H 0.000000 12 H 1.751501 0.000000 13 C 6.315598 6.597199 0.000000 14 H 6.270230 6.344844 1.090867 0.000000 15 H 6.657549 7.160780 1.086464 1.775477 0.000000 16 H 7.179395 7.357887 1.090888 1.758250 1.774688 17 H 2.522901 2.533663 4.077376 3.935562 4.658788 16 17 16 H 0.000000 17 H 4.863026 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4484358 1.0160117 0.9723987 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 292.4610487458 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.182917 1.237684 0.216914 2 C 2 1.9255 1.100 1.674423 0.051484 -0.226580 3 C 3 1.9255 1.100 1.110109 -0.673897 -1.192035 4 H 4 1.4430 1.100 0.217039 -0.340933 -1.702991 5 H 5 1.4430 1.100 1.554767 -1.610728 -1.489834 6 C 6 1.9255 1.100 -1.873925 0.470846 0.216969 7 O 7 1.7500 1.100 -1.497965 1.373121 -0.496896 8 H 8 1.4430 1.100 0.322465 1.425983 -0.200837 9 C 9 1.9255 1.100 -3.288478 0.023434 0.326769 10 H 10 1.4430 1.100 -3.936998 0.605662 -0.321417 11 H 11 1.4430 1.100 -3.341427 -1.036763 0.071444 12 H 12 1.4430 1.100 -3.606628 0.111389 1.367272 13 C 13 1.9255 1.100 2.919249 -0.327903 0.505301 14 H 14 1.4430 1.100 2.713591 -0.407535 1.573643 15 H 15 1.4430 1.100 3.311473 -1.274601 0.144289 16 H 16 1.4430 1.100 3.676446 0.446647 0.375842 17 H 17 1.4430 1.100 -1.137060 -0.073891 0.832148 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.71D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000037 -0.002640 0.001371 Rot= 1.000000 -0.000516 0.000179 -0.000100 Ang= -0.06 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6143283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1416. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1430 1173. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1416. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 1405 868. Error on total polarization charges = 0.01206 SCF Done: E(RM062X) = -346.967871080 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.83546131D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.65157 -19.64086 -10.64892 -10.59948 -10.54715 Alpha occ. eigenvalues -- -10.53086 -10.51227 -1.20008 -1.17268 -0.87498 Alpha occ. eigenvalues -- -0.85980 -0.78529 -0.68067 -0.67118 -0.58542 Alpha occ. eigenvalues -- -0.56077 -0.53885 -0.53344 -0.52468 -0.50873 Alpha occ. eigenvalues -- -0.47310 -0.45997 -0.45022 -0.43799 -0.43368 Alpha occ. eigenvalues -- -0.42291 -0.35577 -0.28746 Alpha virt. eigenvalues -- -0.00082 0.01313 0.02913 0.03853 0.03972 Alpha virt. eigenvalues -- 0.05233 0.05861 0.07197 0.07349 0.07874 Alpha virt. eigenvalues -- 0.08963 0.09426 0.10219 0.10841 0.11605 Alpha virt. eigenvalues -- 0.12401 0.13963 0.14315 0.15118 0.15519 Alpha virt. eigenvalues -- 0.16394 0.17282 0.17504 0.17974 0.18908 Alpha virt. eigenvalues -- 0.19493 0.20898 0.21991 0.22604 0.22988 Alpha virt. eigenvalues -- 0.23530 0.24226 0.25152 0.25624 0.25838 Alpha virt. eigenvalues -- 0.26203 0.26558 0.26868 0.27380 0.27712 Alpha virt. eigenvalues -- 0.28147 0.28942 0.29274 0.29623 0.30001 Alpha virt. eigenvalues -- 0.30822 0.31471 0.31765 0.32300 0.32604 Alpha virt. eigenvalues -- 0.33253 0.33895 0.34142 0.34515 0.34761 Alpha virt. eigenvalues -- 0.35334 0.36592 0.37220 0.37823 0.38633 Alpha virt. eigenvalues -- 0.39109 0.39595 0.39940 0.41201 0.41504 Alpha virt. eigenvalues -- 0.42186 0.42357 0.42895 0.43293 0.43757 Alpha virt. eigenvalues -- 0.44744 0.45542 0.45921 0.46245 0.47830 Alpha virt. eigenvalues -- 0.48416 0.48774 0.49225 0.50518 0.51527 Alpha virt. eigenvalues -- 0.51640 0.52535 0.53590 0.54522 0.54658 Alpha virt. eigenvalues -- 0.55991 0.56672 0.57250 0.57718 0.58211 Alpha virt. eigenvalues -- 0.60262 0.61395 0.62393 0.63281 0.64153 Alpha virt. eigenvalues -- 0.64806 0.65362 0.66060 0.67017 0.68239 Alpha virt. eigenvalues -- 0.69333 0.70048 0.70654 0.71602 0.72159 Alpha virt. eigenvalues -- 0.72894 0.73726 0.73878 0.74710 0.75181 Alpha virt. eigenvalues -- 0.75356 0.76522 0.77122 0.77732 0.78881 Alpha virt. eigenvalues -- 0.79488 0.79681 0.81338 0.83094 0.83291 Alpha virt. eigenvalues -- 0.84215 0.85145 0.86255 0.89147 0.90456 Alpha virt. eigenvalues -- 0.91940 0.94158 0.95993 0.96808 0.98660 Alpha virt. eigenvalues -- 0.99711 1.00484 1.00660 1.01536 1.03477 Alpha virt. eigenvalues -- 1.04865 1.06730 1.07129 1.07979 1.09303 Alpha virt. eigenvalues -- 1.10350 1.11938 1.12828 1.14691 1.14872 Alpha virt. eigenvalues -- 1.18710 1.18937 1.21323 1.22324 1.23257 Alpha virt. eigenvalues -- 1.24992 1.25058 1.26055 1.27054 1.27302 Alpha virt. eigenvalues -- 1.28789 1.29974 1.31194 1.33055 1.33308 Alpha virt. eigenvalues -- 1.34547 1.36985 1.38441 1.39512 1.40368 Alpha virt. eigenvalues -- 1.41470 1.43539 1.46285 1.49350 1.51644 Alpha virt. eigenvalues -- 1.54007 1.54862 1.56229 1.58693 1.59508 Alpha virt. eigenvalues -- 1.61410 1.62797 1.63425 1.64389 1.64905 Alpha virt. eigenvalues -- 1.65532 1.65823 1.68223 1.68732 1.70856 Alpha virt. eigenvalues -- 1.72729 1.76503 1.81607 1.83701 1.84237 Alpha virt. eigenvalues -- 1.85564 1.87855 1.88866 1.90581 1.92706 Alpha virt. eigenvalues -- 1.94112 2.00414 2.02316 2.06555 2.08316 Alpha virt. eigenvalues -- 2.09618 2.11590 2.13813 2.17731 2.19450 Alpha virt. eigenvalues -- 2.20004 2.22454 2.27230 2.30354 2.31082 Alpha virt. eigenvalues -- 2.35938 2.41552 2.44740 2.48311 2.52608 Alpha virt. eigenvalues -- 2.54822 2.58192 2.63516 2.68091 2.70042 Alpha virt. eigenvalues -- 2.71026 2.74016 2.75270 2.79102 2.79993 Alpha virt. eigenvalues -- 2.81784 2.82943 2.83590 2.85298 2.87088 Alpha virt. eigenvalues -- 2.87815 2.89147 2.90620 2.91712 2.93106 Alpha virt. eigenvalues -- 2.94159 2.94617 2.96500 2.98566 3.00466 Alpha virt. eigenvalues -- 3.02088 3.03809 3.04671 3.05121 3.05406 Alpha virt. eigenvalues -- 3.05722 3.08152 3.09563 3.10692 3.11580 Alpha virt. eigenvalues -- 3.13848 3.15146 3.16412 3.20891 3.22553 Alpha virt. eigenvalues -- 3.23402 3.24278 3.26023 3.27208 3.28722 Alpha virt. eigenvalues -- 3.30852 3.31673 3.32602 3.33166 3.36677 Alpha virt. eigenvalues -- 3.37090 3.38341 3.40316 3.42266 3.44777 Alpha virt. eigenvalues -- 3.45966 3.47725 3.48310 3.50042 3.51275 Alpha virt. eigenvalues -- 3.51596 3.52835 3.53774 3.54282 3.54901 Alpha virt. eigenvalues -- 3.55823 3.59744 3.61873 3.64671 3.66219 Alpha virt. eigenvalues -- 3.68258 3.69751 3.71143 3.72774 3.73214 Alpha virt. eigenvalues -- 3.74485 3.78340 3.79105 3.85557 3.87019 Alpha virt. eigenvalues -- 3.88715 3.90065 3.90252 3.91992 3.93124 Alpha virt. eigenvalues -- 3.95971 3.96895 3.98702 3.98934 4.01504 Alpha virt. eigenvalues -- 4.01796 4.03784 4.07215 4.09186 4.09521 Alpha virt. eigenvalues -- 4.09930 4.11977 4.12677 4.13258 4.13950 Alpha virt. eigenvalues -- 4.16804 4.17746 4.19261 4.21064 4.21485 Alpha virt. eigenvalues -- 4.24127 4.25292 4.28506 4.28589 4.34978 Alpha virt. eigenvalues -- 4.35404 4.37143 4.37441 4.43073 4.45823 Alpha virt. eigenvalues -- 4.47736 4.51809 4.54060 4.60481 4.61417 Alpha virt. eigenvalues -- 4.64025 4.65830 4.66314 4.67678 4.68386 Alpha virt. eigenvalues -- 4.71596 4.75673 4.77726 4.82085 4.83026 Alpha virt. eigenvalues -- 4.90044 4.92259 4.96238 4.97392 5.00882 Alpha virt. eigenvalues -- 5.05080 5.06183 5.09329 5.09912 5.12711 Alpha virt. eigenvalues -- 5.15956 5.19333 5.22550 5.23572 5.26807 Alpha virt. eigenvalues -- 5.28333 5.30615 5.31309 5.34630 5.34798 Alpha virt. eigenvalues -- 5.38212 5.40370 5.40549 5.46170 5.49115 Alpha virt. eigenvalues -- 5.51226 5.52086 5.56854 5.58573 5.60453 Alpha virt. eigenvalues -- 5.63759 5.67602 5.68888 5.69301 5.73045 Alpha virt. eigenvalues -- 5.86321 5.93585 6.12620 6.20386 6.26829 Alpha virt. eigenvalues -- 6.40466 6.45592 6.54118 6.67473 6.73957 Alpha virt. eigenvalues -- 6.81754 6.83680 6.84455 6.87142 6.93893 Alpha virt. eigenvalues -- 7.12381 7.22331 7.26252 7.52707 7.66165 Alpha virt. eigenvalues -- 23.18887 23.61419 23.71782 23.79648 23.90283 Alpha virt. eigenvalues -- 44.38215 44.58790 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.705423 -0.034784 -0.060534 -0.001723 -0.003383 -0.029848 2 C -0.034784 5.703787 -0.055046 -0.161996 -0.046772 0.034863 3 C -0.060534 -0.055046 5.773802 0.507870 0.464012 0.035365 4 H -0.001723 -0.161996 0.507870 0.572169 -0.053627 0.005609 5 H -0.003383 -0.046772 0.464012 -0.053627 0.524941 -0.007088 6 C -0.029848 0.034863 0.035365 0.005609 -0.007088 4.929550 7 O -0.000100 -0.025126 0.038075 0.019834 0.000112 0.137958 8 H 0.059241 0.026586 -0.073409 -0.016746 0.004628 -0.032937 9 C -0.001808 0.005303 -0.001980 -0.001604 -0.000632 0.029323 10 H 0.000098 0.000441 -0.000101 -0.000086 -0.000024 -0.082077 11 H 0.000097 0.000005 -0.000579 -0.000470 0.000059 -0.018141 12 H 0.000066 -0.000395 0.000561 0.000037 0.000013 -0.018982 13 C -0.033964 -0.037923 -0.075624 0.001727 -0.007776 0.003433 14 H 0.005899 -0.055651 0.016533 0.001144 -0.001759 0.003143 15 H 0.007531 -0.019346 -0.041537 0.001609 -0.012276 -0.000370 16 H -0.009962 -0.049105 -0.011041 -0.000481 0.000084 -0.000464 17 H 0.030483 0.009164 -0.063381 -0.016463 0.003390 0.299800 7 8 9 10 11 12 1 O -0.000100 0.059241 -0.001808 0.000098 0.000097 0.000066 2 C -0.025126 0.026586 0.005303 0.000441 0.000005 -0.000395 3 C 0.038075 -0.073409 -0.001980 -0.000101 -0.000579 0.000561 4 H 0.019834 -0.016746 -0.001604 -0.000086 -0.000470 0.000037 5 H 0.000112 0.004628 -0.000632 -0.000024 0.000059 0.000013 6 C 0.137958 -0.032937 0.029323 -0.082077 -0.018141 -0.018982 7 O 8.707565 -0.116323 -0.074001 0.017533 -0.003858 -0.011281 8 H -0.116323 0.687741 0.004463 -0.000953 0.000637 0.000623 9 C -0.074001 0.004463 5.880212 0.431403 0.395924 0.397808 10 H 0.017533 -0.000953 0.431403 0.383405 0.000323 0.009792 11 H -0.003858 0.000637 0.395924 0.000323 0.369667 0.013545 12 H -0.011281 0.000623 0.397808 0.009792 0.013545 0.348554 13 C -0.003548 -0.024351 0.000179 0.000007 -0.000002 -0.000008 14 H 0.000552 -0.005967 0.000041 0.000001 -0.000007 -0.000001 15 H -0.000065 -0.004655 -0.000015 0.000000 0.000001 0.000000 16 H -0.000061 0.007048 -0.000000 0.000000 0.000000 0.000000 17 H -0.046636 0.032728 -0.089086 0.001029 -0.004513 -0.012361 13 14 15 16 17 1 O -0.033964 0.005899 0.007531 -0.009962 0.030483 2 C -0.037923 -0.055651 -0.019346 -0.049105 0.009164 3 C -0.075624 0.016533 -0.041537 -0.011041 -0.063381 4 H 0.001727 0.001144 0.001609 -0.000481 -0.016463 5 H -0.007776 -0.001759 -0.012276 0.000084 0.003390 6 C 0.003433 0.003143 -0.000370 -0.000464 0.299800 7 O -0.003548 0.000552 -0.000065 -0.000061 -0.046636 8 H -0.024351 -0.005967 -0.004655 0.007048 0.032728 9 C 0.000179 0.000041 -0.000015 -0.000000 -0.089086 10 H 0.000007 0.000001 0.000000 0.000000 0.001029 11 H -0.000002 -0.000007 0.000001 0.000000 -0.004513 12 H -0.000008 -0.000001 0.000000 0.000000 -0.012361 13 C 6.016841 0.414903 0.411126 0.421475 -0.001217 14 H 0.414903 0.363442 0.010179 0.011636 -0.003245 15 H 0.411126 0.010179 0.363930 0.015374 0.000054 16 H 0.421475 0.011636 0.015374 0.352612 0.000600 17 H -0.001217 -0.003245 0.000054 0.000600 0.748736 Mulliken charges: 1 1 O -0.632733 2 C 0.705996 3 C -0.452987 4 H 0.143196 5 H 0.136097 6 C 0.710862 7 O -0.640629 8 H 0.451645 9 C -0.975531 10 H 0.239208 11 H 0.247311 12 H 0.272029 13 C -1.085279 14 H 0.239155 15 H 0.268460 16 H 0.262283 17 H 0.110918 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.181088 2 C 0.705996 3 C -0.173694 6 C 0.821780 7 O -0.640629 9 C -0.216983 13 C -0.315381 Electronic spatial extent (au): = 1273.6159 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9146 Y= -2.7878 Z= 1.5772 Tot= 4.3307 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.0198 YY= -48.3229 ZZ= -44.7498 XY= -0.2132 XZ= -2.2169 YZ= 0.9135 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3444 YY= -5.9588 ZZ= -2.3856 XY= -0.2132 XZ= -2.2169 YZ= 0.9135 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.0242 YYY= -38.7239 ZZZ= 15.3805 XYY= -0.3441 XXY= -19.4882 XXZ= 13.9205 XZZ= -7.1862 YZZ= -12.2718 YYZ= 2.5819 XYZ= -3.2873 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1184.0536 YYYY= -227.1038 ZZZZ= -165.3036 XXXY= 57.4841 XXXZ= 4.3250 YYYX= 61.0665 YYYZ= -4.9786 ZZZX= 15.6709 ZZZY= -8.3118 XXYY= -260.0695 XXZZ= -246.2655 YYZZ= -65.0079 XXYZ= 2.6337 YYXZ= -4.2357 ZZXY= 18.2118 N-N= 2.924610487458D+02 E-N=-1.395444468323D+03 KE= 3.453057891901D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.041 4.811 85.914 4.712 3.145 84.558 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000005009 -0.000039363 0.000010926 2 6 0.000017766 0.000002001 0.000014107 3 6 0.000011706 -0.000014767 -0.000003527 4 1 0.000029723 -0.000032423 0.000027420 5 1 0.000019851 0.000021720 0.000000016 6 6 -0.000012733 -0.000011927 -0.000026405 7 8 -0.000014985 -0.000071883 0.000062727 8 1 0.000002934 -0.000030556 0.000021956 9 6 -0.000024658 -0.000019028 -0.000038277 10 1 0.000053909 0.000003392 0.000079813 11 1 -0.000062923 0.000130168 0.000003528 12 1 -0.000007871 -0.000008354 -0.000021335 13 6 0.000022498 0.000028246 -0.000016101 14 1 0.000040635 0.000005532 -0.000015666 15 1 0.000027841 0.000041765 -0.000014016 16 1 -0.000011930 0.000006543 -0.000001947 17 1 -0.000096773 -0.000011066 -0.000083219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130168 RMS 0.000038071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt196 Step number 1 out of a maximum of 40 Point Number: 103 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09979 NET REACTION COORDINATE UP TO THIS POINT = 10.29117 # OF POINTS ALONG THE PATH = 196 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.181221 1.231980 0.223057 2 6 0 1.678502 0.049791 -0.224505 3 6 0 1.115795 -0.676709 -1.190058 4 1 0 0.219253 -0.347896 -1.697656 5 1 0 1.565175 -1.610156 -1.491355 6 6 0 -1.879695 0.464430 0.214451 7 8 0 -1.498520 1.369129 -0.493566 8 1 0 0.319831 1.417703 -0.194051 9 6 0 -3.297884 0.029346 0.326768 10 1 0 -3.943604 0.623027 -0.313788 11 1 0 -3.362183 -1.028189 0.063225 12 1 0 -3.610614 0.112016 1.369358 13 6 0 2.927725 -0.323786 0.502892 14 1 0 2.725728 -0.407240 1.571632 15 1 0 3.324691 -1.267187 0.138473 16 1 0 3.679784 0.455703 0.373106 17 1 0 -1.145206 -0.091962 0.822017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.358370 0.000000 3 C 2.375767 1.332942 0.000000 4 H 2.666558 2.111336 1.081463 0.000000 5 H 3.341312 2.091214 1.078909 1.856708 0.000000 6 C 3.155695 3.609067 3.499685 2.953237 4.368158 7 O 2.777296 3.450582 3.391931 2.710859 4.388388 8 H 0.974918 1.928236 2.451968 2.321268 3.521620 9 C 4.638908 5.006869 4.720152 4.075642 5.444528 10 H 5.188724 5.651959 5.296667 4.493013 6.059737 11 H 5.077049 5.162686 4.663318 4.048479 5.199448 12 H 5.052723 5.524402 5.432461 4.928081 6.159411 13 C 2.355630 1.493059 2.504741 3.489817 2.736478 14 H 2.625109 2.128771 3.208026 4.119974 3.489381 15 H 3.293547 2.139187 2.644406 3.722931 2.422780 16 H 2.620675 2.127683 3.209343 4.112068 3.495076 17 H 2.742961 3.014735 3.082612 2.876805 3.873341 6 7 8 9 10 6 C 0.000000 7 O 1.210398 0.000000 8 H 2.431773 1.843495 0.000000 9 C 1.487674 2.388656 3.909815 0.000000 10 H 2.136331 2.562698 4.338517 1.086151 0.000000 11 H 2.109159 3.087132 4.427844 1.091774 1.790727 12 H 2.110471 3.084114 4.426903 1.091617 1.790251 13 C 4.880140 4.842576 3.212417 6.238103 6.984167 14 H 4.879720 5.026411 3.498055 6.166376 7.006872 15 H 5.485426 5.532902 4.043314 6.750922 7.523667 16 H 5.561749 5.329194 3.540677 6.990835 7.656100 17 H 1.103713 1.997593 2.336197 2.212241 3.103594 11 12 13 14 15 11 H 0.000000 12 H 1.751505 0.000000 13 C 6.344481 6.609884 0.000000 14 H 6.302660 6.360800 1.090858 0.000000 15 H 6.691567 7.177446 1.086457 1.775446 0.000000 16 H 7.203281 7.366176 1.090889 1.758225 1.774681 17 H 2.523346 2.533659 4.091986 3.955433 4.672083 16 17 16 H 0.000000 17 H 4.876677 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4803478 1.0118326 0.9684823 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 292.3127150448 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.181221 1.231980 0.223057 2 C 2 1.9255 1.100 1.678502 0.049791 -0.224505 3 C 3 1.9255 1.100 1.115795 -0.676709 -1.190058 4 H 4 1.4430 1.100 0.219253 -0.347896 -1.697656 5 H 5 1.4430 1.100 1.565175 -1.610156 -1.491355 6 C 6 1.9255 1.100 -1.879695 0.464430 0.214451 7 O 7 1.7500 1.100 -1.498520 1.369129 -0.493566 8 H 8 1.4430 1.100 0.319831 1.417703 -0.194051 9 C 9 1.9255 1.100 -3.297884 0.029346 0.326768 10 H 10 1.4430 1.100 -3.943604 0.623027 -0.313788 11 H 11 1.4430 1.100 -3.362183 -1.028189 0.063225 12 H 12 1.4430 1.100 -3.610614 0.112016 1.369358 13 C 13 1.9255 1.100 2.927725 -0.323786 0.502892 14 H 14 1.4430 1.100 2.725728 -0.407240 1.571632 15 H 15 1.4430 1.100 3.324691 -1.267187 0.138473 16 H 16 1.4430 1.100 3.679784 0.455703 0.373106 17 H 17 1.4430 1.100 -1.145206 -0.091962 0.822017 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.71D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000052 -0.002597 0.001440 Rot= 1.000000 -0.000598 0.000156 -0.000099 Ang= -0.07 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6074787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1419. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1422 1161. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1419. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1397 864. Error on total polarization charges = 0.01206 SCF Done: E(RM062X) = -346.967886363 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.84845504D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.65167 -19.64078 -10.64902 -10.59945 -10.54719 Alpha occ. eigenvalues -- -10.53083 -10.51223 -1.20017 -1.17263 -0.87494 Alpha occ. eigenvalues -- -0.85985 -0.78526 -0.68074 -0.67118 -0.58547 Alpha occ. eigenvalues -- -0.56077 -0.53878 -0.53349 -0.52476 -0.50870 Alpha occ. eigenvalues -- -0.47314 -0.45995 -0.45025 -0.43787 -0.43373 Alpha occ. eigenvalues -- -0.42293 -0.35586 -0.28740 Alpha virt. eigenvalues -- -0.00089 0.01314 0.02913 0.03855 0.03976 Alpha virt. eigenvalues -- 0.05220 0.05869 0.07197 0.07359 0.07861 Alpha virt. eigenvalues -- 0.08961 0.09445 0.10223 0.10829 0.11572 Alpha virt. eigenvalues -- 0.12414 0.13957 0.14324 0.15089 0.15522 Alpha virt. eigenvalues -- 0.16401 0.17283 0.17515 0.18013 0.18867 Alpha virt. eigenvalues -- 0.19522 0.20882 0.22027 0.22587 0.22964 Alpha virt. eigenvalues -- 0.23543 0.24247 0.25142 0.25625 0.25830 Alpha virt. eigenvalues -- 0.26181 0.26557 0.26862 0.27392 0.27708 Alpha virt. eigenvalues -- 0.28157 0.28943 0.29266 0.29634 0.29989 Alpha virt. eigenvalues -- 0.30820 0.31477 0.31789 0.32274 0.32575 Alpha virt. eigenvalues -- 0.33246 0.33876 0.34116 0.34475 0.34778 Alpha virt. eigenvalues -- 0.35354 0.36634 0.37175 0.37838 0.38609 Alpha virt. eigenvalues -- 0.39060 0.39613 0.39939 0.41171 0.41480 Alpha virt. eigenvalues -- 0.42169 0.42342 0.42876 0.43288 0.43760 Alpha virt. eigenvalues -- 0.44758 0.45579 0.45854 0.46227 0.47896 Alpha virt. eigenvalues -- 0.48432 0.48797 0.49268 0.50551 0.51515 Alpha virt. eigenvalues -- 0.51656 0.52483 0.53576 0.54524 0.54604 Alpha virt. eigenvalues -- 0.56023 0.56610 0.57180 0.57701 0.58276 Alpha virt. eigenvalues -- 0.60224 0.61368 0.62401 0.63262 0.64185 Alpha virt. eigenvalues -- 0.64800 0.65364 0.66046 0.67031 0.68202 Alpha virt. eigenvalues -- 0.69320 0.70065 0.70661 0.71563 0.72131 Alpha virt. eigenvalues -- 0.72980 0.73673 0.73896 0.74675 0.75208 Alpha virt. eigenvalues -- 0.75359 0.76448 0.77083 0.77762 0.78880 Alpha virt. eigenvalues -- 0.79458 0.79639 0.81273 0.83126 0.83289 Alpha virt. eigenvalues -- 0.84297 0.85160 0.86300 0.89241 0.90425 Alpha virt. eigenvalues -- 0.91961 0.94148 0.95989 0.96767 0.98702 Alpha virt. eigenvalues -- 0.99689 1.00449 1.00577 1.01470 1.03410 Alpha virt. eigenvalues -- 1.04850 1.06729 1.07145 1.07964 1.09303 Alpha virt. eigenvalues -- 1.10321 1.11973 1.12815 1.14679 1.14804 Alpha virt. eigenvalues -- 1.18676 1.18889 1.21290 1.22299 1.23233 Alpha virt. eigenvalues -- 1.25026 1.25066 1.26033 1.27079 1.27305 Alpha virt. eigenvalues -- 1.28739 1.29932 1.31178 1.32966 1.33287 Alpha virt. eigenvalues -- 1.34491 1.36993 1.38351 1.39439 1.40419 Alpha virt. eigenvalues -- 1.41451 1.43448 1.46273 1.49360 1.51613 Alpha virt. eigenvalues -- 1.53947 1.54889 1.56220 1.58728 1.59557 Alpha virt. eigenvalues -- 1.61411 1.62735 1.63450 1.64385 1.64935 Alpha virt. eigenvalues -- 1.65488 1.65767 1.68217 1.68729 1.70891 Alpha virt. eigenvalues -- 1.72736 1.76505 1.81601 1.83705 1.84060 Alpha virt. eigenvalues -- 1.85567 1.87850 1.88878 1.90568 1.92615 Alpha virt. eigenvalues -- 1.94074 2.00464 2.02328 2.06577 2.08338 Alpha virt. eigenvalues -- 2.09585 2.11488 2.13779 2.17666 2.19461 Alpha virt. eigenvalues -- 2.20011 2.22419 2.27156 2.30373 2.31064 Alpha virt. eigenvalues -- 2.36004 2.41552 2.44764 2.48322 2.52667 Alpha virt. eigenvalues -- 2.54777 2.58194 2.63500 2.68137 2.69987 Alpha virt. eigenvalues -- 2.71002 2.74014 2.75238 2.79064 2.79999 Alpha virt. eigenvalues -- 2.81791 2.82944 2.83538 2.85256 2.87083 Alpha virt. eigenvalues -- 2.87825 2.89123 2.90662 2.91726 2.93099 Alpha virt. eigenvalues -- 2.94131 2.94631 2.96431 2.98558 3.00472 Alpha virt. eigenvalues -- 3.02106 3.03730 3.04631 3.05138 3.05426 Alpha virt. eigenvalues -- 3.05763 3.08126 3.09341 3.10666 3.11592 Alpha virt. eigenvalues -- 3.13859 3.15099 3.16419 3.20815 3.22508 Alpha virt. eigenvalues -- 3.23332 3.24294 3.26000 3.27244 3.28695 Alpha virt. eigenvalues -- 3.30815 3.31663 3.32593 3.33110 3.36715 Alpha virt. eigenvalues -- 3.37015 3.38190 3.40284 3.42224 3.44756 Alpha virt. eigenvalues -- 3.45974 3.47731 3.48306 3.50003 3.51244 Alpha virt. eigenvalues -- 3.51593 3.52843 3.53747 3.54188 3.54917 Alpha virt. eigenvalues -- 3.55808 3.59724 3.61877 3.64619 3.66244 Alpha virt. eigenvalues -- 3.68272 3.69736 3.71172 3.72764 3.73202 Alpha virt. eigenvalues -- 3.74552 3.78348 3.79221 3.85542 3.86987 Alpha virt. eigenvalues -- 3.88709 3.90073 3.90262 3.91976 3.93032 Alpha virt. eigenvalues -- 3.95903 3.96918 3.98685 3.98893 4.01477 Alpha virt. eigenvalues -- 4.01724 4.03781 4.07204 4.09186 4.09496 Alpha virt. eigenvalues -- 4.09907 4.11977 4.12618 4.13259 4.13888 Alpha virt. eigenvalues -- 4.16773 4.17725 4.19237 4.21079 4.21493 Alpha virt. eigenvalues -- 4.24052 4.25295 4.28522 4.28604 4.34921 Alpha virt. eigenvalues -- 4.35402 4.37127 4.37402 4.43040 4.45795 Alpha virt. eigenvalues -- 4.47724 4.51798 4.54068 4.60510 4.61436 Alpha virt. eigenvalues -- 4.63989 4.65822 4.66284 4.67680 4.68360 Alpha virt. eigenvalues -- 4.71591 4.75676 4.77725 4.82092 4.83001 Alpha virt. eigenvalues -- 4.90066 4.92224 4.96210 4.97381 5.00882 Alpha virt. eigenvalues -- 5.05087 5.06179 5.09311 5.09900 5.12706 Alpha virt. eigenvalues -- 5.15945 5.19313 5.22541 5.23568 5.26823 Alpha virt. eigenvalues -- 5.28339 5.30600 5.31294 5.34642 5.34809 Alpha virt. eigenvalues -- 5.38200 5.40335 5.40553 5.46190 5.49102 Alpha virt. eigenvalues -- 5.51252 5.52069 5.56826 5.58595 5.60397 Alpha virt. eigenvalues -- 5.63746 5.67593 5.68886 5.69303 5.73058 Alpha virt. eigenvalues -- 5.86329 5.93622 6.12570 6.20384 6.26871 Alpha virt. eigenvalues -- 6.40488 6.45610 6.54140 6.67442 6.73967 Alpha virt. eigenvalues -- 6.81703 6.83626 6.84422 6.87097 6.93875 Alpha virt. eigenvalues -- 7.12397 7.22310 7.26308 7.52805 7.66228 Alpha virt. eigenvalues -- 23.18875 23.61392 23.71779 23.79623 23.90287 Alpha virt. eigenvalues -- 44.38135 44.58830 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.704826 -0.031475 -0.061760 -0.001927 -0.003326 -0.029383 2 C -0.031475 5.692326 -0.045653 -0.160945 -0.046812 0.033498 3 C -0.061760 -0.045653 5.764329 0.506816 