Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g16-a03/l1.exe "/home/rzepa/ax3-run/10049067/Gau-1055579.inp" -scrdir="/home/rzepa/ax3-run/10049067/" Entering Link 1 = /apps/gaussian/g16-a03/l1.exe PID= 1055580. 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 2-Aug-2018 ****************************************** %nprocshared=64 Will use up to 64 processors via shared memory. %mem=880000MB %NoSave %Chk=chk.chk %rwf=/scratch2/pbs.525555.ax4-login/rwf ---------------------------------------------------------------------- # IRC=(maxpoints=150,recalc=5,calcfc,maxcycle=40,tight,cartesian,lqa,s tepsize=10) pop(always) wb97xd/6-311g(d,p) scrf=(cpcm,solvent=p-xylene ) pop=always integral=(acc2e=14,grid=ultrafine) scf=conver=10 ---------------------------------------------------------------------- 1/6=40,7=10,10=4,18=10,26=6,38=1,39=10,42=150,44=1,45=2,71=5,172=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=4,6=6,7=101,11=2,25=1,27=14,30=1,70=2101,71=2,72=170,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=10,38=5,53=170,87=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=150,44=1,45=2,71=5/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=4,6=6,7=101,11=2,25=1,27=14,30=1,70=2105,71=2,72=170,74=-58,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=10,38=5,53=170,87=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; 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=150,44=1,45=2,71=5/23(-8); 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.46234 -1.00035 -0.12899 O -1.80689 0.55649 -1.08907 H -0.76822 1.27143 -1.01891 H -1.91598 0.24755 -1.99156 C -2.87068 -1.52667 -0.09931 H -3.17186 -1.80032 -1.10917 H -2.88819 -2.42211 0.52786 H -3.567 -0.79157 0.29724 C 2.39169 -0.52424 0.0771 N -0.93181 -0.53931 1.03463 H 0.05477 -0.26846 0.98737 C -1.73268 0.24738 1.95358 H -1.07458 0.63203 2.73263 H -2.22155 1.09191 1.45414 H -2.49922 -0.36385 2.43552 O -0.66945 -1.66844 -0.93776 H 0.31912 -1.43546 -0.82961 C 3.87752 -0.73353 0.30574 H 4.35386 0.19511 0.62049 H 4.00107 -1.46588 1.10899 H 4.35523 -1.12871 -0.59057 O 1.82721 -1.25292 -0.77379 O 1.80985 0.3542 0.77324 H 0.67021 2.20009 -1.70797 N 0.21235 1.98385 -0.8284 H 0.8766 1.43109 -0.25363 C -0.18441 3.21075 -0.1211 H -0.91991 3.75468 -0.71392 H -0.64156 2.93066 0.82788 H 0.67311 3.85543 0.07669 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 = 150 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 6 0 -1.462336 -1.000354 -0.128992 2 8 0 -1.806888 0.556488 -1.089074 3 1 0 -0.768217 1.271434 -1.018910 4 1 0 -1.915981 0.247550 -1.991563 5 6 0 -2.870684 -1.526670 -0.099314 6 1 0 -3.171858 -1.800323 -1.109173 7 1 0 -2.888186 -2.422112 0.527858 8 1 0 -3.567005 -0.791572 0.297239 9 6 0 2.391686 -0.524244 0.077095 10 7 0 -0.931812 -0.539312 1.034629 11 1 0 0.054774 -0.268457 0.987367 12 6 0 -1.732684 0.247385 1.953582 13 1 0 -1.074581 0.632033 2.732632 14 1 0 -2.221553 1.091911 1.454142 15 1 0 -2.499215 -0.363850 2.435520 16 8 0 -0.669454 -1.668443 -0.937764 17 1 0 0.319116 -1.435460 -0.829609 18 6 0 3.877516 -0.733526 0.305743 19 1 0 4.353865 0.195111 0.620493 20 1 0 4.001074 -1.465883 1.108995 21 1 0 4.355226 -1.128713 -0.590574 22 8 0 1.827213 -1.252923 -0.773794 23 8 0 1.809851 0.354195 0.773238 24 1 0 0.670208 2.200093 -1.707967 25 7 0 0.212348 1.983851 -0.828399 26 1 0 0.876605 1.431093 -0.253632 27 6 0 -0.184406 3.210754 -0.121101 28 1 0 -0.919907 3.754677 -0.713922 29 1 0 -0.641564 2.930660 0.827875 30 1 0 0.673114 3.855427 0.076692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.861243 0.000000 3 H 2.536686 1.262897 0.000000 4 H 2.287406 0.960120 1.819824 0.000000 5 C 1.503772 2.539848 3.618758 2.764040 0.000000 6 H 2.126774 2.723620 3.901452 2.559223 1.088764 7 H 2.117994 3.557489 4.530899 3.797336 1.093375 8 H 2.157520 2.614793 3.717722 3.007369 1.087422 9 C 3.888784 4.489538 3.796139 4.840560 5.359899 10 N 1.359422 2.544926 2.742733 3.278045 2.453553 11 H 2.020781 2.908251 2.659648 3.608901 3.364859 12 C 2.442756 3.059217 3.288553 3.949401 2.942226 13 H 3.317217 3.891968 3.817952 4.813917 3.988219 14 H 2.731354 2.631838 2.874090 3.560787 3.113127 15 H 2.838482 3.707978 4.195664 4.506999 2.813453 16 O 1.314959 2.503391 2.942655 2.517013 2.359769 17 H 1.963098 2.924905 2.923252 3.029575 3.273603 18 C 5.364160 5.993504 5.230430 6.309099 6.806713 19 H 5.984902 6.403755 5.484690 6.792390 7.461685 20 H 5.621226 6.530996 5.896356 6.896438 6.977446 21 H 5.837256 6.407811 5.673962 6.571523 7.253514 22 O 3.361651 4.071862 3.628873 4.212587 4.753956 23 O 3.654591 4.073073 3.271017 4.640833 5.119219 24 H 4.157375 3.036523 1.845609 3.252880 5.386505 25 N 3.492738 2.486490 1.226923 2.982865 4.728679 26 H 3.376109 2.943473 1.821148 3.495672 4.776436 27 C 4.400750 3.257998 2.215369 3.908653 5.446076 28 H 4.821482 3.340043 2.506496 3.863220 5.663558 29 H 4.128212 3.266400 2.485898 4.095419 5.069166 30 H 5.308583 4.288638 3.155122 4.898762 6.446429 6 7 8 9 10 6 H 0.000000 7 H 1.773968 0.000000 8 H 1.775307 1.781191 0.000000 9 C 5.829977 5.628690 5.968746 0.000000 10 N 3.347213 2.762092 2.748021 3.458719 0.000000 11 H 4.141648 3.675648 3.723870 2.520949 1.024181 12 C 3.955350 3.239458 2.680976 4.596417 1.450781 13 H 5.007433 4.180669 3.764301 4.517063 2.067764 14 H 3.979784 3.694693 2.587696 5.078404 2.121394 15 H 3.883394 2.833181 2.428037 5.432201 2.109511 16 O 2.511732 2.763844 3.269547 3.421946 2.287816 17 H 3.521105 3.619805 4.097111 2.438847 2.417289 18 C 7.268680 6.976774 7.444752 1.517817 4.868123 19 H 7.975588 7.701022 7.988630 2.159374 5.352501 20 H 7.515522 6.979541 7.641299 2.131110 5.019704 21 H 7.574760 7.442499 7.978948 2.160244 5.562504 22 O 5.040123 5.029542 5.518836 1.254439 3.375182 23 O 5.744810 5.462568 5.518146 1.262854 2.895410 24 H 5.578831 6.247069 5.561015 3.684012 4.194358 25 N 5.084453 5.555651 4.822193 3.443831 3.338611 26 H 5.250148 5.443489 4.998937 2.495635 2.968583 27 C 5.917098 6.281780 5.256957 4.541557 3.994662 28 H 6.007123 6.600671 5.357047 5.468228 4.636368 29 H 5.704099 5.812873 4.763905 4.658394 3.488223 30 H 6.941008 7.231453 6.294589 4.704785 4.775685 11 12 13 14 15 11 H 0.000000 12 C 2.096347 0.000000 13 H 2.265452 1.089941 0.000000 14 H 2.692608 1.096201 1.778080 0.000000 15 H 2.937534 1.092448 1.763417 1.777481 0.000000 16 O 2.488091 3.627773 4.350646 3.968599 4.053274 17 H 2.175586 3.845518 4.348158 4.249485 4.444368 18 C 3.910787 5.928904 5.681355 6.469132 6.733150 19 H 4.339548 6.231046 5.841237 6.688448 7.111362 20 H 4.125761 6.043558 5.727104 6.736655 6.725169 21 H 4.660883 6.740106 6.605053 7.236439 7.531641 22 O 2.685592 4.728888 4.926306 5.182128 5.459683 23 O 1.874525 3.735530 3.498052 4.154524 4.674059 24 H 3.706390 4.795196 5.022153 4.425978 5.812705 25 N 2.897366 3.812858 4.020514 3.453899 4.849479 26 H 2.259194 3.616815 3.655597 3.553887 4.674347 27 C 3.659347 3.934848 3.947911 3.334794 4.967137 28 H 4.475488 4.480768 4.653339 3.672207 5.419914 29 H 3.277907 3.107688 3.016503 2.503911 4.109646 30 H 4.268266 4.725310 4.527552 4.232432 5.781872 16 17 18 19 20 16 O 0.000000 17 H 1.021396 0.000000 18 C 4.805759 3.800519 0.000000 19 H 5.579850 4.587020 1.090110 0.000000 20 H 5.103340 4.161240 1.093996 1.766917 0.000000 21 H 5.065497 4.054801 1.089846 1.794211 1.768514 22 O 2.536315 1.520129 2.374640 3.228747 2.883733 23 O 3.628436 2.827415 2.382629 2.553555 2.868253 24 H 4.165751 3.756597 4.790404 4.796979 5.698186 25 N 3.758828 3.420978 4.701475 4.738252 5.478011 26 H 3.530646 2.976520 3.742184 3.792503 4.473425 27 C 4.970792 4.726820 5.677917 5.499088 6.395492 28 H 5.433513 5.337235 6.648228 6.501064 7.402251 29 H 4.926460 4.767931 5.841315 5.699170 6.400211 30 H 5.774491 5.379608 5.601708 5.219345 6.360606 21 22 23 24 25 21 H 0.000000 22 O 2.537685 0.000000 23 O 3.246218 2.230793 0.000000 24 H 5.090076 3.759609 3.295831 0.000000 25 N 5.187297 3.617662 2.788016 1.014908 0.000000 26 H 4.332083 2.894507 1.756450 1.658027 1.037851 27 C 6.297590 4.939336 3.596781 2.066385 1.470706 28 H 7.189557 5.711944 4.607222 2.435841 2.104977 29 H 6.592300 5.114937 3.556767 2.947028 2.090181 30 H 6.232563 5.305705 3.746461 2.434162 2.129387 26 27 28 29 30 26 H 0.000000 27 C 2.076175 0.000000 28 H 2.972938 1.090069 0.000000 29 H 2.392320 1.089955 1.770203 0.000000 30 H 2.455181 1.090901 1.781274 1.774218 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9578387 0.5961229 0.4737504 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 836.6496281950 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 836.6285221622 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.88D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13777347. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 2133. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2138 1487. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 2133. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2142 1635. Error on total polarization charges = 0.00565 SCF Done: E(RwB97XD) = -649.903055628 A.U. after 17 cycles NFock= 17 Conv=0.69D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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= 2.2705, EpsInf= 2.2374) 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845792829. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 1.18D-01 7.28D-02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 2.95D-02 6.05D-02. 87 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 5.83D-04 3.85D-03. 87 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 5.83D-06 3.54D-04. 87 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 4.08D-08 2.53D-05. 87 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 2.19D-10 1.48D-06. 80 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 9.75D-13 1.05D-07. 14 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 4.42D-15 5.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 616 with 93 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 -- -19.24857 -19.21470 -19.19119 -19.18910 -14.46875 Alpha occ. eigenvalues -- -14.43354 -10.42510 -10.37595 -10.32441 -10.31009 Alpha occ. eigenvalues -- -10.28125 -10.26237 -1.17469 -1.14118 -1.07167 Alpha occ. eigenvalues -- -1.04758 -1.03088 -1.02054 -0.85223 -0.81283 Alpha occ. eigenvalues -- -0.79740 -0.79301 -0.69531 -0.65452 -0.63534 Alpha occ. eigenvalues -- -0.62305 -0.59498 -0.57800 -0.57441 -0.55723 Alpha occ. eigenvalues -- -0.52909 -0.52388 -0.52185 -0.51737 -0.51175 Alpha occ. eigenvalues -- -0.50623 -0.48591 -0.48302 -0.48056 -0.46807 Alpha occ. eigenvalues -- -0.46589 -0.46281 -0.44379 -0.43266 -0.37041 Alpha occ. eigenvalues -- -0.36415 -0.34621 -0.33863 -0.33050 -0.32451 Alpha virt. eigenvalues -- 0.10248 0.11570 0.11941 0.13386 0.13900 Alpha virt. eigenvalues -- 0.15121 0.16693 0.17152 0.17907 0.18591 Alpha virt. eigenvalues -- 0.19735 0.20678 0.20911 0.21376 0.22010 Alpha virt. eigenvalues -- 0.23198 0.23961 0.24564 0.26286 0.27403 Alpha virt. eigenvalues -- 0.29110 0.30695 0.31495 0.33963 0.35509 Alpha virt. eigenvalues -- 0.36577 0.37752 0.38252 0.39387 0.40370 Alpha virt. eigenvalues -- 0.40504 0.41121 0.41908 0.42100 0.43837 Alpha virt. eigenvalues -- 0.45450 0.46969 0.48083 0.48489 0.51114 Alpha virt. eigenvalues -- 0.51348 0.52472 0.54567 0.55847 0.57041 Alpha virt. eigenvalues -- 0.58363 0.59709 0.60861 0.62382 0.62739 Alpha virt. eigenvalues -- 0.63458 0.64868 0.65498 0.66316 0.67143 Alpha virt. eigenvalues -- 0.67319 0.67764 0.67890 0.68460 0.69419 Alpha virt. eigenvalues -- 0.69855 0.71082 0.72239 0.75356 0.75733 Alpha virt. eigenvalues -- 0.77644 0.78328 0.80067 0.83713 0.84811 Alpha virt. eigenvalues -- 0.86814 0.87050 0.88050 0.89681 0.93037 Alpha virt. eigenvalues -- 0.93731 0.94547 0.96747 1.00925 1.02270 Alpha virt. eigenvalues -- 1.04464 1.06854 1.07917 1.11178 1.12450 Alpha virt. eigenvalues -- 1.13549 1.15444 1.17465 1.21461 1.22688 Alpha virt. eigenvalues -- 1.23479 1.25631 1.25684 1.27601 1.32459 Alpha virt. eigenvalues -- 1.32969 1.33850 1.39308 1.39620 1.43549 Alpha virt. eigenvalues -- 1.45061 1.46248 1.47956 1.50042 1.51072 Alpha virt. eigenvalues -- 1.51469 1.52147 1.52320 1.53617 1.54815 Alpha virt. eigenvalues -- 1.56093 1.56889 1.57954 1.58534 1.59316 Alpha virt. eigenvalues -- 1.59531 1.60133 1.61543 1.61864 1.62693 Alpha virt. eigenvalues -- 1.63679 1.65590 1.66208 1.66656 1.67415 Alpha virt. eigenvalues -- 1.69426 1.71653 1.73400 1.74278 1.76351 Alpha virt. eigenvalues -- 1.77748 1.79686 1.81966 1.82081 1.84738 Alpha virt. eigenvalues -- 1.86855 1.87675 1.89616 1.89834 1.92338 Alpha virt. eigenvalues -- 1.92983 1.93296 1.95088 1.96155 1.98301 Alpha virt. eigenvalues -- 2.00876 2.01696 2.01933 2.06064 2.08485 Alpha virt. 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virt. eigenvalues -- 3.57267 3.62676 3.65766 3.73310 3.74663 Alpha virt. eigenvalues -- 3.84217 3.87111 3.88294 3.88431 3.89206 Alpha virt. eigenvalues -- 3.89364 3.91280 3.95527 3.96165 3.99334 Alpha virt. eigenvalues -- 4.03407 4.10744 4.14885 4.24628 4.28911 Alpha virt. eigenvalues -- 4.64300 4.81139 4.90965 4.95748 4.98231 Alpha virt. eigenvalues -- 5.02616 5.05500 5.11892 5.15244 5.18795 Alpha virt. eigenvalues -- 5.25935 5.45499 5.49855 5.68699 5.77854 Alpha virt. eigenvalues -- 5.93859 5.99669 23.84983 23.93374 23.99731 Alpha virt. eigenvalues -- 24.02914 24.06563 24.07070 35.66920 35.73608 Alpha virt. eigenvalues -- 50.05474 50.08575 50.11645 50.16397 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.704427 0.090028 -0.008725 -0.011233 0.342580 -0.023635 2 O 0.090028 8.276805 0.169954 0.295337 -0.039544 0.000101 3 H -0.008725 0.169954 0.349508 -0.013362 0.002772 -0.000226 4 H -0.011233 0.295337 -0.013362 0.443231 -0.002425 0.001112 5 C 0.342580 -0.039544 0.002772 -0.002425 4.916779 0.394987 6 H -0.023635 0.000101 -0.000226 0.001112 0.394987 0.519170 7 H -0.040781 0.004816 -0.000330 -0.000199 0.395559 -0.016031 8 H -0.022534 0.001709 -0.000083 -0.000188 0.397933 -0.019876 9 C 0.004257 -0.000339 0.000878 -0.000025 0.000082 -0.000003 10 N 0.384615 -0.052960 0.000738 0.004358 -0.072510 0.005526 11 H -0.031607 0.003517 0.000373 -0.000401 0.004008 -0.000127 12 C -0.057430 -0.003911 -0.000468 0.000102 -0.005353 0.000109 13 H 0.006069 -0.000095 -0.000101 0.000025 0.000085 0.000006 14 H -0.012968 0.015149 -0.001953 -0.000652 -0.003544 0.000189 15 H -0.005881 -0.000756 0.000131 0.000008 0.003982 -0.000046 16 O 0.384837 -0.050513 0.004681 0.007410 -0.057765 0.003290 17 H -0.035106 0.005271 0.000738 0.000064 0.002377 0.000207 18 C 0.000100 -0.000002 0.000044 -0.000000 0.000001 0.000000 19 H -0.000007 0.000000 -0.000013 0.000000 -0.000000 -0.000000 20 H 0.000004 0.000000 0.000000 -0.000000 0.000000 -0.000000 21 H -0.000016 0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 O 0.002020 -0.000074 0.000523 -0.000048 0.000012 0.000012 23 O 0.001327 -0.000030 -0.000387 -0.000021 0.000006 0.000004 24 H -0.000042 0.002782 -0.007136 -0.000205 -0.000006 -0.000000 25 N 0.001126 -0.113672 0.193146 0.007790 0.000039 0.000028 26 H 0.002055 0.001215 -0.010201 0.000157 0.000026 -0.000005 27 C 0.000030 0.006406 -0.022261 -0.000403 -0.000011 -0.000001 28 H 0.000015 0.001997 -0.004454 0.000129 0.000004 -0.000001 29 H 0.000182 0.000160 -0.003245 -0.000017 -0.000005 -0.000001 30 H -0.000022 -0.000200 0.003483 -0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.040781 -0.022534 0.004257 0.384615 -0.031607 -0.057430 2 O 0.004816 0.001709 -0.000339 -0.052960 0.003517 -0.003911 3 H -0.000330 -0.000083 0.000878 0.000738 0.000373 -0.000468 4 H -0.000199 -0.000188 -0.000025 0.004358 -0.000401 0.000102 5 C 0.395559 0.397933 0.000082 -0.072510 0.004008 -0.005353 6 H -0.016031 -0.019876 -0.000003 0.005526 -0.000127 0.000109 7 H 0.530735 -0.021058 -0.000003 0.002331 0.000022 -0.000812 8 H -0.021058 0.524122 0.000001 -0.003242 -0.000268 0.001693 9 C -0.000003 0.000001 4.535429 -0.001522 -0.008471 0.000388 10 N 0.002331 -0.003242 -0.001522 6.662912 0.343703 0.296555 11 H 0.000022 -0.000268 -0.008471 0.343703 0.418913 -0.032456 12 C -0.000812 0.001693 0.000388 0.296555 -0.032456 4.812757 13 H -0.000080 0.000494 0.000015 -0.020144 -0.010989 0.405763 14 H 0.000674 -0.000308 0.000014 -0.045992 0.003575 0.405085 15 H -0.000252 -0.001900 -0.000014 -0.035361 0.002907 0.413473 16 O 0.000673 0.003528 0.001821 -0.059205 -0.002945 0.003035 17 H -0.000283 -0.000170 -0.015296 0.000318 0.004957 -0.000427 18 C -0.000000 0.000000 0.327594 -0.000283 0.002384 0.000004 19 H -0.000000 -0.000000 -0.031307 0.000020 -0.000057 -0.000001 20 H 0.000000 -0.000000 -0.022255 0.000044 -0.000433 -0.000000 21 H -0.000000 -0.000000 -0.034065 0.000011 -0.000063 -0.000000 22 O 0.000009 0.000011 0.495100 0.000546 -0.002081 0.000047 23 O -0.000001 0.000002 0.449392 -0.027908 0.066291 -0.000366 24 H -0.000001 -0.000001 0.000536 -0.000001 0.000119 0.000009 25 N 0.000035 0.000004 0.000888 -0.000213 -0.000170 0.000326 26 H -0.000005 -0.000002 -0.011237 0.001625 -0.002171 -0.000423 27 C -0.000001 0.000018 0.000244 -0.000383 -0.000332 -0.000530 28 H -0.000001 0.000010 -0.000024 0.000076 -0.000063 -0.000077 29 H -0.000002 -0.000023 -0.000008 0.000468 0.000105 0.001266 30 H 0.000000 0.000001 0.000059 -0.000006 -0.000046 0.000017 13 14 15 16 17 18 1 C 0.006069 -0.012968 -0.005881 0.384837 -0.035106 0.000100 2 O -0.000095 0.015149 -0.000756 -0.050513 0.005271 -0.000002 3 H -0.000101 -0.001953 0.000131 0.004681 0.000738 0.000044 4 H 0.000025 -0.000652 0.000008 0.007410 0.000064 -0.000000 5 C 0.000085 -0.003544 0.003982 -0.057765 0.002377 0.000001 6 H 0.000006 0.000189 -0.000046 0.003290 0.000207 0.000000 7 H -0.000080 0.000674 -0.000252 0.000673 -0.000283 -0.000000 8 H 0.000494 -0.000308 -0.001900 0.003528 -0.000170 0.000000 9 C 0.000015 0.000014 -0.000014 0.001821 -0.015296 0.327594 10 N -0.020144 -0.045992 -0.035361 -0.059205 0.000318 -0.000283 11 H -0.010989 0.003575 0.002907 -0.002945 0.004957 0.002384 12 C 0.405763 0.405085 0.413473 0.003035 -0.000427 0.000004 13 H 0.525892 -0.026935 -0.021284 -0.000174 0.000009 0.000004 14 H -0.026935 0.580065 -0.039782 0.000117 0.000061 -0.000002 15 H -0.021284 -0.039782 0.545358 0.000002 -0.000060 -0.000000 16 O -0.000174 0.000117 0.000002 7.877371 0.296697 -0.000160 17 H 0.000009 0.000061 -0.000060 0.296697 0.335942 0.002530 18 C 0.000004 -0.000002 -0.000000 -0.000160 0.002530 5.008162 19 H -0.000001 0.000000 0.000000 0.000009 -0.000181 0.383531 20 H -0.000001 0.000000 0.000000 0.000016 -0.000172 0.391304 21 H -0.000000 0.000000 0.000000 0.000019 0.000015 0.388138 22 O 0.000014 -0.000011 -0.000001 -0.045527 0.105201 -0.090530 23 O 0.001171 -0.000174 -0.000082 -0.000154 0.001422 -0.085888 24 H 0.000001 -0.000038 0.000001 -0.000082 0.000132 0.000032 25 N 0.000010 0.000567 0.000001 -0.000486 -0.000185 -0.000264 26 H 0.000090 -0.000674 0.000064 -0.000325 0.001070 0.001092 27 C 0.000042 0.000887 0.000034 0.000012 -0.000034 0.000018 28 H 0.000007 0.000030 -0.000002 0.000006 -0.000012 -0.000001 29 H 0.000525 -0.000822 0.000132 -0.000014 0.000026 0.000007 30 H -0.000013 0.000161 -0.000003 0.000001 -0.000010 -0.000012 19 20 21 22 23 24 1 C -0.000007 0.000004 -0.000016 0.002020 0.001327 -0.000042 2 O 0.000000 0.000000 0.000000 -0.000074 -0.000030 0.002782 3 H -0.000013 0.000000 -0.000000 0.000523 -0.000387 -0.007136 4 H 0.000000 -0.000000 0.000000 -0.000048 -0.000021 -0.000205 5 C -0.000000 0.000000 -0.000000 0.000012 0.000006 -0.000006 6 H -0.000000 -0.000000 -0.000000 0.000012 0.000004 -0.000000 7 H -0.000000 0.000000 -0.000000 0.000009 -0.000001 -0.000001 8 H -0.000000 -0.000000 -0.000000 0.000011 0.000002 -0.000001 9 C -0.031307 -0.022255 -0.034065 0.495100 0.449392 0.000536 10 N 0.000020 0.000044 0.000011 0.000546 -0.027908 -0.000001 11 H -0.000057 -0.000433 -0.000063 -0.002081 0.066291 0.000119 12 C -0.000001 -0.000000 -0.000000 0.000047 -0.000366 0.000009 13 H -0.000001 -0.000001 -0.000000 0.000014 0.001171 0.000001 14 H 0.000000 0.000000 0.000000 -0.000011 -0.000174 -0.000038 15 H 0.000000 0.000000 0.000000 -0.000001 -0.000082 0.000001 16 O 0.000009 0.000016 0.000019 -0.045527 -0.000154 -0.000082 17 H -0.000181 -0.000172 0.000015 0.105201 0.001422 0.000132 18 C 0.383531 0.391304 0.388138 -0.090530 -0.085888 0.000032 19 H 0.551177 -0.018664 -0.020939 0.004168 0.009205 -0.000021 20 H -0.018664 0.528666 -0.017888 0.000602 0.000935 -0.000001 21 H -0.020939 -0.017888 0.543001 0.009429 0.003982 -0.000002 22 O 0.004168 0.000602 0.009429 8.124082 -0.098143 0.000200 23 O 0.009205 0.000935 0.003982 -0.098143 8.184744 0.000081 24 H -0.000021 -0.000001 -0.000002 0.000200 0.000081 0.437427 25 N -0.000004 -0.000003 0.000051 0.000826 -0.035457 0.360676 26 H 0.000127 0.000088 -0.000399 0.001419 0.069397 -0.018202 27 C -0.000000 -0.000000 -0.000002 0.000009 0.001241 -0.029174 28 H 0.000000 -0.000000 0.000000 -0.000001 -0.000056 -0.004831 29 H -0.000001 -0.000000 -0.000000 -0.000005 0.000608 0.006806 30 H 0.000016 0.000000 0.000000 -0.000003 0.000299 -0.005278 25 26 27 28 29 30 1 C 0.001126 0.002055 0.000030 0.000015 0.000182 -0.000022 2 O -0.113672 0.001215 0.006406 0.001997 0.000160 -0.000200 3 H 0.193146 -0.010201 -0.022261 -0.004454 -0.003245 0.003483 4 H 0.007790 0.000157 -0.000403 0.000129 -0.000017 -0.000000 5 C 0.000039 0.000026 -0.000011 0.000004 -0.000005 0.000000 6 H 0.000028 -0.000005 -0.000001 -0.000001 -0.000001 0.000000 7 H 0.000035 -0.000005 -0.000001 -0.000001 -0.000002 0.000000 8 H 0.000004 -0.000002 0.000018 0.000010 -0.000023 0.000001 9 C 0.000888 -0.011237 0.000244 -0.000024 -0.000008 0.000059 10 N -0.000213 0.001625 -0.000383 0.000076 0.000468 -0.000006 11 H -0.000170 -0.002171 -0.000332 -0.000063 0.000105 -0.000046 12 C 0.000326 -0.000423 -0.000530 -0.000077 0.001266 0.000017 13 H 0.000010 0.000090 0.000042 0.000007 0.000525 -0.000013 14 H 0.000567 -0.000674 0.000887 0.000030 -0.000822 0.000161 15 H 0.000001 0.000064 0.000034 -0.000002 0.000132 -0.000003 16 O -0.000486 -0.000325 0.000012 0.000006 -0.000014 0.000001 17 H -0.000185 0.001070 -0.000034 -0.000012 0.000026 -0.000010 18 C -0.000264 0.001092 0.000018 -0.000001 0.000007 -0.000012 19 H -0.000004 0.000127 -0.000000 0.000000 -0.000001 0.000016 20 H -0.000003 0.000088 -0.000000 -0.000000 -0.000000 0.000000 21 H 0.000051 -0.000399 -0.000002 0.000000 -0.000000 0.000000 22 O 0.000826 0.001419 0.000009 -0.000001 -0.000005 -0.000003 23 O -0.035457 0.069397 0.001241 -0.000056 0.000608 0.000299 24 H 0.360676 -0.018202 -0.029174 -0.004831 0.006806 -0.005278 25 N 6.563847 0.317566 0.267157 -0.027677 -0.030313 -0.024588 26 H 0.317566 0.406703 -0.031761 0.006797 -0.005509 -0.006124 27 C 0.267157 -0.031761 4.811390 0.410102 0.408729 0.411798 28 H -0.027677 0.006797 0.410102 0.522829 -0.022967 -0.025105 29 H -0.030313 -0.005509 0.408729 -0.022967 0.519320 -0.025055 30 H -0.024588 -0.006124 0.411798 -0.025105 -0.025055 0.526395 Mulliken charges: 1 1 C 0.326314 2 O -0.613154 3 H 0.345977 4 H 0.269455 5 C -0.280068 6 H 0.135214 7 H 0.144985 8 H 0.140125 9 C 0.307870 10 N -0.384115 11 H 0.241803 12 C -0.238376 13 H 0.139595 14 H 0.127281 15 H 0.139331 16 O -0.366172 17 H 0.294900 18 C -0.327805 19 H 0.122943 20 H 0.137757 21 H 0.128731 22 O -0.507805 23 O -0.541440 24 H 0.256219 25 N -0.481049 26 H 0.277549 27 C -0.233223 28 H 0.143268 29 H 0.149656 30 H 0.144234 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.326314 2 O -0.343699 5 C 0.140256 9 C 0.307870 10 N -0.142312 12 C 0.167831 16 O -0.071273 18 C 0.061626 22 O -0.507805 23 O -0.541440 25 N 0.398696 27 C 0.203935 APT charges: 1 1 C 0.198312 2 O -0.871928 3 H 0.248318 4 H 0.592202 5 C -1.271312 6 H 0.506590 7 H 0.484608 8 H 0.429900 9 C 0.265966 10 N -0.228466 11 H 0.170259 12 C -1.183437 13 H 0.382437 14 H 0.295208 15 H 0.604230 16 O -0.195068 17 H 0.178329 18 C -1.327716 19 H 0.445450 20 H 0.482241 21 H 0.534257 22 O -0.458133 23 O -0.611778 24 H 0.673806 25 N -0.667148 26 H 0.193856 27 C -1.240520 28 H 0.599543 29 H 0.183688 30 H 0.586306 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.198312 2 O -0.279727 5 C 0.149786 9 C 0.265966 10 N -0.058207 12 C 0.098437 16 O -0.016739 18 C 0.134232 22 O -0.458133 23 O -0.611778 25 N 0.448832 27 C 0.129018 Electronic spatial extent (au): = 2689.9126 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8463 Y= 5.1637 Z= -0.4494 Tot= 5.9133 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.4759 YY= -68.6955 ZZ= -70.6839 XY= 4.6199 XZ= -2.0189 YZ= -7.1477 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5241 YY= 2.2562 ZZ= 0.2679 XY= 4.6199 XZ= -2.0189 YZ= -7.1477 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3741 YYY= 45.2319 ZZZ= -18.5448 XYY= -2.6479 XXY= -10.1509 XXZ= -0.0029 XZZ= -13.1848 YZZ= 12.3076 YYZ= -3.8719 XYZ= -10.8542 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1887.0171 YYYY= -969.0560 ZZZZ= -429.5387 XXXY= 22.1880 XXXZ= 5.1280 YYYX= 12.8050 YYYZ= -36.3734 ZZZX= 14.3247 ZZZY= -15.1137 XXYY= -491.2597 XXZZ= -386.4192 YYZZ= -247.1677 XXYZ= -13.0394 YYXZ= 2.0356 ZZXY= 2.3257 N-N= 8.366285221622D+02 E-N=-3.197621210182D+03 KE= 6.476728667073D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 110.398 -0.111 108.936 2.608 7.768 109.662 D2PCM: C-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 6 0.000000154 0.000000077 -0.000001122 2 8 0.000000997 0.000000319 -0.000001409 3 1 0.000000384 0.000000263 -0.000000281 4 1 0.000000600 0.000000212 -0.000000461 5 6 0.000000051 0.000000216 -0.000002314 6 1 0.000000324 0.000000176 -0.000001029 7 1 -0.000000209 0.000000081 -0.000001051 8 1 -0.000000033 0.000000045 -0.000001102 9 6 -0.000000299 -0.000000299 0.000001828 10 7 -0.000000857 -0.000000190 -0.000000815 11 1 -0.000000365 -0.000000167 0.000000062 12 6 -0.000001336 -0.000000241 -0.000001172 13 1 -0.000000813 -0.000000189 -0.000000311 14 1 -0.000000366 -0.000000093 -0.000000571 15 1 -0.000000695 -0.000000105 -0.000000809 16 8 0.000000726 0.000000293 -0.000000782 17 1 0.000000134 0.000000086 0.000000007 18 6 0.000002540 -0.000001429 0.000003771 19 1 -0.000001405 -0.000003273 -0.000000111 20 1 -0.000000646 0.000003026 -0.000002028 21 1 -0.000001082 0.000001134 0.000004560 22 8 0.000000688 0.000000262 0.000001429 23 8 -0.000000485 -0.000000396 0.000001412 24 1 0.000000513 0.000000067 0.000000468 25 7 0.000000750 0.000000179 0.000000618 26 1 0.000000114 0.000000030 0.000000315 27 6 0.000000285 -0.000000041 0.000000434 28 1 0.000000388 0.000000015 0.000000046 29 1 -0.000000109 -0.000000010 -0.000000053 30 1 0.000000052 -0.000000047 0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004560 RMS 0.000001084 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 6 0 -1.325918 -1.253040 -0.215400 2 8 0 -1.676424 0.345202 -1.199857 3 1 0 -0.667787 1.019293 -1.127498 4 1 0 -1.782257 0.021152 -2.096966 5 6 0 -2.739366 -1.761750 -0.198803 6 1 0 -3.038813 -2.033957 -1.209516 7 1 0 -2.761843 -2.657925 0.427409 8 1 0 -3.434230 -1.024948 0.196784 9 6 0 2.520845 -0.760198 -0.022247 10 7 0 -0.800361 -0.773577 0.934458 11 1 0 0.187470 -0.503806 0.887586 12 6 0 -1.602728 0.012178 1.853613 13 1 0 -0.944444 0.397243 2.632007 14 1 0 -2.090562 0.855782 1.352170 15 1 0 -2.368861 -0.599446 2.334907 16 8 0 -0.538013 -1.902594 -1.035385 17 1 0 0.454365 -1.669782 -0.929450 18 6 0 4.007210 -0.968475 0.204292 19 1 0 4.483322 -0.039721 0.519333 20 1 0 4.131173 -1.700517 1.007907 21 1 0 4.485307 -1.363501 -0.691773 22 8 0 1.954991 -1.488819 -0.873952 23 8 0 1.939107 0.114242 0.677102 24 1 0 0.803373 1.968248 -1.808676 25 7 0 0.346135 1.751995 -0.929484 26 1 0 1.007688 1.200037 -0.355917 27 6 0 -0.052186 2.976331 -0.222437 28 1 0 -0.789244 3.519998 -0.814333 29 1 0 -0.510787 2.696301 0.726488 30 1 0 0.802835 3.624054 -0.022363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.909552 0.000000 3 H 2.535460 1.215312 0.000000 4 H 2.317779 0.959695 1.782750 0.000000 5 C 1.502297 2.563436 3.590002 2.774495 0.000000 6 H 2.128875 2.741640 3.866629 2.567094 1.088718 7 H 2.109215 3.583979 4.508297 3.809136 1.093516 8 H 2.160301 2.630171 3.685899 3.014072 1.087291 9 C 3.883013 4.497305 3.815173 4.840626 5.357621 10 N 1.352135 2.564071 2.735621 3.284090 2.453672 11 H 2.016995 2.924438 2.666807 3.614271 3.365862 12 C 2.440945 3.072461 3.282593 3.954667 2.941289 13 H 3.313107 3.901498 3.820649 4.817319 3.987039 14 H 2.736619 2.635345 2.863525 3.562050 3.110938 15 H 2.831780 3.723760 4.183565 4.513396 2.812101 16 O 1.309615 2.524999 2.926218 2.525053 2.359165 17 H 1.962893 2.945088 2.920543 3.037240 3.277532 18 C 5.357180 6.000091 5.251713 6.308176 6.805003 19 H 5.979903 6.406736 5.510671 6.790155 7.459781 20 H 5.610397 6.541206 5.915010 6.897321 6.975973 21 H 5.831764 6.414418 5.694027 6.570707 7.252415 22 O 3.354646 4.081302 3.637840 4.212220 4.750506 23 O 3.650535 4.080244 3.297211 4.642486 5.116118 24 H 4.177212 3.025613 1.878518 3.249581 5.390323 25 N 3.512251 2.478490 1.266531 2.981423 4.732929 26 H 3.388665 2.940653 1.853436 3.493539 4.778837 27 C 4.417015 3.242891 2.242342 3.903856 5.447101 28 H 4.840313 3.318893 2.523163 3.856572 5.663808 29 H 4.141121 3.255332 2.504849 4.092060 5.069216 30 H 5.324931 4.275990 3.188860 4.895669 6.448659 6 7 8 9 10 6 H 0.000000 7 H 1.773577 0.000000 8 H 1.775424 1.780985 0.000000 9 C 5.825965 5.631195 5.964980 0.000000 10 N 3.346020 2.766817 2.746747 3.456280 0.000000 11 H 4.141026 3.681092 3.723641 2.517573 1.025077 12 C 3.953703 3.241459 2.678640 4.595571 1.451223 13 H 5.005438 4.182970 3.761911 4.515857 2.067184 14 H 3.976431 3.694853 2.584087 5.075972 2.119885 15 H 3.881957 2.833782 2.426445 5.430584 2.109922 16 O 2.510294 2.766896 3.267502 3.418791 2.285561 17 H 3.523258 3.627876 4.099436 2.433250 2.419023 18 C 7.265022 6.980265 7.441658 1.517887 4.866607 19 H 7.971726 7.704275 7.985132 2.159562 5.350531 20 H 7.512446 6.983357 7.638693 2.130392 5.018430 21 H 7.571654 7.446427 7.976416 2.161331 5.561558 22 O 5.034665 5.030792 5.514105 1.255581 3.372519 23 O 5.740538 5.463166 5.513729 1.261805 2.891218 24 H 5.580236 6.253984 5.562227 3.685846 4.196946 25 N 5.086228 5.563100 4.824008 3.444351 3.341743 26 H 5.249906 5.450398 4.998667 2.498700 2.971407 27 C 5.915847 6.285649 5.255873 4.541169 3.994995 28 H 6.005260 6.603015 5.354890 5.468470 4.636074 29 H 5.702137 5.815879 4.761807 4.658195 3.488146 30 H 6.941230 7.236883 6.293962 4.708845 4.777541 11 12 13 14 15 11 H 0.000000 12 C 2.098632 0.000000 13 H 2.266302 1.089729 0.000000 14 H 2.693278 1.095945 1.778153 0.000000 15 H 2.939168 1.092102 1.763695 1.777895 0.000000 16 O 2.486111 3.625780 4.347896 3.964778 4.050811 17 H 2.175397 3.847864 4.348935 4.249813 4.446600 18 C 3.908097 5.929025 5.681361 6.467485 6.732754 19 H 4.336512 6.230810 5.840803 6.686665 7.110697 20 H 4.123032 6.043688 5.727145 6.735218 6.724859 21 H 4.658847 6.740597 6.605296 7.234982 7.531546 22 O 2.682797 4.727575 4.925008 5.178733 5.457422 23 O 1.869364 3.733522 3.495227 4.152569 4.670787 24 H 3.709477 4.798738 5.024200 4.427571 5.815961 25 N 2.900958 3.817153 4.023079 3.456390 4.853527 26 H 2.263214 3.620401 3.658276 3.554606 4.677580 27 C 3.660730 3.937051 3.949135 3.336329 4.969222 28 H 4.476773 4.481573 4.653273 3.672222 5.420583 29 H 3.279360 3.109222 3.017404 2.504931 4.111131 30 H 4.271523 4.727755 4.528904 4.233723 5.783971 16 17 18 19 20 16 O 0.000000 17 H 1.024811 0.000000 18 C 4.802961 3.794722 0.000000 19 H 5.576850 4.581328 1.090191 0.000000 20 H 5.100703 4.156106 1.094097 1.766623 0.000000 21 H 5.063836 4.049543 1.089750 1.794206 1.768588 22 O 2.532260 1.512517 2.375915 3.230107 2.884784 23 O 3.624412 2.822802 2.381780 2.553747 2.864949 24 H 4.169018 3.759004 4.789672 4.795164 5.698003 25 N 3.761509 3.423488 4.699987 4.735571 5.477211 26 H 3.532307 2.978417 3.743450 3.792506 4.475421 27 C 4.969992 4.726820 5.676468 5.497056 6.394306 28 H 5.432908 5.337943 6.647553 6.500017 7.401678 29 H 4.924914 4.768263 5.840854 5.698233 6.399922 30 H 5.776497 5.382279 5.604526 5.221366 6.363202 21 22 23 24 25 21 H 0.000000 22 O 2.539960 0.000000 23 O 3.246641 2.230656 0.000000 24 H 5.089663 3.761815 3.302473 0.000000 25 N 5.186094 3.618615 2.793012 1.014303 0.000000 26 H 4.333401 2.897533 1.764546 1.656020 1.035031 27 C 6.296290 4.938704 3.600830 2.065034 1.468869 28 H 7.189192 5.711623 4.611665 2.435790 2.104325 29 H 6.591996 5.114363 3.559698 2.946885 2.090042 30 H 6.235737 5.309815 3.754883 2.435694 2.129800 26 27 28 29 30 26 H 0.000000 27 C 2.072768 0.000000 28 H 2.970072 1.090490 0.000000 29 H 2.390852 1.090500 1.769222 0.000000 30 H 2.455418 1.091162 1.781224 1.774008 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9552273 0.5962700 0.4735815 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 836.1773554105 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 836.1562431735 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.88D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.247017 -0.442726 -0.188967 Rot= 1.000000 -0.000071 0.000071 0.000242 Ang= -0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13751643. Iteration 1 A*A^-1 deviation from unit magnitude is 1.20D-14 for 2136. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2136 346. Iteration 1 A^-1*A deviation from unit magnitude is 1.20D-14 for 2136. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2140 1615. Error on total polarization charges = 0.00564 SCF Done: E(RwB97XD) = -649.903432473 A.U. after 15 cycles NFock= 15 Conv=0.94D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000695928 -0.002696023 0.001957660 2 8 -0.000459170 0.003012173 -0.001562868 3 1 -0.004382205 -0.002499516 -0.001287944 4 1 0.000560685 0.001130139 -0.000479225 5 6 0.000247153 -0.000105484 0.000211819 6 1 0.000410539 0.000140854 0.000036348 7 1 -0.000546708 -0.000151146 0.000018636 8 1 0.000366061 0.000187656 0.000033187 9 6 -0.000138264 -0.000178803 0.000178096 10 7 0.000164126 0.000098494 0.000029708 11 1 0.000377364 -0.000060148 0.000114014 12 6 -0.000012111 -0.000071100 0.000105793 13 1 -0.000000523 -0.000009122 0.000004799 14 1 0.000117559 -0.000189778 -0.000183675 15 1 0.000027342 -0.000124662 0.000002736 16 8 0.000175381 0.000064123 0.000396802 17 1 0.000742307 0.000061973 0.000110479 18 6 -0.000059143 -0.000035725 -0.000105028 19 1 -0.000094240 -0.000022697 -0.000071584 20 1 -0.000004283 0.000011195 -0.000063581 21 1 -0.000007764 -0.000011832 -0.000072230 22 8 -0.000317653 -0.000163116 0.000069379 23 8 -0.000132026 -0.000719251 0.000616300 24 1 0.000427388 0.000398530 -0.000008616 25 7 0.001239655 0.000894620 0.000075840 26 1 0.000204458 0.000487772 -0.000185763 27 6 0.000292825 0.000028362 -0.000096858 28 1 0.000072134 0.000007787 0.000031068 29 1 0.000089893 0.000045526 -0.000100351 30 1 -0.000056705 0.000469197 0.000225060 ------------------------------------------------------------------- Cartesian Forces: Max 0.004382205 RMS 0.000807461 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 6 0 -1.320090 -1.271340 -0.201359 2 8 0 -1.677793 0.367842 -1.209829 3 1 0 -0.697889 1.002023 -1.135916 4 1 0 -1.778562 0.028624 -2.101418 5 6 0 -2.738226 -1.762458 -0.197532 6 1 0 -3.035980 -2.033027 -1.209172 7 1 0 -2.765681 -2.659216 0.427679 8 1 0 -3.431583 -1.023764 0.196997 9 6 0 2.519893 -0.761409 -0.020986 10 7 0 -0.799221 -0.773018 0.934620 11 1 0 0.189911 -0.504306 0.888253 12 6 0 -1.602901 0.011688 1.854250 13 1 0 -0.944420 0.397146 2.632006 14 1 0 -2.089742 0.854447 1.350928 15 1 0 -2.368651 -0.600312 2.334921 16 8 0 -0.536831 -1.902095 -1.032583 17 1 0 0.459392 -1.669358 -0.928682 18 6 0 4.006778 -0.968718 0.203530 19 1 0 4.482673 -0.039859 0.518845 20 1 0 4.131141 -1.700457 1.007486 21 1 0 4.485256 -1.363586 -0.692285 22 8 0 1.952697 -1.489993 -0.873491 23 8 0 1.938226 0.109153 0.681427 24 1 0 0.806899 1.971378 -1.808971 25 7 0 0.351470 1.755817 -0.929581 26 1 0 1.009420 1.203635 -0.357164 27 6 0 -0.049867 2.976866 -0.223007 28 1 0 -0.788657 3.519984 -0.814119 29 1 0 -0.510095 2.696593 0.725731 30 1 0 0.802434 3.627720 -0.020579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.957519 0.000000 3 H 2.535490 1.169556 0.000000 4 H 2.347408 0.959247 1.745724 0.000000 5 C 1.500774 2.586010 3.561727 2.784549 0.000000 6 H 2.130759 2.758414 3.831914 2.574414 1.088706 7 H 2.100386 3.609434 4.486119 3.820369 1.093534 8 H 2.162958 2.644146 3.654252 3.020383 1.087229 9 C 3.877891 4.506565 3.834955 4.840358 5.355473 10 N 1.345391 2.583043 2.729132 3.289265 2.453670 11 H 2.013876 2.941243 2.674786 3.618982 3.366877 12 C 2.439604 3.085617 3.277331 3.959602 2.940470 13 H 3.309521 3.911316 3.824119 4.820467 3.985965 14 H 2.742431 2.638932 2.853669 3.563356 3.109092 15 H 2.825328 3.738965 4.172006 4.519388 2.810781 16 O 1.304715 2.546728 2.910415 2.532189 2.358591 17 H 1.963154 2.965939 2.918651 3.044157 3.281465 18 C 5.350797 6.008188 5.273692 6.306951 6.803378 19 H 5.975558 6.411386 5.537325 6.787748 7.458011 20 H 5.600121 6.552714 5.934399 6.897796 6.974533 21 H 5.826796 6.422528 5.714710 6.569575 7.251384 22 O 3.348238 4.092081 3.647549 4.211448 4.747201 23 O 3.647148 4.088932 3.324011 4.643837 5.113189 24 H 4.198061 3.017282 1.912338 3.247219 5.395015 25 N 3.533850 2.474454 1.308409 2.982186 4.739239 26 H 3.402410 2.940528 1.887328 3.492265 4.782055 27 C 4.434094 3.229701 2.270098 3.899865 5.448773 28 H 4.859493 3.298961 2.540063 3.850538 5.664380 29 H 4.154525 3.245457 2.524394 4.088990 5.069529 30 H 5.342150 4.265284 3.223233 4.893355 6.451481 6 7 8 9 10 6 H 0.000000 7 H 1.773261 0.000000 8 H 1.775507 1.780826 0.000000 9 C 5.822073 5.633850 5.961243 0.000000 10 N 3.344631 2.771587 2.745230 3.453960 0.000000 11 H 4.140357 3.686636 3.723290 2.514286 1.026031 12 C 3.952104 3.243592 2.676326 4.594739 1.451683 13 H 5.003500 4.185379 3.759552 4.514652 2.066757 14 H 3.973284 3.695282 2.580653 5.073645 2.118348 15 H 3.880541 2.834483 2.424841 5.429007 2.110398 16 O 2.508800 2.770085 3.265413 3.415854 2.283320 17 H 3.525416 3.636019 4.101663 2.427746 2.420626 18 C 7.261469 6.983855 7.438567 1.517962 4.865225 19 H 7.967993 7.707657 7.981673 2.159758 5.348719 20 H 7.509447 6.987241 7.636072 2.129714 5.017362 21 H 7.568640 7.450440 7.973872 2.162385 5.560692 22 O 5.029360 5.032217 5.509427 1.256707 3.369921 23 O 5.736377 5.463972 5.509357 1.260793 2.887205 24 H 5.582360 6.261655 5.564127 3.687731 4.199836 25 N 5.090023 5.572369 4.827705 3.444420 3.345795 26 H 5.250444 5.457929 4.999091 2.501188 2.974399 27 C 5.915102 6.290029 5.255231 4.540834 3.995406 28 H 6.003537 6.605543 5.352855 5.468628 4.635523 29 H 5.700285 5.819037 4.759801 4.657917 3.487898 30 H 6.941919 7.242785 6.293690 4.713186 4.779561 11 12 13 14 15 11 H 0.000000 12 C 2.100851 0.000000 13 H 2.267156 1.089532 0.000000 14 H 2.693900 1.095714 1.778214 0.000000 15 H 2.940800 1.091770 1.763977 1.778301 0.000000 16 O 2.484266 3.623931 4.345325 3.961209 4.048492 17 H 2.175137 3.850154 4.349670 4.250212 4.448797 18 C 3.905508 5.929129 5.681324 6.465910 6.732358 19 H 4.333587 6.230584 5.840356 6.684966 7.110055 20 H 4.120471 6.043814 5.727156 6.733859 6.724559 21 H 4.656871 6.741059 6.605488 7.233601 7.531441 22 O 2.680062 4.726298 4.923727 5.175495 5.455225 23 O 1.864327 3.731567 3.492470 4.150689 4.667609 24 H 3.712776 4.802781 5.026689 4.429788 5.819755 25 N 2.904958 3.822468 4.026192 3.460159 4.858742 26 H 2.267096 3.624267 3.661018 3.555885 4.681123 27 C 3.662097 3.939440 3.950478 3.338117 4.971514 28 H 4.477787 4.482334 4.653188 3.672239 5.421224 29 H 3.280576 3.110706 3.018274 2.505924 4.112578 30 H 4.274904 4.730360 4.530377 4.235181 5.786226 16 17 18 19 20 16 O 0.000000 17 H 1.028310 0.000000 18 C 4.800370 3.789030 0.000000 19 H 5.574071 4.575739 1.090265 0.000000 20 H 5.098284 4.151078 1.094191 1.766332 0.000000 21 H 5.062326 4.044373 1.089655 1.794184 1.768644 22 O 2.528415 1.505050 2.377173 3.231450 2.885825 23 O 3.620615 2.818244 2.380986 2.553987 2.861796 24 H 4.172790 3.761732 4.788898 4.793236 5.697840 25 N 3.765635 3.426876 4.697691 4.731726 5.475762 26 H 3.534493 2.980479 3.744015 3.791722 4.476735 27 C 4.969588 4.727021 5.675027 5.494988 6.393143 28 H 5.432318 5.338541 6.646822 6.498938 7.401058 29 H 4.923445 4.768492 5.840320 5.697254 6.399570 30 H 5.778982 5.385292 5.607609 5.223627 6.366057 21 22 23 24 25 21 H 0.000000 22 O 2.542178 0.000000 23 O 3.247061 2.230526 0.000000 24 H 5.089134 3.764181 3.309057 0.000000 25 N 5.184127 3.619718 2.797256 1.013513 0.000000 26 H 4.334093 2.900344 1.771790 1.654747 1.032214 27 C 6.295005 4.938240 3.604759 2.064058 1.466724 28 H 7.188759 5.711253 4.615876 2.435921 2.103688 29 H 6.591613 5.113742 3.562455 2.947054 2.089835 30 H 6.239191 5.314278 3.763396 2.437587 2.129242 26 27 28 29 30 26 H 0.000000 27 C 2.069888 0.000000 28 H 2.967720 1.090964 0.000000 29 H 2.389668 1.091085 1.768250 0.000000 30 H 2.456079 1.091331 1.781259 1.773897 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9524520 0.5963284 0.4732947 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 835.6733085877 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 835.6521922885 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.88D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001210 0.000889 0.001232 Rot= 1.000000 -0.000082 0.000066 0.000243 Ang= -0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13828827. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2135. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1758 621. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2135. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2141 1633. Error on total polarization charges = 0.00564 SCF Done: E(RwB97XD) = -649.904553208 A.U. after 15 cycles NFock= 15 Conv=0.96D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.001265419 -0.005126730 0.003712360 2 8 -0.001624884 0.005447499 -0.003030211 3 1 -0.008297488 -0.004547981 -0.002631258 4 1 0.001130949 0.002073826 -0.000903934 5 6 0.000475400 -0.000314043 0.000469943 6 1 0.000816642 0.000246487 0.000093338 7 1 -0.001151609 -0.000376302 0.000069187 8 1 0.000755110 0.000339649 0.000081980 9 6 -0.000278287 -0.000365804 0.000337522 10 7 0.000320092 0.000196170 0.000051040 11 1 0.000706986 -0.000097506 0.000174440 12 6 -0.000031834 -0.000140245 0.000192101 13 1 0.000005888 -0.000022839 0.000001691 14 1 0.000228348 -0.000365803 -0.000343918 15 1 0.000053507 -0.000248251 0.000005594 16 8 0.000349376 0.000090627 0.000763589 17 1 0.001467079 0.000136864 0.000215444 18 6 -0.000128376 -0.000066399 -0.000212956 19 1 -0.000185534 -0.000038095 -0.000139545 20 1 -0.000009862 0.000017579 -0.000120450 21 1 -0.000016223 -0.000023992 -0.000148332 22 8 -0.000635306 -0.000322072 0.000138034 23 8 -0.000276370 -0.001412760 0.001211609 24 1 0.001001642 0.000883729 -0.000063745 25 7 0.002547918 0.001774570 0.000160448 26 1 0.000609256 0.000981412 -0.000283009 27 6 0.000639758 0.000129147 -0.000174023 28 1 0.000173208 0.000000905 0.000060655 29 1 0.000203057 0.000082179 -0.000208686 30 1 -0.000113858 0.001068178 0.000521096 ------------------------------------------------------------------- Cartesian Forces: Max 0.008297488 RMS 0.001538153 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 = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 0.19993 # 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 6 0 -1.314751 -1.289865 -0.187517 2 8 0 -1.682434 0.389179 -1.219779 3 1 0 -0.727971 0.985616 -1.145146 4 1 0 -1.774654 0.035587 -2.105961 5 6 0 -2.737008 -1.763640 -0.195964 6 1 0 -3.032986 -2.032168 -1.208715 7 1 0 -2.769942 -2.660844 0.428087 8 1 0 -3.428703 -1.022653 0.197280 9 6 0 2.518873 -0.762717 -0.019698 10 7 0 -0.798151 -0.772351 0.934596 11 1 0 0.192352 -0.504693 0.888796 12 6 0 -1.603054 0.011179 1.854886 13 1 0 -0.944383 0.397052 2.632008 14 1 0 -2.088916 0.853106 1.349705 15 1 0 -2.368438 -0.601218 2.334937 16 8 0 -0.535578 -1.901690 -1.029788 17 1 0 0.464616 -1.668853 -0.927865 18 6 0 4.006299 -0.968967 0.202742 19 1 0 4.481978 -0.039997 0.518330 20 1 0 4.131104 -1.700394 1.007044 21 1 0 4.485184 -1.363671 -0.692827 22 8 0 1.950342 -1.491203 -0.873014 23 8 0 1.937224 0.103923 0.685862 24 1 0 0.811076 1.974933 -1.809476 25 7 0 0.358480 1.760631 -0.929434 26 1 0 1.012009 1.207302 -0.358075 27 6 0 -0.047287 2.977701 -0.223486 28 1 0 -0.787970 3.519941 -0.813926 29 1 0 -0.509296 2.696854 0.724913 30 1 0 0.801985 3.631921 -0.018515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.004980 0.000000 3 H 2.537554 1.127966 0.000000 4 H 2.376713 0.958567 1.709171 0.000000 5 C 1.499117 2.606713 3.534910 2.794894 0.000000 6 H 2.132180 2.772550 3.797915 2.581484 1.088749 7 H 2.091921 3.633287 4.465578 3.831806 1.093389 8 H 2.165240 2.655331 3.623425 3.026660 1.087264 9 C 3.873335 4.518633 3.855554 4.839851 5.353243 10 N 1.339341 2.602391 2.724096 3.294132 2.453567 11 H 2.011543 2.959716 2.684201 3.623478 3.367909 12 C 2.438697 3.098831 3.273453 3.964638 2.939698 13 H 3.306446 3.921868 3.828856 4.823729 3.984912 14 H 2.748582 2.642480 2.844997 3.564930 3.107487 15 H 2.819089 3.753331 4.161749 4.525447 2.809365 16 O 1.300331 2.568940 2.896007 2.538996 2.358095 17 H 1.964153 2.988400 2.918164 3.050796 3.285584 18 C 5.344983 6.019120 5.296273 6.305446 6.801666 19 H 5.971805 6.419127 5.564404 6.785135 7.456200 20 H 5.590424 6.566755 5.954593 6.898000 6.972962 21 H 5.822374 6.433481 5.735916 6.568139 7.250305 22 O 3.342346 4.105258 3.658148 4.210326 4.743825 23 O 3.644280 4.100581 3.351602 4.645103 5.110172 24 H 4.220047 3.013296 1.946470 3.245761 5.400857 25 N 3.557481 2.475987 1.351871 2.985005 4.747685 26 H 3.417417 2.944805 1.922538 3.491920 4.786220 27 C 4.451952 3.219744 2.298084 3.896606 5.451209 28 H 4.878946 3.281227 2.556581 3.844948 5.665409 29 H 4.168358 3.237815 2.544263 4.086236 5.070180 30 H 5.360328 4.258022 3.257759 4.891842 6.455079 6 7 8 9 10 6 H 0.000000 7 H 1.773005 0.000000 8 H 1.775538 1.780704 0.000000 9 C 5.817939 5.636929 5.957207 0.000000 10 N 3.342964 2.776854 2.743372 3.451582 0.000000 11 H 4.139510 3.692754 3.722704 2.510904 1.027052 12 C 3.950396 3.246089 2.673848 4.593830 1.452144 13 H 5.001453 4.188158 3.757035 4.513398 2.066421 14 H 3.970087 3.696082 2.577128 5.071279 2.116719 15 H 3.879009 2.835374 2.423086 5.427357 2.110934 16 O 2.507207 2.773823 3.263215 3.412802 2.281043 17 H 3.527619 3.644862 4.103835 2.421946 2.422201 18 C 7.257695 6.987894 7.435198 1.518042 4.863847 19 H 7.964051 7.711506 7.977942 2.159995 5.346904 20 H 7.506254 6.991573 7.633199 2.129020 5.016380 21 H 7.565442 7.454929 7.971085 2.163476 5.559838 22 O 5.023833 5.034085 5.504471 1.257802 3.367257 23 O 5.731954 5.465144 5.504640 1.259839 2.883054 24 H 5.585211 6.270631 5.566716 3.689798 4.203226 25 N 5.095622 5.583846 4.833106 3.444155 3.350880 26 H 5.251641 5.466604 5.000104 2.503221 2.977700 27 C 5.914716 6.295283 5.254889 4.540643 3.995978 28 H 6.001822 6.608549 5.350810 5.468745 4.634781 29 H 5.698384 5.822676 4.757738 4.657562 3.487518 30 H 6.943017 7.249622 6.293676 4.718109 4.781890 11 12 13 14 15 11 H 0.000000 12 C 2.103078 0.000000 13 H 2.268061 1.089341 0.000000 14 H 2.694483 1.095496 1.778270 0.000000 15 H 2.942497 1.091462 1.764292 1.778728 0.000000 16 O 2.482428 3.622143 4.342821 3.957745 4.046230 17 H 2.174777 3.852463 4.350396 4.250662 4.451058 18 C 3.902872 5.929174 5.681249 6.464295 6.731921 19 H 4.330597 6.230298 5.839867 6.683222 7.109376 20 H 4.117942 6.043913 5.727159 6.732490 6.724249 21 H 4.654867 6.741492 6.605670 7.232208 7.531323 22 O 2.677257 4.724957 4.922410 5.172221 5.452970 23 O 1.859078 3.729449 3.489566 4.148706 4.664268 24 H 3.716455 4.807485 5.029725 4.432704 5.824261 25 N 2.909511 3.828922 4.029972 3.465230 4.865237 26 H 2.271002 3.628562 3.663956 3.557766 4.685134 27 C 3.663559 3.942119 3.952010 3.340222 4.974126 28 H 4.478613 4.483116 4.653102 3.672296 5.421915 29 H 3.281626 3.112233 3.019172 2.506984 4.114105 30 H 4.278603 4.733247 4.532048 4.236879 5.788764 16 17 18 19 20 16 O 0.000000 17 H 1.031984 0.000000 18 C 4.797681 3.783071 0.000000 19 H 5.571215 4.569884 1.090345 0.000000 20 H 5.095795 4.145841 1.094287 1.766033 0.000000 21 H 5.060738 4.038978 1.089572 1.794164 1.768705 22 O 2.524456 1.497314 2.378431 3.232802 2.886884 23 O 3.616723 2.813436 2.380245 2.554320 2.858640 24 H 4.177272 3.764897 4.788008 4.791048 5.697666 25 N 3.771208 3.431126 4.694583 4.726681 5.473694 26 H 3.537238 2.982711 3.743853 3.790056 4.477388 27 C 4.969608 4.727437 5.673572 5.492817 6.392005 28 H 5.431793 5.339058 6.645970 6.497724 7.400346 29 H 4.922019 4.768603 5.839649 5.696125 6.399117 30 H 5.782094 5.388780 5.611128 5.226235 6.369332 21 22 23 24 25 21 H 0.000000 22 O 2.544436 0.000000 23 O 3.247571 2.230401 0.000000 24 H 5.088444 3.766827 3.315961 0.000000 25 N 5.181403 3.620998 2.801124 1.012542 0.000000 26 H 4.334156 2.903026 1.778559 1.654145 1.029428 27 C 6.293735 4.937966 3.608850 2.063418 1.464332 28 H 7.188219 5.710815 4.620089 2.436210 2.103060 29 H 6.591107 5.113024 3.565148 2.947487 2.089597 30 H 6.243124 5.319332 3.772491 2.439925 2.127956 26 27 28 29 30 26 H 0.000000 27 C 2.067495 0.000000 28 H 2.965809 1.091446 0.000000 29 H 2.388723 1.091691 1.767246 0.000000 30 H 2.457273 1.091458 1.781341 1.773836 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9494860 0.5962519 0.4728667 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 835.1074742192 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 835.0863578839 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.88D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000920 0.000754 0.001281 Rot= 1.000000 -0.000079 0.000049 0.000234 Ang= -0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13828827. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2122. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2137 1529. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2122. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2138 1486. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -649.906247839 A.U. after 15 cycles NFock= 15 Conv=0.94D-10 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.001656195 -0.006498225 0.004761248 2 8 -0.003413121 0.006683251 -0.003957621 3 1 -0.010695508 -0.005486111 -0.003638592 4 1 0.001531958 0.002613441 -0.001461515 5 6 0.000595676 -0.000628448 0.000742459 6 1 0.001206839 0.000316875 0.000186949 7 1 -0.001779784 -0.000688030 0.000170018 8 1 0.001165449 0.000432430 0.000136418 9 6 -0.000417867 -0.000560795 0.000484038 10 7 0.000456788 0.000251641 0.000085428 11 1 0.000934529 -0.000116494 0.000185167 12 6 -0.000039168 -0.000208335 0.000237680 13 1 0.000014528 -0.000033819 0.000005905 14 1 0.000313553 -0.000513822 -0.000462590 15 1 0.000079179 -0.000360882 0.000010887 16 8 0.000543370 0.000037842 0.001072813 17 1 0.002081785 0.000217107 0.000336509 18 6 -0.000198848 -0.000099540 -0.000307712 19 1 -0.000282448 -0.000055089 -0.000208473 20 1 -0.000014130 0.000025117 -0.000178874 21 1 -0.000035220 -0.000033091 -0.000219140 22 8 -0.000903230 -0.000460434 0.000200779 23 8 -0.000429386 -0.002026750 0.001737305 24 1 0.001681078 0.001416133 -0.000201689 25 7 0.003340013 0.002244018 0.000137468 26 1 0.001174496 0.001388699 -0.000267930 27 6 0.000979066 0.000347369 -0.000174432 28 1 0.000292164 -0.000018037 0.000074049 29 1 0.000337284 0.000098134 -0.000330520 30 1 -0.000175243 0.001715843 0.000843970 ------------------------------------------------------------------- Cartesian Forces: Max 0.010695508 RMS 0.002010483 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 = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 0.29987 # 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 6 0 -1.309769 -1.308012 -0.174097 2 8 0 -1.691341 0.408809 -1.229835 3 1 0 -0.757574 0.970716 -1.155062 4 1 0 -1.770585 0.042275 -2.111218 5 6 0 -2.735643 -1.765441 -0.193955 6 1 0 -3.029544 -2.031321 -1.208078 7 1 0 -2.775045 -2.663048 0.428731 8 1 0 -3.425296 -1.021555 0.197663 9 6 0 2.517682 -0.764318 -0.018264 10 7 0 -0.796990 -0.771616 0.934558 11 1 0 0.194902 -0.505010 0.889270 12 6 0 -1.603153 0.010599 1.855533 13 1 0 -0.944341 0.396960 2.632039 14 1 0 -2.088047 0.851651 1.348429 15 1 0 -2.368190 -0.602242 2.334960 16 8 0 -0.533995 -1.901441 -1.026758 17 1 0 0.470348 -1.668242 -0.926856 18 6 0 4.005715 -0.969264 0.201861 19 1 0 4.481139 -0.040153 0.517720 20 1 0 4.131071 -1.700326 1.006530 21 1 0 4.485060 -1.363763 -0.693460 22 8 0 1.947806 -1.492530 -0.872466 23 8 0 1.935979 0.098142 0.690794 24 1 0 0.816163 1.979149 -1.810150 25 7 0 0.366408 1.765876 -0.929383 26 1 0 1.015557 1.211262 -0.358778 27 6 0 -0.044390 2.978911 -0.223888 28 1 0 -0.787100 3.519879 -0.813753 29 1 0 -0.508287 2.697093 0.723948 30 1 0 0.801461 3.636962 -0.016035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.051257 0.000000 3 H 2.541615 1.092360 0.000000 4 H 2.405840 0.957843 1.674045 0.000000 5 C 1.497583 2.625068 3.510419 2.806257 0.000000 6 H 2.133054 2.783073 3.765220 2.588521 1.088813 7 H 2.084841 3.655347 4.447789 3.844354 1.093155 8 H 2.166960 2.662760 3.593848 3.033271 1.087360 9 C 3.869014 4.534315 3.876848 4.839450 5.350752 10 N 1.334083 2.622568 2.720989 3.299554 2.453488 11 H 2.009874 2.980535 2.695231 3.628441 3.368999 12 C 2.438074 3.112209 3.271163 3.970409 2.938921 13 H 3.303765 3.933475 3.834868 4.827730 3.983841 14 H 2.754622 2.645927 2.837570 3.567216 3.106042 15 H 2.813136 3.766711 4.153135 4.532222 2.807750 16 O 1.296540 2.591901 2.883701 2.546221 2.357820 17 H 1.966019 3.013112 2.919584 3.057836 3.290133 18 C 5.339519 6.033681 5.319181 6.303903 6.799742 19 H 5.968306 6.430787 5.591437 6.782489 7.454196 20 H 5.581266 6.584092 5.975433 6.898301 6.971167 21 H 5.818323 6.448073 5.757437 6.566587 7.249097 22 O 3.336698 4.121431 3.669676 4.209104 4.740206 23 O 3.641454 4.116162 3.379911 4.646828 5.106837 24 H 4.242839 3.015014 1.980588 3.245518 5.408269 25 N 3.581733 2.483191 1.395188 2.989025 4.757498 26 H 3.433364 2.954652 1.958552 3.492873 4.791600 27 C 4.470052 3.214001 2.325632 3.894303 5.454597 28 H 4.898048 3.266425 2.572081 3.839842 5.667061 29 H 4.182071 3.233129 2.563825 4.084069 5.071279 30 H 5.379130 4.255390 3.291936 4.891521 6.459777 6 7 8 9 10 6 H 0.000000 7 H 1.772849 0.000000 8 H 1.775487 1.780651 0.000000 9 C 5.813147 5.640740 5.952460 0.000000 10 N 3.340964 2.783177 2.741071 3.448909 0.000000 11 H 4.138302 3.699974 3.721689 2.507223 1.028095 12 C 3.948384 3.249228 2.670970 4.592700 1.452568 13 H 4.999112 4.191621 3.754132 4.512014 2.066089 14 H 3.966569 3.697420 2.573207 5.068722 2.114973 15 H 3.877211 2.836575 2.421019 5.425466 2.111512 16 O 2.505496 2.778633 3.260832 3.409229 2.278691 17 H 3.529895 3.655111 4.105945 2.415408 2.423829 18 C 7.253328 6.992788 7.431196 1.518124 4.862293 19 H 7.959490 7.716197 7.973537 2.160290 5.344851 20 H 7.502563 6.996794 7.629789 2.128224 5.015324 21 H 7.561728 7.460334 7.967743 2.164671 5.558879 22 O 5.017663 5.036720 5.498837 1.258854 3.364366 23 O 5.726845 5.466864 5.499106 1.258959 2.878372 24 H 5.588902 6.281668 5.570054 3.692239 4.207421 25 N 5.101850 5.597194 4.839114 3.443835 3.356582 26 H 5.253427 5.477145 5.001626 2.505044 2.981585 27 C 5.914575 6.301912 5.254708 4.540733 3.996856 28 H 5.999989 6.612434 5.348613 5.468888 4.633964 29 H 5.696258 5.827217 4.755445 4.657116 3.487069 30 H 6.944566 7.258053 6.293879 4.724053 4.784792 11 12 13 14 15 11 H 0.000000 12 C 2.105355 0.000000 13 H 2.269068 1.089160 0.000000 14 H 2.695035 1.095282 1.778331 0.000000 15 H 2.944302 1.091195 1.764655 1.779193 0.000000 16 O 2.480418 3.620304 4.340257 3.954252 4.043926 17 H 2.174234 3.854816 4.351108 4.251138 4.453437 18 C 3.900047 5.929095 5.681143 6.462530 6.731381 19 H 4.327351 6.229841 5.839284 6.681287 7.108559 20 H 4.115332 6.043956 5.727189 6.731041 6.723906 21 H 4.652735 6.741852 6.605867 7.230706 7.531153 22 O 2.674244 4.723419 4.921000 5.168720 5.450506 23 O 1.853250 3.726894 3.486254 4.146450 4.660440 24 H 3.720736 4.813056 5.033462 4.436475 5.829719 25 N 2.914419 3.836135 4.034319 3.471108 4.872571 26 H 2.275234 3.633511 3.667325 3.560370 4.689858 27 C 3.665254 3.945201 3.953822 3.342747 4.977189 28 H 4.479325 4.483980 4.653046 3.672457 5.422741 29 H 3.282571 3.113915 3.020194 2.508242 4.115849 30 H 4.282922 4.736607 4.534064 4.238983 5.791780 16 17 18 19 20 16 O 0.000000 17 H 1.035889 0.000000 18 C 4.794521 3.776426 0.000000 19 H 5.567887 4.563323 1.090432 0.000000 20 H 5.092892 4.140037 1.094375 1.765689 0.000000 21 H 5.058764 4.033000 1.089496 1.794134 1.768770 22 O 2.519990 1.488863 2.379702 3.234160 2.887984 23 O 3.612353 2.808021 2.379542 2.554783 2.855277 24 H 4.182775 3.768721 4.786917 4.788382 5.697441 25 N 3.777489 3.435692 4.690977 4.720895 5.471289 26 H 3.540654 2.985215 3.743001 3.787419 4.477481 27 C 4.970126 4.728124 5.672099 5.490459 6.390905 28 H 5.431404 5.339529 6.644920 6.496229 7.399485 29 H 4.920584 4.768546 5.838747 5.694683 6.398499 30 H 5.786096 5.392997 5.615340 5.229349 6.373271 21 22 23 24 25 21 H 0.000000 22 O 2.546818 0.000000 23 O 3.248251 2.230283 0.000000 24 H 5.087520 3.769936 3.323687 0.000000 25 N 5.178184 3.622329 2.805328 1.011689 0.000000 26 H 4.333615 2.905762 1.785445 1.654052 1.026928 27 C 6.292474 4.937943 3.613493 2.063080 1.462167 28 H 7.187496 5.710289 4.624620 2.436619 2.102494 29 H 6.590380 5.112130 3.567924 2.948095 2.089440 30 H 6.247804 5.325342 3.782854 2.442828 2.127072 26 27 28 29 30 26 H 0.000000 27 C 2.065494 0.000000 28 H 2.964167 1.091882 0.000000 29 H 2.387905 1.092252 1.766136 0.000000 30 H 2.459132 1.091649 1.781457 1.773801 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9463603 0.5960204 0.4723105 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 834.4644901002 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 834.4433784317 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.88D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000441 0.000450 0.001369 Rot= 1.000000 -0.000058 0.000025 0.000218 Ang= -0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13983843. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2144. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2117 2065. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2144. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2153 354. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -649.908287145 A.U. after 15 cycles NFock= 15 Conv=0.87D-10 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.001931288 -0.007544295 0.005464838 2 8 -0.005911848 0.007306805 -0.005013691 3 1 -0.011009104 -0.005030656 -0.004019721 4 1 0.001628055 0.002701491 -0.001971921 5 6 0.000671092 -0.000980451 0.001007892 6 1 0.001546823 0.000347571 0.000302261 7 1 -0.002356480 -0.001028424 0.000300660 8 1 0.001544518 0.000463510 0.000191018 9 6 -0.000545713 -0.000767744 0.000609939 10 7 0.000545666 0.000305319 0.000129372 11 1 0.001064729 -0.000101921 0.000181842 12 6 0.000001049 -0.000271330 0.000251585 13 1 0.000016575 -0.000032693 0.000027993 14 1 0.000358823 -0.000623476 -0.000534144 15 1 0.000107543 -0.000453616 0.000013005 16 8 0.000785532 -0.000091038 0.001274422 17 1 0.002517418 0.000286362 0.000478943 18 6 -0.000272674 -0.000135809 -0.000381106 19 1 -0.000387436 -0.000070989 -0.000278719 20 1 -0.000010601 0.000026907 -0.000233815 21 1 -0.000070575 -0.000041037 -0.000288427 22 8 -0.001063238 -0.000557088 0.000257321 23 8 -0.000588921 -0.002498860 0.002149519 24 1 0.002273407 0.001866428 -0.000294881 25 7 0.003645271 0.002377790 0.000004107 26 1 0.001720475 0.001663926 -0.000217731 27 6 0.001205724 0.000576122 -0.000145066 28 1 0.000413359 -0.000028278 0.000068527 29 1 0.000476759 0.000091952 -0.000438216 30 1 -0.000237516 0.002243521 0.001104194 ------------------------------------------------------------------- Cartesian Forces: Max 0.011009104 RMS 0.002268807 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 = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 0.39983 # 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 6 0 -1.304875 -1.326797 -0.160493 2 8 0 -1.705975 0.427916 -1.241192 3 1 0 -0.784053 0.959258 -1.164826 4 1 0 -1.766906 0.048166 -2.117667 5 6 0 -2.734135 -1.768038 -0.191412 6 1 0 -3.025576 -2.030504 -1.207200 7 1 0 -2.781157 -2.665988 0.429693 8 1 0 -3.421236 -1.020507 0.198149 9 6 0 2.516312 -0.766270 -0.016653 10 7 0 -0.795708 -0.770837 0.934560 11 1 0 0.197536 -0.505247 0.889704 12 6 0 -1.603162 0.009935 1.856177 13 1 0 -0.944301 0.396878 2.632128 14 1 0 -2.087155 0.850046 1.347092 15 1 0 -2.367879 -0.603392 2.334978 16 8 0 -0.531941 -1.901556 -1.023455 17 1 0 0.476573 -1.667539 -0.925582 18 6 0 4.005003 -0.969626 0.200896 19 1 0 4.480104 -0.040330 0.516989 20 1 0 4.131062 -1.700266 1.005931 21 1 0 4.484837 -1.363863 -0.694204 22 8 0 1.945151 -1.493967 -0.871842 23 8 0 1.934420 0.091829 0.696208 24 1 0 0.822029 1.983931 -1.810888 25 7 0 0.374595 1.771074 -0.929535 26 1 0 1.020002 1.215448 -0.359320 27 6 0 -0.041330 2.980474 -0.224203 28 1 0 -0.786040 3.519815 -0.813637 29 1 0 -0.507047 2.697282 0.722840 30 1 0 0.800851 3.642674 -0.013238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.099478 0.000000 3 H 2.550683 1.066816 0.000000 4 H 2.436089 0.957148 1.644384 0.000000 5 C 1.496140 2.642228 3.491203 2.818615 0.000000 6 H 2.133451 2.790400 3.736964 2.595008 1.088877 7 H 2.078741 3.676972 4.435463 3.858029 1.092839 8 H 2.168276 2.666787 3.568179 3.040045 1.087506 9 C 3.864758 4.555577 3.897199 4.839786 5.348016 10 N 1.329467 2.645656 2.720439 3.306068 2.453512 11 H 2.008755 3.005805 2.707284 3.634499 3.370184 12 C 2.437783 3.127135 3.270873 3.977401 2.938181 13 H 3.301485 3.947622 3.841719 4.833098 3.982806 14 H 2.761054 2.650039 2.831913 3.570732 3.104825 15 H 2.807252 3.780305 4.147168 4.540016 2.805919 16 O 1.293244 2.617672 2.875379 2.554184 2.357920 17 H 1.968508 3.042049 2.923436 3.065602 3.295111 18 C 5.334133 6.053760 5.340491 6.302902 6.797598 19 H 5.964894 6.448103 5.615962 6.780442 7.451983 20 H 5.572202 6.606793 5.995299 6.899269 6.969157 21 H 5.814378 6.468062 5.777506 6.565392 7.247739 22 O 3.331161 4.142557 3.681400 4.208281 4.736435 23 O 3.638608 4.137505 3.406754 4.649690 5.103173 24 H 4.267135 3.022671 2.011679 3.247136 5.417221 25 N 3.606778 2.495991 1.434180 2.994345 4.768054 26 H 3.450738 2.971338 1.992256 3.495882 4.798221 27 C 4.489230 3.212610 2.349835 3.893746 5.458996 28 H 4.917868 3.254062 2.584528 3.836006 5.669534 29 H 4.196429 3.231852 2.580841 4.083325 5.072953 30 H 5.399204 4.257548 3.322468 4.893106 6.465576 6 7 8 9 10 6 H 0.000000 7 H 1.772851 0.000000 8 H 1.775288 1.780709 0.000000 9 C 5.807600 5.645470 5.946870 0.000000 10 N 3.338594 2.790788 2.738254 3.445911 0.000000 11 H 4.136649 3.708507 3.720114 2.503266 1.029117 12 C 3.946002 3.253167 2.667632 4.591302 1.452916 13 H 4.996432 4.195940 3.750792 4.510521 2.065763 14 H 3.962652 3.699427 2.568815 5.065983 2.113122 15 H 3.875078 2.838170 2.418591 5.423285 2.112091 16 O 2.503719 2.784775 3.258312 3.405051 2.276384 17 H 3.532153 3.666944 4.107839 2.408106 2.425470 18 C 7.248258 6.998711 7.426414 1.518183 4.860515 19 H 7.954173 7.721892 7.968286 2.160611 5.342490 20 H 7.498298 7.003102 7.625732 2.127309 5.014179 21 H 7.557373 7.466816 7.963679 2.165937 5.557761 22 O 5.010835 5.040398 5.492464 1.259808 3.361296 23 O 5.720911 5.469301 5.492577 1.258213 2.873083 24 H 5.593228 6.294832 5.573883 3.695062 4.212281 25 N 5.107862 5.611933 4.844887 3.443606 3.362406 26 H 5.255645 5.489708 5.003485 2.506705 2.986010 27 C 5.914551 6.310054 5.254522 4.541223 3.998020 28 H 5.998037 6.617441 5.346259 5.469116 4.633139 29 H 5.693856 5.832853 4.752867 4.656581 3.486546 30 H 6.946369 7.268163 6.294121 4.730921 4.788153 11 12 13 14 15 11 H 0.000000 12 C 2.107604 0.000000 13 H 2.270168 1.089000 0.000000 14 H 2.695521 1.095082 1.778425 0.000000 15 H 2.946150 1.090969 1.765054 1.779665 0.000000 16 O 2.478305 3.618508 4.337757 3.950886 4.041655 17 H 2.173488 3.857124 4.351782 4.251587 4.455847 18 C 3.897039 5.928828 5.681006 6.460600 6.730680 19 H 4.323825 6.229131 5.838590 6.679127 7.107531 20 H 4.112688 6.043924 5.727289 6.729539 6.723520 21 H 4.650478 6.742069 6.606076 7.229064 7.530869 22 O 2.671099 4.721688 4.919556 5.165032 5.447848 23 O 1.846810 3.723805 3.482510 4.143864 4.656037 24 H 3.725480 4.819292 5.037762 4.440933 5.835920 25 N 2.919353 3.843608 4.038978 3.477288 4.880194 26 H 2.279760 3.639049 3.671145 3.563675 4.695227 27 C 3.667166 3.948595 3.955876 3.345608 4.980596 28 H 4.479946 4.484958 4.653071 3.672780 5.423728 29 H 3.283363 3.115727 3.021329 2.509723 4.117783 30 H 4.287721 4.740336 4.536376 4.241444 5.795175 16 17 18 19 20 16 O 0.000000 17 H 1.039925 0.000000 18 C 4.790760 3.769065 0.000000 19 H 5.563967 4.555994 1.090517 0.000000 20 H 5.089452 4.133655 1.094444 1.765300 0.000000 21 H 5.056241 4.026404 1.089435 1.794088 1.768838 22 O 2.514975 1.479776 2.380901 3.235413 2.889082 23 O 3.607459 2.801945 2.378935 2.555405 2.851801 24 H 4.189307 3.773108 4.785613 4.785202 5.697147 25 N 3.784024 3.440127 4.687128 4.714745 5.468754 26 H 3.544759 2.987906 3.741473 3.783808 4.477052 27 C 4.971290 4.729079 5.670697 5.487986 6.389946 28 H 5.431376 5.339978 6.643677 6.494418 7.398511 29 H 4.919296 4.768277 5.837571 5.692853 6.397705 30 H 5.790972 5.397768 5.620121 5.232836 6.377776 21 22 23 24 25 21 H 0.000000 22 O 2.549213 0.000000 23 O 3.249140 2.230166 0.000000 24 H 5.086342 3.773458 3.332115 0.000000 25 N 5.174679 3.623599 2.809975 1.011083 0.000000 26 H 4.332445 2.908524 1.792434 1.654330 1.024898 27 C 6.291292 4.938235 3.618704 2.063021 1.460526 28 H 7.186565 5.709711 4.629430 2.437074 2.102046 29 H 6.589372 5.111052 3.570695 2.948743 2.089377 30 H 6.253071 5.332139 3.794311 2.446103 2.127012 26 27 28 29 30 26 H 0.000000 27 C 2.063977 0.000000 28 H 2.962819 1.092205 0.000000 29 H 2.387212 1.092694 1.764980 0.000000 30 H 2.461550 1.091917 1.781559 1.773746 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9429312 0.5955567 0.4715790 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 833.6702082808 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 833.6491065314 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.87D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000284 0.000094 0.001360 Rot= 1.000000 -0.000027 -0.000004 0.000188 Ang= -0.02 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 14048688. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2139. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1923 360. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2139. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2145 1521. Error on total polarization charges = 0.00562 SCF Done: E(RwB97XD) = -649.910473773 A.U. after 15 cycles NFock= 15 Conv=0.73D-10 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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= 2.2705, EpsInf= 2.2374) 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845792829. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 1.17D-01 9.13D-02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 2.90D-02 4.43D-02. 87 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 5.72D-04 3.96D-03. 