0.464313 0.036068 4 H -0.001927 -0.160945 0.506816 0.573288 -0.053663 0.005263 5 H -0.003326 -0.046812 0.464313 -0.053663 0.524735 -0.007008 6 C -0.029383 0.033498 0.036068 0.005263 -0.007008 4.923501 7 O -0.000167 -0.024757 0.037052 0.020361 0.000113 0.139962 8 H 0.058392 0.025556 -0.072275 -0.016628 0.004597 -0.032575 9 C -0.001718 0.005011 -0.001695 -0.001677 -0.000595 0.031763 10 H 0.000091 0.000442 -0.000085 -0.000108 -0.000024 -0.082751 11 H 0.000102 0.000002 -0.000594 -0.000449 0.000057 -0.018268 12 H 0.000053 -0.000382 0.000549 0.000041 0.000012 -0.018978 13 C -0.033831 -0.039439 -0.075359 0.001630 -0.007615 0.003354 14 H 0.005701 -0.055368 0.016170 0.001102 -0.001731 0.003049 15 H 0.007629 -0.019628 -0.041188 0.001646 -0.012326 -0.000333 16 H -0.009905 -0.049200 -0.010881 -0.000472 0.000068 -0.000447 17 H 0.029651 0.010038 -0.063007 -0.016410 0.003303 0.300829 7 8 9 10 11 12 1 O -0.000167 0.058392 -0.001718 0.000091 0.000102 0.000053 2 C -0.024757 0.025556 0.005011 0.000442 0.000002 -0.000382 3 C 0.037052 -0.072275 -0.001695 -0.000085 -0.000594 0.000549 4 H 0.020361 -0.016628 -0.001677 -0.000108 -0.000449 0.000041 5 H 0.000113 0.004597 -0.000595 -0.000024 0.000057 0.000012 6 C 0.139962 -0.032575 0.031763 -0.082751 -0.018268 -0.018978 7 O 8.707859 -0.117453 -0.075231 0.018109 -0.003961 -0.011156 8 H -0.117453 0.688301 0.004480 -0.001011 0.000645 0.000631 9 C -0.075231 0.004480 5.876490 0.430947 0.396715 0.398015 10 H 0.018109 -0.001011 0.430947 0.384760 0.000122 0.009659 11 H -0.003961 0.000645 0.396715 0.000122 0.369188 0.013569 12 H -0.011156 0.000631 0.398015 0.009659 0.013569 0.348428 13 C -0.003594 -0.024484 0.000185 0.000007 -0.000001 -0.000008 14 H 0.000539 -0.005802 0.000039 0.000001 -0.000007 -0.000000 15 H -0.000052 -0.004739 -0.000014 0.000000 0.000001 0.000000 16 H -0.000066 0.007042 0.000000 0.000000 0.000000 0.000000 17 H -0.046974 0.032265 -0.087607 0.001346 -0.004830 -0.012365 13 14 15 16 17 1 O -0.033831 0.005701 0.007629 -0.009905 0.029651 2 C -0.039439 -0.055368 -0.019628 -0.049200 0.010038 3 C -0.075359 0.016170 -0.041188 -0.010881 -0.063007 4 H 0.001630 0.001102 0.001646 -0.000472 -0.016410 5 H -0.007615 -0.001731 -0.012326 0.000068 0.003303 6 C 0.003354 0.003049 -0.000333 -0.000447 0.300829 7 O -0.003594 0.000539 -0.000052 -0.000066 -0.046974 8 H -0.024484 -0.005802 -0.004739 0.007042 0.032265 9 C 0.000185 0.000039 -0.000014 0.000000 -0.087607 10 H 0.000007 0.000001 0.000000 0.000000 0.001346 11 H -0.000001 -0.000007 0.000001 0.000000 -0.004830 12 H -0.000008 -0.000000 0.000000 0.000000 -0.012365 13 C 6.018453 0.414866 0.411298 0.421383 -0.001216 14 H 0.414866 0.363185 0.010273 0.011793 -0.003126 15 H 0.411298 0.010273 0.363771 0.015275 0.000023 16 H 0.421383 0.011793 0.015275 0.352450 0.000585 17 H -0.001216 -0.003126 0.000023 0.000585 0.748946 Mulliken charges: 1 1 O -0.632952 2 C 0.706786 3 C -0.452801 4 H 0.142134 5 H 0.135901 6 C 0.712456 7 O -0.640582 8 H 0.453056 9 C -0.975105 10 H 0.238496 11 H 0.247708 12 H 0.271933 13 C -1.085630 14 H 0.239316 15 H 0.268364 16 H 0.262373 17 H 0.108547 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.179896 2 C 0.706786 3 C -0.174766 6 C 0.821003 7 O -0.640582 9 C -0.216968 13 C -0.315577 Electronic spatial extent (au): = 1277.2128 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9338 Y= -2.7866 Z= 1.5600 Tot= 4.3366 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.8930 YY= -48.3276 ZZ= -44.7608 XY= -0.1986 XZ= -2.2147 YZ= 0.9042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4341 YY= -6.0005 ZZ= -2.4336 XY= -0.1986 XZ= -2.2147 YZ= 0.9042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.2737 YYY= -38.4929 ZZZ= 15.2485 XYY= -0.3645 XXY= -19.3982 XXZ= 13.8281 XZZ= -7.2031 YZZ= -12.2564 YYZ= 2.5161 XYZ= -3.2534 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1189.1758 YYYY= -226.1900 ZZZZ= -164.8032 XXXY= 57.7127 XXXZ= 4.3840 YYYX= 61.4633 YYYZ= -5.3521 ZZZX= 15.7663 ZZZY= -8.6740 XXYY= -260.6996 XXZZ= -247.2427 YYZZ= -64.7203 XXYZ= 2.5151 YYXZ= -4.1305 ZZXY= 18.2655 N-N= 2.923127150448D+02 E-N=-1.395148878913D+03 KE= 3.453056858443D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.084 4.809 85.929 4.657 3.198 84.486 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000002247 -0.000031003 0.000010978 2 6 0.000019230 -0.000000845 0.000013056 3 6 0.000007751 -0.000011583 -0.000003402 4 1 0.000030562 -0.000030243 0.000028091 5 1 0.000017244 0.000017137 -0.000001097 6 6 -0.000012051 -0.000011127 -0.000025151 7 8 -0.000014909 -0.000067462 0.000059965 8 1 0.000005175 -0.000027947 0.000021219 9 6 -0.000022727 -0.000018923 -0.000038614 10 1 0.000056503 -0.000004401 0.000078058 11 1 -0.000055053 0.000128906 0.000004527 12 1 -0.000006960 -0.000011008 -0.000022439 13 6 0.000017045 0.000030055 -0.000019186 14 1 0.000035916 0.000005978 -0.000012819 15 1 0.000025205 0.000035650 -0.000014807 16 1 -0.000013252 0.000004128 -0.000002940 17 1 -0.000091926 -0.000007311 -0.000075440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128906 RMS 0.000036293 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt197 Step number 1 out of a maximum of 40 Point Number: 104 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09979 NET REACTION COORDINATE UP TO THIS POINT = 10.39097 # OF POINTS ALONG THE PATH = 197 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.179654 1.226240 0.229315 2 6 0 1.682570 0.048111 -0.222449 3 6 0 1.121278 -0.679470 -1.188016 4 1 0 0.221209 -0.354812 -1.692080 5 1 0 1.575286 -1.609490 -1.492931 6 6 0 -1.885541 0.458127 0.212218 7 8 0 -1.499050 1.365270 -0.489768 8 1 0 0.317257 1.409416 -0.186972 9 6 0 -3.307200 0.035133 0.326753 10 1 0 -3.949962 0.640304 -0.305962 11 1 0 -3.382621 -1.019447 0.054553 12 1 0 -3.614762 0.111896 1.371331 13 6 0 2.936291 -0.319642 0.500197 14 1 0 2.738204 -0.406926 1.569354 15 1 0 3.337892 -1.259697 0.132253 16 1 0 3.683153 0.464758 0.369974 17 1 0 -1.153658 -0.109771 0.812231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.358309 0.000000 3 C 2.375703 1.332945 0.000000 4 H 2.666477 2.111336 1.081484 0.000000 5 H 3.341260 2.091238 1.078904 1.856718 0.000000 6 C 3.160017 3.617798 3.506529 2.953915 4.377202 7 O 2.777024 3.453848 3.396267 2.713582 4.393981 8 H 0.974975 1.928338 2.451935 2.321007 3.521641 9 C 4.643284 5.019919 4.734617 4.083799 5.463945 10 H 5.190645 5.664193 5.313878 4.506689 6.082666 11 H 5.088025 5.183876 4.684514 4.059563 5.227207 12 H 5.052958 5.532262 5.441194 4.931224 6.172824 13 C 2.355611 1.493077 2.504758 3.489841 2.736531 14 H 2.625265 2.128845 3.208087 4.120065 3.489431 15 H 3.293523 2.139221 2.644457 3.722999 2.422882 16 H 2.620525 2.127650 3.209329 4.112034 3.495143 17 H 2.751192 3.023190 3.082350 2.867382 3.874282 6 7 8 9 10 6 C 0.000000 7 O 1.210399 0.000000 8 H 2.432411 1.841902 0.000000 9 C 1.487668 2.388593 3.910148 0.000000 10 H 2.136242 2.562485 4.337609 1.086142 0.000000 11 H 2.109344 3.087231 4.432472 1.091751 1.790703 12 H 2.110361 3.083970 4.424098 1.091618 1.790219 13 C 4.892640 4.846773 3.212660 6.255967 6.999419 14 H 4.895831 5.033387 3.499252 6.187599 7.024604 15 H 5.499234 5.538354 4.043551 6.772862 7.544193 16 H 5.570932 5.329663 3.540032 7.003676 7.664995 17 H 1.103711 1.997558 2.338787 2.212335 3.103592 11 12 13 14 15 11 H 0.000000 12 H 1.751494 0.000000 13 C 6.373145 6.622793 0.000000 14 H 6.335164 6.377191 1.090850 0.000000 15 H 6.725255 7.194163 1.086448 1.775417 0.000000 16 H 7.226861 7.374740 1.090891 1.758201 1.774672 17 H 2.523859 2.533527 4.107200 3.975944 4.686014 16 17 16 H 0.000000 17 H 4.890850 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5126600 1.0077106 0.9645548 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 292.1641287593 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.179654 1.226240 0.229315 2 C 2 1.9255 1.100 1.682570 0.048111 -0.222449 3 C 3 1.9255 1.100 1.121278 -0.679470 -1.188016 4 H 4 1.4430 1.100 0.221209 -0.354812 -1.692080 5 H 5 1.4430 1.100 1.575286 -1.609490 -1.492931 6 C 6 1.9255 1.100 -1.885541 0.458127 0.212218 7 O 7 1.7500 1.100 -1.499050 1.365270 -0.489768 8 H 8 1.4430 1.100 0.317257 1.409416 -0.186972 9 C 9 1.9255 1.100 -3.307200 0.035133 0.326753 10 H 10 1.4430 1.100 -3.949962 0.640304 -0.305962 11 H 11 1.4430 1.100 -3.382621 -1.019447 0.054553 12 H 12 1.4430 1.100 -3.614762 0.111896 1.371331 13 C 13 1.9255 1.100 2.936291 -0.319642 0.500197 14 H 14 1.4430 1.100 2.738204 -0.406926 1.569354 15 H 15 1.4430 1.100 3.337892 -1.259697 0.132253 16 H 16 1.4430 1.100 3.683153 0.464758 0.369974 17 H 17 1.4430 1.100 -1.153658 -0.109771 0.812231 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.70D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000077 -0.002577 0.001508 Rot= 1.000000 -0.000670 0.000131 -0.000099 Ang= -0.08 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6066252. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1383. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 1421 1165. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1383. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1312 127. Error on total polarization charges = 0.01206 SCF Done: E(RM062X) = -346.967900026 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.86896059D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 8.78D-02 6.85D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 4.48D-03 1.00D-02. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 1.48D-04 2.47D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 1.61D-06 2.11D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 1.13D-08 1.06D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 5.76D-11 8.06D-07. 39 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 2.46D-13 4.30D-08. 2 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 9.76D-16 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 329 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.65177 -19.64070 -10.64911 -10.59942 -10.54723 Alpha occ. eigenvalues -- -10.53081 -10.51220 -1.20027 -1.17258 -0.87490 Alpha occ. eigenvalues -- -0.85990 -0.78524 -0.68082 -0.67117 -0.58552 Alpha occ. eigenvalues -- -0.56076 -0.53872 -0.53355 -0.52485 -0.50867 Alpha occ. eigenvalues -- -0.47319 -0.45993 -0.45029 -0.43775 -0.43377 Alpha occ. eigenvalues -- -0.42296 -0.35594 -0.28735 Alpha virt. eigenvalues -- -0.00095 0.01314 0.02912 0.03858 0.03979 Alpha virt. eigenvalues -- 0.05207 0.05877 0.07196 0.07369 0.07847 Alpha virt. eigenvalues -- 0.08959 0.09463 0.10228 0.10816 0.11539 Alpha virt. eigenvalues -- 0.12428 0.13952 0.14332 0.15060 0.15526 Alpha virt. eigenvalues -- 0.16409 0.17282 0.17530 0.18051 0.18827 Alpha virt. eigenvalues -- 0.19550 0.20868 0.22059 0.22572 0.22940 Alpha virt. eigenvalues -- 0.23555 0.24268 0.25130 0.25626 0.25822 Alpha virt. eigenvalues -- 0.26159 0.26555 0.26857 0.27404 0.27704 Alpha virt. eigenvalues -- 0.28168 0.28945 0.29258 0.29646 0.29978 Alpha virt. eigenvalues -- 0.30820 0.31481 0.31811 0.32249 0.32548 Alpha virt. eigenvalues -- 0.33238 0.33857 0.34088 0.34435 0.34799 Alpha virt. eigenvalues -- 0.35376 0.36680 0.37132 0.37851 0.38579 Alpha virt. eigenvalues -- 0.39016 0.39632 0.39937 0.41140 0.41457 Alpha virt. eigenvalues -- 0.42127 0.42347 0.42862 0.43285 0.43762 Alpha virt. eigenvalues -- 0.44772 0.45609 0.45793 0.46208 0.47958 Alpha virt. eigenvalues -- 0.48448 0.48819 0.49317 0.50580 0.51499 Alpha virt. eigenvalues -- 0.51680 0.52425 0.53563 0.54517 0.54557 Alpha virt. eigenvalues -- 0.56053 0.56543 0.57118 0.57684 0.58348 Alpha virt. eigenvalues -- 0.60185 0.61336 0.62412 0.63241 0.64208 Alpha virt. eigenvalues -- 0.64801 0.65370 0.66033 0.67046 0.68166 Alpha virt. eigenvalues -- 0.69307 0.70080 0.70663 0.71525 0.72107 Alpha virt. eigenvalues -- 0.73061 0.73618 0.73914 0.74642 0.75231 Alpha virt. eigenvalues -- 0.75366 0.76379 0.77043 0.77791 0.78875 Alpha virt. eigenvalues -- 0.79427 0.79598 0.81192 0.83165 0.83292 Alpha virt. eigenvalues -- 0.84371 0.85178 0.86347 0.89325 0.90403 Alpha virt. eigenvalues -- 0.91978 0.94136 0.95983 0.96726 0.98746 Alpha virt. eigenvalues -- 0.99666 1.00396 1.00491 1.01416 1.03346 Alpha virt. eigenvalues -- 1.04836 1.06728 1.07161 1.07953 1.09303 Alpha virt. eigenvalues -- 1.10294 1.12003 1.12805 1.14662 1.14747 Alpha virt. eigenvalues -- 1.18610 1.18869 1.21259 1.22271 1.23211 Alpha virt. eigenvalues -- 1.24995 1.25134 1.26016 1.27098 1.27312 Alpha virt. eigenvalues -- 1.28689 1.29891 1.31163 1.32881 1.33269 Alpha virt. eigenvalues -- 1.34434 1.36997 1.38253 1.39385 1.40471 Alpha virt. eigenvalues -- 1.41436 1.43361 1.46261 1.49370 1.51583 Alpha virt. eigenvalues -- 1.53889 1.54915 1.56209 1.58758 1.59604 Alpha virt. eigenvalues -- 1.61411 1.62674 1.63478 1.64380 1.64958 Alpha virt. eigenvalues -- 1.65446 1.65717 1.68215 1.68726 1.70920 Alpha virt. eigenvalues -- 1.72738 1.76506 1.81591 1.83703 1.83885 Alpha virt. eigenvalues -- 1.85570 1.87841 1.88899 1.90553 1.92524 Alpha virt. eigenvalues -- 1.94032 2.00513 2.02341 2.06592 2.08358 Alpha virt. eigenvalues -- 2.09562 2.11383 2.13749 2.17608 2.19460 Alpha virt. eigenvalues -- 2.20020 2.22384 2.27082 2.30386 2.31046 Alpha virt. eigenvalues -- 2.36074 2.41553 2.44789 2.48333 2.52725 Alpha virt. eigenvalues -- 2.54726 2.58198 2.63484 2.68180 2.69929 Alpha virt. eigenvalues -- 2.70981 2.74013 2.75201 2.79022 2.80005 Alpha virt. eigenvalues -- 2.81795 2.82942 2.83486 2.85222 2.87078 Alpha virt. eigenvalues -- 2.87831 2.89099 2.90691 2.91741 2.93094 Alpha virt. eigenvalues -- 2.94107 2.94654 2.96361 2.98551 3.00478 Alpha virt. eigenvalues -- 3.02120 3.03658 3.04584 3.05157 3.05450 Alpha virt. eigenvalues -- 3.05806 3.08095 3.09129 3.10639 3.11600 Alpha virt. eigenvalues -- 3.13868 3.15052 3.16428 3.20743 3.22466 Alpha virt. eigenvalues -- 3.23264 3.24313 3.25976 3.27279 3.28660 Alpha virt. eigenvalues -- 3.30787 3.31654 3.32584 3.33055 3.36738 Alpha virt. eigenvalues -- 3.36942 3.38053 3.40252 3.42192 3.44734 Alpha virt. eigenvalues -- 3.45988 3.47736 3.48305 3.49963 3.51216 Alpha virt. eigenvalues -- 3.51589 3.52849 3.53721 3.54093 3.54933 Alpha virt. eigenvalues -- 3.55794 3.59706 3.61880 3.64567 3.66265 Alpha virt. eigenvalues -- 3.68288 3.69717 3.71198 3.72752 3.73197 Alpha virt. eigenvalues -- 3.74612 3.78350 3.79347 3.85525 3.86958 Alpha virt. eigenvalues -- 3.88699 3.90085 3.90278 3.91962 3.92945 Alpha virt. eigenvalues -- 3.95841 3.96937 3.98668 3.98853 4.01436 Alpha virt. eigenvalues -- 4.01679 4.03777 4.07190 4.09189 4.09471 Alpha virt. eigenvalues -- 4.09886 4.11976 4.12553 4.13262 4.13829 Alpha virt. eigenvalues -- 4.16738 4.17706 4.19210 4.21092 4.21502 Alpha virt. eigenvalues -- 4.23985 4.25299 4.28506 4.28648 4.34863 Alpha virt. eigenvalues -- 4.35399 4.37110 4.37364 4.43005 4.45757 Alpha virt. eigenvalues -- 4.47711 4.51782 4.54079 4.60538 4.61455 Alpha virt. eigenvalues -- 4.63959 4.65809 4.66250 4.67689 4.68341 Alpha virt. eigenvalues -- 4.71587 4.75679 4.77719 4.82101 4.82976 Alpha virt. eigenvalues -- 4.90090 4.92188 4.96181 4.97370 5.00881 Alpha virt. eigenvalues -- 5.05089 5.06180 5.09294 5.09889 5.12700 Alpha virt. eigenvalues -- 5.15935 5.19294 5.22532 5.23566 5.26833 Alpha virt. eigenvalues -- 5.28342 5.30587 5.31282 5.34652 5.34831 Alpha virt. eigenvalues -- 5.38194 5.40304 5.40554 5.46199 5.49085 Alpha virt. eigenvalues -- 5.51276 5.52045 5.56802 5.58615 5.60343 Alpha virt. eigenvalues -- 5.63733 5.67585 5.68883 5.69309 5.73071 Alpha virt. eigenvalues -- 5.86337 5.93658 6.12522 6.20386 6.26913 Alpha virt. eigenvalues -- 6.40513 6.45625 6.54171 6.67409 6.73979 Alpha virt. eigenvalues -- 6.81644 6.83553 6.84411 6.87050 6.93858 Alpha virt. eigenvalues -- 7.12413 7.22288 7.26363 7.52903 7.66293 Alpha virt. eigenvalues -- 23.18866 23.61369 23.71778 23.79604 23.90291 Alpha virt. eigenvalues -- 44.38055 44.58876 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.704095 -0.027995 -0.063060 -0.002165 -0.003267 -0.028919 2 C -0.027995 5.680734 -0.036324 -0.159802 -0.046879 0.032130 3 C -0.063060 -0.036324 5.754987 0.505640 0.464636 0.036735 4 H -0.002165 -0.159802 0.505640 0.574447 -0.053694 0.004861 5 H -0.003267 -0.046879 0.464636 -0.053694 0.524521 -0.006914 6 C -0.028919 0.032130 0.036735 0.004861 -0.006914 4.917544 7 O -0.000240 -0.024335 0.035965 0.020895 0.000111 0.141972 8 H 0.057628 0.024487 -0.071103 -0.016466 0.004561 -0.032071 9 C -0.001627 0.004728 -0.001428 -0.001757 -0.000560 0.034057 10 H 0.000083 0.000442 -0.000068 -0.000131 -0.000023 -0.083338 11 H 0.000107 -0.000000 -0.000606 -0.000428 0.000056 -0.018433 12 H 0.000039 -0.000369 0.000537 0.000045 0.000012 -0.018957 13 C -0.033730 -0.040869 -0.075087 0.001533 -0.007425 0.003258 14 H 0.005495 -0.055089 0.015805 0.001056 -0.001700 0.002948 15 H 0.007734 -0.019905 -0.040837 0.001684 -0.012382 -0.000296 16 H -0.009838 -0.049325 -0.010705 -0.000461 0.000050 -0.000428 17 H 0.028819 0.010839 -0.062495 -0.016311 0.003211 0.302052 7 8 9 10 11 12 1 O -0.000240 0.057628 -0.001627 0.000083 0.000107 0.000039 2 C -0.024335 0.024487 0.004728 0.000442 -0.000000 -0.000369 3 C 0.035965 -0.071103 -0.001428 -0.000068 -0.000606 0.000537 4 H 0.020895 -0.016466 -0.001757 -0.000131 -0.000428 0.000045 5 H 0.000111 0.004561 -0.000560 -0.000023 0.000056 0.000012 6 C 0.141972 -0.032071 0.034057 -0.083338 -0.018433 -0.018957 7 O 8.708075 -0.118584 -0.076456 0.018649 -0.004051 -0.011021 8 H -0.118584 0.688716 0.004517 -0.001067 0.000651 0.000638 9 C -0.076456 0.004517 5.872959 0.430409 0.397508 0.398181 10 H 0.018649 -0.001067 0.430409 0.386070 -0.000063 0.009550 11 H -0.004051 0.000651 0.397508 -0.000063 0.368744 0.013584 12 H -0.011021 0.000638 0.398181 0.009550 0.013584 0.348307 13 C -0.003630 -0.024602 0.000189 0.000007 -0.000001 -0.000009 14 H 0.000525 -0.005627 0.000036 0.000001 -0.000007 -0.000000 15 H -0.000039 -0.004827 -0.000014 0.000000 0.000001 0.000000 16 H -0.000072 0.007029 0.000000 0.000000 0.000000 0.000000 17 H -0.047260 0.031657 -0.086151 0.001662 -0.005137 -0.012363 13 14 15 16 17 1 O -0.033730 0.005495 0.007734 -0.009838 0.028819 2 C -0.040869 -0.055089 -0.019905 -0.049325 0.010839 3 C -0.075087 0.015805 -0.040837 -0.010705 -0.062495 4 H 0.001533 0.001056 0.001684 -0.000461 -0.016311 5 H -0.007425 -0.001700 -0.012382 0.000050 0.003211 6 C 0.003258 0.002948 -0.000296 -0.000428 0.302052 7 O -0.003630 0.000525 -0.000039 -0.000072 -0.047260 8 H -0.024602 -0.005627 -0.004827 0.007029 0.031657 9 C 0.000189 0.000036 -0.000014 0.000000 -0.086151 10 H 0.000007 0.000001 0.000000 0.000000 0.001662 11 H -0.000001 -0.000007 0.000001 0.000000 -0.005137 12 H -0.000009 -0.000000 0.000000 0.000000 -0.012363 13 C 6.019930 0.414814 0.411470 0.421297 -0.001210 14 H 0.414814 0.362942 0.010366 0.011952 -0.003002 15 H 0.411470 0.010366 0.363626 0.015164 -0.000006 16 H 0.421297 0.011952 0.015164 0.352305 0.000568 17 H -0.001210 -0.003002 -0.000006 0.000568 0.748804 Mulliken charges: 1 1 O -0.633160 2 C 0.707534 3 C -0.452592 4 H 0.141054 5 H 0.135686 6 C 0.713798 7 O -0.640504 8 H 0.454463 9 C -0.974594 10 H 0.237818 11 H 0.248075 12 H 0.271827 13 C -1.085936 14 H 0.239484 15 H 0.268262 16 H 0.262461 17 H 0.106323 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.178697 2 C 0.707534 3 C -0.175851 6 C 0.820121 7 O -0.640504 9 C -0.216874 13 C -0.315730 APT charges: 1 1 O -0.672482 2 C 0.780057 3 C -0.895807 4 H 0.255348 5 H 0.496535 6 C 0.681463 7 O -0.572149 8 H 0.620595 9 C -2.018737 10 H 0.672120 11 H 0.379407 12 H 0.609892 13 C -2.135721 14 H 0.317515 15 H 0.599267 16 H 0.666567 17 H 0.216132 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.051887 2 C 0.780057 3 C -0.143925 6 C 0.897594 7 O -0.572149 9 C -0.357318 13 C -0.552373 Electronic spatial extent (au): = 1280.8209 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9532 Y= -2.7854 Z= 1.5422 Tot= 4.3426 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.7653 YY= -48.3327 ZZ= -44.7711 XY= -0.1833 XZ= -2.2127 YZ= 0.8944 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5244 YY= -6.0430 ZZ= -2.4814 XY= -0.1833 XZ= -2.2127 YZ= 0.8944 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.5248 YYY= -38.2637 ZZZ= 15.1076 XYY= -0.3851 XXY= -19.3104 XXZ= 13.7285 XZZ= -7.2221 YZZ= -12.2418 YYZ= 2.4462 XYZ= -3.2184 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1194.2901 YYYY= -225.3003 ZZZZ= -164.2799 XXXY= 57.9336 XXXZ= 4.4619 YYYX= 61.8457 YYYZ= -5.7400 ZZZX= 15.8894 ZZZY= -9.0518 XXYY= -261.3435 XXZZ= -248.2102 YYZZ= -64.4301 XXYZ= 2.3896 YYXZ= -4.0134 ZZXY= 18.3164 N-N= 2.921641287593D+02 E-N=-1.394852851345D+03 KE= 3.453056493135D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.130 4.811 85.944 4.604 3.253 84.411 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000471 -0.000022707 0.000010568 2 6 0.000021070 -0.000003766 0.000011897 3 6 0.000004054 -0.000008432 -0.000003286 4 1 0.000031793 -0.000028239 0.000028784 5 1 0.000014544 0.000012609 -0.000002106 6 6 -0.000016106 -0.000010846 -0.000021578 7 8 -0.000015130 -0.000058135 0.000052349 8 1 0.000007751 -0.000025399 0.000020319 9 6 -0.000015339 -0.000018064 -0.000038468 10 1 0.000053349 -0.000006681 0.000070759 11 1 -0.000046681 0.000120599 0.000004565 12 1 -0.000006590 -0.000011599 -0.000019630 13 6 0.000011073 0.000032159 -0.000022224 14 1 0.000030848 0.000006537 -0.000009935 15 1 0.000022482 0.000029152 -0.000015466 16 1 -0.000015046 0.000001394 -0.000003746 17 1 -0.000081600 -0.000008583 -0.000062803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120599 RMS 0.000032884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt198 Step number 1 out of a maximum of 40 Point Number: 105 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09978 NET REACTION COORDINATE UP TO THIS POINT = 10.49075 # OF POINTS ALONG THE PATH = 198 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.178315 1.220716 0.235349 2 6 0 1.686562 0.046513 -0.220491 3 6 0 1.126454 -0.682259 -1.185843 4 1 0 0.222908 -0.361736 -1.686300 5 1 0 1.584844 -1.608966 -1.494269 6 6 0 -1.891313 0.451845 0.210236 7 8 0 -1.499470 1.361569 -0.485419 8 1 0 0.314803 1.401306 -0.179856 9 6 0 -3.316225 0.040782 0.326778 10 1 0 -3.955906 0.657949 -0.297356 11 1 0 -3.402723 -1.010317 0.044815 12 1 0 -3.618629 0.110356 1.373363 13 6 0 2.944736 -0.315417 0.497273 14 1 0 2.750716 -0.406178 1.566890 15 1 0 3.350720 -1.252253 0.125949 16 1 0 3.686456 0.473696 0.366322 17 1 0 -1.162248 -0.127605 0.802558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.358255 0.000000 3 C 2.375666 1.332942 0.000000 4 H 2.666400 2.111290 1.081474 0.000000 5 H 3.341249 2.091284 1.078904 1.856698 0.000000 6 C 3.164556 3.626432 3.513139 2.954436 4.385880 7 O 2.776667 3.456928 3.400486 2.716336 4.399414 8 H 0.975019 1.928429 2.451945 2.320805 3.521708 9 C 4.647740 5.032634 4.748495 4.091450 5.482550 10 H 5.192370 5.676020 5.330661 4.520112 6.105032 11 H 5.098991 5.204622 4.704847 4.069719 5.253854 12 H 5.053578 5.539810 5.449182 4.933742 6.185104 13 C 2.355536 1.493044 2.504716 3.489768 2.736570 14 H 2.625305 2.128869 3.208112 4.120076 3.489505 15 H 3.293461 2.139214 2.644438 3.722965 2.422946 16 H 2.620298 2.127536 3.209215 4.111857 3.495147 17 H 2.760060 3.031940 3.082132 2.857951 3.875094 6 7 8 9 10 6 C 0.000000 7 O 1.210402 0.000000 8 H 2.433228 1.840253 0.000000 9 C 1.487591 2.388459 3.910507 0.000000 10 H 2.136041 2.562133 4.336512 1.086108 0.000000 11 H 2.109416 3.086966 4.436935 1.091693 1.790588 12 H 2.110237 3.084062 4.421643 1.091618 1.790228 13 C 4.904942 4.850663 3.212817 6.273402 7.014110 14 H 4.911736 5.039938 3.500256 6.208495 7.041772 15 H 5.512710 5.543480 4.043722 6.794146 7.564049 16 H 5.579996 5.329879 3.539325 7.016161 7.673338 17 H 1.103696 1.997559 2.341877 2.212315 3.103455 11 12 13 14 15 11 H 0.000000 12 H 1.751446 0.000000 13 C 6.401393 6.635252 0.000000 14 H 6.367613 6.393185 1.090853 0.000000 15 H 6.758262 7.210032 1.086447 1.775432 0.000000 16 H 7.249973 7.383117 1.090870 1.758167 1.774655 17 H 2.524496 2.533032 4.122595 3.996635 4.699948 16 17 16 H 0.000000 17 H 4.905282 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5449563 1.0037602 0.9607053 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 292.0219381867 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.178315 1.220716 0.235349 2 C 2 1.9255 1.100 1.686562 0.046513 -0.220491 3 C 3 1.9255 1.100 1.126454 -0.682259 -1.185843 4 H 4 1.4430 1.100 0.222908 -0.361736 -1.686300 5 H 5 1.4430 1.100 1.584844 -1.608966 -1.494269 6 C 6 1.9255 1.100 -1.891313 0.451845 0.210236 7 O 7 1.7500 1.100 -1.499470 1.361569 -0.485419 8 H 8 1.4430 1.100 0.314803 1.401306 -0.179856 9 C 9 1.9255 1.100 -3.316225 0.040782 0.326778 10 H 10 1.4430 1.100 -3.955906 0.657949 -0.297356 11 H 11 1.4430 1.100 -3.402723 -1.010317 0.044815 12 H 12 1.4430 1.100 -3.618629 0.110356 1.373363 13 C 13 1.9255 1.100 2.944736 -0.315417 0.497273 14 H 14 1.4430 1.100 2.750716 -0.406178 1.566890 15 H 15 1.4430 1.100 3.350720 -1.252253 0.125949 16 H 16 1.4430 1.100 3.686456 0.473696 0.366322 17 H 17 1.4430 1.100 -1.162248 -0.127605 0.802558 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.70D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000144 -0.002492 0.001565 Rot= 1.000000 -0.000708 0.000095 -0.000101 Ang= -0.08 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6100428. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1408. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1410 988. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1408. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1399 863. Error on total polarization charges = 0.01206 SCF Done: E(RM062X) = -346.967912005 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.88402120D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.65187 -19.64062 -10.64919 -10.59938 -10.54725 Alpha occ. eigenvalues -- -10.53078 -10.51216 -1.20035 -1.17252 -0.87487 Alpha occ. eigenvalues -- -0.85997 -0.78521 -0.68089 -0.67117 -0.58557 Alpha occ. eigenvalues -- -0.56075 -0.53866 -0.53360 -0.52494 -0.50865 Alpha occ. eigenvalues -- -0.47324 -0.45991 -0.45033 -0.43764 -0.43381 Alpha occ. eigenvalues -- -0.42297 -0.35602 -0.28729 Alpha virt. eigenvalues -- -0.00101 0.01314 0.02912 0.03860 0.03982 Alpha virt. eigenvalues -- 0.05195 0.05886 0.07193 0.07381 0.07834 Alpha virt. eigenvalues -- 0.08957 0.09481 0.10233 0.10805 0.11505 Alpha virt. eigenvalues -- 0.12444 0.13947 0.14339 0.15029 0.15530 Alpha virt. eigenvalues -- 0.16417 0.17282 0.17547 0.18087 0.18788 Alpha virt. eigenvalues -- 0.19578 0.20855 0.22089 0.22558 0.22918 Alpha virt. eigenvalues -- 0.23567 0.24291 0.25117 0.25629 0.25814 Alpha virt. eigenvalues -- 0.26137 0.26552 0.26853 0.27415 0.27701 Alpha virt. eigenvalues -- 0.28180 0.28948 0.29249 0.29660 0.29970 Alpha virt. eigenvalues -- 0.30820 0.31485 0.31834 0.32224 0.32524 Alpha virt. eigenvalues -- 0.33230 0.33838 0.34057 0.34396 0.34824 Alpha virt. eigenvalues -- 0.35399 0.36730 0.37090 0.37863 0.38544 Alpha virt. eigenvalues -- 0.38979 0.39653 0.39932 0.41109 0.41439 Alpha virt. eigenvalues -- 0.42068 0.42364 0.42854 0.43285 0.43766 Alpha virt. eigenvalues -- 0.44786 0.45621 0.45749 0.46192 0.48014 Alpha virt. eigenvalues -- 0.48463 0.48840 0.49371 0.50606 0.51483 Alpha virt. eigenvalues -- 0.51708 0.52363 0.53550 0.54472 0.54549 Alpha virt. eigenvalues -- 0.56083 0.56469 0.57062 0.57673 0.58423 Alpha virt. eigenvalues -- 0.60146 0.61301 0.62427 0.63220 0.64219 Alpha virt. eigenvalues -- 0.64808 0.65376 0.66021 0.67064 0.68136 Alpha virt. eigenvalues -- 0.69294 0.70095 0.70661 0.71493 0.72088 Alpha virt. eigenvalues -- 0.73137 0.73561 0.73931 0.74614 0.75250 Alpha virt. eigenvalues -- 0.75378 0.76313 0.76999 0.77821 0.78867 Alpha virt. eigenvalues -- 0.79391 0.79563 0.81098 0.83206 0.83301 Alpha virt. eigenvalues -- 0.84433 0.85200 0.86399 0.89400 0.90400 Alpha virt. eigenvalues -- 0.91987 0.94121 0.95983 0.96687 0.98792 Alpha virt. eigenvalues -- 0.99643 1.00309 1.00424 1.01370 1.03285 Alpha virt. eigenvalues -- 1.04823 1.06731 1.07178 1.07949 1.09305 Alpha virt. eigenvalues -- 1.10270 1.12033 1.12801 1.14627 1.14719 Alpha virt. eigenvalues -- 1.18522 1.18864 1.21233 1.22239 1.23189 Alpha virt. eigenvalues -- 1.24953 1.25208 1.26007 1.27112 1.27324 Alpha virt. eigenvalues -- 1.28640 1.29850 1.31145 1.32804 1.33256 Alpha virt. eigenvalues -- 1.34380 1.36993 1.38151 1.39347 1.40524 Alpha virt. eigenvalues -- 1.41427 1.43282 1.46251 1.49382 1.51556 Alpha virt. eigenvalues -- 1.53834 1.54938 1.56195 1.58785 1.59651 Alpha virt. eigenvalues -- 1.61412 1.62619 1.63510 1.64374 1.64971 Alpha virt. eigenvalues -- 1.65408 1.65679 1.68215 1.68725 1.70945 Alpha virt. eigenvalues -- 1.72736 1.76506 1.81583 1.83666 1.83745 Alpha virt. eigenvalues -- 1.85574 1.87829 1.88930 1.90537 1.92435 Alpha virt. eigenvalues -- 1.93989 2.00562 2.02356 2.06602 2.08378 Alpha virt. eigenvalues -- 2.09550 2.11279 2.13727 2.17564 2.19443 Alpha virt. eigenvalues -- 2.20040 2.22351 2.27013 2.30396 2.31025 Alpha virt. eigenvalues -- 2.36143 2.41557 2.44814 2.48345 2.52782 Alpha virt. eigenvalues -- 2.54668 2.58207 2.63470 2.68223 2.69870 Alpha virt. eigenvalues -- 2.70963 2.74015 2.75161 2.78979 2.80011 Alpha virt. eigenvalues -- 2.81800 2.82938 2.83437 2.85195 2.87076 Alpha virt. eigenvalues -- 2.87835 2.89075 2.90705 2.91762 2.93093 Alpha virt. eigenvalues -- 2.94089 2.94688 2.96292 2.98542 3.00484 Alpha virt. eigenvalues -- 3.02132 3.03598 3.04532 3.05179 3.05478 Alpha virt. eigenvalues -- 3.05853 3.08061 3.08933 3.10611 3.11606 Alpha virt. eigenvalues -- 3.13877 3.15005 3.16439 3.20678 3.22430 Alpha virt. eigenvalues -- 3.23205 3.24336 3.25953 3.27311 3.28621 Alpha virt. eigenvalues -- 3.30770 3.31646 3.32574 3.33006 3.36709 Alpha virt. eigenvalues -- 3.36913 3.37932 3.40221 3.42169 3.44711 Alpha virt. eigenvalues -- 3.46011 3.47742 3.48308 3.49923 3.51192 Alpha virt. eigenvalues -- 3.51585 3.52857 3.53703 3.53999 3.54950 Alpha virt. eigenvalues -- 3.55781 3.59691 3.61884 3.64518 3.66280 Alpha virt. eigenvalues -- 3.68308 3.69698 3.71226 3.72741 3.73205 Alpha virt. eigenvalues -- 3.74666 3.78348 3.79484 3.85506 3.86933 Alpha virt. eigenvalues -- 3.88692 3.90101 3.90303 3.91949 3.92866 Alpha virt. eigenvalues -- 3.95790 3.96956 3.98654 3.98817 4.01384 Alpha virt. eigenvalues -- 4.01665 4.03773 4.07177 4.09194 4.09448 Alpha virt. eigenvalues -- 4.09867 4.11978 4.12483 4.13267 4.13775 Alpha virt. eigenvalues -- 4.16700 4.17692 4.19186 4.21108 4.21516 Alpha virt. eigenvalues -- 4.23928 4.25310 4.28489 4.28697 4.34810 Alpha virt. eigenvalues -- 4.35399 4.37093 4.37333 4.42972 4.45712 Alpha virt. eigenvalues -- 4.47701 4.51765 4.54090 4.60564 4.61477 Alpha virt. eigenvalues -- 4.63934 4.65793 4.66213 4.67710 4.68331 Alpha virt. eigenvalues -- 4.71590 4.75683 4.77709 4.82112 4.82955 Alpha virt. eigenvalues -- 4.90115 4.92150 4.96156 4.97364 5.00880 Alpha virt. eigenvalues -- 5.05090 5.06191 5.09282 5.09883 5.12692 Alpha virt. eigenvalues -- 5.15933 5.19280 5.22527 5.23563 5.26840 Alpha virt. eigenvalues -- 5.28343 5.30581 5.31276 5.34660 5.34868 Alpha virt. eigenvalues -- 5.38195 5.40284 5.40552 5.46201 5.49071 Alpha virt. eigenvalues -- 5.51302 5.52018 5.56781 5.58638 5.60295 Alpha virt. eigenvalues -- 5.63720 5.67584 5.68881 5.69324 5.73086 Alpha virt. eigenvalues -- 5.86348 5.93694 6.12486 6.20392 6.26954 Alpha virt. eigenvalues -- 6.40540 6.45642 6.54211 6.67376 6.74001 Alpha virt. eigenvalues -- 6.81578 6.83468 6.84415 6.87005 6.93838 Alpha virt. eigenvalues -- 7.12432 7.22269 7.26420 7.53005 7.66364 Alpha virt. eigenvalues -- 23.18861 23.61359 23.71787 23.79609 23.90306 Alpha virt. eigenvalues -- 44.37981 44.58930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.703380 -0.024509 -0.064313 -0.002426 -0.003212 -0.028437 2 C -0.024509 5.669507 -0.027482 -0.158614 -0.046940 0.030748 3 C -0.064313 -0.027482 5.746322 0.504387 0.464966 0.037427 4 H -0.002426 -0.158614 0.504387 0.575565 -0.053698 0.004414 5 H -0.003212 -0.046940 0.464966 -0.053698 0.524278 -0.006813 6 C -0.028437 0.030748 0.037427 0.004414 -0.006813 4.911821 7 O -0.000314 -0.023877 0.034843 0.021438 0.000107 0.143987 8 H 0.056859 0.023485 -0.070014 -0.016260 0.004519 -0.031442 9 C -0.001534 0.004456 -0.001176 -0.001843 -0.000525 0.036083 10 H 0.000074 0.000440 -0.000051 -0.000155 -0.000022 -0.083883 11 H 0.000112 -0.000000 -0.000618 -0.000407 0.000054 -0.018638 12 H 0.000025 -0.000358 0.000525 0.000050 0.000011 -0.018885 13 C -0.033654 -0.042205 -0.074870 0.001435 -0.007219 0.003141 14 H 0.005295 -0.054816 0.015459 0.001009 -0.001670 0.002846 15 H 0.007835 -0.020169 -0.040488 0.001719 -0.012436 -0.000261 16 H -0.009766 -0.049489 -0.010528 -0.000449 0.000032 -0.000407 17 H 0.027959 0.011611 -0.061982 -0.016190 0.003119 0.303336 7 8 9 10 11 12 1 O -0.000314 0.056859 -0.001534 0.000074 0.000112 0.000025 2 C -0.023877 0.023485 0.004456 0.000440 -0.000000 -0.000358 3 C 0.034843 -0.070014 -0.001176 -0.000051 -0.000618 0.000525 4 H 0.021438 -0.016260 -0.001843 -0.000155 -0.000407 0.000050 5 H 0.000107 0.004519 -0.000525 -0.000022 0.000054 0.000011 6 C 0.143987 -0.031442 0.036083 -0.083883 -0.018638 -0.018885 7 O 8.708350 -0.119755 -0.077705 0.019163 -0.004128 -0.010880 8 H -0.119755 0.689048 0.004570 -0.001121 0.000655 0.000643 9 C -0.077705 0.004570 5.869831 0.429838 0.398279 0.398296 10 H 0.019163 -0.001121 0.429838 0.387325 -0.000234 0.009456 11 H -0.004128 0.000655 0.398279 -0.000234 0.368350 0.013588 12 H -0.010880 0.000643 0.398296 0.009456 0.013588 0.348208 13 C -0.003657 -0.024696 0.000192 0.000007 -0.000001 -0.000009 14 H 0.000512 -0.005454 0.000034 0.000001 -0.000007 0.000000 15 H -0.000026 -0.004912 -0.000013 0.000000 0.000001 0.000000 16 H -0.000076 0.007013 0.000001 0.000000 0.000000 0.000000 17 H -0.047533 0.030971 -0.084709 0.001976 -0.005422 -0.012372 13 14 15 16 17 1 O -0.033654 0.005295 0.007835 -0.009766 0.027959 2 C -0.042205 -0.054816 -0.020169 -0.049489 0.011611 3 C -0.074870 0.015459 -0.040488 -0.010528 -0.061982 4 H 0.001435 0.001009 0.001719 -0.000449 -0.016190 5 H -0.007219 -0.001670 -0.012436 0.000032 0.003119 6 C 0.003141 0.002846 -0.000261 -0.000407 0.303336 7 O -0.003657 0.000512 -0.000026 -0.000076 -0.047533 8 H -0.024696 -0.005454 -0.004912 0.007013 0.030971 9 C 0.000192 0.000034 -0.000013 0.000001 -0.084709 10 H 0.000007 0.000001 0.000000 0.000000 0.001976 11 H -0.000001 -0.000007 0.000001 0.000000 -0.005422 12 H -0.000009 0.000000 0.000000 0.000000 -0.012372 13 C 6.021331 0.414741 0.411638 0.421231 -0.001190 14 H 0.414741 0.362730 0.010452 0.012110 -0.002878 15 H 0.411638 0.010452 0.363490 0.015048 -0.000034 16 H 0.421231 0.012110 0.015048 0.352173 0.000551 17 H -0.001190 -0.002878 -0.000034 0.000551 0.748470 Mulliken charges: 1 1 O -0.633375 2 C 0.708212 3 C -0.452405 4 H 0.140027 5 H 0.135450 6 C 0.714964 7 O -0.640448 8 H 0.455891 9 C -0.974074 10 H 0.237185 11 H 0.248416 12 H 0.271703 13 C -1.086216 14 H 0.239636 15 H 0.268157 16 H 0.262558 17 H 0.104318 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.177484 2 C 0.708212 3 C -0.176927 6 C 0.819282 7 O -0.640448 9 C -0.216770 13 C -0.315865 Electronic spatial extent (au): = 1284.3410 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9730 Y= -2.7851 Z= 1.5240 Tot= 4.3495 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.6398 YY= -48.3386 ZZ= -44.7800 XY= -0.1670 XZ= -2.2094 YZ= 0.8838 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6130 YY= -6.0858 ZZ= -2.5272 XY= -0.1670 XZ= -2.2094 YZ= 0.8838 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.7777 YYY= -38.0429 ZZZ= 14.9620 XYY= -0.4085 XXY= -19.2280 XXZ= 13.6208 XZZ= -7.2445 YZZ= -12.2279 YYZ= 2.3716 XYZ= -3.1813 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1199.2937 YYYY= -224.4620 ZZZZ= -163.7193 XXXY= 58.1383 XXXZ= 4.5684 YYYX= 62.1828 YYYZ= -6.1359 ZZZX= 16.0442 ZZZY= -9.4423 XXYY= -261.9817 XXZZ= -249.1455 YYZZ= -64.1400 XXYZ= 2.2542 YYXZ= -3.8782 ZZXY= 18.3674 N-N= 2.920219381867D+02 E-N=-1.394569962660D+03 KE= 3.453060072718D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.174 4.818 85.966 4.554 3.309 84.326 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000005671 -0.000024749 0.000007674 2 6 0.000010726 0.000001384 0.000010359 3 6 0.000007717 -0.000011073 -0.000001941 4 1 0.000014246 -0.000020927 0.000017877 5 1 0.000012647 0.000012728 0.000000384 6 6 0.000004018 -0.000002194 -0.000018291 7 8 -0.000011803 -0.000049510 0.000045346 8 1 -0.000000742 -0.000020034 0.000015234 9 6 -0.000033933 -0.000005005 -0.000022131 10 1 0.000033599 -0.000002512 0.000056721 11 1 -0.000037944 0.000084223 -0.000000417 12 1 -0.000007692 -0.000009379 -0.000021042 13 6 0.000016161 0.000016165 -0.000008841 14 1 0.000029788 0.000004412 -0.000013084 15 1 0.000019822 0.000026195 -0.000011090 16 1 -0.000003466 0.000008325 -0.000004676 17 1 -0.000058813 -0.000008050 -0.000052084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084223 RMS 0.000025203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt199 Step number 1 out of a maximum of 40 Point Number: 106 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09978 NET REACTION COORDINATE UP TO THIS POINT = 10.59053 # OF POINTS ALONG THE PATH = 199 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.177106 1.215115 0.241486 2 6 0 1.690563 0.044871 -0.218546 3 6 0 1.131390 -0.685080 -1.183558 4 1 0 0.224234 -0.368714 -1.680203 5 1 0 1.594093 -1.608440 -1.495607 6 6 0 -1.897146 0.445753 0.208479 7 8 0 -1.499953 1.358218 -0.480577 8 1 0 0.312410 1.393187 -0.172481 9 6 0 -3.325282 0.046392 0.326824 10 1 0 -3.961861 0.675304 -0.288842 11 1 0 -3.422553 -1.001206 0.035203 12 1 0 -3.622807 0.108765 1.375284 13 6 0 2.953391 -0.311217 0.494031 14 1 0 2.763735 -0.405479 1.564134 15 1 0 3.363661 -1.244804 0.119220 16 1 0 3.689933 0.482618 0.362192 17 1 0 -1.170914 -0.145282 0.792960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.358212 0.000000 3 C 2.375623 1.332948 0.000000 4 H 2.666340 2.111306 1.081515 0.000000 5 H 3.341233 2.091322 1.078917 1.856747 0.000000 6 C 3.169233 3.635205 3.519742 2.954781 4.394584 7 O 2.776418 3.460192 3.404880 2.719230 4.405050 8 H 0.975078 1.928570 2.451978 2.320624 3.521809 9 C 4.652386 5.045407 4.762166 4.098723 5.500906 10 H 5.194384 5.687907 5.347182 4.533128 6.127021 11 H 5.109941 5.225191 4.724798 4.079427 5.280043 12 H 5.054570 5.547637 5.457128 4.935961 6.197326 13 C 2.355558 1.493083 2.504749 3.489827 2.736629 14 H 2.625474 2.128958 3.208199 4.120211 3.489584 15 H 3.293505 2.139300 2.644534 3.723098 2.423070 16 H 2.620194 2.127524 3.209206 4.111837 3.495209 17 H 2.769116 3.040946 3.081982 2.848314 3.876033 6 7 8 9 10 6 C 0.000000 7 O 1.210435 0.000000 8 H 2.434112 1.838696 0.000000 9 C 1.487637 2.388432 3.911005 0.000000 10 H 2.136134 2.562055 4.335699 1.086189 0.000000 11 H 2.109640 3.086957 4.441419 1.091772 1.790682 12 H 2.110189 3.084131 4.419417 1.091641 1.790318 13 C 4.917545 4.854806 3.213100 6.291070 7.028998 14 H 4.928105 5.046831 3.501432 6.229868 7.059409 15 H 5.526486 5.548893 4.044035 6.815588 7.583970 16 H 5.589315 5.330276 3.538738 7.028853 7.681856 17 H 1.103790 1.997667 2.345040 2.212537 3.103713 11 12 13 14 15 11 H 0.000000 12 H 1.751558 0.000000 13 C 6.429562 6.648260 0.000000 14 H 6.400210 6.409995 1.090860 0.000000 15 H 6.791105 7.226381 1.086457 1.775430 0.000000 16 H 7.272971 7.392042 1.090894 1.758188 1.774676 17 H 2.525209 2.532868 4.138452 4.017945 4.714366 16 17 16 H 0.000000 17 H 4.920127 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5774702 0.9998032 0.9567818 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 291.8703159348 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.177106 1.215115 0.241486 2 C 2 1.9255 1.100 1.690563 0.044871 -0.218546 3 C 3 1.9255 1.100 1.131390 -0.685080 -1.183558 4 H 4 1.4430 1.100 0.224234 -0.368714 -1.680203 5 H 5 1.4430 1.100 1.594093 -1.608440 -1.495607 6 C 6 1.9255 1.100 -1.897146 0.445753 0.208479 7 O 7 1.7500 1.100 -1.499953 1.358218 -0.480577 8 H 8 1.4430 1.100 0.312410 1.393187 -0.172481 9 C 9 1.9255 1.100 -3.325282 0.046392 0.326824 10 H 10 1.4430 1.100 -3.961861 0.675304 -0.288842 11 H 11 1.4430 1.100 -3.422553 -1.001206 0.035203 12 H 12 1.4430 1.100 -3.622807 0.108765 1.375284 13 C 13 1.9255 1.100 2.953391 -0.311217 0.494031 14 H 14 1.4430 1.100 2.763735 -0.405479 1.564134 15 H 15 1.4430 1.100 3.363661 -1.244804 0.119220 16 H 16 1.4430 1.100 3.689933 0.482618 0.362192 17 H 17 1.4430 1.100 -1.170914 -0.145282 0.792960 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.70D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000134 -0.002428 0.001658 Rot= 1.000000 -0.000761 0.000065 -0.000087 Ang= -0.09 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6117552. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1420. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1427 1169. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1420. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-15 for 1426 880. Error on total polarization charges = 0.01206 SCF Done: E(RM062X) = -346.967922110 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.89336146D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.65197 -19.64054 -10.64930 -10.59936 -10.54732 Alpha occ. eigenvalues -- -10.53076 -10.51213 -1.20042 -1.17246 -0.87483 Alpha occ. eigenvalues -- -0.86000 -0.78517 -0.68094 -0.67116 -0.58560 Alpha occ. eigenvalues -- -0.56074 -0.53859 -0.53364 -0.52501 -0.50861 Alpha occ. eigenvalues -- -0.47326 -0.45989 -0.45036 -0.43752 -0.43384 Alpha occ. eigenvalues -- -0.42298 -0.35609 -0.28723 Alpha virt. eigenvalues -- -0.00109 0.01315 0.02912 0.03862 0.03984 Alpha virt. eigenvalues -- 0.05182 0.05895 0.07190 0.07393 0.07820 Alpha virt. eigenvalues -- 0.08955 0.09498 0.10238 0.10794 0.11471 Alpha virt. eigenvalues -- 0.12459 0.13942 0.14345 0.14997 0.15535 Alpha virt. eigenvalues -- 0.16424 0.17279 0.17567 0.18120 0.18750 Alpha virt. eigenvalues -- 0.19603 0.20844 0.22113 0.22547 0.22897 Alpha virt. eigenvalues -- 0.23577 0.24314 0.25103 0.25632 0.25804 Alpha virt. eigenvalues -- 0.26114 0.26548 0.26850 0.27425 0.27696 Alpha virt. eigenvalues -- 0.28192 0.28949 0.29241 0.29673 0.29964 Alpha virt. eigenvalues -- 0.30820 0.31487 0.31853 0.32202 0.32499 Alpha virt. eigenvalues -- 0.33220 0.33819 0.34024 0.34358 0.34850 Alpha virt. eigenvalues -- 0.35423 0.36782 0.37050 0.37872 0.38503 Alpha virt. eigenvalues -- 0.38948 0.39671 0.39924 0.41076 0.41421 Alpha virt. eigenvalues -- 0.42001 0.42382 0.42851 0.43285 0.43771 Alpha virt. eigenvalues -- 0.44800 0.45600 0.45735 0.46175 0.48063 Alpha virt. eigenvalues -- 0.48478 0.48859 0.49428 0.50628 0.51466 Alpha virt. eigenvalues -- 0.51739 0.52295 0.53538 0.54410 0.54557 Alpha virt. eigenvalues -- 0.56111 0.56390 0.57014 0.57661 0.58501 Alpha virt. eigenvalues -- 0.60106 0.61264 0.62445 0.63196 0.64221 Alpha virt. eigenvalues -- 0.64817 0.65385 0.66014 0.67082 0.68107 Alpha virt. eigenvalues -- 0.69280 0.70109 0.70654 0.71465 0.72071 Alpha virt. eigenvalues -- 0.73207 0.73501 0.73946 0.74588 0.75261 Alpha virt. eigenvalues -- 0.75392 0.76251 0.76950 0.77849 0.78855 Alpha virt. eigenvalues -- 0.79344 0.79535 0.80993 0.83242 0.83319 Alpha virt. eigenvalues -- 0.84483 0.85220 0.86453 0.89455 0.90418 Alpha virt. eigenvalues -- 0.91989 0.94104 0.95979 0.96648 0.98840 Alpha virt. eigenvalues -- 0.99620 1.00189 1.00372 1.01327 1.03224 Alpha virt. eigenvalues -- 1.04807 1.06732 1.07191 1.07948 1.09305 Alpha virt. eigenvalues -- 1.10247 1.12053 1.12796 1.14577 1.14709 Alpha virt. eigenvalues -- 1.18425 1.18862 1.21205 1.22201 1.23169 Alpha virt. eigenvalues -- 1.24904 1.25275 1.25996 1.27119 1.27338 Alpha virt. eigenvalues -- 1.28590 1.29809 1.31124 1.32731 1.33241 Alpha virt. eigenvalues -- 1.34321 1.36983 1.38049 1.39320 1.40575 Alpha virt. eigenvalues -- 1.41417 1.43203 1.46237 1.49389 1.51525 Alpha virt. eigenvalues -- 1.53779 1.54955 1.56175 1.58803 1.59693 Alpha virt. eigenvalues -- 1.61406 1.62564 1.63537 1.64361 1.64969 Alpha virt. eigenvalues -- 1.65369 1.65651 1.68217 1.68725 1.70961 Alpha virt. eigenvalues -- 1.72730 1.76504 1.81573 1.83508 1.83720 Alpha virt. eigenvalues -- 1.85574 1.87816 1.88967 1.90520 1.92345 Alpha virt. eigenvalues -- 1.93942 2.00612 2.02371 2.06606 2.08396 Alpha virt. eigenvalues -- 2.09540 2.11171 2.13703 2.17518 2.19416 Alpha virt. eigenvalues -- 2.20058 2.22313 2.26940 2.30401 2.30999 Alpha virt. eigenvalues -- 2.36216 2.41555 2.44836 2.48354 2.52837 Alpha virt. eigenvalues -- 2.54604 2.58216 2.63451 2.68258 2.69814 Alpha virt. eigenvalues -- 2.70947 2.74016 2.75113 2.78934 2.80020 Alpha virt. eigenvalues -- 2.81801 2.82927 2.83385 2.85176 2.87071 Alpha virt. eigenvalues -- 2.87834 2.89048 2.90707 2.91779 2.93094 Alpha virt. eigenvalues -- 2.94074 2.94722 2.96220 2.98532 3.00486 Alpha virt. eigenvalues -- 3.02135 3.03542 3.04471 3.05195 3.05510 Alpha virt. eigenvalues -- 3.05900 3.08014 3.08749 3.10580 3.11609 Alpha virt. eigenvalues -- 3.13881 3.14957 3.16446 3.20604 3.22396 Alpha virt. eigenvalues -- 3.23143 3.24354 3.25924 3.27336 3.28577 Alpha virt. eigenvalues -- 3.30755 3.31633 3.32556 3.32955 3.36601 Alpha virt. eigenvalues -- 3.36936 3.37825 3.40189 3.42151 3.44681 Alpha virt. eigenvalues -- 3.46036 3.47744 3.48309 3.49878 3.51160 Alpha virt. eigenvalues -- 3.51574 3.52856 3.53678 3.53902 3.54962 Alpha virt. eigenvalues -- 3.55768 3.59674 3.61878 3.64460 3.66282 Alpha virt. eigenvalues -- 3.68325 3.69669 3.71242 3.72719 3.73205 Alpha virt. eigenvalues -- 3.74709 3.78342 3.79620 3.85478 3.86905 Alpha virt. eigenvalues -- 3.88666 3.90113 3.90322 3.91933 3.92786 Alpha virt. eigenvalues -- 3.95735 3.96967 3.98629 3.98777 4.01320 Alpha virt. eigenvalues -- 4.01649 4.03764 4.07159 4.09190 4.09411 Alpha virt. eigenvalues -- 4.09844 4.11973 4.12399 4.13267 4.13719 Alpha virt. eigenvalues -- 4.16651 4.17664 4.19144 4.21108 4.21513 Alpha virt. eigenvalues -- 4.23872 4.25317 4.28466 4.28732 4.34734 Alpha virt. eigenvalues -- 4.35389 4.37067 4.37287 4.42928 4.45647 Alpha virt. eigenvalues -- 4.47687 4.51738 4.54098 4.60571 4.61495 Alpha virt. eigenvalues -- 4.63891 4.65769 4.66157 4.67713 4.68321 Alpha virt. eigenvalues -- 4.71576 4.75684 4.77677 4.82118 4.82926 Alpha virt. eigenvalues -- 4.90134 4.92096 4.96123 4.97349 5.00871 Alpha virt. eigenvalues -- 5.05058 5.06183 5.09261 5.09869 5.12680 Alpha virt. eigenvalues -- 5.15905 5.19258 5.22501 5.23553 5.26829 Alpha virt. eigenvalues -- 5.28331 5.30540 5.31243 5.34661 5.34899 Alpha virt. eigenvalues -- 5.38179 5.40236 5.40538 5.46184 5.49031 Alpha virt. eigenvalues -- 5.51312 5.51975 5.56747 5.58652 5.60241 Alpha virt. eigenvalues -- 5.63704 5.67556 5.68874 5.69323 5.73092 Alpha virt. eigenvalues -- 5.86339 5.93725 6.12431 6.20381 6.26992 Alpha virt. eigenvalues -- 6.40556 6.45649 6.54254 6.67339 6.73990 Alpha virt. eigenvalues -- 6.81499 6.83364 6.84425 6.86956 6.93817 Alpha virt. eigenvalues -- 7.12440 7.22243 7.26476 7.53096 7.66430 Alpha virt. eigenvalues -- 23.18846 23.61298 23.71781 23.79544 23.90297 Alpha virt. eigenvalues -- 44.37899 44.58986 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.702494 -0.020874 -0.065642 -0.002713 -0.003154 -0.027962 2 C -0.020874 5.658108 -0.018635 -0.157377 -0.047028 0.029351 3 C -0.065642 -0.018635 5.737613 0.503031 0.465323 0.038108 4 H -0.002713 -0.157377 0.503031 0.576800 -0.053708 0.003912 5 H -0.003154 -0.047028 0.465323 -0.053708 0.524040 -0.006702 6 C -0.027962 0.029351 0.038108 0.003912 -0.006702 4.906159 7 O -0.000395 -0.023392 0.033657 0.021998 0.000102 0.145957 8 H 0.056190 0.022435 -0.068859 -0.016021 0.004471 -0.030687 9 C -0.001439 0.004188 -0.000936 -0.001933 -0.000491 0.038065 10 H 0.000065 0.000437 -0.000033 -0.000179 -0.000022 -0.084300 11 H 0.000116 -0.000000 -0.000627 -0.000384 0.000051 -0.018884 12 H 0.000012 -0.000346 0.000512 0.000054 0.000010 -0.018802 13 C -0.033572 -0.043362 -0.074646 0.001334 -0.006991 0.003010 14 H 0.005086 -0.054546 0.015109 0.000958 -0.001638 0.002740 15 H 0.007940 -0.020426 -0.040129 0.001754 -0.012493 -0.000227 16 H -0.009683 -0.049677 -0.010331 -0.000436 0.000012 -0.000385 17 H 0.027104 0.012330 -0.061367 -0.016044 0.003023 0.304858 7 8 9 10 11 12 1 O -0.000395 0.056190 -0.001439 0.000065 0.000116 0.000012 2 C -0.023392 0.022435 0.004188 0.000437 -0.000000 -0.000346 3 C 0.033657 -0.068859 -0.000936 -0.000033 -0.000627 0.000512 4 H 0.021998 -0.016021 -0.001933 -0.000179 -0.000384 0.000054 5 H 0.000102 0.004471 -0.000491 -0.000022 0.000051 0.000010 6 C 0.145957 -0.030687 0.038065 -0.084300 -0.018884 -0.018802 7 O 8.708501 -0.120889 -0.078878 0.019623 -0.004184 -0.010735 8 H -0.120889 0.689203 0.004641 -0.001172 0.000656 0.000647 9 C -0.078878 0.004641 5.866473 0.429190 0.399103 0.398357 10 H 0.019623 -0.001172 0.429190 0.388530 -0.000363 0.009389 11 H -0.004184 0.000656 0.399103 -0.000363 0.367959 0.013590 12 H -0.010735 0.000647 0.398357 0.009389 0.013590 0.348104 13 C -0.003674 -0.024780 0.000193 0.000007 -0.000000 -0.000009 14 H 0.000498 -0.005270 0.000031 0.000001 -0.000006 0.000000 15 H -0.000013 -0.005000 -0.000013 0.000000 0.000001 -0.000000 16 H -0.000081 0.006988 0.000001 0.000000 0.000000 0.000000 17 H -0.047748 0.030155 -0.083252 0.002283 -0.005710 -0.012361 13 14 15 16 17 1 O -0.033572 0.005086 0.007940 -0.009683 0.027104 2 C -0.043362 -0.054546 -0.020426 -0.049677 0.012330 3 C -0.074646 0.015109 -0.040129 -0.010331 -0.061367 4 H 0.001334 0.000958 0.001754 -0.000436 -0.016044 5 H -0.006991 -0.001638 -0.012493 0.000012 0.003023 6 C 0.003010 0.002740 -0.000227 -0.000385 0.304858 7 O -0.003674 0.000498 -0.000013 -0.000081 -0.047748 8 H -0.024780 -0.005270 -0.005000 0.006988 0.030155 9 C 0.000193 0.000031 -0.000013 0.000001 -0.083252 10 H 0.000007 0.000001 0.000000 0.000000 0.002283 11 H -0.000000 -0.000006 0.000001 0.000000 -0.005710 12 H -0.000009 0.000000 -0.000000 0.000000 -0.012361 13 C 6.022440 0.414661 0.411800 0.421156 -0.001169 14 H 0.414661 0.362527 0.010539 0.012266 -0.002752 15 H 0.411800 0.010539 0.363362 0.014923 -0.000060 16 H 0.421156 0.012266 0.014923 0.352073 0.000531 17 H -0.001169 -0.002752 -0.000060 0.000531 0.747733 Mulliken charges: 1 1 O -0.633576 2 C 0.708814 3 C -0.452150 4 H 0.138955 5 H 0.135194 6 C 0.715788 7 O -0.640346 8 H 0.457293 9 C -0.973302 10 H 0.236542 11 H 0.248683 12 H 0.271576 13 C -1.086398 14 H 0.239796 15 H 0.268042 16 H 0.262642 17 H 0.102445 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.176283 2 C 0.708814 3 C -0.178000 6 C 0.818234 7 O -0.640346 9 C -0.216501 13 C -0.315917 Electronic spatial extent (au): = 1287.9480 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9925 Y= -2.7850 Z= 1.5050 Tot= 4.3562 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.5134 YY= -48.3462 ZZ= -44.7889 XY= -0.1505 XZ= -2.2059 YZ= 0.8728 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7028 YY= -6.1301 ZZ= -2.5727 XY= -0.1505 XZ= -2.2059 YZ= 0.8728 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.0256 YYY= -37.8294 ZZZ= 14.8066 XYY= -0.4276 XXY= -19.1464 XXZ= 13.5057 XZZ= -7.2677 YZZ= -12.2141 YYZ= 2.2938 XYZ= -3.1443 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1204.3607 YYYY= -223.6799 ZZZZ= -163.1313 XXXY= 58.3400 XXXZ= 4.6995 YYYX= 62.5367 YYYZ= -6.5455 ZZZX= 16.2301 ZZZY= -9.8470 XXYY= -262.6590 XXZZ= -250.0845 YYZZ= -63.8510 XXYZ= 2.1140 YYXZ= -3.7341 ZZXY= 18.4189 N-N= 2.918703159348D+02 E-N=-1.394267265598D+03 KE= 3.453050908502D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.231 4.827 85.996 4.507 3.365 84.241 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000011600 -0.000030671 0.000003259 2 6 0.000014376 0.000004432 0.000013182 3 6 0.000001722 -0.000012380 -0.000006801 4 1 0.000026839 -0.000023521 0.000022883 5 1 0.000003111 0.000019985 0.000002217 6 6 0.000014236 0.000013031 -0.000031876 7 8 -0.000019893 -0.000087588 0.000075004 8 1 0.000006174 -0.000020443 0.000015132 9 6 -0.000037461 -0.000025049 -0.000046396 10 1 0.000072731 -0.000038702 0.000082635 11 1 -0.000026234 0.000133897 0.000020786 12 1 -0.000006702 -0.000014345 -0.000036560 13 6 0.000009501 0.000023995 -0.000012834 14 1 0.000027692 0.000006949 -0.000018288 15 1 0.000010075 0.000030961 -0.000009430 16 1 -0.000014780 -0.000006003 -0.000001700 17 1 -0.000092988 0.000025453 -0.000071213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133897 RMS 0.000038566 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt200 Step number 1 out of a maximum of 40 Point Number: 107 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09987 NET REACTION COORDINATE UP TO THIS POINT = 10.69040 # OF POINTS ALONG THE PATH = 200 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.176205 1.209279 0.247883 2 6 0 1.694712 0.043116 -0.216656 3 6 0 1.136182 -0.687916 -1.181228 4 1 0 0.225298 -0.375715 -1.673717 5 1 0 1.603085 -1.607825 -1.497179 6 6 0 -1.903299 0.439975 0.207348 7 8 0 -1.500335 1.354769 -0.475231 8 1 0 0.310203 1.384835 -0.164552 9 6 0 -3.334476 0.052009 0.326776 10 1 0 -3.967466 0.692001 -0.281043 11 1 0 -3.441988 -0.991966 0.026057 12 1 0 -3.628017 0.107462 1.376717 13 6 0 2.962387 -0.307105 0.490237 14 1 0 2.777540 -0.404899 1.560862 15 1 0 3.376763 -1.237366 0.111710 16 1 0 3.693660 0.491413 0.357312 17 1 0 -1.180452 -0.162067 0.784703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.358154 0.000000 3 C 2.375565 1.332952 0.000000 4 H 2.666266 2.111308 1.081538 0.000000 5 H 3.341189 2.091349 1.078914 1.856760 0.000000 6 C 3.174401 3.644579 3.526858 2.955449 4.403820 7 O 2.776315 3.463469 3.409137 2.721902 4.410505 8 H 0.975131 1.928675 2.451972 2.320415 3.521854 9 C 4.657440 5.058471 4.775809 4.105717 5.519183 10 H 5.196604 5.699601 5.362996 4.545198 6.148108 11 H 5.120781 5.245568 4.744431 4.088762 5.305873 12 H 5.056562 5.556475 5.465647 4.938283 6.210146 13 C 2.355547 1.493102 2.504763 3.489851 2.736676 14 H 2.625597 2.129039 3.208304 4.120351 3.489698 15 H 3.293489 2.139335 2.644577 3.723160 2.423158 16 H 2.620092 2.127487 3.209145 4.111754 3.495202 17 H 2.778957 3.051456 3.083536 2.840001 3.878825 6 7 8 9 10 6 C 0.000000 7 O 1.210431 0.000000 8 H 2.435296 1.837246 0.000000 9 C 1.487632 2.388404 3.911715 0.000000 10 H 2.136077 2.561973 4.334979 1.086144 0.000000 11 H 2.109711 3.086822 4.445723 1.091730 1.790582 12 H 2.110128 3.084236 4.417779 1.091611 1.790273 13 C 4.930827 4.858995 3.213329 6.309213 7.043859 14 H 4.945308 5.053941 3.502563 6.252078 7.077493 15 H 5.540909 5.554255 4.044261 6.837359 7.603579 16 H 5.599204 5.330674 3.538124 7.041925 7.690291 17 H 1.103767 1.997636 2.348626 2.212543 3.103658 11 12 13 14 15 11 H 0.000000 12 H 1.751465 0.000000 13 C 6.457593 6.662667 0.000000 14 H 6.432947 6.428653 1.090858 0.000000 15 H 6.823703 7.244014 1.086451 1.775419 0.000000 16 H 7.295725 7.402267 1.090899 1.758177 1.774661 17 H 2.525632 2.532528 4.155823 4.040680 4.730475 16 17 16 H 0.000000 17 H 4.936260 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6112929 0.9957657 0.9527331 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 291.7157296821 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.176205 1.209279 0.247883 2 C 2 1.9255 1.100 1.694712 0.043116 -0.216656 3 C 3 1.9255 1.100 1.136182 -0.687916 -1.181228 4 H 4 1.4430 1.100 0.225298 -0.375715 -1.673717 5 H 5 1.4430 1.100 1.603085 -1.607825 -1.497179 6 C 6 1.9255 1.100 -1.903299 0.439975 0.207348 7 O 7 1.7500 1.100 -1.500335 1.354769 -0.475231 8 H 8 1.4430 1.100 0.310203 1.384835 -0.164552 9 C 9 1.9255 1.100 -3.334476 0.052009 0.326776 10 H 10 1.4430 1.100 -3.967466 0.692001 -0.281043 11 H 11 1.4430 1.100 -3.441988 -0.991966 0.026057 12 H 12 1.4430 1.100 -3.628017 0.107462 1.376717 13 C 13 1.9255 1.100 2.962387 -0.307105 0.490237 14 H 14 1.4430 1.100 2.777540 -0.404899 1.560862 15 H 15 1.4430 1.100 3.376763 -1.237366 0.111710 16 H 16 1.4430 1.100 3.693660 0.491413 0.357312 17 H 17 1.4430 1.100 -1.180452 -0.162067 0.784703 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.70D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000200 -0.002499 0.001774 Rot= 1.000000 -0.000822 0.000027 -0.000069 Ang= -0.09 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6160467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1415. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1415 838. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1415. Iteration 1 A^-1*A deviation from orthogonality is 3.86D-15 for 1429 921. Error on total polarization charges = 0.01207 SCF Done: E(RM062X) = -346.967930464 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.91160416D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.65206 -19.64045 -10.64939 -10.59932 -10.54734 Alpha occ. eigenvalues -- -10.53073 -10.51210 -1.20050 -1.17240 -0.87478 Alpha occ. eigenvalues -- -0.86005 -0.78514 -0.68102 -0.67115 -0.58565 Alpha occ. eigenvalues -- -0.56072 -0.53853 -0.53369 -0.52509 -0.50858 Alpha occ. eigenvalues -- -0.47332 -0.45987 -0.45039 -0.43741 -0.43388 Alpha occ. eigenvalues -- -0.42299 -0.35616 -0.28717 Alpha virt. eigenvalues -- -0.00115 0.01316 0.02912 0.03865 0.03987 Alpha virt. eigenvalues -- 0.05170 0.05904 0.07185 0.07405 0.07807 Alpha virt. eigenvalues -- 0.08953 0.09514 0.10243 0.10783 0.11439 Alpha virt. eigenvalues -- 0.12474 0.13938 0.14351 0.14967 0.15539 Alpha virt. eigenvalues -- 0.16431 0.17276 0.17589 0.18150 0.18715 Alpha virt. eigenvalues -- 0.19627 0.20836 0.22133 0.22540 0.22878 Alpha virt. eigenvalues -- 0.23586 0.24336 0.25089 0.25633 0.25794 Alpha virt. eigenvalues -- 0.26089 0.26544 0.26848 0.27437 0.27691 Alpha virt. eigenvalues -- 0.28204 0.28952 0.29232 0.29683 0.29960 Alpha virt. eigenvalues -- 0.30822 0.31487 0.31868 0.32183 0.32475 Alpha virt. eigenvalues -- 0.33211 0.33804 0.33990 0.34320 0.34876 Alpha virt. eigenvalues -- 0.35447 0.36837 0.37014 0.37878 0.38461 Alpha virt. eigenvalues -- 0.38922 0.39685 0.39917 0.41042 0.41402 Alpha virt. eigenvalues -- 0.41935 0.42397 0.42852 0.43287 0.43776 Alpha virt. eigenvalues -- 0.44814 0.45554 0.45740 0.46158 0.48105 Alpha virt. eigenvalues -- 0.48495 0.48876 0.49486 0.50649 0.51452 Alpha virt. eigenvalues -- 0.51768 0.52227 0.53526 0.54347 0.54569 Alpha virt. eigenvalues -- 0.56136 0.56314 0.56973 0.57653 0.58582 Alpha virt. eigenvalues -- 0.60063 0.61226 0.62464 0.63169 0.64216 Alpha virt. eigenvalues -- 0.64822 0.65390 0.66017 0.67097 0.68084 Alpha virt. eigenvalues -- 0.69268 0.70119 0.70642 0.71448 0.72060 Alpha virt. eigenvalues -- 0.73270 0.73443 0.73962 0.74566 0.75267 Alpha virt. eigenvalues -- 0.75406 0.76199 0.76904 0.77875 0.78841 Alpha virt. eigenvalues -- 0.79289 0.79515 0.80888 0.83256 0.83360 Alpha virt. eigenvalues -- 0.84521 0.85248 0.86512 0.89483 0.90461 Alpha virt. eigenvalues -- 0.91985 0.94087 0.95964 0.96613 0.98887 Alpha virt. eigenvalues -- 0.99598 1.00053 1.00325 1.01286 1.03168 Alpha virt. eigenvalues -- 1.04792 1.06735 1.07201 1.07956 1.09308 Alpha virt. eigenvalues -- 1.10225 1.12063 1.12792 1.14523 1.14713 Alpha virt. eigenvalues -- 1.18327 1.18856 1.21183 1.22164 1.23151 Alpha virt. eigenvalues -- 1.24850 1.25339 1.25992 1.27123 1.27354 Alpha virt. eigenvalues -- 1.28542 1.29770 1.31106 1.32664 1.33229 Alpha virt. eigenvalues -- 1.34268 1.36972 1.37962 1.39305 1.40616 Alpha virt. eigenvalues -- 1.41405 1.43133 1.46221 1.49395 1.51495 Alpha virt. eigenvalues -- 1.53733 1.54974 1.56156 1.58814 1.59732 Alpha virt. eigenvalues -- 1.61396 1.62513 1.63572 1.64355 1.64954 Alpha virt. eigenvalues -- 1.65337 1.65638 1.68226 1.68725 1.70970 Alpha virt. eigenvalues -- 1.72717 1.76499 1.81555 1.83332 1.83714 Alpha virt. eigenvalues -- 1.85571 1.87801 1.89012 1.90500 1.92256 Alpha virt. eigenvalues -- 1.93891 2.00659 2.02388 2.06603 2.08409 Alpha virt. eigenvalues -- 2.09539 2.11062 2.13683 2.17476 2.19376 Alpha virt. eigenvalues -- 2.20082 2.22270 2.26865 2.30397 2.30973 Alpha virt. eigenvalues -- 2.36297 2.41555 2.44861 2.48364 2.52888 Alpha virt. eigenvalues -- 2.54537 2.58226 2.63433 2.68293 2.69753 Alpha virt. eigenvalues -- 2.70936 2.74014 2.75062 2.78888 2.80028 Alpha virt. eigenvalues -- 2.81800 2.82913 2.83337 2.85169 2.87067 Alpha virt. eigenvalues -- 2.87834 2.89017 2.90693 2.91795 2.93099 Alpha virt. eigenvalues -- 2.94061 2.94757 2.96146 2.98520 3.00489 Alpha virt. eigenvalues -- 3.02132 3.03497 3.04407 3.05212 3.05547 Alpha virt. eigenvalues -- 3.05947 3.07960 3.08591 3.10547 3.11607 Alpha virt. eigenvalues -- 3.13887 3.14907 3.16460 3.20540 3.22373 Alpha virt. eigenvalues -- 3.23083 3.24377 3.25893 3.27357 3.28531 Alpha virt. eigenvalues -- 3.30741 3.31622 3.32545 3.32909 3.36467 Alpha virt. eigenvalues -- 3.36982 3.37739 3.40156 3.42137 3.44647 Alpha virt. eigenvalues -- 3.46068 3.47748 3.48314 3.49841 3.51135 Alpha virt. eigenvalues -- 3.51569 3.52853 3.53654 3.53814 3.54979 Alpha virt. eigenvalues -- 3.55756 3.59657 3.61879 3.64410 3.66278 Alpha virt. eigenvalues -- 3.68346 3.69635 3.71257 3.72705 3.73215 Alpha virt. eigenvalues -- 3.74745 3.78338 3.79767 3.85452 3.86889 Alpha virt. eigenvalues -- 3.88644 3.90134 3.90350 3.91923 3.92718 Alpha virt. eigenvalues -- 3.95693 3.96976 3.98603 3.98743 4.01252 Alpha virt. eigenvalues -- 4.01656 4.03757 4.07138 4.09199 4.09378 Alpha virt. eigenvalues -- 4.09821 4.11967 4.12319 4.13272 4.13665 Alpha virt. eigenvalues -- 4.16598 4.17653 4.19104 4.21115 4.21519 Alpha virt. eigenvalues -- 4.23828 4.25326 4.28447 4.28766 4.34676 Alpha virt. eigenvalues -- 4.35380 4.37047 4.37260 4.42885 4.45576 Alpha virt. eigenvalues -- 4.47677 4.51707 4.54113 4.60589 4.61520 Alpha virt. eigenvalues -- 4.63869 4.65743 4.66115 4.67730 4.68323 Alpha virt. eigenvalues -- 4.71573 4.75691 4.77651 4.82127 4.82898 Alpha virt. eigenvalues -- 4.90159 4.92057 4.96095 4.97338 5.00867 Alpha virt. eigenvalues -- 5.05041 5.06193 5.09247 5.09859 5.12670 Alpha virt. eigenvalues -- 5.15906 5.19240 5.22494 5.23551 5.26824 Alpha virt. eigenvalues -- 5.28320 5.30534 5.31238 5.34664 5.34946 Alpha virt. eigenvalues -- 5.38183 5.40217 5.40527 5.46160 5.49000 Alpha virt. eigenvalues -- 5.51324 5.51932 5.56734 5.58669 5.60193 Alpha virt. eigenvalues -- 5.63689 5.67553 5.68870 5.69338 5.73103 Alpha virt. eigenvalues -- 5.86346 5.93757 6.12386 6.20389 6.27032 Alpha virt. eigenvalues -- 6.40586 6.45659 6.54302 6.67299 6.74011 Alpha virt. eigenvalues -- 6.81411 6.83259 6.84447 6.86907 6.93797 Alpha virt. eigenvalues -- 7.12455 7.22219 7.26528 7.53191 7.66497 Alpha virt. eigenvalues -- 23.18840 23.61281 23.71786 23.79541 23.90298 Alpha virt. eigenvalues -- 44.37824 44.59050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.701308 -0.016888 -0.067177 -0.003030 -0.003080 -0.027505 2 C -0.016888 5.646142 -0.009435 -0.156086 -0.047221 0.027974 3 C -0.067177 -0.009435 5.728529 0.501549 0.465775 0.038656 4 H -0.003030 -0.156086 0.501549 0.578216 -0.053754 0.003364 5 H -0.003080 -0.047221 0.465775 -0.053754 0.523816 -0.006572 6 C -0.027505 0.027974 0.038656 0.003364 -0.006572 4.900563 7 O -0.000474 -0.022835 0.032402 0.022542 0.000094 0.147946 8 H 0.055714 0.021228 -0.067512 -0.015764 0.004411 -0.029758 9 C -0.001346 0.003927 -0.000704 -0.002023 -0.000459 0.039832 10 H 0.000056 0.000432 -0.000014 -0.000203 -0.000021 -0.084648 11 H 0.000121 -0.000000 -0.000634 -0.000362 0.000049 -0.019108 12 H -0.000001 -0.000334 0.000499 0.000058 0.000010 -0.018726 13 C -0.033590 -0.044474 -0.074435 0.001241 -0.006722 0.002865 14 H 0.004863 -0.054277 0.014736 0.000904 -0.001598 0.002622 15 H 0.008058 -0.020671 -0.039784 0.001793 -0.012566 -0.000192 16 H -0.009582 -0.049890 -0.010105 -0.000424 -0.000010 -0.000361 17 H 0.026280 0.012869 -0.060404 -0.015834 0.002920 0.306692 7 8 9 10 11 12 1 O -0.000474 0.055714 -0.001346 0.000056 0.000121 -0.000001 2 C -0.022835 0.021228 0.003927 0.000432 -0.000000 -0.000334 3 C 0.032402 -0.067512 -0.000704 -0.000014 -0.000634 0.000499 4 H 0.022542 -0.015764 -0.002023 -0.000203 -0.000362 0.000058 5 H 0.000094 0.004411 -0.000459 -0.000021 0.000049 0.000010 6 C 0.147946 -0.029758 0.039832 -0.084648 -0.019108 -0.018726 7 O 8.708481 -0.122032 -0.079999 0.020045 -0.004238 -0.010589 8 H -0.122032 0.689144 0.004721 -0.001219 0.000656 0.000649 9 C -0.079999 0.004721 5.863733 0.428522 0.399837 0.398375 10 H 0.020045 -0.001219 0.428522 0.389638 -0.000490 0.009342 11 H -0.004238 0.000656 0.399837 -0.000490 0.367572 0.013592 12 H -0.010589 0.000649 0.398375 0.009342 0.013592 0.348002 13 C -0.003685 -0.024836 0.000193 0.000007 0.000000 -0.000009 14 H 0.000482 -0.005065 0.000028 0.000001 -0.000006 0.000001 15 H -0.000001 -0.005095 -0.000012 0.000000 0.000001 -0.000000 16 H -0.000084 0.006952 0.000001 0.000000 0.000000 0.000000 17 H -0.047860 0.029154 -0.081963 0.002563 -0.005980 -0.012335 13 14 15 16 17 1 O -0.033590 0.004863 0.008058 -0.009582 0.026280 2 C -0.044474 -0.054277 -0.020671 -0.049890 0.012869 3 C -0.074435 0.014736 -0.039784 -0.010105 -0.060404 4 H 0.001241 0.000904 0.001793 -0.000424 -0.015834 5 H -0.006722 -0.001598 -0.012566 -0.000010 0.002920 6 C 0.002865 0.002622 -0.000192 -0.000361 0.306692 7 O -0.003685 0.000482 -0.000001 -0.000084 -0.047860 8 H -0.024836 -0.005065 -0.005095 0.006952 0.029154 9 C 0.000193 0.000028 -0.000012 0.000001 -0.081963 10 H 0.000007 0.000001 0.000000 0.000000 0.002563 11 H 0.000000 -0.000006 0.000001 0.000000 -0.005980 12 H -0.000009 0.000001 -0.000000 0.000000 -0.012335 13 C 6.023604 0.414566 0.411966 0.421057 -0.001153 14 H 0.414566 0.362312 0.010626 0.012431 -0.002614 15 H 0.411966 0.010626 0.363260 0.014777 -0.000086 16 H 0.421057 0.012431 0.014777 0.351997 0.000509 17 H -0.001153 -0.002614 -0.000086 0.000509 0.746504 Mulliken charges: 1 1 O -0.633727 2 C 0.709539 3 C -0.451941 4 H 0.137814 5 H 0.134928 6 C 0.716356 7 O -0.640195 8 H 0.458652 9 C -0.972663 10 H 0.235988 11 H 0.248990 12 H 0.271465 13 C -1.086595 14 H 0.239989 15 H 0.267927 16 H 0.262732 17 H 0.100741 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.175075 2 C 0.709539 3 C -0.179200 6 C 0.817097 7 O -0.640195 9 C -0.216220 13 C -0.315947 Electronic spatial extent (au): = 1291.6786 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0133 Y= -2.7837 Z= 1.4862 Tot= 4.3632 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3819 YY= -48.3523 ZZ= -44.7970 XY= -0.1354 XZ= -2.2055 YZ= 0.8619 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7952 YY= -6.1752 ZZ= -2.6200 XY= -0.1354 XZ= -2.2055 YZ= 0.8619 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.2930 YYY= -37.6075 ZZZ= 14.6410 XYY= -0.4521 XXY= -19.0602 XXZ= 13.3871 XZZ= -7.2967 YZZ= -12.1984 YYZ= 2.2132 XYZ= -3.1067 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1209.5426 YYYY= -222.8806 ZZZZ= -162.5254 XXXY= 58.5484 XXXZ= 4.8496 YYYX= 62.9010 YYYZ= -6.9817 ZZZX= 16.4729 ZZZY= -10.2758 XXYY= -263.3728 XXZZ= -251.0318 YYZZ= -63.5521 XXYZ= 1.9629 YYXZ= -3.5757 ZZXY= 18.4681 N-N= 2.917157296821D+02 E-N=-1.393959402760D+03 KE= 3.453051358916D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.287 4.842 86.014 4.461 3.423 84.152 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000009288 -0.000024553 0.000001886 2 6 0.000016119 0.000002448 0.000012131 3 6 -0.000002112 -0.000009851 -0.000007199 4 1 0.000029601 -0.000022295 0.000023808 5 1 -0.000000262 0.000017150 0.000001624 6 6 0.000005800 0.000015946 -0.000028326 7 8 -0.000021402 -0.000075706 0.000065141 8 1 0.000009543 -0.000017883 0.000013458 9 6 -0.000015885 -0.000022452 -0.000046792 10 1 0.000056950 -0.000026978 0.000062563 11 1 -0.000018457 0.000106003 0.000014630 12 1 -0.000008485 -0.000008542 -0.000018057 13 6 0.000002533 0.000026504 -0.000014332 14 1 0.000022364 0.000007766 -0.000017521 15 1 0.000006348 0.000025060 -0.000009180 16 1 -0.000017845 -0.000010162 -0.000001403 17 1 -0.000074097 0.000017548 -0.000052429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106003 RMS 0.000031377 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt201 Step number 1 out of a maximum of 40 Point Number: 108 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09965 NET REACTION COORDINATE UP TO THIS POINT = 10.79005 # OF POINTS ALONG THE PATH = 201 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.175717 1.203493 0.254205 2 6 0 1.698859 0.041311 -0.214878 3 6 0 1.140500 -0.690869 -1.178686 4 1 0 0.225800 -0.382812 -1.666737 5 1 0 1.611307 -1.607408 -1.498575 6 6 0 -1.909451 0.434470 0.206872 7 8 0 -1.500516 1.351673 -0.468899 8 1 0 0.308219 1.376559 -0.156263 9 6 0 -3.343556 0.057604 0.326623 10 1 0 -3.972651 0.708717 -0.273376 11 1 0 -3.460932 -0.982519 0.016394 12 1 0 -3.633723 0.105647 1.377860 13 6 0 2.971536 -0.303079 0.485896 14 1 0 2.791919 -0.404099 1.557106 15 1 0 3.389661 -1.230133 0.103684 16 1 0 3.697598 0.499929 0.351457 17 1 0 -1.190288 -0.178483 0.777317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.358081 0.000000 3 C 2.375506 1.332959 0.000000 4 H 2.666220 2.111321 1.081559 0.000000 5 H 3.341129 2.091367 1.078902 1.856755 0.000000 6 C 3.179921 3.654086 3.533888 2.955954 4.412885 7 O 2.776159 3.466637 3.413319 2.724596 4.415861 8 H 0.975187 1.928783 2.452000 2.320283 3.521917 9 C 4.662846 5.071433 4.788834 4.111904 5.536631 10 H 5.198926 5.710943 5.377987 4.556302 6.168154 11 H 5.131638 5.265468 4.763030 4.096898 5.330405 12 H 5.059503 5.565733 5.473899 4.940049 6.222441 13 C 2.355506 1.493116 2.504777 3.489879 2.736718 14 H 2.625646 2.129108 3.208424 4.120508 3.489840 15 H 3.293439 2.139361 2.644618 3.723219 2.423245 16 H 2.619990 2.127446 3.209063 4.111657 3.495154 17 H 2.789531 3.062667 3.085622 2.832041 3.882067 6 7 8 9 10 6 C 0.000000 7 O 1.210436 0.000000 8 H 2.436690 1.835724 0.000000 9 C 1.487624 2.388361 3.912580 0.000000 10 H 2.136034 2.561849 4.334232 1.086143 0.000000 11 H 2.109795 3.086615 4.449894 1.091730 1.790560 12 H 2.110083 3.084424 4.416747 1.091606 1.790292 13 C 4.944277 4.863033 3.213536 6.327389 7.058467 14 H 4.962783 5.060873 3.503591 6.274657 7.095663 15 H 5.555370 5.559443 4.044466 6.858876 7.622660 16 H 5.609295 5.330932 3.537535 7.055078 7.698488 17 H 1.103773 1.997667 2.352711 2.212561 3.103646 11 12 13 14 15 11 H 0.000000 12 H 1.751443 0.000000 13 C 6.485269 6.677732 0.000000 14 H 6.465795 6.448322 1.090852 0.000000 15 H 6.855622 7.261939 1.086436 1.775405 0.000000 16 H 7.318092 7.413314 1.090899 1.758156 1.774636 17 H 2.526123 2.532144 4.173875 4.064105 4.747176 16 17 16 H 0.000000 17 H 4.953083 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6456861 0.9918174 0.9486583 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 291.5610826681 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.175717 1.203493 0.254205 2 C 2 1.9255 1.100 1.698859 0.041311 -0.214878 3 C 3 1.9255 1.100 1.140500 -0.690869 -1.178686 4 H 4 1.4430 1.100 0.225800 -0.382812 -1.666737 5 H 5 1.4430 1.100 1.611307 -1.607408 -1.498575 6 C 6 1.9255 1.100 -1.909451 0.434470 0.206872 7 O 7 1.7500 1.100 -1.500516 1.351673 -0.468899 8 H 8 1.4430 1.100 0.308219 1.376559 -0.156263 9 C 9 1.9255 1.100 -3.343556 0.057604 0.326623 10 H 10 1.4430 1.100 -3.972651 0.708717 -0.273376 11 H 11 1.4430 1.100 -3.460932 -0.982519 0.016394 12 H 12 1.4430 1.100 -3.633723 0.105647 1.377860 13 C 13 1.9255 1.100 2.971536 -0.303079 0.485896 14 H 14 1.4430 1.100 2.791919 -0.404099 1.557106 15 H 15 1.4430 1.100 3.389661 -1.230133 0.103684 16 H 16 1.4430 1.100 3.697598 0.499929 0.351457 17 H 17 1.4430 1.100 -1.190288 -0.178483 0.777317 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.69D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000291 -0.002415 0.001938 Rot= 1.000000 -0.000893 -0.000030 -0.000038 Ang= -0.10 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6134700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1406. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1429 1171. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1406. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1418 927. Error on total polarization charges = 0.01208 SCF Done: E(RM062X) = -346.967937040 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.93262944D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.65215 -19.64036 -10.64949 -10.59929 -10.54738 Alpha occ. eigenvalues -- -10.53070 -10.51206 -1.20058 -1.17234 -0.87474 Alpha occ. eigenvalues -- -0.86010 -0.78511 -0.68109 -0.67114 -0.58569 Alpha occ. eigenvalues -- -0.56071 -0.53847 -0.53374 -0.52517 -0.50854 Alpha occ. eigenvalues -- -0.47336 -0.45985 -0.45043 -0.43730 -0.43390 Alpha occ. eigenvalues -- -0.42298 -0.35624 -0.28711 Alpha virt. eigenvalues -- -0.00122 0.01317 0.02912 0.03867 0.03989 Alpha virt. eigenvalues -- 0.05157 0.05914 0.07181 0.07417 0.07793 Alpha virt. eigenvalues -- 0.08950 0.09530 0.10249 0.10775 0.11406 Alpha virt. eigenvalues -- 0.12489 0.13934 0.14355 0.14938 0.15545 Alpha virt. eigenvalues -- 0.16439 0.17272 0.17613 0.18176 0.18681 Alpha virt. eigenvalues -- 0.19648 0.20832 0.22147 0.22538 0.22863 Alpha virt. eigenvalues -- 0.23595 0.24356 0.25075 0.25635 0.25784 Alpha virt. eigenvalues -- 0.26065 0.26542 0.26848 0.27449 0.27685 Alpha virt. eigenvalues -- 0.28217 0.28955 0.29223 0.29691 0.29959 Alpha virt. eigenvalues -- 0.30823 0.31486 0.31880 0.32168 0.32452 Alpha virt. eigenvalues -- 0.33201 0.33788 0.33955 0.34284 0.34903 Alpha virt. eigenvalues -- 0.35471 0.36891 0.36985 0.37881 0.38419 Alpha virt. eigenvalues -- 0.38898 0.39696 0.39907 0.41007 0.41384 Alpha virt. eigenvalues -- 0.41870 0.42408 0.42856 0.43289 0.43785 Alpha virt. eigenvalues -- 0.44828 0.45501 0.45749 0.46143 0.48140 Alpha virt. eigenvalues -- 0.48510 0.48889 0.49545 0.50669 0.51440 Alpha virt. eigenvalues -- 0.51798 0.52159 0.53512 0.54288 0.54582 Alpha virt. eigenvalues -- 0.56156 0.56240 0.56939 0.57649 0.58663 Alpha virt. eigenvalues -- 0.60019 0.61190 0.62484 0.63139 0.64204 Alpha virt. eigenvalues -- 0.64823 0.65390 0.66028 0.67115 0.68068 Alpha virt. eigenvalues -- 0.69256 0.70129 0.70625 0.71438 0.72054 Alpha virt. eigenvalues -- 0.73322 0.73387 0.73977 0.74546 0.75270 Alpha virt. eigenvalues -- 0.75419 0.76154 0.76856 0.77900 0.78823 Alpha virt. eigenvalues -- 0.79223 0.79503 0.80785 0.83250 0.83415 Alpha virt. eigenvalues -- 0.84545 0.85277 0.86572 0.89489 0.90526 Alpha virt. eigenvalues -- 0.91973 0.94070 0.95949 0.96586 0.98932 Alpha virt. eigenvalues -- 0.99577 0.99909 1.00278 1.01245 1.03114 Alpha virt. eigenvalues -- 1.04779 1.06739 1.07207 1.07971 1.09312 Alpha virt. eigenvalues -- 1.10206 1.12069 1.12791 1.14475 1.14723 Alpha virt. eigenvalues -- 1.18225 1.18847 1.21165 1.22124 1.23133 Alpha virt. eigenvalues -- 1.24791 1.25395 1.25992 1.27125 1.27369 Alpha virt. eigenvalues -- 1.28496 1.29734 1.31086 1.32604 1.33218 Alpha virt. eigenvalues -- 1.34215 1.36956 1.37888 1.39298 1.40652 Alpha virt. eigenvalues -- 1.41393 1.43070 1.46204 1.49402 1.51461 Alpha virt. eigenvalues -- 1.53692 1.54988 1.56132 1.58823 1.59770 Alpha virt. eigenvalues -- 1.61378 1.62468 1.63602 1.64346 1.64924 Alpha virt. eigenvalues -- 1.65309 1.65639 1.68237 1.68725 1.70969 Alpha virt. eigenvalues -- 1.72699 1.76492 1.81538 1.83159 1.83710 Alpha virt. eigenvalues -- 1.85563 1.87787 1.89062 1.90478 1.92169 Alpha virt. eigenvalues -- 1.93836 2.00703 2.02405 2.06593 2.08421 Alpha virt. eigenvalues -- 2.09544 2.10954 2.13670 2.17443 2.19326 Alpha virt. eigenvalues -- 2.20113 2.22225 2.26789 2.30390 2.30946 Alpha virt. eigenvalues -- 2.36377 2.41554 2.44886 2.48376 2.52937 Alpha virt. eigenvalues -- 2.54464 2.58240 2.63414 2.68329 2.69693 Alpha virt. eigenvalues -- 2.70926 2.74014 2.75004 2.78843 2.80036 Alpha virt. eigenvalues -- 2.81799 2.82897 2.83293 2.85170 2.87061 Alpha virt. eigenvalues -- 2.87833 2.88984 2.90670 2.91807 2.93111 Alpha virt. eigenvalues -- 2.94053 2.94793 2.96072 2.98505 3.00492 Alpha virt. eigenvalues -- 3.02124 3.03460 3.04338 3.05225 3.05587 Alpha virt. eigenvalues -- 3.05994 3.07892 3.08461 3.10513 3.11602 Alpha virt. eigenvalues -- 3.13892 3.14857 3.16473 3.20476 3.22359 Alpha virt. eigenvalues -- 3.23029 3.24401 3.25860 3.27371 3.28486 Alpha virt. eigenvalues -- 3.30727 3.31608 3.32526 3.32868 3.36320 Alpha virt. eigenvalues -- 3.37032 3.37667 3.40124 3.42127 3.44611 Alpha virt. eigenvalues -- 3.46107 3.47750 3.48320 3.49803 3.51109 Alpha virt. eigenvalues -- 3.51560 3.52843 3.53634 3.53731 3.54993 Alpha virt. eigenvalues -- 3.55747 3.59642 3.61876 3.64358 3.66262 Alpha virt. eigenvalues -- 3.68370 3.69595 3.71269 3.72693 3.73229 Alpha virt. eigenvalues -- 3.74774 3.78335 3.79920 3.85419 3.86877 Alpha virt. eigenvalues -- 3.88615 3.90158 3.90380 3.91915 3.92656 Alpha virt. eigenvalues -- 3.95656 3.96981 3.98571 3.98717 4.01185 Alpha virt. eigenvalues -- 4.01662 4.03749 4.07116 4.09204 4.09338 Alpha virt. eigenvalues -- 4.09797 4.11958 4.12237 4.13277 4.13616 Alpha virt. eigenvalues -- 4.16539 4.17638 4.19058 4.21118 4.21519 Alpha virt. eigenvalues -- 4.23792 4.25339 4.28429 4.28790 4.34613 Alpha virt. eigenvalues -- 4.35370 4.37021 4.37231 4.42841 4.45491 Alpha virt. eigenvalues -- 4.47669 4.51672 4.54130 4.60594 4.61546 Alpha virt. eigenvalues -- 4.63843 4.65714 4.66066 4.67743 4.68331 Alpha virt. eigenvalues -- 4.71568 4.75700 4.77612 4.82137 4.82871 Alpha virt. eigenvalues -- 4.90185 4.92011 4.96067 4.97330 5.00861 Alpha virt. eigenvalues -- 5.05011 5.06197 5.09234 5.09851 5.12656 Alpha virt. eigenvalues -- 5.15899 5.19226 5.22480 5.23552 5.26812 Alpha virt. eigenvalues -- 5.28307 5.30515 5.31223 5.34667 5.34999 Alpha virt. eigenvalues -- 5.38182 5.40191 5.40513 5.46126 5.48962 Alpha virt. eigenvalues -- 5.51333 5.51885 5.56716 5.58685 5.60149 Alpha virt. eigenvalues -- 5.63677 5.67542 5.68867 5.69349 5.73114 Alpha virt. eigenvalues -- 5.86349 5.93791 6.12343 6.20393 6.27073 Alpha virt. eigenvalues -- 6.40615 6.45671 6.54350 6.67257 6.74024 Alpha virt. eigenvalues -- 6.81317 6.83154 6.84468 6.86863 6.93775 Alpha virt. eigenvalues -- 7.12468 7.22194 7.26582 7.53290 7.66569 Alpha virt. eigenvalues -- 23.18839 23.61250 23.71797 23.79522 23.90304 Alpha virt. eigenvalues -- 44.37751 44.59124 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.700054 -0.012815 -0.068749 -0.003361 -0.003000 -0.027045 2 C -0.012815 5.634252 -0.000429 -0.154786 -0.047458 0.026595 3 C -0.068749 -0.000429 5.719709 0.499999 0.466275 0.039205 4 H -0.003361 -0.154786 0.499999 0.579710 -0.053802 0.002782 5 H -0.003000 -0.047458 0.466275 -0.053802 0.523582 -0.006433 6 C -0.027045 0.026595 0.039205 0.002782 -0.006433 4.895364 7 O -0.000558 -0.022251 0.031102 0.023098 0.000085 0.149896 8 H 0.055301 0.020021 -0.066143 -0.015498 0.004344 -0.028706 9 C -0.001255 0.003677 -0.000473 -0.002114 -0.000430 0.041320 10 H 0.000046 0.000426 0.000004 -0.000226 -0.000020 -0.084969 11 H 0.000125 0.000001 -0.000639 -0.000341 0.000047 -0.019316 12 H -0.000014 -0.000323 0.000486 0.000062 0.000009 -0.018614 13 C -0.033645 -0.045466 -0.074274 0.001152 -0.006434 0.002701 14 H 0.004637 -0.054013 0.014369 0.000849 -0.001556 0.002502 15 H 0.008176 -0.020897 -0.039448 0.001831 -0.012640 -0.000159 16 H -0.009474 -0.050126 -0.009868 -0.000413 -0.000034 -0.000335 17 H 0.025455 0.013315 -0.059350 -0.015606 0.002815 0.308655 7 8 9 10 11 12 1 O -0.000558 0.055301 -0.001255 0.000046 0.000125 -0.000014 2 C -0.022251 0.020021 0.003677 0.000426 0.000001 -0.000323 3 C 0.031102 -0.066143 -0.000473 0.000004 -0.000639 0.000486 4 H 0.023098 -0.015498 -0.002114 -0.000226 -0.000341 0.000062 5 H 0.000085 0.004344 -0.000430 -0.000020 0.000047 0.000009 6 C 0.149896 -0.028706 0.041320 -0.084969 -0.019316 -0.018614 7 O 8.708456 -0.123220 -0.081059 0.020426 -0.004278 -0.010444 8 H -0.123220 0.688944 0.004804 -0.001261 0.000654 0.000650 9 C -0.081059 0.004804 5.861289 0.427927 0.400481 0.398336 10 H 0.020426 -0.001261 0.427927 0.390648 -0.000596 0.009307 11 H -0.004278 0.000654 0.400481 -0.000596 0.367223 0.013596 12 H -0.010444 0.000650 0.398336 0.009307 0.013596 0.347917 13 C -0.003690 -0.024865 0.000192 0.000007 0.000000 -0.000009 14 H 0.000467 -0.004854 0.000026 0.000001 -0.000006 0.000001 15 H 0.000011 -0.005192 -0.000012 -0.000000 0.000000 -0.000000 16 H -0.000086 0.006912 0.000002 0.000000 0.000000 0.000000 17 H -0.047926 0.028076 -0.080726 0.002808 -0.006220 -0.012309 13 14 15 16 17 1 O -0.033645 0.004637 0.008176 -0.009474 0.025455 2 C -0.045466 -0.054013 -0.020897 -0.050126 0.013315 3 C -0.074274 0.014369 -0.039448 -0.009868 -0.059350 4 H 0.001152 0.000849 0.001831 -0.000413 -0.015606 5 H -0.006434 -0.001556 -0.012640 -0.000034 0.002815 6 C 0.002701 0.002502 -0.000159 -0.000335 0.308655 7 O -0.003690 0.000467 0.000011 -0.000086 -0.047926 8 H -0.024865 -0.004854 -0.005192 0.006912 0.028076 9 C 0.000192 0.000026 -0.000012 0.000002 -0.080726 10 H 0.000007 0.000001 -0.000000 0.000000 0.002808 11 H 0.000000 -0.000006 0.000000 0.000000 -0.006220 12 H -0.000009 0.000001 -0.000000 0.000000 -0.012309 13 C 6.024724 0.414461 0.412125 0.420944 -0.001129 14 H 0.414461 0.362102 0.010708 0.012594 -0.002477 15 H 0.412125 0.010708 0.363168 0.014620 -0.000109 16 H 0.420944 0.012594 0.014620 0.351952 0.000486 17 H -0.001129 -0.002477 -0.000109 0.000486 0.744883 Mulliken charges: 1 1 O -0.633878 2 C 0.710277 3 C -0.451777 4 H 0.136664 5 H 0.134650 6 C 0.716557 7 O -0.640028 8 H 0.460036 9 C -0.971984 10 H 0.235470 11 H 0.249266 12 H 0.271347 13 C -1.086794 14 H 0.240190 15 H 0.267819 16 H 0.262827 17 H 0.099359 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.173842 2 C 0.710277 3 C -0.180463 6 C 0.815916 7 O -0.640028 9 C -0.215901 13 C -0.315958 Electronic spatial extent (au): = 1295.4148 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0351 Y= -2.7826 Z= 1.4669 Tot= 4.3711 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2502 YY= -48.3596 ZZ= -44.8036 XY= -0.1212 XZ= -2.2048 YZ= 0.8499 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8876 YY= -6.2218 ZZ= -2.6658 XY= -0.1212 XZ= -2.2048 YZ= 0.8499 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.5680 YYY= -37.3949 ZZZ= 14.4621 XYY= -0.4794 XXY= -18.9741 XXZ= 13.2570 XZZ= -7.3324 YZZ= -12.1809 YYZ= 2.1253 XYZ= -3.0676 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1214.7174 YYYY= -222.1521 ZZZZ= -161.8611 XXXY= 58.7527 XXXZ= 5.0413 YYYX= 63.2623 YYYZ= -7.4426 ZZZX= 16.7764 ZZZY= -10.7331 XXYY= -264.1129 XXZZ= -251.9535 YYZZ= -63.2494 XXYZ= 1.7936 YYXZ= -3.3938 ZZXY= 18.5192 N-N= 2.915610826681D+02 E-N=-1.393651392696D+03 KE= 3.453050297374D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.350 4.866 86.038 4.419 3.482 84.054 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000002601 -0.000011052 0.000002994 2 6 0.000018364 -0.000003012 0.000009689 3 6 -0.000005893 -0.000004118 -0.000005441 4 1 0.000031600 -0.000019421 0.000024840 5 1 -0.000000478 0.000008960 -0.000001009 6 6 0.000008781 0.000021171 -0.000031226 7 8 -0.000024940 -0.000078837 0.000066809 8 1 0.000013369 -0.000014866 0.000012980 9 6 -0.000014071 -0.000021809 -0.000050225 10 1 0.000056912 -0.000033762 0.000059689 11 1 -0.000009276 0.000103039 0.000016131 12 1 -0.000008778 -0.000006299 -0.000016587 13 6 -0.000005615 0.000029798 -0.000016944 14 1 0.000015946 0.000007580 -0.000013714 15 1 0.000005948 0.000013843 -0.000010569 16 1 -0.000019084 -0.000012590 -0.000001953 17 1 -0.000065386 0.000021376 -0.000045465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103039 RMS 0.000030668 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt202 Step number 1 out of a maximum of 40 Point Number: 109 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09970 NET REACTION COORDINATE UP TO THIS POINT = 10.88975 # OF POINTS ALONG THE PATH = 202 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.175723 1.197620 0.260821 2 6 0 1.703013 0.039379 -0.213152 3 6 0 1.144239 -0.693795 -1.175973 4 1 0 0.225596 -0.389713 -1.659136 5 1 0 1.618605 -1.606998 -1.500096 6 6 0 -1.915628 0.429408 0.207191 7 8 0 -1.500426 1.348986 -0.461494 8 1 0 0.306565 1.368378 -0.147227 9 6 0 -3.352551 0.063270 0.326315 10 1 0 -3.977334 0.725172 -0.266255 11 1 0 -3.479220 -0.972834 0.006581 12 1 0 -3.640267 0.103783 1.378506 13 6 0 2.980922 -0.299422 0.480837 14 1 0 2.807091 -0.403541 1.552706 15 1 0 3.402334 -1.223365 0.094752 16 1 0 3.701872 0.507863 0.344485 17 1 0 -1.200532 -0.194189 0.771139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.358016 0.000000 3 C 2.375462 1.332966 0.000000 4 H 2.666197 2.111339 1.081581 0.000000 5 H 3.341086 2.091389 1.078897 1.856758 0.000000 6 C 3.185825 3.663793 3.540835 2.956176 4.421830 7 O 2.776045 3.469693 3.417263 2.727007 4.420960 8 H 0.975242 1.928899 2.452055 2.320196 3.522011 9 C 4.668652 5.084321 4.801160 4.117079 5.553194 10 H 5.201444 5.721843 5.391805 4.565929 6.186753 11 H 5.142374 5.284733 4.780447 4.103694 5.353509 12 H 5.063543 5.575677 5.482061 4.941225 6.234490 13 C 2.355479 1.493137 2.504787 3.489908 2.736742 14 H 2.625651 2.129183 3.208585 4.120709 3.490044 15 H 3.293410 2.139397 2.644652 3.723274 2.423304 16 H 2.619960 2.127410 3.208936 4.111526 3.495014 17 H 2.800741 3.074729 3.088495 2.824590 3.886138 6 7 8 9 10 6 C 0.000000 7 O 1.210437 0.000000 8 H 2.438323 1.834218 0.000000 9 C 1.487614 2.388321 3.913653 0.000000 10 H 2.135945 2.561706 4.333552 1.086097 0.000000 11 H 2.109822 3.086352 4.453886 1.091690 1.790470 12 H 2.110069 3.084648 4.416395 1.091572 1.790246 13 C 4.958052 4.867002 3.213752 6.345731 7.072854 14 H 4.980792 5.067845 3.504582 6.297868 7.114144 15 H 5.570011 5.564482 4.044685 6.880227 7.641115 16 H 5.619726 5.331135 3.537001 7.068443 7.706519 17 H 1.103754 1.997676 2.357192 2.212541 3.103553 11 12 13 14 15 11 H 0.000000 12 H 1.751348 0.000000 13 C 6.512437 6.693917 0.000000 14 H 6.498639 6.469633 1.090853 0.000000 15 H 6.886678 7.280631 1.086426 1.775404 0.000000 16 H 7.339941 7.425597 1.090904 1.758150 1.774611 17 H 2.526511 2.531796 4.192840 4.088486 4.764775 16 17 16 H 0.000000 17 H 4.970762 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6809536 0.9879317 0.9445400 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 291.4060250821 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.175723 1.197620 0.260821 2 C 2 1.9255 1.100 1.703013 0.039379 -0.213152 3 C 3 1.9255 1.100 1.144239 -0.693795 -1.175973 4 H 4 1.4430 1.100 0.225596 -0.389713 -1.659136 5 H 5 1.4430 1.100 1.618605 -1.606998 -1.500096 6 C 6 1.9255 1.100 -1.915628 0.429408 0.207191 7 O 7 1.7500 1.100 -1.500426 1.348986 -0.461494 8 H 8 1.4430 1.100 0.306565 1.368378 -0.147227 9 C 9 1.9255 1.100 -3.352551 0.063270 0.326315 10 H 10 1.4430 1.100 -3.977334 0.725172 -0.266255 11 H 11 1.4430 1.100 -3.479220 -0.972834 0.006581 12 H 12 1.4430 1.100 -3.640267 0.103783 1.378506 13 C 13 1.9255 1.100 2.980922 -0.299422 0.480837 14 H 14 1.4430 1.100 2.807091 -0.403541 1.552706 15 H 15 1.4430 1.100 3.402334 -1.223365 0.094752 16 H 16 1.4430 1.100 3.701872 0.507863 0.344485 17 H 17 1.4430 1.100 -1.200532 -0.194189 0.771139 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.69D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000375 -0.002356 0.002126 Rot= 0.999999 -0.001032 -0.000085 0.000021 Ang= -0.12 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6134700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1410. Iteration 1 A*A^-1 deviation from orthogonality is 1.52D-15 for 999 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1410. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 967 46. Error on total polarization charges = 0.01209 SCF Done: E(RM062X) = -346.967942011 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.94809308D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 2.11D-14 1.85D-09 XBig12= 8.89D-02 7.07D-02. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.11D-14 1.85D-09 XBig12= 4.40D-03 1.01D-02. 48 vectors produced by pass 2 Test12= 2.11D-14 1.85D-09 XBig12= 1.47D-04 2.57D-03. 48 vectors produced by pass 3 Test12= 2.11D-14 1.85D-09 XBig12= 1.61D-06 1.97D-04. 48 vectors produced by pass 4 Test12= 2.11D-14 1.85D-09 XBig12= 1.12D-08 1.01D-05. 48 vectors produced by pass 5 Test12= 2.11D-14 1.85D-09 XBig12= 5.68D-11 7.97D-07. 38 vectors produced by pass 6 Test12= 2.11D-14 1.85D-09 XBig12= 2.43D-13 4.57D-08. 3 vectors produced by pass 7 Test12= 2.11D-14 1.85D-09 XBig12= 9.60D-16 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 329 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.65224 -19.64026 -10.64958 -10.59925 -10.54740 Alpha occ. eigenvalues -- -10.53067 -10.51202 -1.20066 -1.17227 -0.87469 Alpha occ. eigenvalues -- -0.86016 -0.78507 -0.68116 -0.67113 -0.58574 Alpha occ. eigenvalues -- -0.56069 -0.53841 -0.53379 -0.52524 -0.50850 Alpha occ. eigenvalues -- -0.47341 -0.45983 -0.45047 -0.43719 -0.43392 Alpha occ. eigenvalues -- -0.42296 -0.35631 -0.28704 Alpha virt. eigenvalues -- -0.00128 0.01318 0.02912 0.03870 0.03990 Alpha virt. eigenvalues -- 0.05145 0.05925 0.07176 0.07429 0.07781 Alpha virt. eigenvalues -- 0.08947 0.09545 0.10255 0.10767 0.11373 Alpha virt. eigenvalues -- 0.12505 0.13931 0.14358 0.14910 0.15551 Alpha virt. eigenvalues -- 0.16447 0.17267 0.17638 0.18198 0.18649 Alpha virt. eigenvalues -- 0.19665 0.20832 0.22154 0.22541 0.22852 Alpha virt. eigenvalues -- 0.23603 0.24374 0.25060 0.25635 0.25773 Alpha virt. eigenvalues -- 0.26041 0.26539 0.26847 0.27461 0.27678 Alpha virt. eigenvalues -- 0.28230 0.28959 0.29215 0.29696 0.29959 Alpha virt. eigenvalues -- 0.30825 0.31483 0.31888 0.32158 0.32430 Alpha virt. eigenvalues -- 0.33192 0.33774 0.33920 0.34251 0.34930 Alpha virt. eigenvalues -- 0.35496 0.36916 0.36989 0.37880 0.38380 Alpha virt. eigenvalues -- 0.38875 0.39702 0.39896 0.40971 0.41366 Alpha virt. eigenvalues -- 0.41809 0.42414 0.42862 0.43292 0.43795 Alpha virt. eigenvalues -- 0.44842 0.45447 0.45755 0.46129 0.48168 Alpha virt. eigenvalues -- 0.48524 0.48901 0.49601 0.50688 0.51431 Alpha virt. eigenvalues -- 0.51825 0.52092 0.53495 0.54235 0.54598 Alpha virt. eigenvalues -- 0.56138 0.56201 0.56911 0.57650 0.58743 Alpha virt. eigenvalues -- 0.59973 0.61155 0.62504 0.63108 0.64188 Alpha virt. eigenvalues -- 0.64818 0.65380 0.66052 0.67135 0.68060 Alpha virt. eigenvalues -- 0.69246 0.70135 0.70607 0.71436 0.72055 Alpha virt. eigenvalues -- 0.73313 0.73386 0.73993 0.74528 0.75268 Alpha virt. eigenvalues -- 0.75427 0.76118 0.76811 0.77922 0.78804 Alpha virt. eigenvalues -- 0.79149 0.79497 0.80689 0.83230 0.83472 Alpha virt. eigenvalues -- 0.84556 0.85309 0.86636 0.89479 0.90604 Alpha virt. eigenvalues -- 0.91956 0.94054 0.95930 0.96566 0.98974 Alpha virt. eigenvalues -- 0.99556 0.99761 1.00231 1.01202 1.03062 Alpha virt. eigenvalues -- 1.04767 1.06745 1.07208 1.07992 1.09318 Alpha virt. eigenvalues -- 1.10187 1.12069 1.12792 1.14433 1.14740 Alpha virt. eigenvalues -- 1.18124 1.18834 1.21151 1.22085 1.23118 Alpha virt. eigenvalues -- 1.24728 1.25441 1.25999 1.27128 1.27383 Alpha virt. eigenvalues -- 1.28455 1.29703 1.31067 1.32550 1.33208 Alpha virt. eigenvalues -- 1.34163 1.36940 1.37828 1.39296 1.40681 Alpha virt. eigenvalues -- 1.41377 1.43016 1.46184 1.49411 1.51427 Alpha virt. eigenvalues -- 1.53657 1.55002 1.56106 1.58827 1.59807 Alpha virt. eigenvalues -- 1.61349 1.62430 1.63633 1.64340 1.64886 Alpha virt. eigenvalues -- 1.65285 1.65650 1.68253 1.68726 1.70961 Alpha virt. eigenvalues -- 1.72677 1.76483 1.81522 1.82992 1.83705 Alpha virt. eigenvalues -- 1.85550 1.87774 1.89116 1.90455 1.92085 Alpha virt. eigenvalues -- 1.93780 2.00744 2.02421 2.06576 2.08433 Alpha virt. eigenvalues -- 2.09555 2.10847 2.13661 2.17413 2.19268 Alpha virt. eigenvalues -- 2.20150 2.22176 2.26712 2.30378 2.30919 Alpha virt. eigenvalues -- 2.36462 2.41553 2.44912 2.48389 2.52982 Alpha virt. eigenvalues -- 2.54387 2.58256 2.63395 2.68365 2.69633 Alpha virt. eigenvalues -- 2.70920 2.74015 2.74942 2.78797 2.80042 Alpha virt. eigenvalues -- 2.81796 2.82877 2.83251 2.85178 2.87055 Alpha virt. eigenvalues -- 2.87836 2.88944 2.90640 2.91814 2.93129 Alpha virt. eigenvalues -- 2.94048 2.94827 2.95999 2.98486 3.00496 Alpha virt. eigenvalues -- 3.02111 3.03431 3.04268 3.05236 3.05630 Alpha virt. eigenvalues -- 3.06041 3.07813 3.08360 3.10478 3.11593 Alpha virt. eigenvalues -- 3.13896 3.14807 3.16487 3.20414 3.22355 Alpha virt. eigenvalues -- 3.22977 3.24427 3.25824 3.27377 3.28446 Alpha virt. eigenvalues -- 3.30711 3.31594 3.32506 3.32833 3.36169 Alpha virt. eigenvalues -- 3.37084 3.37607 3.40092 3.42118 3.44570 Alpha virt. eigenvalues -- 3.46152 3.47753 3.48329 3.49770 3.51085 Alpha virt. eigenvalues -- 3.51551 3.52826 3.53614 3.53656 3.55009 Alpha virt. eigenvalues -- 3.55739 3.59627 3.61876 3.64307 3.66234 Alpha virt. eigenvalues -- 3.68393 3.69551 3.71276 3.72685 3.73247 Alpha virt. eigenvalues -- 3.74795 3.78333 3.80080 3.85383 3.86873 Alpha virt. eigenvalues -- 3.88587 3.90186 3.90415 3.91910 3.92603 Alpha virt. eigenvalues -- 3.95627 3.96982 3.98535 3.98696 4.01122 Alpha virt. eigenvalues -- 4.01674 4.03739 4.07091 4.09215 4.09296 Alpha virt. eigenvalues -- 4.09773 4.11940 4.12160 4.13282 4.13569 Alpha virt. eigenvalues -- 4.16477 4.17629 4.19012 4.21120 4.21517 Alpha virt. eigenvalues -- 4.23765 4.25353 4.28413 4.28810 4.34555 Alpha virt. eigenvalues -- 4.35357 4.36993 4.37215 4.42794 4.45400 Alpha virt. eigenvalues -- 4.47662 4.51631 4.54147 4.60599 4.61573 Alpha virt. eigenvalues -- 4.63823 4.65680 4.66021 4.67758 4.68346 Alpha virt. eigenvalues -- 4.71566 4.75710 4.77570 4.82146 4.82843 Alpha virt. eigenvalues -- 4.90211 4.91972 4.96039 4.97320 5.00853 Alpha virt. eigenvalues -- 5.04980 5.06208 5.09223 5.09843 5.12641 Alpha virt. eigenvalues -- 5.15902 5.19212 5.22472 5.23552 5.26802 Alpha virt. eigenvalues -- 5.28290 5.30504 5.31219 5.34667 5.35061 Alpha virt. eigenvalues -- 5.38187 5.40174 5.40494 5.46085 5.48921 Alpha virt. eigenvalues -- 5.51336 5.51836 5.56707 5.58698 5.60108 Alpha virt. eigenvalues -- 5.63663 5.67541 5.68864 5.69363 5.73122 Alpha virt. eigenvalues -- 5.86355 5.93823 6.12301 6.20401 6.27111 Alpha virt. eigenvalues -- 6.40647 6.45684 6.54399 6.67212 6.74042 Alpha virt. eigenvalues -- 6.81216 6.83050 6.84487 6.86819 6.93753 Alpha virt. eigenvalues -- 7.12483 7.22170 7.26633 7.53391 7.66642 Alpha virt. eigenvalues -- 23.18833 23.61229 23.71807 23.79521 23.90304 Alpha virt. eigenvalues -- 44.37684 44.59206 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.698633 -0.008582 -0.070439 -0.003707 -0.002910 -0.026602 2 C -0.008582 5.622268 0.008586 -0.153504 -0.047760 0.025229 3 C -0.070439 0.008586 5.710867 0.498387 0.466838 0.039726 4 H -0.003707 -0.153504 0.498387 0.581361 -0.053879 0.002174 5 H -0.002910 -0.047760 0.466838 -0.053879 0.523368 -0.006288 6 C -0.026602 0.025229 0.039726 0.002174 -0.006288 4.890582 7 O -0.000641 -0.021625 0.029758 0.023664 0.000075 0.151781 8 H 0.055032 0.018733 -0.064671 -0.015242 0.004271 -0.027552 9 C -0.001167 0.003438 -0.000240 -0.002206 -0.000403 0.042519 10 H 0.000036 0.000418 0.000023 -0.000248 -0.000019 -0.085263 11 H 0.000130 0.000002 -0.000642 -0.000320 0.000046 -0.019490 12 H -0.000026 -0.000311 0.000473 0.000066 0.000009 -0.018478 13 C -0.033749 -0.046355 -0.074142 0.001073 -0.006121 0.002522 14 H 0.004406 -0.053763 0.013999 0.000794 -0.001511 0.002380 15 H 0.008296 -0.021101 -0.039124 0.001869 -0.012722 -0.000128 16 H -0.009355 -0.050378 -0.009611 -0.000402 -0.000059 -0.000307 17 H 0.024660 0.013626 -0.058135 -0.015360 0.002710 0.310766 7 8 9 10 11 12 1 O -0.000641 0.055032 -0.001167 0.000036 0.000130 -0.000026 2 C -0.021625 0.018733 0.003438 0.000418 0.000002 -0.000311 3 C 0.029758 -0.064671 -0.000240 0.000023 -0.000642 0.000473 4 H 0.023664 -0.015242 -0.002206 -0.000248 -0.000320 0.000066 5 H 0.000075 0.004271 -0.000403 -0.000019 0.000046 0.000009 6 C 0.151781 -0.027552 0.042519 -0.085263 -0.019490 -0.018478 7 O 8.708391 -0.124449 -0.082030 0.020760 -0.004311 -0.010304 8 H -0.124449 0.688575 0.004884 -0.001300 0.000651 0.000650 9 C -0.082030 0.004884 5.859322 0.427418 0.401024 0.398235 10 H 0.020760 -0.001300 0.427418 0.391527 -0.000690 0.009284 11 H -0.004311 0.000651 0.401024 -0.000690 0.366899 0.013602 12 H -0.010304 0.000650 0.398235 0.009284 0.013602 0.347843 13 C -0.003690 -0.024865 0.000189 0.000006 0.000001 -0.000009 14 H 0.000451 -0.004634 0.000024 0.000001 -0.000005 0.000001 15 H 0.000023 -0.005291 -0.000012 -0.000000 0.000000 -0.000000 16 H -0.000087 0.006863 0.000002 0.000000 0.000000 0.000000 17 H -0.047923 0.026921 -0.079575 0.003012 -0.006431 -0.012277 13 14 15 16 17 1 O -0.033749 0.004406 0.008296 -0.009355 0.024660 2 C -0.046355 -0.053763 -0.021101 -0.050378 0.013626 3 C -0.074142 0.013999 -0.039124 -0.009611 -0.058135 4 H 0.001073 0.000794 0.001869 -0.000402 -0.015360 5 H -0.006121 -0.001511 -0.012722 -0.000059 0.002710 6 C 0.002522 0.002380 -0.000128 -0.000307 0.310766 7 O -0.003690 0.000451 0.000023 -0.000087 -0.047923 8 H -0.024865 -0.004634 -0.005291 0.006863 0.026921 9 C 0.000189 0.000024 -0.000012 0.000002 -0.079575 10 H 0.000006 0.000001 -0.000000 0.000000 0.003012 11 H 0.000001 -0.000005 0.000000 0.000000 -0.006431 12 H -0.000009 0.000001 -0.000000 0.000000 -0.012277 13 C 6.025806 0.414354 0.412279 0.420800 -0.001106 14 H 0.414354 0.361886 0.010786 0.012760 -0.002339 15 H 0.412279 0.010786 0.363096 0.014452 -0.000130 16 H 0.420800 0.012760 0.014452 0.351936 0.000461 17 H -0.001106 -0.002339 -0.000130 0.000461 0.742818 Mulliken charges: 1 1 O -0.634015 2 C 0.711077 3 C -0.451651 4 H 0.135479 5 H 0.134355 6 C 0.716429 7 O -0.639842 8 H 0.461425 9 C -0.971423 10 H 0.235035 11 H 0.249535 12 H 0.271242 13 C -1.086992 14 H 0.240413 15 H 0.267706 16 H 0.262925 17 H 0.098301 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.172590 2 C 0.711077 3 C -0.181817 6 C 0.814730 7 O -0.639842 9 C -0.215611 13 C -0.315947 APT charges: 1 1 O -0.665538 2 C 0.789823 3 C -0.900723 4 H 0.244155 5 H 0.507431 6 C 0.681935 7 O -0.577518 8 H 0.621965 9 C -2.028811 10 H 0.668912 11 H 0.404131 12 H 0.601220 13 C -2.156441 14 H 0.324274 15 H 0.612414 16 H 0.659485 17 H 0.213287 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.043574 2 C 0.789823 3 C -0.149137 6 C 0.895222 7 O -0.577518 9 C -0.354548 13 C -0.560268 Electronic spatial extent (au): = 1299.1732 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0580 Y= -2.7812 Z= 1.4468 Tot= 4.3795 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1167 YY= -48.3675 ZZ= -44.8089 XY= -0.1090 XZ= -2.2056 YZ= 0.8369 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.9810 YY= -6.2698 ZZ= -2.7112 XY= -0.1090 XZ= -2.2056 YZ= 0.8369 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.8570 YYY= -37.1891 ZZZ= 14.2629 XYY= -0.5091 XXY= -18.8878 XXZ= 13.1130 XZZ= -7.3763 YZZ= -12.1628 YYZ= 2.0290 XYZ= -3.0275 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1219.8740 YYYY= -221.4853 ZZZZ= -161.1427 XXXY= 58.9745 XXXZ= 5.2640 YYYX= 63.6554 YYYZ= -7.9336 ZZZX= 17.1438 ZZZY= -11.2234 XXYY= -264.8853 XXZZ= -252.8455 YYZZ= -62.9412 XXYZ= 1.6029 YYXZ= -3.1919 ZZXY= 18.5749 N-N= 2.914060250821D+02 E-N=-1.393342729886D+03 KE= 3.453050602696D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.421 4.898 86.059 4.382 3.542 83.949 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000592 -0.000002524 0.000002723 2 6 0.000021011 -0.000006803 0.000008778 3 6 -0.000009341 0.000000177 -0.000005161 4 1 0.000035965 -0.000017819 0.000026417 5 1 -0.000002798 0.000005010 -0.000002465 6 6 0.000006850 0.000026334 -0.000032077 7 8 -0.000029491 -0.000075692 0.000063995 8 1 0.000016882 -0.000012273 0.000012033 9 6 0.000006318 -0.000016274 -0.000049297 10 1 0.000038881 -0.000020387 0.000041261 11 1 -0.000003699 0.000074945 0.000006954 12 1 -0.000009520 -0.000001080 0.000002797 13 6 -0.000014463 0.000033920 -0.000017728 14 1 0.000010258 0.000007997 -0.000013835 15 1 0.000003679 0.000005396 -0.000010975 16 1 -0.000022144 -0.000016650 -0.000001013 17 1 -0.000047797 0.000015722 -0.000032406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075692 RMS 0.000026113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt203 Step number 1 out of a maximum of 40 Point Number: 110 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09966 NET REACTION COORDINATE UP TO THIS POINT = 10.98940 # OF POINTS ALONG THE PATH = 203 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.176696 1.192458 0.266983 2 6 0 1.706897 0.037517 -0.211625 3 6 0 1.146838 -0.696546 -1.173020 4 1 0 0.224516 -0.395812 -1.651186 5 1 0 1.623775 -1.606985 -1.501133 6 6 0 -1.921184 0.424744 0.208022 7 8 0 -1.499871 1.347518 -0.452380 8 1 0 0.305658 1.361224 -0.137966 9 6 0 -3.360753 0.069032 0.326067 10 1 0 -3.981282 0.743192 -0.257126 11 1 0 -3.496669 -0.962035 -0.006006 12 1 0 -3.645866 0.099122 1.379362 13 6 0 2.989775 -0.296547 0.475343 14 1 0 2.821931 -0.402766 1.547962 15 1 0 3.413324 -1.218095 0.085865 16 1 0 3.706375 0.514111 0.336328 17 1 0 -1.210157 -0.210134 0.764510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.357965 0.000000 3 C 2.375466 1.332964 0.000000 4 H 2.666199 2.111294 1.081555 0.000000 5 H 3.341107 2.091441 1.078900 1.856712 0.000000 6 C 3.192134 3.672740 3.546453 2.955333 4.428980 7 O 2.775884 3.472380 3.420904 2.729440 4.425622 8 H 0.975281 1.929014 2.452211 2.320257 3.522204 9 C 4.674828 5.096193 4.811626 4.120651 5.567154 10 H 5.203966 5.731965 5.404565 4.574874 6.203833 11 H 5.153319 5.302686 4.795264 4.107851 5.373109 12 H 5.068518 5.584541 5.487964 4.940551 6.243169 13 C 2.355378 1.493084 2.504699 3.489790 2.736725 14 H 2.625347 2.129154 3.208735 4.120820 3.490373 15 H 3.293338 2.139382 2.644572 3.723169 2.423279 16 H 2.619969 2.127277 3.208590 4.111145 3.494644 17 H 2.812804 3.085996 3.089667 2.815733 3.887866 6 7 8 9 10 6 C 0.000000 7 O 1.210433 0.000000 8 H 2.440395 1.832751 0.000000 9 C 1.487557 2.388177 3.915055 0.000000 10 H 2.135832 2.561393 4.332899 1.086123 0.000000 11 H 2.109767 3.085529 4.457873 1.091716 1.790450 12 H 2.110117 3.085299 4.416982 1.091616 1.790370 13 C 4.970839 4.870373 3.213851 6.362793 7.086128 14 H 4.997734 5.073739 3.505088 6.319905 7.131288 15 H 5.583083 5.568802 4.044821 6.899457 7.657969 16 H 5.629730 5.331193 3.536584 7.081137 7.713931 17 H 1.103769 1.997757 2.362482 2.212516 3.103499 11 12 13 14 15 11 H 0.000000 12 H 1.751445 0.000000 13 C 6.538235 6.708616 0.000000 14 H 6.530873 6.489431 1.090855 0.000000 15 H 6.915346 7.296599 1.086434 1.775454 0.000000 16 H 7.360709 7.437444 1.090874 1.758113 1.774584 17 H 2.527288 2.531079 4.210762 4.112011 4.780494 16 17 16 H 0.000000 17 H 4.988001 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7145596 0.9844783 0.9406661 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 291.2654597887 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.176696 1.192458 0.266983 2 C 2 1.9255 1.100 1.706897 0.037517 -0.211625 3 C 3 1.9255 1.100 1.146838 -0.696546 -1.173020 4 H 4 1.4430 1.100 0.224516 -0.395812 -1.651186 5 H 5 1.4430 1.100 1.623775 -1.606985 -1.501133 6 C 6 1.9255 1.100 -1.921184 0.424744 0.208022 7 O 7 1.7500 1.100 -1.499871 1.347518 -0.452380 8 H 8 1.4430 1.100 0.305658 1.361224 -0.137966 9 C 9 1.9255 1.100 -3.360753 0.069032 0.326067 10 H 10 1.4430 1.100 -3.981282 0.743192 -0.257126 11 H 11 1.4430 1.100 -3.496669 -0.962035 -0.006006 12 H 12 1.4430 1.100 -3.645866 0.099122 1.379362 13 C 13 1.9255 1.100 2.989775 -0.296547 0.475343 14 H 14 1.4430 1.100 2.821931 -0.402766 1.547962 15 H 15 1.4430 1.100 3.413324 -1.218095 0.085865 16 H 16 1.4430 1.100 3.706375 0.514111 0.336328 17 H 17 1.4430 1.100 -1.210157 -0.210134 0.764510 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.69D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000531 -0.001943 0.002241 Rot= 0.999999 -0.001242 -0.000162 0.000126 Ang= -0.14 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6186288. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1395. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1322 124. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1395. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1433 886. Error on total polarization charges = 0.01210 SCF Done: E(RM062X) = -346.967945653 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.95621619D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.65232 -19.64016 -10.64966 -10.59921 -10.54744 Alpha occ. eigenvalues -- -10.53063 -10.51198 -1.20073 -1.17220 -0.87466 Alpha occ. eigenvalues -- -0.86020 -0.78504 -0.68122 -0.67110 -0.58578 Alpha occ. eigenvalues -- -0.56068 -0.53836 -0.53383 -0.52531 -0.50847 Alpha occ. eigenvalues -- -0.47344 -0.45981 -0.45050 -0.43710 -0.43392 Alpha occ. eigenvalues -- -0.42294 -0.35637 -0.28698 Alpha virt. eigenvalues -- -0.00135 0.01319 0.02912 0.03872 0.03991 Alpha virt. eigenvalues -- 0.05134 0.05936 0.07173 0.07438 0.07769 Alpha virt. eigenvalues -- 0.08944 0.09558 0.10261 0.10763 0.11337 Alpha virt. eigenvalues -- 0.12522 0.13928 0.14358 0.14883 0.15558 Alpha virt. eigenvalues -- 0.16455 0.17265 0.17664 0.18217 0.18619 Alpha virt. eigenvalues -- 0.19680 0.20835 0.22151 0.22547 0.22846 Alpha virt. eigenvalues -- 0.23612 0.24391 0.25041 0.25640 0.25761 Alpha virt. eigenvalues -- 0.26020 0.26536 0.26847 0.27468 0.27671 Alpha virt. eigenvalues -- 0.28247 0.28966 0.29208 0.29703 0.29963 Alpha virt. eigenvalues -- 0.30829 0.31479 0.31895 0.32150 0.32412 Alpha virt. eigenvalues -- 0.33180 0.33758 0.33887 0.34224 0.34961 Alpha virt. eigenvalues -- 0.35523 0.36894 0.37045 0.37874 0.38345 Alpha virt. eigenvalues -- 0.38855 0.39707 0.39885 0.40933 0.41354 Alpha virt. eigenvalues -- 0.41751 0.42426 0.42873 0.43296 0.43809 Alpha virt. eigenvalues -- 0.44857 0.45399 0.45756 0.46125 0.48187 Alpha virt. eigenvalues -- 0.48531 0.48910 0.49655 0.50703 0.51425 Alpha virt. eigenvalues -- 0.51848 0.52034 0.53471 0.54188 0.54614 Alpha virt. eigenvalues -- 0.56062 0.56208 0.56888 0.57661 0.58816 Alpha virt. eigenvalues -- 0.59933 0.61126 0.62524 0.63076 0.64167 Alpha virt. eigenvalues -- 0.64816 0.65363 0.66082 0.67167 0.68061 Alpha virt. eigenvalues -- 0.69233 0.70144 0.70594 0.71433 0.72058 Alpha virt. eigenvalues -- 0.73256 0.73424 0.74005 0.74515 0.75263 Alpha virt. eigenvalues -- 0.75434 0.76087 0.76763 0.77945 0.78784 Alpha virt. eigenvalues -- 0.79069 0.79495 0.80599 0.83204 0.83519 Alpha virt. eigenvalues -- 0.84554 0.85340 0.86701 0.89466 0.90693 Alpha virt. eigenvalues -- 0.91934 0.94031 0.95929 0.96558 0.99008 Alpha virt. eigenvalues -- 0.99534 0.99622 1.00181 1.01159 1.03010 Alpha virt. eigenvalues -- 1.04759 1.06751 1.07209 1.08017 1.09325 Alpha virt. eigenvalues -- 1.10177 1.12078 1.12800 1.14406 1.14764 Alpha virt. eigenvalues -- 1.18019 1.18820 1.21142 1.22040 1.23100 Alpha virt. eigenvalues -- 1.24662 1.25479 1.26015 1.27134 1.27393 Alpha virt. eigenvalues -- 1.28417 1.29676 1.31042 1.32510 1.33203 Alpha virt. eigenvalues -- 1.34108 1.36915 1.37775 1.39294 1.40715 Alpha virt. eigenvalues -- 1.41365 1.42980 1.46176 1.49429 1.51393 Alpha virt. eigenvalues -- 1.53621 1.55008 1.56075 1.58836 1.59847 Alpha virt. eigenvalues -- 1.61317 1.62406 1.63655 1.64330 1.64843 Alpha virt. eigenvalues -- 1.65269 1.65671 1.68264 1.68726 1.70951 Alpha virt. eigenvalues -- 1.72652 1.76479 1.81523 1.82837 1.83702 Alpha virt. eigenvalues -- 1.85537 1.87767 1.89174 1.90433 1.92005 Alpha virt. eigenvalues -- 1.93728 2.00782 2.02429 2.06554 2.08452 Alpha virt. eigenvalues -- 2.09570 2.10750 2.13660 2.17410 2.19199 Alpha virt. eigenvalues -- 2.20202 2.22139 2.26644 2.30370 2.30885 Alpha virt. eigenvalues -- 2.36536 2.41551 2.44938 2.48404 2.53019 Alpha virt. eigenvalues -- 2.54303 2.58281 2.63377 2.68401 2.69579 Alpha virt. eigenvalues -- 2.70919 2.74024 2.74880 2.78753 2.80049 Alpha virt. eigenvalues -- 2.81794 2.82856 2.83217 2.85186 2.87055 Alpha virt. eigenvalues -- 2.87841 2.88904 2.90612 2.91820 2.93161 Alpha virt. eigenvalues -- 2.94051 2.94871 2.95930 2.98464 3.00500 Alpha virt. eigenvalues -- 3.02097 3.03412 3.04196 3.05244 3.05672 Alpha virt. eigenvalues -- 3.06091 3.07725 3.08282 3.10444 3.11583 Alpha virt. eigenvalues -- 3.13899 3.14760 3.16499 3.20355 3.22354 Alpha virt. eigenvalues -- 3.22943 3.24455 3.25792 3.27377 3.28416 Alpha virt. eigenvalues -- 3.30703 3.31579 3.32474 3.32803 3.36007 Alpha virt. eigenvalues -- 3.37145 3.37558 3.40064 3.42114 3.44534 Alpha virt. eigenvalues -- 3.46204 3.47758 3.48341 3.49732 3.51068 Alpha virt. eigenvalues -- 3.51536 3.52807 3.53580 3.53622 3.55016 Alpha virt. eigenvalues -- 3.55734 3.59620 3.61872 3.64260 3.66195 Alpha virt. eigenvalues -- 3.68417 3.69515 3.71286 3.72678 3.73276 Alpha virt. eigenvalues -- 3.74809 3.78333 3.80243 3.85341 3.86870 Alpha virt. eigenvalues -- 3.88558 3.90217 3.90456 3.91906 3.92558 Alpha virt. eigenvalues -- 3.95603 3.96984 3.98506 3.98686 4.01074 Alpha virt. eigenvalues -- 4.01688 4.03727 4.07068 4.09216 4.09255 Alpha virt. eigenvalues -- 4.09749 4.11913 4.12089 4.13285 4.13528 Alpha virt. eigenvalues -- 4.16414 4.17610 4.18973 4.21118 4.21512 Alpha virt. eigenvalues -- 4.23750 4.25378 4.28402 4.28824 4.34492 Alpha virt. eigenvalues -- 4.35347 4.36959 4.37189 4.42757 4.45310 Alpha virt. eigenvalues -- 4.47659 4.51597 4.54161 4.60587 4.61602 Alpha virt. eigenvalues -- 4.63800 4.65644 4.65963 4.67768 4.68371 Alpha virt. eigenvalues -- 4.71565 4.75721 4.77512 4.82158 4.82827 Alpha virt. eigenvalues -- 4.90238 4.91920 4.96015 4.97319 5.00842 Alpha virt. eigenvalues -- 5.04940 5.06212 5.09218 5.09842 5.12625 Alpha virt. eigenvalues -- 5.15890 5.19208 5.22451 5.23551 5.26785 Alpha virt. eigenvalues -- 5.28274 5.30474 5.31199 5.34666 5.35122 Alpha virt. eigenvalues -- 5.38182 5.40144 5.40473 5.46044 5.48872 Alpha virt. eigenvalues -- 5.51339 5.51788 5.56687 5.58709 5.60080 Alpha virt. eigenvalues -- 5.63653 5.67524 5.68866 5.69377 5.73131 Alpha virt. eigenvalues -- 5.86364 5.93853 6.12275 6.20409 6.27143 Alpha virt. eigenvalues -- 6.40678 6.45700 6.54452 6.67169 6.74060 Alpha virt. eigenvalues -- 6.81109 6.82951 6.84488 6.86781 6.93727 Alpha virt. eigenvalues -- 7.12503 7.22149 7.26685 7.53491 7.66718 Alpha virt. eigenvalues -- 23.18829 23.61202 23.71830 23.79500 23.90322 Alpha virt. eigenvalues -- 44.37627 44.59292 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.697548 -0.004787 -0.071822 -0.004038 -0.002834 -0.026126 2 C -0.004787 5.611723 0.016180 -0.152354 -0.047983 0.023834 3 C -0.071822 0.016180 5.703892 0.496826 0.467388 0.040460 4 H -0.004038 -0.152354 0.496826 0.582854 -0.053888 0.001555 5 H -0.002834 -0.047983 0.467388 -0.053888 0.523092 -0.006157 6 C -0.026126 0.023834 0.040460 0.001555 -0.006157 4.886653 7 O -0.000699 -0.021024 0.028457 0.024257 0.000067 0.153492 8 H 0.054634 0.017743 -0.063557 -0.014971 0.004195 -0.026361 9 C -0.001083 0.003216 -0.000004 -0.002304 -0.000379 0.043257 10 H 0.000026 0.000409 0.000040 -0.000270 -0.000018 -0.085604 11 H 0.000133 0.000007 -0.000648 -0.000301 0.000044 -0.019695 12 H -0.000038 -0.000302 0.000461 0.000070 0.000008 -0.018229 13 C -0.033865 -0.047003 -0.074234 0.000995 -0.005834 0.002317 14 H 0.004204 -0.053512 0.013697 0.000742 -0.001476 0.002275 15 H 0.008391 -0.021274 -0.038794 0.001896 -0.012779 -0.000102 16 H -0.009232 -0.050675 -0.009390 -0.000389 -0.000086 -0.000281 17 H 0.023818 0.014027 -0.057289 -0.015187 0.002618 0.312600 7 8 9 10 11 12 1 O -0.000699 0.054634 -0.001083 0.000026 0.000133 -0.000038 2 C -0.021024 0.017743 0.003216 0.000409 0.000007 -0.000302 3 C 0.028457 -0.063557 -0.000004 0.000040 -0.000648 0.000461 4 H 0.024257 -0.014971 -0.002304 -0.000270 -0.000301 0.000070 5 H 0.000067 0.004195 -0.000379 -0.000018 0.000044 0.000008 6 C 0.153492 -0.026361 0.043257 -0.085604 -0.019695 -0.018229 7 O 8.708618 -0.125734 -0.083011 0.021053 -0.004320 -0.010163 8 H -0.125734 0.688146 0.004962 -0.001334 0.000647 0.000648 9 C -0.083011 0.004962 5.857800 0.427080 0.401488 0.398079 10 H 0.021053 -0.001334 0.427080 0.392268 -0.000759 0.009256 11 H -0.004320 0.000647 0.401488 -0.000759 0.366682 0.013593 12 H -0.010163 0.000648 0.398079 0.009256 0.013593 0.347827 13 C -0.003685 -0.024782 0.000186 0.000006 0.000001 -0.000009 14 H 0.000437 -0.004443 0.000022 0.000001 -0.000005 0.000001 15 H 0.000033 -0.005375 -0.000012 -0.000000 0.000000 -0.000000 16 H -0.000088 0.006815 0.000002 0.000000 0.000000 0.000000 17 H -0.047951 0.025880 -0.078368 0.003181 -0.006591 -0.012294 13 14 15 16 17 1 O -0.033865 0.004204 0.008391 -0.009232 0.023818 2 C -0.047003 -0.053512 -0.021274 -0.050675 0.014027 3 C -0.074234 0.013697 -0.038794 -0.009390 -0.057289 4 H 0.000995 0.000742 0.001896 -0.000389 -0.015187 5 H -0.005834 -0.001476 -0.012779 -0.000086 0.002618 6 C 0.002317 0.002275 -0.000102 -0.000281 0.312600 7 O -0.003685 0.000437 0.000033 -0.000088 -0.047951 8 H -0.024782 -0.004443 -0.005375 0.006815 0.025880 9 C 0.000186 0.000022 -0.000012 0.000002 -0.078368 10 H 0.000006 0.000001 -0.000000 0.000000 0.003181 11 H 0.000001 -0.000005 0.000000 0.000000 -0.006591 12 H -0.000009 0.000001 -0.000000 0.000000 -0.012294 13 C 6.026843 0.414210 0.412413 0.420693 -0.001050 14 H 0.414210 0.361690 0.010857 0.012912 -0.002218 15 H 0.412413 0.010857 0.363001 0.014302 -0.000147 16 H 0.420693 0.012912 0.014302 0.351929 0.000437 17 H -0.001050 -0.002218 -0.000147 0.000437 0.740813 Mulliken charges: 1 1 O -0.634228 2 C 0.711776 3 C -0.451662 4 H 0.134510 5 H 0.134023 6 C 0.716111 7 O -0.639739 8 H 0.462888 9 C -0.970930 10 H 0.234666 11 H 0.249724 12 H 0.271091 13 C -1.087199 14 H 0.240609 15 H 0.267590 16 H 0.263050 17 H 0.097721 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.171340 2 C 0.711776 3 C -0.183129 6 C 0.813832 7 O -0.639739 9 C -0.215450 13 C -0.315951 Electronic spatial extent (au): = 1302.6457 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0809 Y= -2.7826 Z= 1.4243 Tot= 4.3890 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9956 YY= -48.3799 ZZ= -44.8108 XY= -0.0978 XZ= -2.2009 YZ= 0.8209 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.0665 YY= -6.3178 ZZ= -2.7487 XY= -0.0978 XZ= -2.2009 YZ= 0.8209 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.1406 YYY= -37.0280 ZZZ= 14.0439 XYY= -0.5381 XXY= -18.8185 XXZ= 12.9440 XZZ= -7.4301 YZZ= -12.1496 YYZ= 1.9187 XYZ= -2.9851 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1224.6474 YYYY= -221.0465 ZZZZ= -160.3289 XXXY= 59.2216 XXXZ= 5.5655 YYYX= 64.0476 YYYZ= -8.4287 ZZZX= 17.5738 ZZZY= -11.7365 XXYY= -265.6435 XXZZ= -253.6328 YYZZ= -62.6493 XXYZ= 1.3836 YYXZ= -2.9554 ZZXY= 18.6620 N-N= 2.912654597887D+02 E-N=-1.393063070134D+03 KE= 3.453051394992D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.497 4.940 86.101 4.358 3.603 83.821 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000005322 -0.000010873 -0.000000610 2 6 0.000005791 0.000001052 0.000006331 3 6 -0.000002681 -0.000004080 -0.000003759 4 1 0.000012506 -0.000008784 0.000011447 5 1 -0.000003457 0.000008230 0.000000379 6 6 0.000026011 0.000026113 -0.000026112 7 8 -0.000019121 -0.000066652 0.000057472 8 1 0.000007008 -0.000006907 0.000006704 9 6 -0.000033403 -0.000015644 -0.000026495 10 1 0.000046037 -0.000037740 0.000050140 11 1 -0.000000445 0.000080000 0.000017278 12 1 -0.000002782 -0.000005415 -0.000035226 13 6 -0.000003110 0.000009508 -0.000002200 14 1 0.000009756 0.000003430 -0.000013663 15 1 0.000000697 0.000007554 -0.000004406 16 1 -0.000006243 -0.000004748 -0.000001461 17 1 -0.000041887 0.000024957 -0.000035820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080000 RMS 0.000024771 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt204 Step number 1 out of a maximum of 40 Point Number: 111 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09959 NET REACTION COORDINATE UP TO THIS POINT = 11.08899 # OF POINTS ALONG THE PATH = 204 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.178358 1.186730 0.274533 2 6 0 1.710515 0.035275 -0.210122 3 6 0 1.148468 -0.698117 -1.170885 4 1 0 0.222629 -0.399484 -1.643615 5 1 0 1.627241 -1.605741 -1.504107 6 6 0 -1.926195 0.421072 0.209649 7 8 0 -1.498706 1.347845 -0.441204 8 1 0 0.305514 1.354653 -0.126999 9 6 0 -3.368384 0.075400 0.325909 10 1 0 -3.984521 0.761916 -0.247607 11 1 0 -3.513189 -0.950311 -0.019074 12 1 0 -3.651372 0.094339 1.380060 13 6 0 2.998234 -0.295799 0.469276 14 1 0 2.836491 -0.405156 1.542532 15 1 0 3.423110 -1.214846 0.075350 16 1 0 3.711118 0.517828 0.328368 17 1 0 -1.219312 -0.225604 0.757938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.357914 0.000000 3 C 2.375453 1.332976 0.000000 4 H 2.666231 2.111332 1.081588 0.000000 5 H 3.341100 2.091474 1.078908 1.856731 0.000000 6 C 3.198233 3.681128 3.551339 2.953869 4.435294 7 O 2.775772 3.474959 3.424314 2.731657 4.430009 8 H 0.975337 1.929169 2.452372 2.320343 3.522402 9 C 4.680872 5.107265 4.820858 4.123095 5.579557 10 H 5.206574 5.741327 5.415876 4.582336 6.219040 11 H 5.163697 5.319301 4.808463 4.110825 5.390634 12 H 5.073638 5.593032 5.493066 4.939065 6.250796 13 C 2.355369 1.493121 2.504720 3.489848 2.736752 14 H 2.625134 2.129225 3.209032 4.121146 3.490803 15 H 3.293350 2.139457 2.644637 3.723269 2.423350 16 H 2.620153 2.127262 3.208342 4.110929 3.494289 17 H 2.824392 3.096624 3.090309 2.806579 3.889021 6 7 8 9 10 6 C 0.000000 7 O 1.210482 0.000000 8 H 2.442423 1.831388 0.000000 9 C 1.487587 2.388153 3.916522 0.000000 10 H 2.135875 2.561263 4.332468 1.086208 0.000000 11 H 2.109871 3.085103 4.461726 1.091817 1.790559 12 H 2.110179 3.085815 4.417756 1.091639 1.790516 13 C 4.983102 4.873705 3.214074 6.379041 7.098700 14 H 5.014221 5.079583 3.505725 6.341261 7.147927 15 H 5.595473 5.573014 4.045080 6.917507 7.673648 16 H 5.639393 5.331364 3.536350 7.093314 7.721022 17 H 1.103854 1.997936 2.367577 2.212637 3.103658 11 12 13 14 15 11 H 0.000000 12 H 1.751560 0.000000 13 C 6.562430 6.723020 0.000000 14 H 6.561573 6.509091 1.090871 0.000000 15 H 6.941983 7.311944 1.086437 1.775484 0.000000 16 H 7.380160 7.449273 1.090894 1.758143 1.774579 17 H 2.528007 2.530675 4.227995 4.134896 4.795477 16 17 16 H 0.000000 17 H 5.004634 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7466289 0.9812761 0.9369842 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 291.1280300294 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.178358 1.186730 0.274533 2 C 2 1.9255 1.100 1.710515 0.035275 -0.210122 3 C 3 1.9255 1.100 1.148468 -0.698117 -1.170885 4 H 4 1.4430 1.100 0.222629 -0.399484 -1.643615 5 H 5 1.4430 1.100 1.627241 -1.605741 -1.504107 6 C 6 1.9255 1.100 -1.926195 0.421072 0.209649 7 O 7 1.7500 1.100 -1.498706 1.347845 -0.441204 8 H 8 1.4430 1.100 0.305514 1.354653 -0.126999 9 C 9 1.9255 1.100 -3.368384 0.075400 0.325909 10 H 10 1.4430 1.100 -3.984521 0.761916 -0.247607 11 H 11 1.4430 1.100 -3.513189 -0.950311 -0.019074 12 H 12 1.4430 1.100 -3.651372 0.094339 1.380060 13 C 13 1.9255 1.100 2.998234 -0.295799 0.469276 14 H 14 1.4430 1.100 2.836491 -0.405156 1.542532 15 H 15 1.4430 1.100 3.423110 -1.214846 0.075350 16 H 16 1.4430 1.100 3.711118 0.517828 0.328368 17 H 17 1.4430 1.100 -1.219312 -0.225604 0.757938 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.69D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000519 -0.001730 0.002273 Rot= 0.999998 -0.001911 -0.000195 0.000354 Ang= -0.22 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6160467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1393. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1431 1240. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1431. Iteration 1 A^-1*A deviation from orthogonality is 3.75D-15 for 1428 918. Error on total polarization charges = 0.01212 SCF Done: E(RM062X) = -346.967948185 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.95720533D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.65240 -19.64007 -10.64976 -10.59918 -10.54749 Alpha occ. eigenvalues -- -10.53061 -10.51196 -1.20077 -1.17213 -0.87461 Alpha occ. eigenvalues -- -0.86022 -0.78500 -0.68126 -0.67108 -0.58581 Alpha occ. eigenvalues -- -0.56066 -0.53831 -0.53385 -0.52536 -0.50843 Alpha occ. eigenvalues -- -0.47346 -0.45979 -0.45052 -0.43701 -0.43393 Alpha occ. eigenvalues -- -0.42291 -0.35643 -0.28692 Alpha virt. eigenvalues -- -0.00143 0.01321 0.02912 0.03874 0.03992 Alpha virt. eigenvalues -- 0.05124 0.05947 0.07169 0.07446 0.07758 Alpha virt. eigenvalues -- 0.08941 0.09570 0.10266 0.10760 0.11304 Alpha virt. eigenvalues -- 0.12537 0.13925 0.14356 0.14858 0.15565 Alpha virt. eigenvalues -- 0.16461 0.17261 0.17688 0.18231 0.18592 Alpha virt. eigenvalues -- 0.19693 0.20841 0.22142 0.22555 0.22845 Alpha virt. eigenvalues -- 0.23621 0.24405 0.25023 0.25644 0.25747 Alpha virt. eigenvalues -- 0.26001 0.26534 0.26846 0.27474 0.27663 Alpha virt. eigenvalues -- 0.28261 0.28971 0.29202 0.29706 0.29971 Alpha virt. eigenvalues -- 0.30832 0.31473 0.31899 0.32146 0.32394 Alpha virt. eigenvalues -- 0.33168 0.33742 0.33855 0.34200 0.34992 Alpha virt. eigenvalues -- 0.35548 0.36865 0.37109 0.37862 0.38315 Alpha virt. eigenvalues -- 0.38836 0.39703 0.39878 0.40896 0.41341 Alpha virt. eigenvalues -- 0.41699 0.42435 0.42883 0.43299 0.43826 Alpha virt. eigenvalues -- 0.44871 0.45356 0.45755 0.46121 0.48199 Alpha virt. eigenvalues -- 0.48536 0.48916 0.49702 0.50714 0.51423 Alpha virt. eigenvalues -- 0.51859 0.51996 0.53444 0.54149 0.54630 Alpha virt. eigenvalues -- 0.55983 0.56220 0.56871 0.57674 0.58881 Alpha virt. eigenvalues -- 0.59896 0.61100 0.62540 0.63045 0.64145 Alpha virt. eigenvalues -- 0.64811 0.65338 0.66121 0.67199 0.68067 Alpha virt. eigenvalues -- 0.69220 0.70149 0.70585 0.71431 0.72065 Alpha virt. eigenvalues -- 0.73198 0.73455 0.74023 0.74503 0.75252 Alpha virt. eigenvalues -- 0.75436 0.76061 0.76719 0.77965 0.78767 Alpha virt. eigenvalues -- 0.78987 0.79490 0.80524 0.83169 0.83561 Alpha virt. eigenvalues -- 0.84547 0.85366 0.86766 0.89446 0.90780 Alpha virt. eigenvalues -- 0.91914 0.94009 0.95923 0.96553 0.99037 Alpha virt. eigenvalues -- 0.99466 0.99539 1.00132 1.01118 1.02959 Alpha virt. eigenvalues -- 1.04751 1.06753 1.07205 1.08040 1.09332 Alpha virt. eigenvalues -- 1.10168 1.12081 1.12807 1.14383 1.14786 Alpha virt. eigenvalues -- 1.17923 1.18804 1.21134 1.21995 1.23086 Alpha virt. eigenvalues -- 1.24597 1.25498 1.26035 1.27138 1.27400 Alpha virt. eigenvalues -- 1.28384 1.29652 1.31017 1.32474 1.33195 Alpha virt. eigenvalues -- 1.34053 1.36891 1.37732 1.39292 1.40744 Alpha virt. eigenvalues -- 1.41349 1.42952 1.46167 1.49446 1.51358 Alpha virt. eigenvalues -- 1.53587 1.55011 1.56045 1.58839 1.59883 Alpha virt. eigenvalues -- 1.61277 1.62384 1.63668 1.64320 1.64802 Alpha virt. eigenvalues -- 1.65254 1.65698 1.68276 1.68728 1.70935 Alpha virt. eigenvalues -- 1.72626 1.76473 1.81530 1.82696 1.83696 Alpha virt. eigenvalues -- 1.85522 1.87764 1.89232 1.90412 1.91928 Alpha virt. eigenvalues -- 1.93679 2.00820 2.02432 2.06528 2.08471 Alpha virt. eigenvalues -- 2.09581 2.10658 2.13659 2.17403 2.19133 Alpha virt. eigenvalues -- 2.20248 2.22099 2.26575 2.30362 2.30848 Alpha virt. eigenvalues -- 2.36609 2.41543 2.44961 2.48417 2.53049 Alpha virt. eigenvalues -- 2.54222 2.58305 2.63359 2.68433 2.69531 Alpha virt. eigenvalues -- 2.70916 2.74031 2.74818 2.78711 2.80059 Alpha virt. eigenvalues -- 2.81788 2.82831 2.83184 2.85197 2.87053 Alpha virt. eigenvalues -- 2.87846 2.88860 2.90586 2.91819 2.93201 Alpha virt. eigenvalues -- 2.94056 2.94907 2.95863 2.98445 3.00502 Alpha virt. eigenvalues -- 3.02077 3.03395 3.04123 3.05247 3.05715 Alpha virt. eigenvalues -- 3.06137 3.07634 3.08222 3.10411 3.11572 Alpha virt. eigenvalues -- 3.13900 3.14718 3.16510 3.20294 3.22356 Alpha virt. eigenvalues -- 3.22911 3.24478 3.25756 3.27369 3.28392 Alpha virt. eigenvalues -- 3.30689 3.31560 3.32437 3.32775 3.35847 Alpha virt. eigenvalues -- 3.37201 3.37519 3.40036 3.42110 3.44497 Alpha virt. eigenvalues -- 3.46254 3.47759 3.48350 3.49694 3.51043 Alpha virt. eigenvalues -- 3.51519 3.52776 3.53521 3.53616 3.55021 Alpha virt. eigenvalues -- 3.55730 3.59611 3.61862 3.64214 3.66146 Alpha virt. eigenvalues -- 3.68435 3.69473 3.71285 3.72668 3.73294 Alpha virt. eigenvalues -- 3.74815 3.78331 3.80395 3.85297 3.86868 Alpha virt. eigenvalues -- 3.88522 3.90241 3.90491 3.91901 3.92519 Alpha virt. eigenvalues -- 3.95578 3.96984 3.98468 3.98674 4.01032 Alpha virt. eigenvalues -- 4.01697 4.03711 4.07043 4.09204 4.09213 Alpha virt. eigenvalues -- 4.09726 4.11860 4.12037 4.13284 4.13487 Alpha virt. eigenvalues -- 4.16349 4.17586 4.18924 4.21107 4.21492 Alpha virt. eigenvalues -- 4.23737 4.25401 4.28388 4.28829 4.34421 Alpha virt. eigenvalues -- 4.35328 4.36920 4.37161 4.42716 4.45215 Alpha virt. eigenvalues -- 4.47653 4.51557 4.54173 4.60565 4.61624 Alpha virt. eigenvalues -- 4.63765 4.65601 4.65903 4.67762 4.68396 Alpha virt. eigenvalues -- 4.71556 4.75732 4.77445 4.82164 4.82803 Alpha virt. eigenvalues -- 4.90258 4.91864 4.95984 4.97310 5.00827 Alpha virt. eigenvalues -- 5.04879 5.06203 5.09206 5.09832 5.12605 Alpha virt. eigenvalues -- 5.15867 5.19194 5.22422 5.23545 5.26761 Alpha virt. eigenvalues -- 5.28245 5.30429 5.31167 5.34661 5.35173 Alpha virt. eigenvalues -- 5.38166 5.40099 5.40446 5.45993 5.48809 Alpha virt. eigenvalues -- 5.51327 5.51733 5.56662 5.58710 5.60048 Alpha virt. eigenvalues -- 5.63639 5.67495 5.68860 5.69375 5.73131 Alpha virt. eigenvalues -- 5.86357 5.93879 6.12230 6.20398 6.27170 Alpha virt. eigenvalues -- 6.40691 6.45705 6.54502 6.67124 6.74046 Alpha virt. eigenvalues -- 6.80999 6.82855 6.84483 6.86744 6.93704 Alpha virt. eigenvalues -- 7.12514 7.22124 7.26732 7.53579 7.66787 Alpha virt. eigenvalues -- 23.18818 23.61140 23.71835 23.79439 23.90315 Alpha virt. eigenvalues -- 44.37569 44.59376 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.696427 -0.001118 -0.073207 -0.004358 -0.002760 -0.025688 2 C -0.001118 5.601667 0.023357 -0.151312 -0.048199 0.022492 3 C -0.073207 0.023357 5.697302 0.495292 0.467935 0.041224 4 H -0.004358 -0.151312 0.495292 0.584457 -0.053914 0.000939 5 H -0.002760 -0.048199 0.467935 -0.053914 0.522830 -0.006034 6 C -0.025688 0.022492 0.041224 0.000939 -0.006034 4.883207 7 O -0.000757 -0.020439 0.027173 0.024851 0.000058 0.154979 8 H 0.054362 0.016747 -0.062452 -0.014722 0.004121 -0.025187 9 C -0.001006 0.003010 0.000224 -0.002404 -0.000358 0.043817 10 H 0.000016 0.000399 0.000058 -0.000292 -0.000018 -0.085879 11 H 0.000136 0.000012 -0.000652 -0.000283 0.000042 -0.019890 12 H -0.000049 -0.000294 0.000449 0.000074 0.000008 -0.017953 13 C -0.033978 -0.047451 -0.074342 0.000925 -0.005550 0.002112 14 H 0.004012 -0.053288 0.013415 0.000691 -0.001445 0.002177 15 H 0.008480 -0.021426 -0.038469 0.001919 -0.012829 -0.000079 16 H -0.009106 -0.050960 -0.009166 -0.000377 -0.000111 -0.000256 17 H 0.023041 0.014366 -0.056473 -0.015046 0.002535 0.314423 7 8 9 10 11 12 1 O -0.000757 0.054362 -0.001006 0.000016 0.000136 -0.000049 2 C -0.020439 0.016747 0.003010 0.000399 0.000012 -0.000294 3 C 0.027173 -0.062452 0.000224 0.000058 -0.000652 0.000449 4 H 0.024851 -0.014722 -0.002404 -0.000292 -0.000283 0.000074 5 H 0.000058 0.004121 -0.000358 -0.000018 0.000042 0.000008 6 C 0.154979 -0.025187 0.043817 -0.085879 -0.019890 -0.017953 7 O 8.708874 -0.126941 -0.083841 0.021278 -0.004312 -0.010037 8 H -0.126941 0.687598 0.005036 -0.001362 0.000641 0.000647 9 C -0.083841 0.005036 5.856378 0.426790 0.401936 0.397860 10 H 0.021278 -0.001362 0.426790 0.392872 -0.000787 0.009236 11 H -0.004312 0.000641 0.401936 -0.000787 0.366481 0.013584 12 H -0.010037 0.000647 0.397860 0.009236 0.013584 0.347827 13 C -0.003675 -0.024680 0.000181 0.000006 0.000001 -0.000009 14 H 0.000423 -0.004259 0.000020 0.000001 -0.000005 0.000001 15 H 0.000042 -0.005456 -0.000011 -0.000000 0.000000 -0.000000 16 H -0.000088 0.006762 0.000003 0.000000 0.000000 -0.000000 17 H -0.047915 0.024852 -0.077204 0.003319 -0.006735 -0.012305 13 14 15 16 17 1 O -0.033978 0.004012 0.008480 -0.009106 0.023041 2 C -0.047451 -0.053288 -0.021426 -0.050960 0.014366 3 C -0.074342 0.013415 -0.038469 -0.009166 -0.056473 4 H 0.000925 0.000691 0.001919 -0.000377 -0.015046 5 H -0.005550 -0.001445 -0.012829 -0.000111 0.002535 6 C 0.002112 0.002177 -0.000079 -0.000256 0.314423 7 O -0.003675 0.000423 0.000042 -0.000088 -0.047915 8 H -0.024680 -0.004259 -0.005456 0.006762 0.024852 9 C 0.000181 0.000020 -0.000011 0.000003 -0.077204 10 H 0.000006 0.000001 -0.000000 0.000000 0.003319 11 H 0.000001 -0.000005 0.000000 0.000000 -0.006735 12 H -0.000009 0.000001 -0.000000 -0.000000 -0.012305 13 C 6.027655 0.414078 0.412524 0.420558 -0.000997 14 H 0.414078 0.361500 0.010925 0.013053 -0.002106 15 H 0.412524 0.010925 0.362900 0.014157 -0.000163 16 H 0.420558 0.013053 0.014157 0.351954 0.000415 17 H -0.000997 -0.002106 -0.000163 0.000415 0.738608 Mulliken charges: 1 1 O -0.634447 2 C 0.712436 3 C -0.451667 4 H 0.133561 5 H 0.133690 6 C 0.715598 7 O -0.639674 8 H 0.464296 9 C -0.970433 10 H 0.234364 11 H 0.249832 12 H 0.270961 13 C -1.087358 14 H 0.240807 15 H 0.267484 16 H 0.263163 17 H 0.097387 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.170151 2 C 0.712436 3 C -0.184417 6 C 0.812985 7 O -0.639674 9 C -0.215276 13 C -0.315903 Electronic spatial extent (au): = 1305.9438 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1037 Y= -2.7850 Z= 1.3982 Tot= 4.3982 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.8806 YY= -48.3959 ZZ= -44.8102 XY= -0.0904 XZ= -2.1963 YZ= 0.8005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.1483 YY= -6.3670 ZZ= -2.7813 XY= -0.0904 XZ= -2.1963 YZ= 0.8005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.4296 YYY= -36.8945 ZZZ= 13.7741 XYY= -0.5541 XXY= -18.7610 XXZ= 12.7459 XZZ= -7.4964 YZZ= -12.1477 YYZ= 1.7940 XYZ= -2.9398 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.0329 YYYY= -220.7685 ZZZZ= -159.5712 XXXY= 59.6311 XXXZ= 5.9510 YYYX= 64.6836 YYYZ= -8.9561 ZZZX= 18.0842 ZZZY= -12.2848 XXYY= -266.3900 XXZZ= -254.3352 YYZZ= -62.3795 XXYZ= 1.1393 YYXZ= -2.6917 ZZXY= 18.7942 N-N= 2.911280300294D+02 E-N=-1.392788831261D+03 KE= 3.453041869424D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.585 4.980 86.137 4.347 3.663 83.703 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000007143 -0.000013445 -0.000003728 2 6 0.000009981 0.000001270 0.000007752 3 6 -0.000006124 -0.000002108 -0.000006209 4 1 0.000025686 -0.000010495 0.000016551 5 1 -0.000008801 0.000012946 0.000000094 6 6 0.000052676 0.000054613 -0.000054372 7 8 -0.000040543 -0.000131406 0.000103892 8 1 0.000014148 -0.000007878 0.000008286 9 6 -0.000048372 -0.000033377 -0.000048283 10 1 0.000081130 -0.000075700 0.000080993 11 1 0.000011848 0.000134495 0.000038132 12 1 -0.000001979 -0.000006217 -0.000058617 13 6 -0.000014076 0.000016735 -0.000001160 14 1 0.000006968 0.000004747 -0.000023093 15 1 -0.000004526 0.000007588 -0.000003902 16 1 -0.000014860 -0.000014329 0.000002886 17 1 -0.000070296 0.000062561 -0.000059221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134495 RMS 0.000044791 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt205 Step number 1 out of a maximum of 40 Point Number: 112 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09954 NET REACTION COORDINATE UP TO THIS POINT = 11.18853 # OF POINTS ALONG THE PATH = 205 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.180953 1.180175 0.284395 2 6 0 1.713728 0.032646 -0.208697 3 6 0 1.149221 -0.697086 -1.170817 4 1 0 0.220563 -0.398255 -1.637876 5 1 0 1.628740 -1.601726 -1.511006 6 6 0 -1.930310 0.419001 0.212625 7 8 0 -1.496556 1.350199 -0.427670 8 1 0 0.306616 1.349108 -0.113548 9 6 0 -3.374876 0.082322 0.325605 10 1 0 -3.986299 0.780653 -0.238510 11 1 0 -3.527406 -0.937689 -0.032559 12 1 0 -3.657072 0.089611 1.380070 13 6 0 3.005370 -0.298723 0.463076 14 1 0 2.848933 -0.413600 1.536544 15 1 0 3.430556 -1.214847 0.062721 16 1 0 3.715678 0.517259 0.322743 17 1 0 -1.227839 -0.239047 0.752904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.357870 0.000000 3 C 2.375449 1.332986 0.000000 4 H 2.666255 2.111343 1.081596 0.000000 5 H 3.341100 2.091508 1.078907 1.856718 0.000000 6 C 3.203825 3.688603 3.555710 2.952713 4.440842 7 O 2.775788 3.477041 3.426919 2.733164 4.433391 8 H 0.975378 1.929271 2.452490 2.320400 3.522545 9 C 4.686422 5.116819 4.828479 4.124729 5.589752 10 H 5.208986 5.748974 5.424617 4.587563 6.230861 11 H 5.172471 5.333110 4.819166 4.112822 5.404868 12 H 5.079008 5.601154 5.497852 4.937820 6.257696 13 C 2.355326 1.493126 2.504713 3.489850 2.736773 14 H 2.624910 2.129247 3.209235 4.121348 3.491143 15 H 3.293324 2.139488 2.644652 3.723293 2.423393 16 H 2.620259 2.127224 3.208123 4.110720 3.494001 17 H 2.834779 3.106656 3.092073 2.799829 3.891302 6 7 8 9 10 6 C 0.000000 7 O 1.210476 0.000000 8 H 2.444448 1.830328 0.000000 9 C 1.487578 2.388101 3.918033 0.000000 10 H 2.135745 2.561051 4.332190 1.086154 0.000000 11 H 2.109843 3.084623 4.464944 1.091774 1.790447 12 H 2.110245 3.086234 4.419056 1.091597 1.790456 13 C 4.993875 4.876444 3.214205 6.393093 7.109199 14 H 5.028633 5.084525 3.506183 6.359883 7.162224 15 H 5.606319 5.576413 4.045236 6.932940 7.686514 16 H 5.647916 5.331443 3.536103 7.103881 7.726890 17 H 1.103808 1.997915 2.372241 2.212606 3.103512 11 12 13 14 15 11 H 0.000000 12 H 1.751479 0.000000 13 C 6.582636 6.736455 0.000000 14 H 6.587447 6.527313 1.090873 0.000000 15 H 6.964132 7.326083 1.086439 1.775510 0.000000 16 H 7.396308 7.460447 1.090897 1.758140 1.774569 17 H 2.528450 2.530321 4.243539 4.155074 4.809281 16 17 16 H 0.000000 17 H 5.019502 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7748403 0.9785297 0.9337999 Basis read from rwf: (5D, 7F) 435 basis functions, 612 primitive gaussians, 487 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 291.0119639543 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 1.180953 1.180175 0.284395 2 C 2 1.9255 1.100 1.713728 0.032646 -0.208697 3 C 3 1.9255 1.100 1.149221 -0.697086 -1.170817 4 H 4 1.4430 1.100 0.220563 -0.398255 -1.637876 5 H 5 1.4430 1.100 1.628740 -1.601726 -1.511006 6 C 6 1.9255 1.100 -1.930310 0.419001 0.212625 7 O 7 1.7500 1.100 -1.496556 1.350199 -0.427670 8 H 8 1.4430 1.100 0.306616 1.349108 -0.113548 9 C 9 1.9255 1.100 -3.374876 0.082322 0.325605 10 H 10 1.4430 1.100 -3.986299 0.780653 -0.238510 11 H 11 1.4430 1.100 -3.527406 -0.937689 -0.032559 12 H 12 1.4430 1.100 -3.657072 0.089611 1.380070 13 C 13 1.9255 1.100 3.005370 -0.298723 0.463076 14 H 14 1.4430 1.100 2.848933 -0.413600 1.536544 15 H 15 1.4430 1.100 3.430556 -1.214847 0.062721 16 H 16 1.4430 1.100 3.715678 0.517259 0.322743 17 H 17 1.4430 1.100 -1.227839 -0.239047 0.752904 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 3.69D-06 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000531 -0.001524 0.002031 Rot= 0.999995 -0.003031 -0.000159 0.000677 Ang= -0.36 deg. ExpMin= 4.85D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6160467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1400. Iteration 1 A*A^-1 deviation from orthogonality is 5.22D-15 for 1431 1176. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1400. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-13 for 1103 1056. Error on total polarization charges = 0.01213 SCF Done: E(RM062X) = -346.967950112 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 435 NOA= 28 NOB= 28 NVA= 407 NVB= 407 **** Warning!!: The largest alpha MO coefficient is 0.95295728D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.65247 -19.63999 -10.64982 -10.59916 -10.54750 Alpha occ. eigenvalues -- -10.53058 -10.51193 -1.20082 -1.17208 -0.87458 Alpha occ. eigenvalues -- -0.86026 -0.78497 -0.68132 -0.67106 -0.58585 Alpha occ. eigenvalues -- -0.56065 -0.53827 -0.53389 -0.52541 -0.50839 Alpha occ. eigenvalues -- -0.47350 -0.45977 -0.45055 -0.43695 -0.43393 Alpha occ. eigenvalues -- -0.42289 -0.35648 -0.28687 Alpha virt. eigenvalues -- -0.00148 0.01322 0.02913 0.03876 0.03993 Alpha virt. eigenvalues -- 0.05115 0.05957 0.07166 0.07453 0.07749 Alpha virt. eigenvalues -- 0.08937 0.09580 0.10272 0.10759 0.11277 Alpha virt. eigenvalues -- 0.12549 0.13923 0.14355 0.14840 0.15571 Alpha virt. eigenvalues -- 0.16468 0.17258 0.17709 0.18241 0.18571 Alpha virt. eigenvalues -- 0.19702 0.20849 0.22132 0.22565 0.22847 Alpha virt. eigenvalues -- 0.23628 0.24415 0.25008 0.25646 0.25735 Alpha virt. eigenvalues -- 0.25988 0.26532 0.26846 0.27481 0.27656 Alpha virt. eigenvalues -- 0.28274 0.28977 0.29198 0.29707 0.29977 Alpha virt. eigenvalues -- 0.30835 0.31468 0.31900 0.32145 0.32381 Alpha virt. eigenvalues -- 0.33158 0.33731 0.33829 0.34181 0.35017 Alpha virt. eigenvalues -- 0.35569 0.36840 0.37165 0.37849 0.38295 Alpha virt. eigenvalues -- 0.38819 0.39695 0.39876 0.40865 0.41328 Alpha virt. eigenvalues -- 0.41662 0.42439 0.42890 0.43302 0.43841 Alpha virt. eigenvalues -- 0.44882 0.45323 0.45752 0.46117 0.48208 Alpha virt. eigenvalues -- 0.48539 0.48919 0.49735 0.50723 0.51422 Alpha virt. eigenvalues -- 0.51850 0.51986 0.53418 0.54124 0.54644 Alpha virt. eigenvalues -- 0.55918 0.56230 0.56862 0.57690 0.58932 Alpha virt. eigenvalues -- 0.59867 0.61078 0.62550 0.63019 0.64126 Alpha virt. eigenvalues -- 0.64804 0.65312 0.66160 0.67225 0.68077 Alpha virt. eigenvalues -- 0.69210 0.70152 0.70578 0.71433 0.72077 Alpha virt. eigenvalues -- 0.73151 0.73478 0.74041 0.74493 0.75242 Alpha virt. eigenvalues -- 0.75438 0.76047 0.76688 0.77977 0.78754 Alpha virt. eigenvalues -- 0.78917 0.79486 0.80471 0.83130 0.83597 Alpha virt. eigenvalues -- 0.84535 0.85390 0.86826 0.89424 0.90849 Alpha virt. eigenvalues -- 0.91899 0.93995 0.95908 0.96554 0.99056 Alpha virt. eigenvalues -- 0.99356 0.99522 1.00092 1.01083 1.02918 Alpha virt. eigenvalues -- 1.04747 1.06756 1.07201 1.08062 1.09341 Alpha virt. eigenvalues -- 1.10162 1.12080 1.12814 1.14370 1.14810 Alpha virt. eigenvalues -- 1.17847 1.18789 1.21130 1.21959 1.23075 Alpha virt. eigenvalues -- 1.24543 1.25504 1.26062 1.27144 1.27405 Alpha virt. eigenvalues -- 1.28361 1.29636 1.30998 1.32449 1.33188 Alpha virt. eigenvalues -- 1.34011 1.36875 1.37708 1.39293 1.40761 Alpha virt. eigenvalues -- 1.41335 1.42935 1.46159 1.49462 1.51326 Alpha virt. eigenvalues -- 1.53563 1.55017 1.56022 1.58839 1.59914 Alpha virt. eigenvalues -- 1.61238 1.62370 1.63683 1.64320 1.64772 Alpha virt. eigenvalues -- 1.65243 1.65721 1.68292 1.68731 1.70916 Alpha virt. eigenvalues -- 1.72600 1.76466 1.81531 1.82583 1.83692 Alpha virt. eigenvalues -- 1.85508 1.87763 1.89281 1.90392 1.91863 Alpha virt. eigenvalues -- 1.93638 2.00846 2.02435 2.06501 2.08488 Alpha virt. eigenvalues -- 2.09593 2.10582 2.13661 2.17399 2.19076 Alpha virt. eigenvalues -- 2.20290 2.22062 2.26516 2.30350 2.30819 Alpha virt. eigenvalues -- 2.36674 2.41537 2.44983 2.48430 2.53069 Alpha virt. eigenvalues -- 2.54156 2.58328 2.63345 2.68461 2.69490 Alpha virt. eigenvalues -- 2.70918 2.74039 2.74765 2.78677 2.80065 Alpha virt. eigenvalues -- 2.81783 2.82810 2.83160 2.85212 2.87052 Alpha virt. eigenvalues -- 2.87852 2.88819 2.90561 2.91818 2.93235 Alpha virt. eigenvalues -- 2.94061 2.94932 2.95808 2.98426 3.00505 Alpha virt. eigenvalues -- 3.02060 3.03387 3.04065 3.05250 3.05752 Alpha virt. eigenvalues -- 3.06175 3.07562 3.08183 3.10383 3.11562 Alpha virt. eigenvalues -- 3.13901 3.14683 3.16522 3.20248 3.22367 Alpha virt. eigenvalues -- 3.22888 3.24499 3.25726 3.27356 3.28381 Alpha virt. eigenvalues -- 3.30675 3.31549 3.32411 3.32758 3.35721 Alpha virt. eigenvalues -- 3.37245 3.37495 3.40013 3.42105 3.44464 Alpha virt. eigenvalues -- 3.46300 3.47761 3.48361 3.49669 3.51031 Alpha virt. eigenvalues -- 3.51513 3.52747 3.53480 3.53614 3.55030 Alpha virt. eigenvalues -- 3.55730 3.59603 3.61862 3.64182 3.66103 Alpha virt. eigenvalues -- 3.68452 3.69437 3.71283 3.72670 3.73319 Alpha virt. eigenvalues -- 3.74819 3.78335 3.80530 3.85263 3.86875 Alpha virt. eigenvalues -- 3.88499 3.90268 3.90528 3.91904 3.92493 Alpha virt. eigenvalues -- 3.95566 3.96981 3.98441 3.98669 4.01001 Alpha virt. eigenvalues -- 4.01716 4.03698 4.07021 4.09162 4.09223 Alpha virt. eigenvalues -- 4.09708 4.11806 4.12012 4.13286 4.13453 Alpha virt. eigenvalues -- 4.16294 4.17582 4.18890 4.21103 4.21483 Alpha virt. eigenvalues -- 4.23735 4.25421 4.28381 4.28836 4.34378 Alpha virt. eigenvalues -- 4.35316 4.36890 4.37161 4.42686 4.45136 Alpha virt. eigenvalues -- 4.47651 4.51521 4.54188 4.60561 4.61648 Alpha virt. eigenvalues -- 4.63756 4.65567 4.65870 4.67774 4.68423 Alpha virt. eigenvalues -- 4.71561 4.75744 4.77396 4.82171 4.82785 Alpha virt. eigenvalues -- 4.90279 4.91835 4.95962 4.97305 5.00817 Alpha virt. eigenvalues -- 5.04852 5.06216 5.09201 5.09828 5.12592 Alpha virt. eigenvalues -- 5.15871 5.19187 5.22418 5.23546 5.26752 Alpha virt. eigenvalues -- 5.28225 5.30421 5.31173 5.34657 5.35228 Alpha virt. eigenvalues -- 5.38171 5.40085 5.40425 5.45953 5.48766 Alpha virt. eigenvalues -- 5.51320 5.51691 5.56660 5.58712 5.60026 Alpha virt. eigenvalues -- 5.63629 5.67499 5.68858 5.69388 5.73133 Alpha virt. eigenvalues -- 5.86371 5.93901 6.12203 6.20407 6.27192 Alpha virt. eigenvalues -- 6.40719 6.45715 6.54542 6.67083 6.74063 Alpha virt. eigenvalues -- 6.80902 6.82781 6.84476 6.86716 6.93684 Alpha virt. eigenvalues -- 7.12533 7.22105 7.26768 7.53658 7.66845 Alpha virt. eigenvalues -- 23.18811 23.61135 23.71847 23.79448 23.90317 Alpha virt. eigenvalues -- 44.37526 44.59452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.695338 0.002138 -0.074517 -0.004631 -0.002688 -0.025338 2 C 0.002138 5.592926 0.029695 -0.150441 -0.048450 0.021395 3 C -0.074517 0.029695 5.691374 0.493945 0.468460 0.041785 4 H -0.004631 -0.150441 0.493945 0.585973 -0.053983 0.000414 5 H -0.002688 -0.048450 0.468460 -0.053983 0.522646 -0.005924 6 C -0.025338 0.021395 0.041785 0.000414 -0.005924 4.880532 7 O -0.000797 -0.019892 0.026058 0.025340 0.000050 0.156216 8 H 0.054269 0.015775 -0.061370 -0.014541 0.004057 -0.024135 9 C -0.000946 0.002841 0.000422 -0.002484 -0.000342 0.044152 10 H 0.000007 0.000389 0.000073 -0.000309 -0.000017 -0.086129 11 H 0.000139 0.000017 -0.000655 -0.000269 0.000040 -0.020003 12 H -0.000057 -0.000286 0.000439 0.000077 0.000008 -0.017734 13 C -0.034131 -0.047862 -0.074428 0.000881 -0.005299 0.001939 14 H 0.003836 -0.053101 0.013159 0.000649 -0.001414 0.002091 15 H 0.008561 -0.021540 -0.038212 0.001943 -0.012880 -0.000061 16 H -0.008989 -0.051200 -0.008958 -0.000370 -0.000131 -0.000235 17 H 0.022422 0.014503 -0.055575 -0.014905 0.002464 0.316057 7 8 9 10 11 12 1 O -0.000797 0.054269 -0.000946 0.000007 0.000139 -0.000057 2 C -0.019892 0.015775 0.002841 0.000389 0.000017 -0.000286 3 C 0.026058 -0.061370 0.000422 0.000073 -0.000655 0.000439 4 H 0.025340 -0.014541 -0.002484 -0.000309 -0.000269 0.000077 5 H 0.000050 0.004057 -0.000342 -0.000017 0.000040 0.000008 6 C 0.156216 -0.024135 0.044152 -0.086129 -0.020003 -0.017734 7 O 8.709009 -0.127997 -0.084507 0.021450 -0.004309 -0.009934 8 H -0.127997 0.687041 0.005092 -0.001384 0.000636 0.000644 9 C -0.084507 0.005092 5.855662 0.426633 0.402202 0.397663 10 H 0.021450 -0.001384 0.426633 0.393302 -0.000825 0.009220 11 H -0.004309 0.000636 0.402202 -0.000825 0.366324 0.013578 12 H -0.009934 0.000644 0.397663 0.009220 0.013578 0.347830 13 C -0.003666 -0.024583 0.000177 0.000006 0.000001 -0.000009 14 H 0.000411 -0.004092 0.000019 0.000001 -0.000005 0.000001 15 H 0.000050 -0.005527 -0.000011 -0.000000 0.000000 -0.000000 16 H -0.000087 0.006712 0.000003 0.000000 0.000000 -0.000000 17 H -0.047813 0.023935 -0.076337 0.003399 -0.006833 -0.012307 13 14 15 16 17 1 O -0.034131 0.003836 0.008561 -0.008989 0.022422 2 C -0.047862 -0.053101 -0.021540 -0.051200 0.014503 3 C -0.074428 0.013159 -0.038212 -0.008958 -0.055575 4 H 0.000881 0.000649 0.001943 -0.000370 -0.014905 5 H -0.005299 -0.001414 -0.012880 -0.000131 0.002464 6 C 0.001939 0.002091 -0.000061 -0.000235 0.316057 7 O -0.003666 0.000411 0.000050 -0.000087 -0.047813 8 H -0.024583 -0.004092 -0.005527 0.006712 0.023935 9 C 0.000177 0.000019 -0.000011 0.000003 -0.076337 10 H 0.000006 0.000001 -0.000000 0.000000 0.003399 11 H 0.000001 -0.000005 0.000000 0.000000 -0.006833 12 H -0.000009 0.000001 -0.000000 -0.000000 -0.012307 13 C 6.028470 0.413976 0.412610 0.420408 -0.000961 14 H 0.413976 0.361327 0.010978 0.013174 -0.002010 15 H 0.412610 0.010978 0.362838 0.014026 -0.000174 16 H 0.420408 0.013174 0.014026 0.351989 0.000395 17 H -0.000961 -0.002010 -0.000174 0.000395 0.736411 Mulliken charges: 1 1 O -0.634615 2 C 0.713094 3 C -0.451694 4 H 0.132712 5 H 0.133404 6 C 0.714978 7 O -0.639583 8 H 0.465470 9 C -0.970239 10 H 0.234185 11 H 0.249961 12 H 0.270867 13 C -1.087529 14 H 0.241000 15 H 0.267400 16 H 0.263262 17 H 0.097328 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.169145 2 C 0.713094 3 C -0.185578 6 C 0.812306 7 O -0.639583 9 C -0.215226 13 C -0.315867 Electronic spatial extent (au): = 1308.7987 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1261 Y= -2.7875 Z= 1.3685 Tot= 4.4063 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.7805 YY= -48.4117 ZZ= -44.8052 XY= -0.0919 XZ= -2.1936 YZ= 0.7748 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.2187 YY= -6.4126 ZZ= -2.8061 XY= -0.0919 XZ= -2.1936 YZ= 0.7748 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.7358 YYY= -36.7866 ZZZ= 13.4351 XYY= -0.5584 XXY= -18.7198 XXZ= 12.5184 XZZ= -7.5817 YZZ= -12.1663 YYZ= 1.6550 XYZ= -2.8900 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1232.6337 YYYY= -220.5975 ZZZZ= -159.0528 XXXY= 60.2666 XXXZ= 6.4211 YYYX= 65.6574 YYYZ= -9.5089 ZZZX= 18.6628 ZZZY= -12.8520 XXYY= -267.0409 XXZZ= -254.8974 YYZZ= -62.1513 XXYZ= 0.8826 YYXZ= -2.4047 ZZXY= 18.9768 N-N= 2.910119639543D+02 E-N=-1.392557981246D+03 KE= 3.453043424894D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.667 5.009 86.127 4.357 3.720 83.620 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000003984 -0.000013642 -0.000007743 2 6 0.000006434 -0.000000973 0.000003475 3 6 -0.000003671 0.000002280 -0.000001957 4 1 0.000025482 -0.000008665 0.000015607 5 1 -0.000009507 0.000013715 0.000000070 6 6 0.000042740 0.000053994 -0.000053422 7 8 -0.000041411 -0.000117554 0.000094158 8 1 0.000015867 -0.000006555 0.000007510 9 6 -0.000026053 -0.000024937 -0.000042255 10 1 0.000058378 -0.000054096 0.000060738 11 1 0.000012831 0.000101297 0.000025742 12 1 -0.000001529 -0.000002088 -0.000037522 13 6 -0.000015684 0.000014201 -0.000000284 14 1 0.000003087 0.000004227 -0.000022105 15 1 -0.000006068 0.000007138 -0.000001973 16 1 -0.000015488 -0.000015690 0.000004296 17 1 -0.000049392 0.000047349 -0.000044337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117554 RMS 0.000036448 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt206 Step number 1 out of a maximum of 40 Point Number: 113 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09893 NET REACTION COORDINATE UP TO THIS POINT = 11.28746 # OF POINTS ALONG THE PATH = 206 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -346.939937 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02801 -11.28746 2 -0.02801 -11.18853 3 -0.02801 -11.08899 4 -0.02800 -10.98940 5 -0.02800 -10.88975 6 -0.02799 -10.79005 7 -0.02798 -10.69040 8 -0.02797 -10.59053 9 -0.02796 -10.49075 10 -0.02795 -10.39097 11 -0.02793 -10.29117 12 -0.02792 -10.19139 13 -0.02790 -10.09146 14 -0.02788 -9.99162 15 -0.02786 -9.89177 16 -0.02784 -9.79192 17 -0.02781 -9.69206 18 -0.02779 -9.59212 19 -0.02776 -9.49224 20 -0.02774 -9.39236 21 -0.02771 -9.29249 22 -0.02768 -9.19261 23 -0.02764 -9.09265 24 -0.02761 -8.99276 25 -0.02758 -8.89287 26 -0.02754 -8.79297 27 -0.02750 -8.69307 28 -0.02747 -8.59310 29 -0.02743 -8.49319 30 -0.02739 -8.39328 31 -0.02735 -8.29337 32 -0.02731 -8.19346 33 -0.02727 -8.09350 34 -0.02723 -7.99358 35 -0.02718 -7.89367 36 -0.02714 -7.79375 37 -0.02710 -7.69385 38 -0.02705 -7.59388 39 -0.02701 -7.49397 40 -0.02696 -7.39406 41 -0.02692 -7.29415 42 -0.02687 -7.19424 43 -0.02683 -7.09427 44 -0.02678 -6.99436 45 -0.02674 -6.89444 46 -0.02669 -6.79452 47 -0.02664 -6.69461 48 -0.02659 -6.59464 49 -0.02655 -6.49472 50 -0.02650 -6.39480 51 -0.02645 -6.29489 52 -0.02640 -6.19499 53 -0.02636 -6.09503 54 -0.02631 -5.99512 55 -0.02626 -5.89522 56 -0.02621 -5.79532 57 -0.02616 -5.69542 58 -0.02610 -5.59547 59 -0.02605 -5.49556 60 -0.02599 -5.39566 61 -0.02594 -5.29576 62 -0.02587 -5.19587 63 -0.02581 -5.09592 64 -0.02574 -4.99601 65 -0.02567 -4.89611 66 -0.02559 -4.79620 67 -0.02551 -4.69629 68 -0.02543 -4.59633 69 -0.02534 -4.49642 70 -0.02525 -4.39649 71 -0.02516 -4.29657 72 -0.02506 -4.19665 73 -0.02496 -4.09669 74 -0.02486 -3.99676 75 -0.02476 -3.89684 76 -0.02465 -3.79691 77 -0.02455 -3.69699 78 -0.02444 -3.59703 79 -0.02433 -3.49711 80 -0.02422 -3.39719 81 -0.02410 -3.29728 82 -0.02398 -3.19737 83 -0.02386 -3.09743 84 -0.02373 -2.99754 85 -0.02359 -2.89764 86 -0.02344 -2.79773 87 -0.02327 -2.69784 88 -0.02309 -2.59792 89 -0.02288 -2.49800 90 -0.02265 -2.39814 91 -0.02239 -2.29827 92 -0.02210 -2.19846 93 -0.02178 -2.09853 94 -0.02142 -1.99866 95 -0.02101 -1.89877 96 -0.02057 -1.79886 97 -0.02007 -1.69893 98 -0.01951 -1.59898 99 -0.01888 -1.49903 100 -0.01817 -1.39908 101 -0.01737 -1.29912 102 -0.01646 -1.19917 103 -0.01544 -1.09920 104 -0.01429 -0.99924 105 -0.01300 -0.89928 106 -0.01158 -0.79933 107 -0.01003 -0.69939 108 -0.00837 -0.59943 109 -0.00664 -0.49948 110 -0.00489 -0.39954 111 -0.00319 -0.29964 112 -0.00165 -0.19982 113 -0.00048 -0.10000 114 0.00000 0.00000 115 -0.00063 0.10000 116 -0.00274 0.19992 117 -0.00651 0.29988 118 -0.01182 0.39985 119 -0.01815 0.49983 120 -0.02477 0.59979 121 -0.03092 0.69976 122 -0.03610 0.79970 123 -0.04021 0.89959 124 -0.04346 0.99945 125 -0.04609 1.09936 126 -0.04825 1.19929 127 -0.05003 1.29923 128 -0.05149 1.39919 129 -0.05267 1.49914 130 -0.05358 1.59909 131 -0.05426 1.69904 132 -0.05474 1.79892 133 -0.05506 1.89860 134 -0.05526 1.99783 135 -0.05540 2.09725 136 -0.05552 2.19700 137 -0.05563 2.29673 138 -0.05574 2.39646 139 -0.05585 2.49614 140 -0.05596 2.59578 141 -0.05607 2.69568 142 -0.05618 2.79534 143 -0.05630 2.89499 144 -0.05641 2.99464 145 -0.05653 3.09430 146 -0.05664 3.19420 147 -0.05675 3.29384 148 -0.05687 3.39349 149 -0.05698 3.49314 150 -0.05708 3.59280 151 -0.05719 3.69269 152 -0.05729 3.79232 153 -0.05738 3.89194 154 -0.05748 3.99157 155 -0.05757 4.09122 156 -0.05765 4.19110 157 -0.05772 4.29069 158 -0.05779 4.39030 159 -0.05786 4.48992 160 -0.05792 4.58961 161 -0.05797 4.68946 162 -0.05802 4.78908 163 -0.05807 4.88881 164 -0.05812 4.98859 165 -0.05816 5.08840 166 -0.05820 5.18831 167 -0.05824 5.28810 168 -0.05828 5.38791 169 -0.05833 5.48773 170 -0.05837 5.58757 171 -0.05842 5.68750 172 -0.05846 5.78735 173 -0.05852 5.88720 174 -0.05857 5.98706 175 -0.05863 6.08693 176 -0.05869 6.18688 177 -0.05875 6.28675 178 -0.05881 6.38663 179 -0.05888 6.48651 180 -0.05895 6.58640 181 -0.05903 6.68636 182 -0.05911 6.78625 183 -0.05918 6.88614 184 -0.05927 6.98603 185 -0.05935 7.08593 186 -0.05943 7.18588 187 -0.05951 7.28578 188 -0.05959 7.38567 189 -0.05968 7.48556 190 -0.05976 7.58545 191 -0.05984 7.68541 192 -0.05992 7.78531 193 -0.05999 7.88521 194 -0.06006 7.98510 195 -0.06013 8.08500 196 -0.06020 8.18496 197 -0.06026 8.28484 198 -0.06031 8.38471 199 -0.06036 8.48458 200 -0.06040 8.58443 201 -0.06044 8.68438 202 -0.06048 8.78420 203 -0.06051 8.88401 204 -0.06053 8.98379 205 -0.06054 9.08348 206 -0.06055 9.18326 207 -0.06056 9.28153 -------------------------------------------------------------------------- Total number of points: 206 Total number of gradient calculations: 207 Total number of Hessian calculations: 41 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.180953 1.180175 0.284395 2 6 0 1.713728 0.032646 -0.208697 3 6 0 1.149221 -0.697086 -1.170817 4 1 0 0.220563 -0.398255 -1.637876 5 1 0 1.628740 -1.601726 -1.511006 6 6 0 -1.930310 0.419001 0.212625 7 8 0 -1.496556 1.350199 -0.427670 8 1 0 0.306616 1.349108 -0.113548 9 6 0 -3.374876 0.082322 0.325605 10 1 0 -3.986299 0.780653 -0.238510 11 1 0 -3.527406 -0.937689 -0.032559 12 1 0 -3.657072 0.089611 1.380070 13 6 0 3.005370 -0.298723 0.463076 14 1 0 2.848933 -0.413600 1.536544 15 1 0 3.430556 -1.214847 0.062721 16 1 0 3.715678 0.517259 0.322743 17 1 0 -1.227839 -0.239047 0.752904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.357870 0.000000 3 C 2.375449 1.332986 0.000000 4 H 2.666255 2.111343 1.081596 0.000000 5 H 3.341100 2.091508 1.078907 1.856718 0.000000 6 C 3.203825 3.688603 3.555710 2.952713 4.440842 7 O 2.775788 3.477041 3.426919 2.733164 4.433391 8 H 0.975378 1.929271 2.452490 2.320400 3.522545 9 C 4.686422 5.116819 4.828479 4.124729 5.589752 10 H 5.208986 5.748974 5.424617 4.587563 6.230861 11 H 5.172471 5.333110 4.819166 4.112822 5.404868 12 H 5.079008 5.601154 5.497852 4.937820 6.257696 13 C 2.355326 1.493126 2.504713 3.489850 2.736773 14 H 2.624910 2.129247 3.209235 4.121348 3.491143 15 H 3.293324 2.139488 2.644652 3.723293 2.423393 16 H 2.620259 2.127224 3.208123 4.110720 3.494001 17 H 2.834779 3.106656 3.092073 2.799829 3.891302 6 7 8 9 10 6 C 0.000000 7 O 1.210476 0.000000 8 H 2.444448 1.830328 0.000000 9 C 1.487578 2.388101 3.918033 0.000000 10 H 2.135745 2.561051 4.332190 1.086154 0.000000 11 H 2.109843 3.084623 4.464944 1.091774 1.790447 12 H 2.110245 3.086234 4.419056 1.091597 1.790456 13 C 4.993875 4.876444 3.214205 6.393093 7.109199 14 H 5.028633 5.084525 3.506183 6.359883 7.162224 15 H 5.606319 5.576413 4.045236 6.932940 7.686514 16 H 5.647916 5.331443 3.536103 7.103881 7.726890 17 H 1.103808 1.997915 2.372241 2.212606 3.103512 11 12 13 14 15 11 H 0.000000 12 H 1.751479 0.000000 13 C 6.582636 6.736455 0.000000 14 H 6.587447 6.527313 1.090873 0.000000 15 H 6.964132 7.326083 1.086439 1.775510 0.000000 16 H 7.396308 7.460447 1.090897 1.758140 1.774569 17 H 2.528450 2.530321 4.243539 4.155074 4.809281 16 17 16 H 0.000000 17 H 5.019502 0.000000 Symmetry turned off by external request. Stoichiometry C5H10O2 Framework group C1[X(C5H10O2)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7748403 0.9785297 0.9337999 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.65247 -19.63999 -10.64982 -10.59916 -10.54750 Alpha occ. eigenvalues -- -10.53058 -10.51193 -1.20082 -1.17208 -0.87458 Alpha occ. eigenvalues -- -0.86026 -0.78497 -0.68132 -0.67106 -0.58585 Alpha occ. eigenvalues -- -0.56065 -0.53827 -0.53389 -0.52541 -0.50839 Alpha occ. eigenvalues -- -0.47350 -0.45977 -0.45055 -0.43695 -0.43393 Alpha occ. eigenvalues -- -0.42289 -0.35648 -0.28687 Alpha virt. eigenvalues -- -0.00148 0.01322 0.02913 0.03876 0.03993 Alpha virt. eigenvalues -- 0.05115 0.05957 0.07166 0.07453 0.07749 Alpha virt. eigenvalues -- 0.08937 0.09580 0.10272 0.10759 0.11277 Alpha virt. eigenvalues -- 0.12549 0.13923 0.14355 0.14840 0.15571 Alpha virt. eigenvalues -- 0.16468 0.17258 0.17709 0.18241 0.18571 Alpha virt. eigenvalues -- 0.19702 0.20849 0.22132 0.22565 0.22847 Alpha virt. eigenvalues -- 0.23628 0.24415 0.25008 0.25646 0.25735 Alpha virt. eigenvalues -- 0.25988 0.26532 0.26846 0.27481 0.27656 Alpha virt. eigenvalues -- 0.28274 0.28977 0.29198 0.29707 0.29977 Alpha virt. eigenvalues -- 0.30835 0.31468 0.31900 0.32145 0.32381 Alpha virt. eigenvalues -- 0.33158 0.33731 0.33829 0.34181 0.35017 Alpha virt. eigenvalues -- 0.35569 0.36840 0.37165 0.37849 0.38295 Alpha virt. eigenvalues -- 0.38819 0.39695 0.39876 0.40865 0.41328 Alpha virt. eigenvalues -- 0.41662 0.42439 0.42890 0.43302 0.43841 Alpha virt. eigenvalues -- 0.44882 0.45323 0.45752 0.46117 0.48208 Alpha virt. eigenvalues -- 0.48539 0.48919 0.49735 0.50723 0.51422 Alpha virt. eigenvalues -- 0.51850 0.51986 0.53418 0.54124 0.54644 Alpha virt. eigenvalues -- 0.55918 0.56230 0.56862 0.57690 0.58932 Alpha virt. eigenvalues -- 0.59867 0.61078 0.62550 0.63019 0.64126 Alpha virt. eigenvalues -- 0.64804 0.65312 0.66160 0.67225 0.68077 Alpha virt. eigenvalues -- 0.69210 0.70152 0.70578 0.71433 0.72077 Alpha virt. eigenvalues -- 0.73151 0.73478 0.74041 0.74493 0.75242 Alpha virt. eigenvalues -- 0.75438 0.76047 0.76688 0.77977 0.78754 Alpha virt. eigenvalues -- 0.78917 0.79486 0.80471 0.83130 0.83597 Alpha virt. eigenvalues -- 0.84535 0.85390 0.86826 0.89424 0.90849 Alpha virt. eigenvalues -- 0.91899 0.93995 0.95908 0.96554 0.99056 Alpha virt. eigenvalues -- 0.99356 0.99522 1.00092 1.01083 1.02918 Alpha virt. eigenvalues -- 1.04747 1.06756 1.07201 1.08062 1.09341 Alpha virt. eigenvalues -- 1.10162 1.12080 1.12814 1.14370 1.14810 Alpha virt. eigenvalues -- 1.17847 1.18789 1.21130 1.21959 1.23075 Alpha virt. eigenvalues -- 1.24543 1.25504 1.26062 1.27144 1.27405 Alpha virt. eigenvalues -- 1.28361 1.29636 1.30998 1.32449 1.33188 Alpha virt. eigenvalues -- 1.34011 1.36875 1.37708 1.39293 1.40761 Alpha virt. eigenvalues -- 1.41335 1.42935 1.46159 1.49462 1.51326 Alpha virt. eigenvalues -- 1.53563 1.55017 1.56022 1.58839 1.59914 Alpha virt. eigenvalues -- 1.61238 1.62370 1.63683 1.64320 1.64772 Alpha virt. eigenvalues -- 1.65243 1.65721 1.68292 1.68731 1.70916 Alpha virt. eigenvalues -- 1.72600 1.76466 1.81531 1.82583 1.83692 Alpha virt. eigenvalues -- 1.85508 1.87763 1.89281 1.90392 1.91863 Alpha virt. eigenvalues -- 1.93638 2.00846 2.02435 2.06501 2.08488 Alpha virt. eigenvalues -- 2.09593 2.10582 2.13661 2.17399 2.19076 Alpha virt. eigenvalues -- 2.20290 2.22062 2.26516 2.30350 2.30819 Alpha virt. eigenvalues -- 2.36674 2.41537 2.44983 2.48430 2.53069 Alpha virt. eigenvalues -- 2.54156 2.58328 2.63345 2.68461 2.69490 Alpha virt. eigenvalues -- 2.70918 2.74039 2.74765 2.78677 2.80065 Alpha virt. eigenvalues -- 2.81783 2.82810 2.83160 2.85212 2.87052 Alpha virt. eigenvalues -- 2.87852 2.88819 2.90561 2.91818 2.93235 Alpha virt. eigenvalues -- 2.94061 2.94932 2.95808 2.98426 3.00505 Alpha virt. eigenvalues -- 3.02060 3.03387 3.04065 3.05250 3.05752 Alpha virt. eigenvalues -- 3.06175 3.07562 3.08183 3.10383 3.11562 Alpha virt. eigenvalues -- 3.13901 3.14683 3.16522 3.20248 3.22367 Alpha virt. eigenvalues -- 3.22888 3.24499 3.25726 3.27356 3.28381 Alpha virt. eigenvalues -- 3.30675 3.31549 3.32411 3.32758 3.35721 Alpha virt. eigenvalues -- 3.37245 3.37495 3.40013 3.42105 3.44464 Alpha virt. eigenvalues -- 3.46300 3.47761 3.48361 3.49669 3.51031 Alpha virt. eigenvalues -- 3.51513 3.52747 3.53480 3.53614 3.55030 Alpha virt. eigenvalues -- 3.55730 3.59603 3.61862 3.64182 3.66103 Alpha virt. eigenvalues -- 3.68452 3.69437 3.71283 3.72670 3.73319 Alpha virt. eigenvalues -- 3.74819 3.78335 3.80530 3.85263 3.86875 Alpha virt. eigenvalues -- 3.88499 3.90268 3.90528 3.91904 3.92493 Alpha virt. eigenvalues -- 3.95566 3.96981 3.98441 3.98669 4.01001 Alpha virt. eigenvalues -- 4.01716 4.03698 4.07021 4.09162 4.09223 Alpha virt. eigenvalues -- 4.09708 4.11806 4.12012 4.13286 4.13453 Alpha virt. eigenvalues -- 4.16294 4.17582 4.18890 4.21103 4.21483 Alpha virt. eigenvalues -- 4.23735 4.25421 4.28381 4.28836 4.34378 Alpha virt. eigenvalues -- 4.35316 4.36890 4.37161 4.42686 4.45136 Alpha virt. eigenvalues -- 4.47651 4.51521 4.54188 4.60561 4.61648 Alpha virt. eigenvalues -- 4.63756 4.65567 4.65870 4.67774 4.68423 Alpha virt. eigenvalues -- 4.71561 4.75744 4.77396 4.82171 4.82785 Alpha virt. eigenvalues -- 4.90279 4.91835 4.95962 4.97305 5.00817 Alpha virt. eigenvalues -- 5.04852 5.06216 5.09201 5.09828 5.12592 Alpha virt. eigenvalues -- 5.15871 5.19187 5.22418 5.23546 5.26752 Alpha virt. eigenvalues -- 5.28225 5.30421 5.31173 5.34657 5.35228 Alpha virt. eigenvalues -- 5.38171 5.40085 5.40425 5.45953 5.48766 Alpha virt. eigenvalues -- 5.51320 5.51691 5.56660 5.58712 5.60026 Alpha virt. eigenvalues -- 5.63629 5.67499 5.68858 5.69388 5.73133 Alpha virt. eigenvalues -- 5.86371 5.93901 6.12203 6.20407 6.27192 Alpha virt. eigenvalues -- 6.40719 6.45715 6.54542 6.67083 6.74063 Alpha virt. eigenvalues -- 6.80902 6.82781 6.84476 6.86716 6.93684 Alpha virt. eigenvalues -- 7.12533 7.22105 7.26768 7.53658 7.66845 Alpha virt. eigenvalues -- 23.18811 23.61135 23.71847 23.79448 23.90317 Alpha virt. eigenvalues -- 44.37526 44.59452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.695338 0.002138 -0.074517 -0.004631 -0.002688 -0.025338 2 C 0.002138 5.592926 0.029695 -0.150441 -0.048450 0.021395 3 C -0.074517 0.029695 5.691374 0.493945 0.468460 0.041785 4 H -0.004631 -0.150441 0.493945 0.585973 -0.053983 0.000414 5 H -0.002688 -0.048450 0.468460 -0.053983 0.522646 -0.005924 6 C -0.025338 0.021395 0.041785 0.000414 -0.005924 4.880532 7 O -0.000797 -0.019892 0.026058 0.025340 0.000050 0.156216 8 H 0.054269 0.015775 -0.061370 -0.014541 0.004057 -0.024135 9 C -0.000946 0.002841 0.000422 -0.002484 -0.000342 0.044152 10 H 0.000007 0.000389 0.000073 -0.000309 -0.000017 -0.086129 11 H 0.000139 0.000017 -0.000655 -0.000269 0.000040 -0.020003 12 H -0.000057 -0.000286 0.000439 0.000077 0.000008 -0.017734 13 C -0.034131 -0.047862 -0.074428 0.000881 -0.005299 0.001939 14 H 0.003836 -0.053101 0.013159 0.000649 -0.001414 0.002091 15 H 0.008561 -0.021540 -0.038212 0.001943 -0.012880 -0.000061 16 H -0.008989 -0.051200 -0.008958 -0.000370 -0.000131 -0.000235 17 H 0.022422 0.014503 -0.055575 -0.014905 0.002464 0.316057 7 8 9 10 11 12 1 O -0.000797 0.054269 -0.000946 0.000007 0.000139 -0.000057 2 C -0.019892 0.015775 0.002841 0.000389 0.000017 -0.000286 3 C 0.026058 -0.061370 0.000422 0.000073 -0.000655 0.000439 4 H 0.025340 -0.014541 -0.002484 -0.000309 -0.000269 0.000077 5 H 0.000050 0.004057 -0.000342 -0.000017 0.000040 0.000008 6 C 0.156216 -0.024135 0.044152 -0.086129 -0.020003 -0.017734 7 O 8.709009 -0.127997 -0.084507 0.021450 -0.004309 -0.009934 8 H -0.127997 0.687041 0.005092 -0.001384 0.000636 0.000644 9 C -0.084507 0.005092 5.855662 0.426633 0.402202 0.397663 10 H 0.021450 -0.001384 0.426633 0.393302 -0.000825 0.009220 11 H -0.004309 0.000636 0.402202 -0.000825 0.366324 0.013578 12 H -0.009934 0.000644 0.397663 0.009220 0.013578 0.347830 13 C -0.003666 -0.024583 0.000177 0.000006 0.000001 -0.000009 14 H 0.000411 -0.004092 0.000019 0.000001 -0.000005 0.000001 15 H 0.000050 -0.005527 -0.000011 -0.000000 0.000000 -0.000000 16 H -0.000087 0.006712 0.000003 0.000000 0.000000 -0.000000 17 H -0.047813 0.023935 -0.076337 0.003399 -0.006833 -0.012307 13 14 15 16 17 1 O -0.034131 0.003836 0.008561 -0.008989 0.022422 2 C -0.047862 -0.053101 -0.021540 -0.051200 0.014503 3 C -0.074428 0.013159 -0.038212 -0.008958 -0.055575 4 H 0.000881 0.000649 0.001943 -0.000370 -0.014905 5 H -0.005299 -0.001414 -0.012880 -0.000131 0.002464 6 C 0.001939 0.002091 -0.000061 -0.000235 0.316057 7 O -0.003666 0.000411 0.000050 -0.000087 -0.047813 8 H -0.024583 -0.004092 -0.005527 0.006712 0.023935 9 C 0.000177 0.000019 -0.000011 0.000003 -0.076337 10 H 0.000006 0.000001 -0.000000 0.000000 0.003399 11 H 0.000001 -0.000005 0.000000 0.000000 -0.006833 12 H -0.000009 0.000001 -0.000000 -0.000000 -0.012307 13 C 6.028470 0.413976 0.412610 0.420408 -0.000961 14 H 0.413976 0.361327 0.010978 0.013174 -0.002010 15 H 0.412610 0.010978 0.362838 0.014026 -0.000174 16 H 0.420408 0.013174 0.014026 0.351989 0.000395 17 H -0.000961 -0.002010 -0.000174 0.000395 0.736411 Mulliken charges: 1 1 O -0.634615 2 C 0.713094 3 C -0.451694 4 H 0.132712 5 H 0.133404 6 C 0.714978 7 O -0.639583 8 H 0.465470 9 C -0.970239 10 H 0.234185 11 H 0.249961 12 H 0.270867 13 C -1.087529 14 H 0.241000 15 H 0.267400 16 H 0.263262 17 H 0.097328 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.169145 2 C 0.713094 3 C -0.185578 6 C 0.812306 7 O -0.639583 9 C -0.215226 13 C -0.315867 APT charges: 1 1 O -0.662192 2 C 0.795031 3 C -0.901399 4 H 0.237813 5 H 0.512158 6 C 0.682242 7 O -0.580961 8 H 0.622457 9 C -2.035294 10 H 0.666263 11 H 0.415329 12 H 0.599184 13 C -2.167739 14 H 0.329581 15 H 0.617946 16 H 0.655965 17 H 0.213617 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.039735 2 C 0.795031 3 C -0.151427 6 C 0.895859 7 O -0.580961 9 C -0.354519 13 C -0.564248 Electronic spatial extent (au): = 1308.7987 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1261 Y= -2.7875 Z= 1.3685 Tot= 4.4063 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.7805 YY= -48.4117 ZZ= -44.8052 XY= -0.0919 XZ= -2.1936 YZ= 0.7748 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.2187 YY= -6.4126 ZZ= -2.8061 XY= -0.0919 XZ= -2.1936 YZ= 0.7748 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.7358 YYY= -36.7866 ZZZ= 13.4351 XYY= -0.5584 XXY= -18.7198 XXZ= 12.5184 XZZ= -7.5817 YZZ= -12.1663 YYZ= 1.6550 XYZ= -2.8900 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1232.6337 YYYY= -220.5975 ZZZZ= -159.0528 XXXY= 60.2666 XXXZ= 6.4211 YYYX= 65.6574 YYYZ= -9.5089 ZZZX= 18.6628 ZZZY= -12.8520 XXYY= -267.0409 XXZZ= -254.8974 YYZZ= -62.1513 XXYZ= 0.8826 YYXZ= -2.4047 ZZXY= 18.9768 N-N= 2.910119639543D+02 E-N=-1.392557981246D+03 KE= 3.453043424894D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.667 5.009 86.127 4.357 3.720 83.620 This type of calculation cannot be archived. TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 39 days 17 hours 53 minutes 13.8 seconds. Elapsed time: 0 days 15 hours 56 minutes 1.6 seconds. File lengths (MBytes): RWF= 352 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 18 01:53:47 2019.