87 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 5.87D-06 5.05D-04. 87 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 4.34D-08 3.81D-05. 87 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 2.52D-10 2.19D-06. 79 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 1.15D-12 1.21D-07. 14 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 5.05D-15 6.98D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 615 with 93 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. D2PCM: C-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 6 0.001889242 -0.007279921 0.005233759 2 8 -0.007505634 0.007382193 -0.005652306 3 1 -0.010356244 -0.003816659 -0.003891600 4 1 0.001399542 0.002417809 -0.002411110 5 6 0.000765063 -0.001425905 0.001308550 6 1 0.001853881 0.000337731 0.000437778 7 1 -0.002926101 -0.001417307 0.000460247 8 1 0.001926475 0.000441501 0.000246499 9 6 -0.000651293 -0.000945787 0.000721468 10 7 0.000625114 0.000259765 0.000190544 11 1 0.001116465 -0.000071500 0.000168689 12 6 0.000047447 -0.000322164 0.000249513 13 1 0.000013680 -0.000028982 0.000060600 14 1 0.000374244 -0.000710291 -0.000582703 15 1 0.000142111 -0.000524339 0.000013340 16 8 0.000994333 -0.000326783 0.001491870 17 1 0.002819668 0.000333602 0.000632731 18 6 -0.000344522 -0.000172973 -0.000428598 19 1 -0.000496370 -0.000083092 -0.000345946 20 1 0.000003303 0.000020114 -0.000279927 21 1 -0.000127387 -0.000046243 -0.000350915 22 8 -0.001135322 -0.000621672 0.000297930 23 8 -0.000740952 -0.002823044 0.002416413 24 1 0.002675596 0.002164155 -0.000312590 25 7 0.003363263 0.002094031 -0.000181718 26 1 0.002152886 0.001815164 -0.000167528 27 6 0.001300404 0.000759654 -0.000099682 28 1 0.000513266 -0.000034695 0.000037070 29 1 0.000598033 0.000066307 -0.000514021 30 1 -0.000290191 0.002559329 0.001251642 ------------------------------------------------------------------- Cartesian Forces: Max 0.010356244 RMS 0.002311898 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 = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 0.49978 # 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 6 0 -1.300265 -1.343944 -0.148147 2 8 0 -1.724331 0.446282 -1.254013 3 1 0 -0.808758 0.951214 -1.174029 4 1 0 -1.763994 0.053114 -2.125014 5 6 0 -2.732302 -1.771601 -0.188189 6 1 0 -3.020818 -2.029759 -1.205953 7 1 0 -2.788684 -2.669896 0.431064 8 1 0 -3.416187 -1.019554 0.198794 9 6 0 2.514669 -0.768715 -0.014747 10 7 0 -0.794237 -0.770174 0.934724 11 1 0 0.200257 -0.505372 0.890132 12 6 0 -1.603016 0.009141 1.856805 13 1 0 -0.944283 0.396819 2.632317 14 1 0 -2.086244 0.848230 1.345662 15 1 0 -2.367468 -0.604719 2.334998 16 8 0 -0.529305 -1.902304 -1.019637 17 1 0 0.483557 -1.666747 -0.923866 18 6 0 4.004088 -0.970099 0.199814 19 1 0 4.478757 -0.040541 0.516069 20 1 0 4.131102 -1.700240 1.005210 21 1 0 4.484430 -1.363978 -0.695124 22 8 0 1.942347 -1.495573 -0.871127 23 8 0 1.932450 0.084704 0.702302 24 1 0 0.828754 1.989369 -1.811497 25 7 0 0.382296 1.775719 -0.930077 26 1 0 1.025416 1.220039 -0.359824 27 6 0 -0.038132 2.982359 -0.224460 28 1 0 -0.784727 3.519766 -0.813613 29 1 0 -0.505493 2.697407 0.721570 30 1 0 0.800119 3.649052 -0.010146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.146550 0.000000 3 H 2.561594 1.048631 0.000000 4 H 2.464714 0.956450 1.619701 0.000000 5 C 1.495066 2.659133 3.476438 2.831695 0.000000 6 H 2.132979 2.795347 3.712200 2.600507 1.088913 7 H 2.075819 3.699040 4.428191 3.872765 1.092515 8 H 2.168576 2.668652 3.545033 3.046382 1.087671 9 C 3.860363 4.580514 3.917558 4.841031 5.344769 10 N 1.325853 2.671218 2.722174 3.313642 2.453545 11 H 2.008181 3.034310 2.720389 3.641605 3.371352 12 C 2.437690 3.143724 3.271744 3.985314 2.937401 13 H 3.299691 3.964150 3.848895 4.839655 3.981747 14 H 2.766741 2.655345 2.826910 3.575143 3.103804 15 H 2.802032 3.794631 4.142919 4.548475 2.803781 16 O 1.290596 2.645538 2.871323 2.563196 2.358300 17 H 1.971791 3.073866 2.930253 3.074437 3.300600 18 C 5.328884 6.077379 5.361192 6.302584 6.794991 19 H 5.961303 6.469040 5.638956 6.779087 7.449289 20 H 5.563895 6.633078 6.015107 6.901065 6.966750 21 H 5.810532 6.491387 5.797181 6.564719 7.245989 22 O 3.325691 4.166765 3.694198 4.208043 4.732329 23 O 3.635209 4.162926 3.433028 4.653859 5.098896 24 H 4.290737 3.034823 2.040974 3.251110 5.427812 25 N 3.629700 2.512014 1.468989 3.000300 4.778555 26 H 3.468084 2.993222 2.024695 3.501201 4.806226 27 C 4.507294 3.214799 2.370885 3.895020 5.464430 28 H 4.936020 3.243934 2.593826 3.833590 5.672985 29 H 4.209583 3.233583 2.595083 4.084011 5.075270 30 H 5.418548 4.263541 3.349841 4.896745 6.472493 6 7 8 9 10 6 H 0.000000 7 H 1.772989 0.000000 8 H 1.774865 1.780825 0.000000 9 C 5.800932 5.651441 5.939997 0.000000 10 N 3.335673 2.800078 2.734667 3.442435 0.000000 11 H 4.134326 3.718827 3.717660 2.498931 1.030111 12 C 3.943065 3.258187 2.663607 4.589455 1.453165 13 H 4.993255 4.201437 3.746793 4.508854 2.065480 14 H 3.958155 3.702313 2.563722 5.062965 2.111251 15 H 3.872460 2.840307 2.415630 5.420650 2.112628 16 O 2.501718 2.792583 3.255442 3.400089 2.274079 17 H 3.534402 3.680992 4.109407 2.399661 2.427129 18 C 7.242125 7.006036 7.420440 1.518211 4.858394 19 H 7.947702 7.728934 7.961737 2.160936 5.339672 20 H 7.493183 7.010942 7.620709 2.126242 5.012879 21 H 7.552017 7.474751 7.958484 2.167305 5.556378 22 O 5.003046 5.045532 5.484999 1.260659 3.358005 23 O 5.713777 5.472704 5.484598 1.257561 2.866995 24 H 5.598149 6.310601 5.578030 3.698330 4.217927 25 N 5.112627 5.627727 4.849368 3.443688 3.367979 26 H 5.258244 5.504948 5.005563 2.508405 2.991311 27 C 5.914480 6.320066 5.254114 4.542172 3.999613 28 H 5.995936 6.623970 5.343686 5.469485 4.632532 29 H 5.691072 5.839974 4.749867 4.655915 3.486104 30 H 6.948266 7.280335 6.294186 4.738814 4.792108 11 12 13 14 15 11 H 0.000000 12 C 2.109734 0.000000 13 H 2.271372 1.088872 0.000000 14 H 2.695892 1.094919 1.778574 0.000000 15 H 2.948003 1.090815 1.765483 1.780149 0.000000 16 O 2.476065 3.616683 4.335313 3.947674 4.039325 17 H 2.172472 3.859342 4.352409 4.252028 4.458300 18 C 3.893795 5.928250 5.680837 6.458439 6.729728 19 H 4.319901 6.228002 5.837735 6.676628 7.106165 20 H 4.110048 6.043783 5.727536 6.728001 6.723088 21 H 4.648051 6.742017 6.606299 7.227200 7.530379 22 O 2.667847 4.719680 4.918120 5.161115 5.444939 23 O 1.839554 3.719961 3.478213 4.140867 4.650838 24 H 3.730621 4.826101 5.042555 4.446017 5.842820 25 N 2.923982 3.850841 4.043739 3.483234 4.887576 26 H 2.284802 3.645323 3.675638 3.567822 4.701432 27 C 3.669252 3.952285 3.958194 3.348814 4.984351 28 H 4.480477 4.486114 4.653245 3.673353 5.424960 29 H 3.283944 3.117706 3.022614 2.511518 4.119968 30 H 4.292967 4.744420 4.539005 4.244280 5.798954 16 17 18 19 20 16 O 0.000000 17 H 1.044294 0.000000 18 C 4.786202 3.760601 0.000000 19 H 5.559248 4.547480 1.090599 0.000000 20 H 5.085295 4.126383 1.094486 1.764858 0.000000 21 H 5.052984 4.018828 1.089396 1.794019 1.768911 22 O 2.509293 1.469745 2.381977 3.236480 2.890186 23 O 3.601876 2.794868 2.378400 2.556178 2.848130 24 H 4.197199 3.778125 4.783991 4.781277 5.696713 25 N 3.790368 3.443960 4.683327 4.708622 5.466367 26 H 3.549864 2.990867 3.739304 3.779129 4.476230 27 C 4.973277 4.730276 5.669345 5.485306 6.389157 28 H 5.431991 5.340469 6.642189 6.492156 7.397428 29 H 4.918303 4.767758 5.836022 5.690460 6.396699 30 H 5.796895 5.403037 5.625482 5.236637 6.382892 21 22 23 24 25 21 H 0.000000 22 O 2.551564 0.000000 23 O 3.250243 2.230034 0.000000 24 H 5.084800 3.777460 3.341419 0.000000 25 N 5.171112 3.624719 2.815523 1.010877 0.000000 26 H 4.330629 2.911485 1.799947 1.654659 1.023509 27 C 6.290130 4.938861 3.624705 2.063058 1.459670 28 H 7.185332 5.709104 4.634727 2.437460 2.101715 29 H 6.587959 5.109764 3.573536 2.949231 2.089406 30 H 6.258898 5.339769 3.807142 2.449537 2.128433 26 27 28 29 30 26 H 0.000000 27 C 2.062821 0.000000 28 H 2.961635 1.092388 0.000000 29 H 2.386569 1.092976 1.763812 0.000000 30 H 2.464373 1.092279 1.781575 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9393096 0.5949579 0.4707685 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 832.7829112427 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 832.7618234354 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.87D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000835 -0.000265 0.001248 Rot= 1.000000 0.000007 -0.000008 0.000170 Ang= 0.02 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 14061675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2152. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 2154 1538. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2152. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2155 1496. Error on total polarization charges = 0.00561 SCF Done: E(RwB97XD) = -649.912627415 A.U. after 15 cycles NFock= 15 Conv=0.59D-10 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.001807143 -0.006597890 0.004736427 2 8 -0.008200475 0.007027462 -0.005710095 3 1 -0.009206569 -0.002399256 -0.003486463 4 1 0.000970147 0.001879564 -0.002882703 5 6 0.000789377 -0.001600303 0.001407703 6 1 0.002036399 0.000265913 0.000564415 7 1 -0.003239333 -0.001709701 0.000610888 8 1 0.002191504 0.000354699 0.000293177 9 6 -0.000712082 -0.001071267 0.000819636 10 7 0.000622052 0.000269797 0.000107888 11 1 0.001085305 -0.000025949 0.000173811 12 6 0.000092034 -0.000342502 0.000239777 13 1 0.000002150 -0.000018277 0.000095582 14 1 0.000357653 -0.000761501 -0.000579998 15 1 0.000188950 -0.000562848 0.000007317 16 8 0.001168753 -0.000413566 0.001591650 17 1 0.002920956 0.000323810 0.000782620 18 6 -0.000405786 -0.000212699 -0.000450544 19 1 -0.000607306 -0.000089526 -0.000408009 20 1 0.000031549 0.000000443 -0.000312326 21 1 -0.000209448 -0.000048192 -0.000404485 22 8 -0.001131801 -0.000672973 0.000301969 23 8 -0.000858092 -0.003000101 0.002557513 24 1 0.002811139 0.002269882 -0.000182865 25 7 0.002974368 0.001783948 -0.000282284 26 1 0.002299465 0.001906715 -0.000214981 27 6 0.001288122 0.000791405 -0.000095995 28 1 0.000569270 -0.000010094 -0.000013157 29 1 0.000677963 0.000036995 -0.000529610 30 1 -0.000313406 0.002626009 0.001263139 ------------------------------------------------------------------- Cartesian Forces: Max 0.009206569 RMS 0.002228185 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 = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 0.59973 # 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 6 0 -1.295720 -1.360167 -0.136534 2 8 0 -1.744325 0.464535 -1.267864 3 1 0 -0.831820 0.946104 -1.182620 4 1 0 -1.762025 0.057118 -2.133180 5 6 0 -2.730255 -1.775725 -0.184607 6 1 0 -3.015524 -2.029211 -1.204418 7 1 0 -2.797094 -2.674495 0.432772 8 1 0 -3.410416 -1.018751 0.199589 9 6 0 2.512819 -0.771557 -0.012569 10 7 0 -0.792717 -0.769377 0.934766 11 1 0 0.202987 -0.505377 0.890583 12 6 0 -1.602766 0.008277 1.857411 13 1 0 -0.944289 0.396780 2.632586 14 1 0 -2.085373 0.846252 1.344212 15 1 0 -2.366920 -0.606190 2.335001 16 8 0 -0.526208 -1.903271 -1.015532 17 1 0 0.491010 -1.665958 -0.921716 18 6 0 4.002998 -0.970685 0.198659 19 1 0 4.477082 -0.040767 0.514964 20 1 0 4.131230 -1.700272 1.004390 21 1 0 4.483780 -1.364100 -0.696211 22 8 0 1.939499 -1.497350 -0.870362 23 8 0 1.930128 0.076939 0.708917 24 1 0 0.835896 1.995157 -1.811775 25 7 0 0.389364 1.779896 -0.930822 26 1 0 1.031232 1.224939 -0.360463 27 6 0 -0.034933 2.984350 -0.224711 28 1 0 -0.783248 3.519779 -0.813708 29 1 0 -0.503718 2.697474 0.720247 30 1 0 0.799328 3.655655 -0.007007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.193329 0.000000 3 H 2.574565 1.035297 0.000000 4 H 2.492536 0.956595 1.599732 0.000000 5 C 1.494286 2.676616 3.465320 2.844947 0.000000 6 H 2.132070 2.799776 3.690737 2.605116 1.088875 7 H 2.075016 3.722096 4.424990 3.888083 1.092434 8 H 2.168290 2.670097 3.524247 3.052294 1.087767 9 C 3.855749 4.607272 3.937764 4.843344 5.341140 10 N 1.322773 2.698087 2.725386 3.321889 2.453526 11 H 2.007924 3.064579 2.734190 3.649770 3.372496 12 C 2.437772 3.161575 3.273479 3.994066 2.936620 13 H 3.298241 3.982230 3.856190 4.847328 3.980707 14 H 2.772082 2.661759 2.822453 3.580438 3.102889 15 H 2.797220 3.809818 4.140025 4.557469 2.801473 16 O 1.288313 2.674693 2.870585 2.572840 2.358926 17 H 1.975455 3.107336 2.939527 3.084283 3.306346 18 C 5.323577 6.102644 5.381215 6.303122 6.792031 19 H 5.957391 6.491510 5.660401 6.778547 7.446152 20 H 5.556003 6.661206 6.034748 6.903856 6.964150 21 H 5.806538 6.516132 5.816291 6.564665 7.243858 22 O 3.320236 4.192560 3.707854 4.208606 4.728039 23 O 3.631275 4.190405 3.458571 4.659388 5.094106 24 H 4.313748 3.048964 2.068242 3.257068 5.439179 25 N 3.651082 2.529110 1.499967 3.007009 4.788664 26 H 3.485344 3.017499 2.055396 3.508363 4.814945 27 C 4.524620 3.218642 2.388946 3.897920 5.470346 28 H 4.953289 3.234879 2.600434 3.832627 5.677057 29 H 4.222061 3.236929 2.606886 4.086180 5.077967 30 H 5.437322 4.271203 3.374074 4.902102 6.479922 6 7 8 9 10 6 H 0.000000 7 H 1.773272 0.000000 8 H 1.774319 1.781018 0.000000 9 C 5.793511 5.658152 5.932186 0.000000 10 N 3.332291 2.810516 2.730389 3.438607 0.000000 11 H 4.131575 3.730302 3.714527 2.494365 1.031055 12 C 3.939802 3.263937 2.659090 4.587266 1.453341 13 H 4.989794 4.207707 3.742323 4.507045 2.065306 14 H 3.953351 3.705796 2.558151 5.059795 2.109232 15 H 3.869517 2.842782 2.412276 5.417591 2.113151 16 O 2.499647 2.801660 3.252315 3.394465 2.271653 17 H 3.536616 3.696405 4.110636 2.390442 2.428649 18 C 7.235244 7.014202 7.413570 1.518191 4.856054 19 H 7.940360 7.736725 7.954152 2.161174 5.336467 20 H 7.487532 7.019796 7.615025 2.125082 5.011653 21 H 7.545874 7.483507 7.952362 2.168677 5.554746 22 O 4.994669 5.051648 5.476810 1.261460 3.354614 23 O 5.705803 5.476611 5.475524 1.256987 2.860269 24 H 5.603379 6.327895 5.582150 3.701880 4.223567 25 N 5.116387 5.643979 4.852688 3.444149 3.372910 26 H 5.260987 5.521855 5.007598 2.510404 2.996949 27 C 5.914351 6.331220 5.253450 4.543444 4.001136 28 H 5.993914 6.631615 5.341071 5.470050 4.631859 29 H 5.688151 5.848100 4.746611 4.655179 3.485484 30 H 6.950150 7.293727 6.294021 4.747240 4.796087 11 12 13 14 15 11 H 0.000000 12 C 2.111715 0.000000 13 H 2.272599 1.088771 0.000000 14 H 2.696159 1.094753 1.778765 0.000000 15 H 2.949734 1.090685 1.765895 1.780595 0.000000 16 O 2.473683 3.614803 4.332874 3.944523 4.036920 17 H 2.171252 3.861413 4.352934 4.252455 4.460615 18 C 3.890418 5.927429 5.680635 6.456145 6.728498 19 H 4.315650 6.226485 5.836698 6.673850 7.104408 20 H 4.107532 6.043633 5.727962 6.726546 6.722612 21 H 4.645483 6.741695 6.606476 7.225147 7.529593 22 O 2.664660 4.717553 4.916768 5.157170 5.441854 23 O 1.831696 3.715520 3.473482 4.137594 4.644937 24 H 3.735771 4.832980 5.047397 4.451298 5.849854 25 N 2.928263 3.857649 4.048397 3.488809 4.894498 26 H 2.290219 3.652010 3.680608 3.572470 4.708078 27 C 3.671333 3.956051 3.960631 3.352206 4.988213 28 H 4.480977 4.487442 4.653601 3.674220 5.426417 29 H 3.284312 3.119748 3.023961 2.513561 4.122275 30 H 4.298311 4.748628 4.541797 4.247356 5.802883 16 17 18 19 20 16 O 0.000000 17 H 1.048737 0.000000 18 C 4.780971 3.751361 0.000000 19 H 5.553760 4.538068 1.090666 0.000000 20 H 5.080652 4.118528 1.094506 1.764400 0.000000 21 H 5.049025 4.010510 1.089366 1.793933 1.768996 22 O 2.503109 1.459173 2.382900 3.237297 2.891290 23 O 3.595628 2.787062 2.377955 2.557039 2.844404 24 H 4.205600 3.783505 4.782112 4.776707 5.696157 25 N 3.796204 3.447365 4.679720 4.702611 5.464264 26 H 3.555339 2.994016 3.736948 3.773893 4.475453 27 C 4.975499 4.731574 5.668019 5.482402 6.388528 28 H 5.432889 5.341092 6.640581 6.489525 7.396385 29 H 4.917346 4.767082 5.834204 5.687572 6.395596 30 H 5.803088 5.408448 5.631059 5.240407 6.388306 21 22 23 24 25 21 H 0.000000 22 O 2.553713 0.000000 23 O 3.251479 2.229932 0.000000 24 H 5.082927 3.781772 3.351237 0.000000 25 N 5.167591 3.625868 2.821836 1.010845 0.000000 26 H 4.328503 2.914757 1.808174 1.654599 1.022389 27 C 6.288887 4.939725 3.631276 2.062915 1.459222 28 H 7.183848 5.708603 4.640468 2.437672 2.101411 29 H 6.586188 5.108415 3.576442 2.949399 2.089395 30 H 6.264833 5.347788 3.820793 2.452709 2.130722 26 27 28 29 30 26 H 0.000000 27 C 2.061713 0.000000 28 H 2.960416 1.092510 0.000000 29 H 2.385868 1.093162 1.762765 0.000000 30 H 2.467203 1.092720 1.781510 1.773397 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9355872 0.5943089 0.4699332 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 831.8574129011 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 831.8363412824 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.87D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001130 -0.000462 0.001151 Rot= 1.000000 0.000024 0.000001 0.000164 Ang= 0.02 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 14048688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2135. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1920 362. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2135. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2152 1538. Error on total polarization charges = 0.00561 SCF Done: E(RwB97XD) = -649.914692416 A.U. after 15 cycles NFock= 15 Conv=0.54D-10 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.001703679 -0.005870896 0.004181483 2 8 -0.008491793 0.006517740 -0.006429941 3 1 -0.007941027 -0.001057922 -0.002973624 4 1 0.000495066 0.001588415 -0.002574789 5 6 0.000839374 -0.001801520 0.001514314 6 1 0.002133131 0.000161790 0.000645143 7 1 -0.003388673 -0.001814993 0.000666476 8 1 0.002352758 0.000276623 0.000339844 9 6 -0.000765311 -0.001167877 0.000883770 10 7 0.000627157 0.000276172 0.000167378 11 1 0.001007517 0.000031107 0.000171179 12 6 0.000136957 -0.000353807 0.000201683 13 1 -0.000009136 -0.000006701 0.000122070 14 1 0.000305639 -0.000769161 -0.000546886 15 1 0.000231617 -0.000591249 0.000002400 16 8 0.001277847 -0.000599220 0.001584845 17 1 0.002971812 0.000308462 0.000920062 18 6 -0.000458037 -0.000245841 -0.000448212 19 1 -0.000707452 -0.000089516 -0.000460537 20 1 0.000070427 -0.000026597 -0.000333769 21 1 -0.000305381 -0.000048539 -0.000452086 22 8 -0.001060092 -0.000696047 0.000310414 23 8 -0.000925720 -0.003095513 0.002604097 24 1 0.002797812 0.002269634 -0.000044066 25 7 0.002576305 0.001553744 -0.000352297 26 1 0.002326153 0.001898315 -0.000234729 27 6 0.001195615 0.000802747 -0.000075782 28 1 0.000602281 0.000014435 -0.000058361 29 1 0.000723558 0.000014690 -0.000516221 30 1 -0.000322085 0.002521523 0.001186143 ------------------------------------------------------------------- Cartesian Forces: Max 0.008491793 RMS 0.002130199 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 = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 0.69970 # 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 6 0 -1.291201 -1.375412 -0.125749 2 8 0 -1.765576 0.482922 -1.283439 3 1 0 -0.852755 0.944129 -1.190392 4 1 0 -1.761290 0.060238 -2.141611 5 6 0 -2.727952 -1.780415 -0.180683 6 1 0 -3.009765 -2.028947 -1.202603 7 1 0 -2.806178 -2.679572 0.434728 8 1 0 -3.403987 -1.018130 0.200539 9 6 0 2.510791 -0.774781 -0.010134 10 7 0 -0.791135 -0.768554 0.934852 11 1 0 0.205650 -0.505213 0.891069 12 6 0 -1.602421 0.007367 1.857974 13 1 0 -0.944334 0.396774 2.632929 14 1 0 -2.084617 0.844173 1.342792 15 1 0 -2.366231 -0.607796 2.334992 16 8 0 -0.522683 -1.904738 -1.011202 17 1 0 0.498912 -1.665222 -0.919129 18 6 0 4.001731 -0.971389 0.197465 19 1 0 4.475062 -0.040997 0.513671 20 1 0 4.131483 -1.700385 1.003484 21 1 0 4.482823 -1.364225 -0.697471 22 8 0 1.936701 -1.499287 -0.869558 23 8 0 1.927511 0.068619 0.715940 24 1 0 0.843228 2.001152 -1.811718 25 7 0 0.395730 1.783665 -0.931677 26 1 0 1.037285 1.230014 -0.361174 27 6 0 -0.031866 2.986439 -0.224921 28 1 0 -0.781648 3.519870 -0.813929 29 1 0 -0.501775 2.697498 0.718932 30 1 0 0.798508 3.662202 -0.003978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.240242 0.000000 3 H 2.589588 1.026943 0.000000 4 H 2.519081 0.956629 1.584776 0.000000 5 C 1.493753 2.695354 3.458181 2.857914 0.000000 6 H 2.130771 2.804287 3.673148 2.608662 1.088810 7 H 2.076084 3.746508 4.425843 3.903316 1.092399 8 H 2.167481 2.672029 3.506270 3.057285 1.087856 9 C 3.850879 4.635778 3.957411 4.846764 5.337117 10 N 1.320309 2.727003 2.730154 3.330573 2.453475 11 H 2.007917 3.096874 2.748325 3.658651 3.373547 12 C 2.438051 3.181391 3.275982 4.003088 2.935832 13 H 3.297160 4.002474 3.863388 4.855605 3.979681 14 H 2.777170 2.670090 2.818598 3.586106 3.102148 15 H 2.792879 3.826683 4.138528 4.566421 2.799018 16 O 1.286404 2.705516 2.873516 2.583234 2.359752 17 H 1.979380 3.142475 2.951152 3.095187 3.312284 18 C 5.318161 6.129431 5.400129 6.304597 6.788679 19 H 5.953093 6.515340 5.679783 6.778853 7.442521 20 H 5.548538 6.691199 6.053856 6.907690 6.961358 21 H 5.802272 6.542003 5.834369 6.565332 7.241241 22 O 3.314808 4.219870 3.722133 4.210151 4.723619 23 O 3.626814 4.219960 3.482887 4.666147 5.088831 24 H 4.335835 3.064304 2.092774 3.264888 5.451042 25 N 3.670834 2.546941 1.526587 3.014444 4.798337 26 H 3.502216 3.043804 2.083646 3.517151 4.824134 27 C 4.541091 3.223943 2.403544 3.902212 5.476654 28 H 4.969610 3.226702 2.604078 3.832948 5.681736 29 H 4.233825 3.242072 2.615915 4.089526 5.081031 30 H 5.455205 4.280112 3.394432 4.908786 6.487620 6 7 8 9 10 6 H 0.000000 7 H 1.773588 0.000000 8 H 1.773688 1.781183 0.000000 9 C 5.785452 5.665359 5.923529 0.000000 10 N 3.328607 2.821793 2.725527 3.434495 0.000000 11 H 4.128453 3.742619 3.710714 2.489680 1.031915 12 C 3.936283 3.270215 2.654124 4.584768 1.453407 13 H 4.986124 4.214554 3.737428 4.505131 2.065169 14 H 3.948386 3.709719 2.552186 5.056599 2.107225 15 H 3.866315 2.845491 2.408569 5.414134 2.113566 16 O 2.497526 2.811661 3.249046 3.388348 2.269385 17 H 3.538850 3.712877 4.111569 2.380507 2.430119 18 C 7.227703 7.022949 7.405866 1.518109 4.853499 19 H 7.932224 7.744984 7.945580 2.161289 5.332876 20 H 7.481456 7.029469 7.608777 2.123866 5.010508 21 H 7.538958 7.492767 7.945312 2.169975 5.552832 22 O 4.985878 5.058571 5.468050 1.262180 3.351262 23 O 5.697130 5.480826 5.465486 1.256472 2.853037 24 H 5.608768 6.346170 5.586061 3.705709 4.229192 25 N 5.119258 5.660368 4.854875 3.445050 3.377336 26 H 5.263785 5.539904 5.009447 2.512698 3.002845 27 C 5.914207 6.343157 5.252503 4.545109 4.002691 28 H 5.992073 6.640102 5.338469 5.470856 4.631296 29 H 5.685208 5.856956 4.743148 4.654440 3.484806 30 H 6.951893 7.307826 6.293512 4.755919 4.799996 11 12 13 14 15 11 H 0.000000 12 C 2.113472 0.000000 13 H 2.273790 1.088702 0.000000 14 H 2.696334 1.094609 1.779006 0.000000 15 H 2.951273 1.090586 1.766273 1.781006 0.000000 16 O 2.471391 3.613053 4.330639 3.941755 4.034569 17 H 2.169894 3.863347 4.353378 4.252995 4.462791 18 C 3.886983 5.926362 5.680397 6.453810 6.726973 19 H 4.311125 6.224571 5.835473 6.670858 7.102237 20 H 4.105269 6.043527 5.728620 6.725310 6.722124 21 H 4.642798 6.741051 6.606567 7.222947 7.528451 22 O 2.661677 4.715381 4.915570 5.153377 5.438670 23 O 1.823392 3.710581 3.468433 4.134199 4.638437 24 H 3.740779 4.839734 5.052158 4.456660 5.856830 25 N 2.932148 3.863935 4.052857 3.493991 4.900882 26 H 2.295809 3.658897 3.685886 3.577519 4.714953 27 C 3.673347 3.959794 3.963114 3.355714 4.992088 28 H 4.481413 4.488921 4.654141 3.675395 5.428097 29 H 3.284424 3.121801 3.025322 2.515831 4.124660 30 H 4.303479 4.752803 4.544644 4.250586 5.806826 16 17 18 19 20 16 O 0.000000 17 H 1.053328 0.000000 18 C 4.775179 3.741381 0.000000 19 H 5.547632 4.527780 1.090714 0.000000 20 H 5.075626 4.110140 1.094503 1.763954 0.000000 21 H 5.044371 4.001410 1.089349 1.793839 1.769094 22 O 2.496602 1.448182 2.383603 3.237778 2.892368 23 O 3.588957 2.778588 2.377566 2.557918 2.840695 24 H 4.214560 3.789138 4.780059 4.771586 5.695557 25 N 3.801857 3.450452 4.676380 4.696741 5.462537 26 H 3.561278 2.997257 3.734460 3.768174 4.474773 27 C 4.978228 4.733033 5.666809 5.479352 6.388175 28 H 5.434367 5.341917 6.638904 6.486548 7.395466 29 H 4.916745 4.766334 5.832172 5.684224 6.394484 30 H 5.809549 5.413751 5.636611 5.243920 6.393828 21 22 23 24 25 21 H 0.000000 22 O 2.555503 0.000000 23 O 3.252752 2.229847 0.000000 24 H 5.080745 3.786347 3.361460 0.000000 25 N 5.164146 3.627151 2.828848 1.010954 0.000000 26 H 4.326073 2.918302 1.817008 1.654204 1.021565 27 C 6.287608 4.940906 3.638414 2.062646 1.459113 28 H 7.182104 5.708279 4.646631 2.437686 2.101069 29 H 6.584073 5.107100 3.579448 2.949258 2.089286 30 H 6.270573 5.355901 3.834941 2.455404 2.133485 26 27 28 29 30 26 H 0.000000 27 C 2.060747 0.000000 28 H 2.959214 1.092544 0.000000 29 H 2.385130 1.093233 1.761899 0.000000 30 H 2.469846 1.093157 1.781340 1.773129 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9316909 0.5936020 0.4690702 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 830.8839808775 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 830.8629276232 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.87D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001374 -0.000649 0.000954 Rot= 1.000000 0.000041 0.000022 0.000157 Ang= 0.02 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 14100672. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2158. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1393 758. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2158. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2146 1647. Error on total polarization charges = 0.00560 SCF Done: E(RwB97XD) = -649.916645061 A.U. after 15 cycles NFock= 15 Conv=0.51D-10 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.001528601 -0.004774415 0.003417606 2 8 -0.007585415 0.006161016 -0.006425604 3 1 -0.007376694 -0.000233547 -0.002601438 4 1 0.000046203 0.001223924 -0.002410242 5 6 0.000860394 -0.001879958 0.001527245 6 1 0.002157877 0.000035696 0.000706100 7 1 -0.003375595 -0.001836551 0.000699721 8 1 0.002441293 0.000183969 0.000371649 9 6 -0.000779956 -0.001215101 0.000935411 10 7 0.000607551 0.000236561 0.000175844 11 1 0.000912158 0.000090291 0.000176738 12 6 0.000153505 -0.000346360 0.000172980 13 1 -0.000024289 0.000005631 0.000137617 14 1 0.000236189 -0.000753293 -0.000494893 15 1 0.000270832 -0.000603354 -0.000000521 16 8 0.001317364 -0.000753091 0.001574810 17 1 0.002966314 0.000256770 0.001020216 18 6 -0.000493734 -0.000275170 -0.000431000 19 1 -0.000792588 -0.000083982 -0.000501151 20 1 0.000117992 -0.000058942 -0.000343620 21 1 -0.000409067 -0.000046590 -0.000489664 22 8 -0.000970606 -0.000716016 0.000299592 23 8 -0.000954555 -0.003114511 0.002573418 24 1 0.002660262 0.002188473 0.000092768 25 7 0.002167275 0.001318536 -0.000365184 26 1 0.002225306 0.001846617 -0.000250683 27 6 0.001072062 0.000776980 -0.000055953 28 1 0.000597038 0.000047735 -0.000100056 29 1 0.000726918 0.000004820 -0.000466705 30 1 -0.000302635 0.002313860 0.001055000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007585415 RMS 0.001979853 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 = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 0.79965 # 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 6 0 -1.286771 -1.388852 -0.116251 2 8 0 -1.786380 0.501074 -1.300084 3 1 0 -0.873520 0.944268 -1.197879 4 1 0 -1.761690 0.062705 -2.150117 5 6 0 -2.725371 -1.785491 -0.176538 6 1 0 -3.003550 -2.029058 -1.200518 7 1 0 -2.815739 -2.684976 0.436898 8 1 0 -3.396909 -1.017702 0.201655 9 6 0 2.508571 -0.778428 -0.007385 10 7 0 -0.789511 -0.767706 0.934957 11 1 0 0.208244 -0.504853 0.891624 12 6 0 -1.602006 0.006415 1.858498 13 1 0 -0.944433 0.396812 2.633333 14 1 0 -2.084023 0.842000 1.341438 15 1 0 -2.365381 -0.609565 2.334983 16 8 0 -0.518761 -1.906647 -1.006602 17 1 0 0.507400 -1.664621 -0.916063 18 6 0 4.000271 -0.972240 0.196229 19 1 0 4.472634 -0.041227 0.512158 20 1 0 4.131909 -1.700611 1.002481 21 1 0 4.481473 -1.364356 -0.698947 22 8 0 1.933933 -1.501448 -0.868718 23 8 0 1.924611 0.059593 0.723466 24 1 0 0.850740 2.007404 -1.811307 25 7 0 0.401607 1.787266 -0.932574 26 1 0 1.043474 1.235334 -0.361966 27 6 0 -0.028889 2.988628 -0.225091 28 1 0 -0.779947 3.520078 -0.814267 29 1 0 -0.499686 2.697523 0.717669 30 1 0 0.797700 3.668679 -0.001084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.285364 0.000000 3 H 2.604638 1.019892 0.000000 4 H 2.543457 0.956730 1.572500 0.000000 5 C 1.493495 2.715224 3.453124 2.870456 0.000000 6 H 2.129044 2.809446 3.657554 2.611403 1.088688 7 H 2.079340 3.771949 4.429008 3.918343 1.092494 8 H 2.165987 2.675015 3.489343 3.061380 1.087885 9 C 3.845658 4.664204 3.977876 4.851179 5.332629 10 N 1.318381 2.756621 2.736220 3.339520 2.453337 11 H 2.008068 3.129537 2.763365 3.668099 3.374478 12 C 2.438397 3.202393 3.278978 4.012189 2.935004 13 H 3.296363 4.023868 3.870778 4.864250 3.978638 14 H 2.781577 2.680011 2.814943 3.591956 3.101498 15 H 2.789129 3.844798 4.137772 4.575206 2.796450 16 O 1.284786 2.736807 2.879263 2.594387 2.360680 17 H 1.983632 3.177914 2.965242 3.107300 3.318480 18 C 5.312628 6.155886 5.419444 6.306873 6.784879 19 H 5.948255 6.538621 5.698841 6.779772 7.438282 20 H 5.541737 6.721262 6.073820 6.912501 6.958418 21 H 5.797652 6.567128 5.852746 6.566543 7.238015 22 O 3.309353 4.246987 3.737869 4.212623 4.718994 23 O 3.621614 4.249836 3.507670 4.674003 5.082979 24 H 4.356227 3.079736 2.116512 3.274360 5.463248 25 N 3.688458 2.564496 1.551445 3.022644 4.807720 26 H 3.518063 3.070386 2.111477 3.527249 4.833627 27 C 4.555924 3.229908 2.416428 3.907601 5.483209 28 H 4.984144 3.219210 2.605900 3.834285 5.686865 29 H 4.244218 3.248276 2.623544 4.093790 5.084358 30 H 5.471462 4.289357 3.412874 4.916489 6.495443 6 7 8 9 10 6 H 0.000000 7 H 1.773874 0.000000 8 H 1.773037 1.781263 0.000000 9 C 5.776774 5.672793 5.914021 0.000000 10 N 3.324639 2.833652 2.720065 3.430082 0.000000 11 H 4.125030 3.755554 3.706238 2.484866 1.032708 12 C 3.932563 3.276840 2.648702 4.581958 1.453390 13 H 4.982291 4.221792 3.732097 4.503090 2.065088 14 H 3.943354 3.713915 2.545834 5.053417 2.105266 15 H 3.862899 2.848312 2.404520 5.410232 2.113871 16 O 2.495348 2.822338 3.245588 3.381723 2.267188 17 H 3.541256 3.730265 4.112350 2.369751 2.431606 18 C 7.219506 7.032025 7.397321 1.517956 4.850728 19 H 7.923260 7.753415 7.935970 2.161234 5.328855 20 H 7.475015 7.039792 7.602025 2.122611 5.009515 21 H 7.531199 7.502232 7.937264 2.171155 5.550577 22 O 4.976665 5.066039 5.458717 1.262878 3.347950 23 O 5.687789 5.485042 5.454487 1.255958 2.845278 24 H 5.614413 6.365211 5.589794 3.709905 4.234811 25 N 5.121642 5.676946 4.856238 3.446455 3.381467 26 H 5.266671 5.558825 5.011072 2.515447 3.008989 27 C 5.914155 6.355670 5.251319 4.547176 4.004286 28 H 5.990535 6.649253 5.335920 5.471980 4.630872 29 H 5.682371 5.866364 4.739522 4.653768 3.484111 30 H 6.953585 7.322410 6.292695 4.764859 4.803845 11 12 13 14 15 11 H 0.000000 12 C 2.115005 0.000000 13 H 2.274910 1.088660 0.000000 14 H 2.696449 1.094483 1.779284 0.000000 15 H 2.952592 1.090510 1.766607 1.781386 0.000000 16 O 2.469175 3.611374 4.328539 3.939340 4.032198 17 H 2.168475 3.865248 4.353796 4.253814 4.464898 18 C 3.883489 5.925066 5.680130 6.451480 6.725127 19 H 4.306270 6.222231 5.834028 6.667649 7.099588 20 H 4.103324 6.043549 5.729582 6.724401 6.721661 21 H 4.639951 6.740049 6.606532 7.220590 7.526876 22 O 2.658948 4.713197 4.914544 5.149807 5.435371 23 O 1.814605 3.705152 3.463051 4.130762 4.631284 24 H 3.745674 4.846378 5.056825 4.462151 5.863760 25 N 2.935796 3.869881 4.057201 3.499002 4.906929 26 H 2.301597 3.665960 3.691437 3.582950 4.722021 27 C 3.675282 3.963538 3.965643 3.359405 4.996016 28 H 4.481815 4.490577 4.654869 3.676926 5.430040 29 H 3.284303 3.123886 3.026688 2.518367 4.127148 30 H 4.308452 4.756975 4.547559 4.254034 5.810823 16 17 18 19 20 16 O 0.000000 17 H 1.058197 0.000000 18 C 4.768812 3.730514 0.000000 19 H 5.540799 4.516448 1.090744 0.000000 20 H 5.070266 4.101118 1.094484 1.763538 0.000000 21 H 5.038955 3.991310 1.089336 1.793746 1.769215 22 O 2.489761 1.436616 2.384098 3.237911 2.893467 23 O 3.581801 2.769378 2.377188 2.558757 2.836958 24 H 4.224083 3.795143 4.777868 4.765868 5.694984 25 N 3.807565 3.453547 4.673269 4.690831 5.461215 26 H 3.567657 3.000690 3.731972 3.762026 4.474363 27 C 4.981410 4.734741 5.665696 5.476063 6.388124 28 H 5.436410 5.343101 6.637206 6.483202 7.394761 29 H 4.916488 4.765670 5.829981 5.680401 6.393464 30 H 5.816218 5.418999 5.642120 5.247091 6.399482 21 22 23 24 25 21 H 0.000000 22 O 2.556868 0.000000 23 O 3.253988 2.229795 0.000000 24 H 5.078222 3.791282 3.372275 0.000000 25 N 5.160679 3.628737 2.836699 1.011114 0.000000 26 H 4.323400 2.922275 1.826727 1.653429 1.020889 27 C 6.286205 4.942439 3.646254 2.062189 1.459153 28 H 7.180079 5.708225 4.653409 2.437501 2.100644 29 H 6.581612 5.105927 3.582726 2.948836 2.089067 30 H 6.276037 5.364142 3.849728 2.457550 2.136417 26 27 28 29 30 26 H 0.000000 27 C 2.059790 0.000000 28 H 2.957954 1.092546 0.000000 29 H 2.384314 1.093248 1.761242 0.000000 30 H 2.472207 1.093571 1.781100 1.772840 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9277099 0.5929225 0.4682349 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 829.9220055142 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 829.9009724284 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.88D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001371 -0.000786 0.000819 Rot= 1.000000 0.000049 0.000056 0.000165 Ang= 0.02 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 14139723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2158. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2149 1667. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2158. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1816 728. Error on total polarization charges = 0.00559 SCF Done: E(RwB97XD) = -649.918432280 A.U. after 15 cycles NFock= 15 Conv=0.46D-10 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.001357475 -0.003772177 0.002728868 2 8 -0.006884582 0.005391168 -0.006141984 3 1 -0.006527282 0.000495491 -0.002312846 4 1 -0.000308614 0.000927641 -0.002214524 5 6 0.000853561 -0.001815854 0.001446672 6 1 0.002086506 -0.000103750 0.000718106 7 1 -0.003145575 -0.001710639 0.000681980 8 1 0.002402685 0.000101134 0.000386781 9 6 -0.000770095 -0.001237608 0.000961613 10 7 0.000567091 0.000244879 0.000167098 11 1 0.000802492 0.000146590 0.000190238 12 6 0.000152485 -0.000321956 0.000143803 13 1 -0.000042083 0.000020514 0.000140578 14 1 0.000152873 -0.000709159 -0.000412018 15 1 0.000301143 -0.000603166 0.000001143 16 8 0.001313300 -0.000825975 0.001490965 17 1 0.002922278 0.000178037 0.001082454 18 6 -0.000513894 -0.000299541 -0.000402881 19 1 -0.000858781 -0.000074992 -0.000530090 20 1 0.000172738 -0.000093593 -0.000344917 21 1 -0.000511819 -0.000044045 -0.000520347 22 8 -0.000871527 -0.000729006 0.000284289 23 8 -0.000948863 -0.003074727 0.002494712 24 1 0.002463354 0.002072736 0.000198767 25 7 0.001840787 0.001162512 -0.000343527 26 1 0.002045276 0.001756530 -0.000246937 27 6 0.000939423 0.000741614 -0.000033503 28 1 0.000570270 0.000089674 -0.000123318 29 1 0.000702077 0.000015141 -0.000399763 30 1 -0.000262698 0.002072526 0.000908592 ------------------------------------------------------------------- Cartesian Forces: Max 0.006884582 RMS 0.001801958 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 = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 0.89961 # 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 6 0 -1.282405 -1.400562 -0.107978 2 8 0 -1.807035 0.518466 -1.317485 3 1 0 -0.893818 0.946483 -1.205291 4 1 0 -1.763207 0.064602 -2.158777 5 6 0 -2.722524 -1.790787 -0.172292 6 1 0 -2.996980 -2.029631 -1.198215 7 1 0 -2.825371 -2.690442 0.439223 8 1 0 -3.389330 -1.017467 0.202917 9 6 0 2.506159 -0.782553 -0.004295 10 7 0 -0.787859 -0.766722 0.935060 11 1 0 0.210761 -0.504272 0.892295 12 6 0 -1.601561 0.005454 1.858991 13 1 0 -0.944605 0.396911 2.633785 14 1 0 -2.083665 0.839776 1.340236 15 1 0 -2.364356 -0.611518 2.334988 16 8 0 -0.514417 -1.908919 -1.001791 17 1 0 0.516590 -1.664248 -0.912503 18 6 0 3.998608 -0.973262 0.194955 19 1 0 4.469747 -0.041450 0.510397 20 1 0 4.132572 -1.700977 1.001372 21 1 0 4.479644 -1.364495 -0.700680 22 8 0 1.931196 -1.503885 -0.867830 23 8 0 1.921430 0.049789 0.731530 24 1 0 0.858405 2.013950 -1.810563 25 7 0 0.407036 1.790785 -0.933505 26 1 0 1.049693 1.240887 -0.362793 27 6 0 -0.026018 2.990956 -0.225200 28 1 0 -0.778164 3.520457 -0.814691 29 1 0 -0.497476 2.697611 0.716496 30 1 0 0.796950 3.675064 0.001645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.328264 0.000000 3 H 2.619869 1.014767 0.000000 4 H 2.565863 0.956914 1.562909 0.000000 5 C 1.493437 2.735367 3.450202 2.882512 0.000000 6 H 2.126997 2.814781 3.644255 2.613558 1.088527 7 H 2.084218 3.797383 4.434247 3.932946 1.092661 8 H 2.163920 2.678501 3.473864 3.064759 1.087859 9 C 3.840040 4.692629 3.998975 4.856640 5.327653 10 N 1.316911 2.786465 2.743611 3.348765 2.453134 11 H 2.008339 3.162376 2.779326 3.678207 3.375297 12 C 2.438791 3.224190 3.282721 4.021453 2.934135 13 H 3.295797 4.046121 3.878545 4.873313 3.977573 14 H 2.785401 2.691328 2.811908 3.598149 3.100926 15 H 2.785909 3.863681 4.138046 4.583933 2.793817 16 O 1.283407 2.768162 2.887677 2.606314 2.361727 17 H 1.988259 3.213640 2.981759 3.120831 3.325023 18 C 5.306925 6.182089 5.438929 6.309970 6.780622 19 H 5.942796 6.561453 5.717293 6.781257 7.433371 20 H 5.535601 6.751441 6.094506 6.918382 6.955422 21 H 5.792565 6.591535 5.871061 6.568223 7.234096 22 O 3.303829 4.273929 3.754849 4.216077 4.714148 23 O 3.615639 4.280137 3.532839 4.683015 5.076506 24 H 4.375015 3.095832 2.139189 3.285432 5.475674 25 N 3.704106 2.582315 1.574464 3.031659 4.816767 26 H 3.532827 3.097455 2.138624 3.538588 4.843238 27 C 4.569210 3.237023 2.427658 3.914089 5.489900 28 H 4.997012 3.212994 2.606009 3.836641 5.692321 29 H 4.253339 3.255872 2.629982 4.099025 5.087878 30 H 5.486138 4.299413 3.429365 4.925166 6.503266 6 7 8 9 10 6 H 0.000000 7 H 1.774070 0.000000 8 H 1.772452 1.781218 0.000000 9 C 5.767599 5.679962 5.903805 0.000000 10 N 3.320545 2.845700 2.714140 3.425375 0.000000 11 H 4.121475 3.768649 3.701252 2.479952 1.033418 12 C 3.928775 3.283490 2.642928 4.578881 1.453277 13 H 4.978411 4.229081 3.726428 4.500930 2.065012 14 H 3.938449 3.718117 2.539214 5.050367 2.103359 15 H 3.859376 2.851032 2.400228 5.405869 2.114055 16 O 2.493245 2.833338 3.242087 3.374549 2.265122 17 H 3.544053 3.748192 4.113234 2.358096 2.433235 18 C 7.210762 7.040956 7.388075 1.517720 4.847750 19 H 7.913548 7.761506 7.925418 2.160976 5.324358 20 H 7.468381 7.050391 7.594980 2.121341 5.008780 21 H 7.522623 7.511376 7.928283 2.172154 5.547934 22 O 4.967141 5.073582 5.448954 1.263565 3.344710 23 O 5.677910 5.488754 5.442668 1.255444 2.836963 24 H 5.620455 6.384595 5.593465 3.714583 4.240373 25 N 5.123767 5.693350 4.856968 3.448451 3.385285 26 H 5.269704 5.578055 5.012496 2.518754 3.015214 27 C 5.914361 6.368368 5.250010 4.549735 4.005839 28 H 5.989467 6.658725 5.333523 5.473519 4.630510 29 H 5.679830 5.875976 4.735863 4.653268 3.483346 30 H 6.955366 7.337053 6.291684 4.774073 4.807529 11 12 13 14 15 11 H 0.000000 12 C 2.116325 0.000000 13 H 2.275915 1.088639 0.000000 14 H 2.696574 1.094361 1.779567 0.000000 15 H 2.953658 1.090452 1.766890 1.781734 0.000000 16 O 2.467079 3.609816 4.326583 3.937379 4.029841 17 H 2.167111 3.867253 4.354265 4.255150 4.467023 18 C 3.879951 5.923579 5.679843 6.449250 6.722940 19 H 4.301048 6.219460 5.832336 6.664264 7.096413 20 H 4.101780 6.043814 5.730936 6.723977 6.721274 21 H 4.636908 6.738674 6.606337 7.218115 7.524799 22 O 2.656532 4.711054 4.913712 5.146593 5.431955 23 O 1.805330 3.699269 3.457343 4.127395 4.623458 24 H 3.750510 4.852949 5.061411 4.467885 5.870679 25 N 2.939278 3.875552 4.061450 3.503985 4.912710 26 H 2.307517 3.673114 3.697161 3.588751 4.729182 27 C 3.677156 3.967292 3.968207 3.363343 5.000021 28 H 4.482211 4.492416 4.655773 3.678871 5.432283 29 H 3.283986 3.126022 3.028060 2.521230 4.129782 30 H 4.313203 4.761158 4.550545 4.257772 5.814906 16 17 18 19 20 16 O 0.000000 17 H 1.063396 0.000000 18 C 4.761833 3.718653 0.000000 19 H 5.533177 4.503951 1.090756 0.000000 20 H 5.064624 4.091405 1.094452 1.763171 0.000000 21 H 5.032665 3.980016 1.089322 1.793670 1.769368 22 O 2.482544 1.424368 2.384379 3.237664 2.894619 23 O 3.574113 2.759410 2.376808 2.559521 2.833222 24 H 4.234106 3.801642 4.775605 4.759550 5.694544 25 N 3.813338 3.456833 4.670413 4.684822 5.460381 26 H 3.574358 3.004361 3.729563 3.755479 4.474333 27 C 4.985017 4.736848 5.664730 5.472522 6.388472 28 H 5.438997 5.344821 6.635544 6.479476 7.394375 29 H 4.916596 4.765268 5.827700 5.676111 6.392658 30 H 5.823008 5.424252 5.647558 5.249833 6.405282 21 22 23 24 25 21 H 0.000000 22 O 2.557725 0.000000 23 O 3.255132 2.229787 0.000000 24 H 5.075342 3.796682 3.383812 0.000000 25 N 5.157144 3.630734 2.845486 1.011319 0.000000 26 H 4.320503 2.926754 1.837439 1.652348 1.020346 27 C 6.284666 4.944417 3.654907 2.061582 1.459329 28 H 7.177764 5.708544 4.660916 2.437146 2.100138 29 H 6.578816 5.105009 3.586404 2.948191 2.088774 30 H 6.281134 5.372524 3.865204 2.459100 2.139402 26 27 28 29 30 26 H 0.000000 27 C 2.058841 0.000000 28 H 2.956638 1.092517 0.000000 29 H 2.383410 1.093213 1.760793 0.000000 30 H 2.474249 1.093955 1.780812 1.772558 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9236847 0.5922614 0.4674253 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 828.9746998932 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 828.9536898668 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.87D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001407 -0.000969 0.000722 Rot= 1.000000 0.000058 0.000087 0.000171 Ang= 0.02 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 14061675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 2161. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 2143 1661. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 2161. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2149 1498. Error on total polarization charges = 0.00559 SCF Done: E(RwB97XD) = -649.920060130 A.U. after 15 cycles NFock= 15 Conv=0.42D-10 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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= 2.2705, EpsInf= 2.2374) 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845792829. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 1.14D-01 9.65D-02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 2.78D-02 6.76D-02. 87 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 5.54D-04 3.73D-03. 87 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 5.80D-06 4.41D-04. 87 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 4.40D-08 3.27D-05. 87 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 2.59D-10 1.84D-06. 82 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 1.13D-12 1.16D-07. 12 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 4.99D-15 6.76D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 616 with 93 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. D2PCM: C-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 6 0.001275993 -0.003195831 0.002288502 2 8 -0.005868826 0.004892555 -0.005815613 3 1 -0.005955623 0.000895555 -0.002117523 4 1 -0.000592152 0.000699902 -0.001976242 5 6 0.000823250 -0.001631857 0.001284735 6 1 0.001936896 -0.000238944 0.000691525 7 1 -0.002744881 -0.001495198 0.000642721 8 1 0.002256722 0.000030257 0.000375962 9 6 -0.000742394 -0.001231298 0.000970557 10 7 0.000501775 0.000270666 0.000134694 11 1 0.000693764 0.000197770 0.000209794 12 6 0.000135775 -0.000284016 0.000120506 13 1 -0.000061373 0.000038815 0.000136396 14 1 0.000056108 -0.000638126 -0.000301862 15 1 0.000320948 -0.000591900 0.000007861 16 8 0.001239015 -0.000826833 0.001377751 17 1 0.002861170 0.000089064 0.001107367 18 6 -0.000519315 -0.000318883 -0.000367628 19 1 -0.000903381 -0.000065039 -0.000547463 20 1 0.000232716 -0.000127774 -0.000340126 21 1 -0.000606547 -0.000041635 -0.000543720 22 8 -0.000769860 -0.000738412 0.000268259 23 8 -0.000914489 -0.002983836 0.002364970 24 1 0.002221932 0.001928741 0.000279727 25 7 0.001551151 0.001048042 -0.000312186 26 1 0.001798640 0.001629966 -0.000231411 27 6 0.000803095 0.000696828 -0.000012615 28 1 0.000524785 0.000140208 -0.000127740 29 1 0.000653813 0.000042345 -0.000321903 30 1 -0.000208708 0.001808868 0.000754705 ------------------------------------------------------------------- Cartesian Forces: Max 0.005955623 RMS 0.001637030 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 = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 0.99957 # 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 6 0 -1.277977 -1.411405 -0.100395 2 8 0 -1.826862 0.535913 -1.335853 3 1 0 -0.913870 0.950237 -1.212813 4 1 0 -1.765518 0.065933 -2.167077 5 6 0 -2.719515 -1.796031 -0.168155 6 1 0 -2.990353 -2.030708 -1.195817 7 1 0 -2.834433 -2.695576 0.441588 8 1 0 -3.381616 -1.017423 0.204230 9 6 0 2.503631 -0.787039 -0.000924 10 7 0 -0.786235 -0.765692 0.935236 11 1 0 0.213123 -0.503485 0.893102 12 6 0 -1.601150 0.004518 1.859464 13 1 0 -0.944864 0.397083 2.634258 14 1 0 -2.083627 0.837615 1.339330 15 1 0 -2.363190 -0.613607 2.335041 16 8 0 -0.509876 -1.911595 -0.996893 17 1 0 0.526574 -1.664165 -0.908578 18 6 0 3.996780 -0.974445 0.193674 19 1 0 4.466460 -0.041665 0.508417 20 1 0 4.133514 -1.701497 1.000171 21 1 0 4.477320 -1.364638 -0.702658 22 8 0 1.928502 -1.506592 -0.866906 23 8 0 1.918117 0.039426 0.739869 24 1 0 0.865964 2.020623 -1.809548 25 7 0 0.412092 1.794326 -0.934397 26 1 0 1.055648 1.246500 -0.363600 27 6 0 -0.023329 2.993367 -0.225236 28 1 0 -0.776386 3.521052 -0.815132 29 1 0 -0.495243 2.697827 0.715484 30 1 0 0.796318 3.681142 0.004115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.370586 0.000000 3 H 2.635792 1.010127 0.000000 4 H 2.586774 0.956858 1.554965 0.000000 5 C 1.493507 2.756503 3.448717 2.893564 0.000000 6 H 2.125022 2.821500 3.632919 2.615238 1.088355 7 H 2.089353 3.823220 4.440445 3.946345 1.092782 8 H 2.161786 2.683648 3.459692 3.067333 1.087786 9 C 3.834095 4.720742 4.020711 4.862655 5.322339 10 N 1.315784 2.816899 2.752238 3.357818 2.452885 11 H 2.008664 3.195328 2.796121 3.688353 3.375990 12 C 2.439329 3.247056 3.287190 4.030362 2.933250 13 H 3.295440 4.069272 3.886759 4.882208 3.976513 14 H 2.789260 2.704358 2.809706 3.604383 3.100477 15 H 2.783077 3.883878 4.139251 4.592173 2.791252 16 O 1.282138 2.799936 2.898261 2.618509 2.362767 17 H 1.993351 3.249857 3.000423 3.135403 3.332073 18 C 5.300988 6.207692 5.458671 6.313447 6.776028 19 H 5.936782 6.583375 5.735368 6.782875 7.427906 20 H 5.529885 6.781525 6.115968 6.924872 6.952548 21 H 5.786911 6.614812 5.889298 6.569938 7.229538 22 O 3.298197 4.300522 3.772895 4.220079 4.709150 23 O 3.609150 4.310450 3.558468 4.692569 5.069619 24 H 4.392779 3.111281 2.160933 3.297475 5.487867 25 N 3.718683 2.599555 1.596302 3.041189 4.825428 26 H 3.546765 3.123951 2.165164 3.550387 4.852531 27 C 4.581675 3.244269 2.437776 3.921203 5.496455 28 H 5.009150 3.207134 2.605022 3.839789 5.697868 29 H 4.261939 3.264210 2.635839 4.104829 5.091460 30 H 5.499788 4.309183 3.444344 4.934250 6.510775 6 7 8 9 10 6 H 0.000000 7 H 1.774107 0.000000 8 H 1.771995 1.780995 0.000000 9 C 5.758328 5.686234 5.893327 0.000000 10 N 3.316593 2.857141 2.708088 3.420536 0.000000 11 H 4.118040 3.781101 3.696055 2.475099 1.034042 12 C 3.925146 3.289660 2.637086 4.575678 1.453103 13 H 4.974703 4.235896 3.720702 4.498717 2.064918 14 H 3.934006 3.721974 2.532666 5.047645 2.101693 15 H 3.855966 2.853389 2.395958 5.401181 2.114089 16 O 2.491290 2.843839 3.238693 3.367165 2.263314 17 H 3.547624 3.766049 4.114677 2.345621 2.435235 18 C 7.201834 7.049058 7.378529 1.517393 4.844659 19 H 7.903465 7.768574 7.914349 2.160487 5.319510 20 H 7.461918 7.060629 7.588060 2.120127 5.008380 21 H 7.513521 7.519469 7.918704 2.172900 5.544947 22 O 4.957622 5.080491 5.439115 1.264300 3.341622 23 O 5.667928 5.491442 5.430562 1.254849 2.828409 24 H 5.626823 6.403365 5.597050 3.719683 4.245839 25 N 5.125999 5.708982 4.857430 3.450993 3.388982 26 H 5.272836 5.596518 5.013691 2.522592 3.021328 27 C 5.914946 6.380519 5.248711 4.552726 4.007398 28 H 5.989041 6.667935 5.331424 5.475500 4.630341 29 H 5.677824 5.885203 4.732400 4.653040 3.482661 30 H 6.957295 7.350937 6.290604 4.783261 4.811007 11 12 13 14 15 11 H 0.000000 12 C 2.117429 0.000000 13 H 2.276748 1.088635 0.000000 14 H 2.696799 1.094246 1.779800 0.000000 15 H 2.954438 1.090393 1.767109 1.782033 0.000000 16 O 2.465275 3.608482 4.324866 3.936088 4.027571 17 H 2.165982 3.869595 4.354947 4.257363 4.469393 18 C 3.876476 5.921997 5.679559 6.447281 6.720482 19 H 4.295595 6.216377 5.830448 6.660869 7.092798 20 H 4.100751 6.044438 5.732730 6.724206 6.721052 21 H 4.633725 6.736976 6.605963 7.215653 7.522249 22 O 2.654501 4.709032 4.913080 5.143924 5.428490 23 O 1.795894 3.693230 3.451563 4.124368 4.615259 24 H 3.755215 4.859319 5.065807 4.473816 5.877434 25 N 2.942664 3.881007 4.065577 3.509094 4.918288 26 H 2.313351 3.680096 3.702798 3.594747 4.736150 27 C 3.678935 3.970984 3.970721 3.367486 5.004021 28 H 4.482643 4.494409 4.656808 3.681225 5.434790 29 H 3.283554 3.128200 3.029402 2.524388 4.132528 30 H 4.317583 4.765264 4.553506 4.261752 5.818984 16 17 18 19 20 16 O 0.000000 17 H 1.069228 0.000000 18 C 4.754539 3.705806 0.000000 19 H 5.525080 4.490332 1.090752 0.000000 20 H 5.058999 4.081020 1.094412 1.762871 0.000000 21 H 5.025719 3.967431 1.089302 1.793621 1.769548 22 O 2.475199 1.411371 2.384488 3.237090 2.895866 23 O 3.566226 2.748816 2.376364 2.560117 2.829585 24 H 4.244489 3.808491 4.773399 4.752848 5.694346 25 N 3.819395 3.460482 4.667828 4.678725 5.460064 26 H 3.581269 3.008138 3.727386 3.748789 4.474797 27 C 4.989072 4.739405 5.663947 5.468809 6.389265 28 H 5.442216 5.347234 6.634026 6.475505 7.394420 29 H 4.917237 4.765361 5.825474 5.671524 6.392221 30 H 5.829826 5.429373 5.652733 5.252005 6.411069 21 22 23 24 25 21 H 0.000000 22 O 2.558046 0.000000 23 O 3.256040 2.229799 0.000000 24 H 5.072188 3.802474 3.395835 0.000000 25 N 5.153526 3.633195 2.854986 1.011484 0.000000 26 H 4.317503 2.931672 1.848925 1.651064 1.019846 27 C 6.282991 4.946818 3.664206 2.060853 1.459520 28 H 7.175238 5.709317 4.669057 2.436691 2.099592 29 H 6.575799 5.104472 3.590543 2.947419 2.088463 30 H 6.285634 5.380809 3.880962 2.459989 2.142081 26 27 28 29 30 26 H 0.000000 27 C 2.057883 0.000000 28 H 2.955303 1.092485 0.000000 29 H 2.382444 1.093161 1.760547 0.000000 30 H 2.475874 1.094285 1.780503 1.772311 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9195516 0.5916228 0.4666319 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 828.0380929828 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 828.0171081143 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.87D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001354 -0.001063 0.000598 Rot= 1.000000 0.000058 0.000121 0.000184 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 14113683. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2161. Iteration 1 A*A^-1 deviation from orthogonality is 4.08D-15 for 2146 1663. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2161. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2133 1241. Error on total polarization charges = 0.00558 SCF Done: E(RwB97XD) = -649.921539258 A.U. after 15 cycles NFock= 15 Conv=0.40D-10 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.001207882 -0.002806641 0.001965921 2 8 -0.005242624 0.004549076 -0.005268159 3 1 -0.005181507 0.001227994 -0.002001076 4 1 -0.000757065 0.000403546 -0.001953809 5 6 0.000814388 -0.001407519 0.001097288 6 1 0.001765525 -0.000352373 0.000643077 7 1 -0.002314195 -0.001300139 0.000625859 8 1 0.002060659 -0.000009026 0.000346732 9 6 -0.000696945 -0.001235819 0.000937228 10 7 0.000425193 0.000278282 0.000070341 11 1 0.000609072 0.000235746 0.000232593 12 6 0.000105768 -0.000250124 0.000119569 13 1 -0.000081014 0.000056392 0.000128213 14 1 -0.000035772 -0.000563496 -0.000200879 15 1 0.000323754 -0.000573650 0.000024517 16 8 0.001222683 -0.000778401 0.001309336 17 1 0.002783902 -0.000016349 0.001090565 18 6 -0.000508885 -0.000336554 -0.000340505 19 1 -0.000926672 -0.000057048 -0.000555467 20 1 0.000290394 -0.000158443 -0.000332831 21 1 -0.000683915 -0.000039953 -0.000559949 22 8 -0.000708906 -0.000755978 0.000257944 23 8 -0.000894286 -0.002837408 0.002242177 24 1 0.001988102 0.001787910 0.000304969 25 7 0.001284061 0.000945630 -0.000248232 26 1 0.001545810 0.001490225 -0.000201243 27 6 0.000690514 0.000659012 0.000004429 28 1 0.000471286 0.000188252 -0.000114286 29 1 0.000593427 0.000080029 -0.000248014 30 1 -0.000150634 0.001576826 0.000623693 ------------------------------------------------------------------- Cartesian Forces: Max 0.005268159 RMS 0.001488215 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 = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 1.09953 # 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 6 0 -1.273398 -1.421827 -0.093204 2 8 0 -1.846103 0.553648 -1.354640 3 1 0 -0.933160 0.955294 -1.220743 4 1 0 -1.768580 0.066720 -2.175306 5 6 0 -2.716298 -1.801103 -0.164226 6 1 0 -2.983742 -2.032281 -1.193402 7 1 0 -2.842701 -2.700374 0.444061 8 1 0 -3.373906 -1.017498 0.205505 9 6 0 2.500975 -0.791902 0.002673 10 7 0 -0.784684 -0.764496 0.935340 11 1 0 0.215375 -0.502509 0.894060 12 6 0 -1.600827 0.003613 1.859945 13 1 0 -0.945216 0.397330 2.634737 14 1 0 -2.083934 0.835522 1.338712 15 1 0 -2.361925 -0.615830 2.335177 16 8 0 -0.504999 -1.914431 -0.991860 17 1 0 0.537267 -1.664438 -0.904346 18 6 0 3.994810 -0.975797 0.192371 19 1 0 4.462794 -0.041878 0.506222 20 1 0 4.134765 -1.702176 0.998876 21 1 0 4.474510 -1.364795 -0.704890 22 8 0 1.925796 -1.509635 -0.865904 23 8 0 1.914613 0.028593 0.748451 24 1 0 0.873318 2.027370 -1.808323 25 7 0 0.416712 1.797861 -0.935210 26 1 0 1.061186 1.252080 -0.364340 27 6 0 -0.020810 2.995875 -0.225194 28 1 0 -0.774646 3.521884 -0.815536 29 1 0 -0.493040 2.698235 0.714646 30 1 0 0.795847 3.686944 0.006345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.412823 0.000000 3 H 2.652887 1.006336 0.000000 4 H 2.606938 0.957393 1.548767 0.000000 5 C 1.493605 2.778341 3.448701 2.903683 0.000000 6 H 2.123291 2.829708 3.623705 2.616593 1.088197 7 H 2.094289 3.849311 4.447677 3.958741 1.093014 8 H 2.159825 2.690118 3.447221 3.069342 1.087744 9 C 3.827779 4.748673 4.042614 4.869284 5.316605 10 N 1.314850 2.847477 2.761959 3.366763 2.452496 11 H 2.009051 3.228283 2.813666 3.698798 3.376541 12 C 2.440058 3.270514 3.292737 4.039230 2.932328 13 H 3.295254 4.092819 3.895664 4.891191 3.975429 14 H 2.793381 2.718485 2.808814 3.610931 3.100080 15 H 2.780568 3.904933 4.141783 4.600260 2.788811 16 O 1.280890 2.832240 2.910503 2.630996 2.363825 17 H 1.998829 3.286810 3.020803 3.151059 3.339482 18 C 5.294763 6.232874 5.478220 6.317389 6.771061 19 H 5.930217 6.604517 5.752658 6.784719 7.421843 20 H 5.524442 6.811649 6.137810 6.932092 6.949795 21 H 5.780645 6.637224 5.906929 6.571722 7.224293 22 O 3.292357 4.327034 3.791492 4.224670 4.703865 23 O 3.602155 4.340698 3.584175 4.702735 5.062224 24 H 4.409874 3.126169 2.181275 3.310355 5.499601 25 N 3.732538 2.616166 1.616665 3.051261 4.833500 26 H 3.559997 3.149735 2.190645 3.562619 4.861210 27 C 4.593745 3.251433 2.446931 3.929069 5.502760 28 H 5.021036 3.201419 2.603211 3.843832 5.703369 29 H 4.270421 3.272916 2.641455 4.111411 5.095031 30 H 5.512825 4.318533 3.457908 4.943877 6.517893 6 7 8 9 10 6 H 0.000000 7 H 1.774127 0.000000 8 H 1.771709 1.780775 0.000000 9 C 5.749022 5.691394 5.882709 0.000000 10 N 3.312805 2.867824 2.701989 3.415578 0.000000 11 H 4.114857 3.792749 3.690835 2.470281 1.034630 12 C 3.921765 3.295227 2.631283 4.572427 1.452919 13 H 4.971242 4.242085 3.715030 4.496473 2.064839 14 H 3.930082 3.725411 2.526236 5.045285 2.100194 15 H 3.852773 2.855309 2.391850 5.396237 2.114080 16 O 2.489714 2.853845 3.235553 3.359322 2.261565 17 H 3.551952 3.783590 4.116743 2.332414 2.437600 18 C 7.192823 7.056137 7.368846 1.517019 4.841510 19 H 7.893119 7.774428 7.902920 2.159822 5.314353 20 H 7.455748 7.070307 7.581448 2.119029 5.008418 21 H 7.503979 7.526316 7.908671 2.173405 5.541646 22 O 4.948128 5.086495 5.429269 1.265068 3.338624 23 O 5.657904 5.492901 5.418259 1.254280 2.819596 24 H 5.633454 6.421339 5.600503 3.725222 4.251020 25 N 5.128327 5.723660 4.857599 3.454078 3.392342 26 H 5.275965 5.613888 5.014554 2.526966 3.027042 27 C 5.915973 6.392044 5.247468 4.556159 4.008831 28 H 5.989294 6.676821 5.329603 5.477949 4.630197 29 H 5.676445 5.893989 4.729196 4.653181 3.481992 30 H 6.959470 7.363998 6.289538 4.792447 4.814191 11 12 13 14 15 11 H 0.000000 12 C 2.118416 0.000000 13 H 2.277419 1.088642 0.000000 14 H 2.697196 1.094143 1.779993 0.000000 15 H 2.955019 1.090332 1.767284 1.782314 0.000000 16 O 2.463566 3.607288 4.323221 3.935332 4.025384 17 H 2.165169 3.872356 4.355887 4.260493 4.472069 18 C 3.873048 5.920406 5.679304 6.445627 6.717833 19 H 4.289891 6.213062 5.828384 6.657516 7.088814 20 H 4.100219 6.045508 5.734995 6.725148 6.721073 21 H 4.630379 6.735031 6.605424 7.213244 7.519295 22 O 2.652794 4.707148 4.912607 5.141792 5.424975 23 O 1.786248 3.687054 3.445674 4.121641 4.606708 24 H 3.759794 4.865509 5.069998 4.479918 5.884037 25 N 2.945924 3.886217 4.069503 3.514264 4.923633 26 H 2.318954 3.686791 3.708194 3.600790 4.742801 27 C 3.680652 3.974656 3.973180 3.371855 5.008066 28 H 4.483146 4.496556 4.657931 3.683960 5.437566 29 H 3.283109 3.130478 3.030738 2.527866 4.135442 30 H 4.321632 4.769362 4.556458 4.266023 5.823130 16 17 18 19 20 16 O 0.000000 17 H 1.075394 0.000000 18 C 4.746758 3.692102 0.000000 19 H 5.516310 4.475731 1.090742 0.000000 20 H 5.053265 4.070095 1.094379 1.762641 0.000000 21 H 5.017964 3.953663 1.089269 1.793611 1.769766 22 O 2.467486 1.397660 2.384481 3.236264 2.897244 23 O 3.557885 2.737732 2.375973 2.560638 2.826190 24 H 4.254899 3.815698 4.771321 4.745866 5.694464 25 N 3.825425 3.464535 4.665555 4.672595 5.460299 26 H 3.587967 3.012005 3.725522 3.742077 4.475810 27 C 4.993327 4.742490 5.663369 5.464945 6.390527 28 H 5.445854 5.350415 6.632702 6.471339 7.394945 29 H 4.918231 4.766087 5.823408 5.666741 6.392259 30 H 5.836439 5.434475 5.657661 5.253617 6.416861 21 22 23 24 25 21 H 0.000000 22 O 2.557899 0.000000 23 O 3.256809 2.229891 0.000000 24 H 5.068820 3.808710 3.408298 0.000000 25 N 5.149870 3.636161 2.865088 1.011677 0.000000 26 H 4.314486 2.937037 1.861064 1.649684 1.019370 27 C 6.281198 4.949687 3.674045 2.060040 1.459721 28 H 7.172553 5.710614 4.677740 2.436182 2.099027 29 H 6.572659 5.104417 3.595125 2.946586 2.088144 30 H 6.289554 5.389067 3.896908 2.460327 2.144506 26 27 28 29 30 26 H 0.000000 27 C 2.056915 0.000000 28 H 2.953958 1.092455 0.000000 29 H 2.381427 1.093110 1.760443 0.000000 30 H 2.477171 1.094585 1.780220 1.772136 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9153544 0.5910200 0.4658522 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 827.1150136468 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 827.0940561270 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.86D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001330 -0.001114 0.000568 Rot= 1.000000 0.000053 0.000146 0.000197 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 14152752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2132. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2155 1457. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2132. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2026 250. Error on total polarization charges = 0.00557 SCF Done: E(RwB97XD) = -649.922877747 A.U. after 15 cycles NFock= 15 Conv=0.39D-10 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.001060710 -0.002083049 0.001484136 2 8 -0.004542809 0.003792024 -0.005150764 3 1 -0.004515854 0.001446634 -0.001899521 4 1 -0.000924272 0.000450123 -0.001406336 5 6 0.000777758 -0.001318762 0.001004466 6 1 0.001605929 -0.000439291 0.000588540 7 1 -0.001901535 -0.001062608 0.000572134 8 1 0.001880132 -0.000041074 0.000288450 9 6 -0.000673385 -0.001196747 0.000926670 10 7 0.000383738 0.000238833 0.000123954 11 1 0.000518926 0.000257910 0.000247732 12 6 0.000077188 -0.000224381 0.000103251 13 1 -0.000099709 0.000071005 0.000117850 14 1 -0.000122353 -0.000491817 -0.000106019 15 1 0.000313558 -0.000552970 0.000047950 16 8 0.001120198 -0.000841368 0.001228167 17 1 0.002788046 -0.000087357 0.001068169 18 6 -0.000505189 -0.000345113 -0.000311646 19 1 -0.000932575 -0.000054887 -0.000558212 20 1 0.000341489 -0.000180727 -0.000330814 21 1 -0.000741117 -0.000040310 -0.000572551 22 8 -0.000625581 -0.000766347 0.000262232 23 8 -0.000837234 -0.002711512 0.002058175 24 1 0.001748272 0.001637038 0.000332432 25 7 0.001064602 0.000869245 -0.000235794 26 1 0.001310637 0.001329110 -0.000148819 27 6 0.000580180 0.000627853 0.000029846 28 1 0.000418888 0.000231742 -0.000087663 29 1 0.000530762 0.000126619 -0.000183739 30 1 -0.000099400 0.001360185 0.000507726 ------------------------------------------------------------------- Cartesian Forces: Max 0.005150764 RMS 0.001336978 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 = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 1.19950 # 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 6 0 -1.268840 -1.430728 -0.087074 2 8 0 -1.864601 0.570647 -1.373885 3 1 0 -0.952069 0.961651 -1.229276 4 1 0 -1.772638 0.067339 -2.183292 5 6 0 -2.712866 -1.806093 -0.160429 6 1 0 -2.977057 -2.034413 -1.190919 7 1 0 -2.850068 -2.704783 0.446688 8 1 0 -3.366150 -1.017721 0.206643 9 6 0 2.498142 -0.797240 0.006597 10 7 0 -0.783171 -0.763224 0.935564 11 1 0 0.217496 -0.501350 0.895239 12 6 0 -1.600602 0.002727 1.860447 13 1 0 -0.945704 0.397683 2.635239 14 1 0 -2.084652 0.833482 1.338430 15 1 0 -2.360565 -0.618215 2.335441 16 8 0 -0.499792 -1.917631 -0.986573 17 1 0 0.549173 -1.665091 -0.899716 18 6 0 3.992639 -0.977355 0.191017 19 1 0 4.458676 -0.042111 0.503753 20 1 0 4.136385 -1.703038 0.997434 21 1 0 4.471125 -1.364974 -0.707442 22 8 0 1.923060 -1.513146 -0.864770 23 8 0 1.910893 0.017096 0.757316 24 1 0 0.880571 2.034302 -1.806880 25 7 0 0.420944 1.801478 -0.936009 26 1 0 1.066327 1.257662 -0.364985 27 6 0 -0.018432 2.998556 -0.225054 28 1 0 -0.772924 3.523025 -0.815858 29 1 0 -0.490842 2.698904 0.713979 30 1 0 0.795540 3.692562 0.008376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.452819 0.000000 3 H 2.669916 1.003250 0.000000 4 H 2.625291 0.957557 1.543786 0.000000 5 C 1.493818 2.800165 3.450108 2.913031 0.000000 6 H 2.121536 2.838551 3.616414 2.617783 1.088043 7 H 2.099619 3.874800 4.455782 3.970178 1.093188 8 H 2.157673 2.697338 3.436213 3.070574 1.087682 9 C 3.821025 4.776021 4.065100 4.876748 5.310394 10 N 1.314239 2.877891 2.773131 3.375818 2.452040 11 H 2.009446 3.260864 2.832282 3.709635 3.376952 12 C 2.440840 3.294410 3.299473 4.047913 2.931365 13 H 3.295222 4.116718 3.905455 4.900122 3.974323 14 H 2.797188 2.733890 2.809321 3.617576 3.099772 15 H 2.778601 3.926637 4.145727 4.608101 2.786492 16 O 1.279690 2.864305 2.924676 2.644311 2.364878 17 H 2.005114 3.324105 3.043373 3.168547 3.347734 18 C 5.288293 6.257195 5.497920 6.321958 6.765657 19 H 5.922986 6.624563 5.769497 6.786860 7.415105 20 H 5.519670 6.841391 6.160452 6.940303 6.947194 21 H 5.773766 6.658243 5.924233 6.573753 7.218278 22 O 3.286309 4.352904 3.811018 4.230203 4.698268 23 O 3.594425 4.370675 3.610442 4.713608 5.054248 24 H 4.425396 3.140978 2.200631 3.324176 5.511100 25 N 3.744758 2.632565 1.635995 3.061822 4.841162 26 H 3.571789 3.174934 2.215523 3.575308 4.869367 27 C 4.604467 3.259279 2.455427 3.937508 5.508975 28 H 5.031573 3.196825 2.600700 3.848515 5.708980 29 H 4.277947 3.282662 2.647078 4.118534 5.098723 30 H 5.524389 4.328204 3.470417 4.953907 6.524769 6 7 8 9 10 6 H 0.000000 7 H 1.774057 0.000000 8 H 1.771507 1.780489 0.000000 9 C 5.739550 5.695239 5.871843 0.000000 10 N 3.309228 2.877624 2.695900 3.410447 0.000000 11 H 4.111873 3.803454 3.685555 2.465478 1.035151 12 C 3.918598 3.300075 2.625556 4.569071 1.452682 13 H 4.967994 4.247547 3.709448 4.494182 2.064708 14 H 3.926680 3.728323 2.519947 5.043315 2.098958 15 H 3.849791 2.856706 2.388009 5.390974 2.113967 16 O 2.488420 2.863152 3.232585 3.351010 2.259993 17 H 3.557457 3.801132 4.119815 2.317983 2.440647 18 C 7.183577 7.062012 7.358916 1.516567 4.838239 19 H 7.882341 7.778870 7.891007 2.158953 5.308806 20 H 7.449815 7.079360 7.575159 2.118034 5.008902 21 H 7.493818 7.531731 7.898039 2.173669 5.537978 22 O 4.938546 5.091432 5.419328 1.265907 3.335756 23 O 5.647686 5.492892 5.405670 1.253628 2.810454 24 H 5.640491 6.438568 5.603905 3.731335 4.256194 25 N 5.130833 5.737400 4.857532 3.457830 3.395640 26 H 5.279098 5.630092 5.015075 2.531953 3.032499 27 C 5.917528 6.402928 5.246338 4.560140 4.010343 28 H 5.990325 6.685368 5.328105 5.480967 4.630282 29 H 5.675755 5.902307 4.726319 4.653755 3.481506 30 H 6.961971 7.376218 6.288540 4.801789 4.817264 11 12 13 14 15 11 H 0.000000 12 C 2.119245 0.000000 13 H 2.277915 1.088661 0.000000 14 H 2.697791 1.094057 1.780123 0.000000 15 H 2.955375 1.090290 1.767416 1.782579 0.000000 16 O 2.462025 3.606256 4.321694 3.935231 4.023274 17 H 2.164755 3.875778 4.357247 4.264880 4.475351 18 C 3.869653 5.918775 5.679101 6.444311 6.714964 19 H 4.283897 6.209467 5.826146 6.654208 7.084422 20 H 4.100267 6.047102 5.737862 6.726924 6.721418 21 H 4.626856 6.732795 6.604734 7.210895 7.515902 22 O 2.651473 4.705409 4.912345 5.140282 5.421411 23 O 1.776346 3.680721 3.439708 4.119291 4.597767 24 H 3.764392 4.871632 5.074074 4.486366 5.890640 25 N 2.949216 3.891314 4.073350 3.519673 4.928904 26 H 2.324393 3.693226 3.713379 3.606968 4.749190 27 C 3.682399 3.978388 3.975632 3.376580 5.012261 28 H 4.483791 4.498906 4.659151 3.687170 5.440695 29 H 3.282716 3.132942 3.032121 2.531791 4.138633 30 H 4.325455 4.773525 4.559448 4.270700 5.827438 16 17 18 19 20 16 O 0.000000 17 H 1.082428 0.000000 18 C 4.738436 3.676974 0.000000 19 H 5.506819 4.459596 1.090722 0.000000 20 H 5.047422 4.058165 1.094344 1.762462 0.000000 21 H 5.009328 3.938114 1.089232 1.793631 1.770012 22 O 2.459402 1.382705 2.384306 3.235142 2.898736 23 O 3.549045 2.725764 2.375561 2.561054 2.823000 24 H 4.265687 3.823386 4.769343 4.738497 5.694928 25 N 3.831721 3.469130 4.663593 4.666370 5.461166 26 H 3.594661 3.015936 3.723941 3.735257 4.477408 27 C 4.998052 4.746257 5.663009 5.460889 6.392336 28 H 5.450182 5.354580 6.631577 6.466932 7.396018 29 H 4.919792 4.767609 5.821509 5.661721 6.392860 30 H 5.843122 5.439649 5.662413 5.254688 6.422771 21 22 23 24 25 21 H 0.000000 22 O 2.557214 0.000000 23 O 3.257364 2.230011 0.000000 24 H 5.065167 3.815592 3.421372 0.000000 25 N 5.146127 3.639801 2.875990 1.011869 0.000000 26 H 4.311397 2.942983 1.873995 1.648252 1.018981 27 C 6.279269 4.953189 3.684624 2.059166 1.459968 28 H 7.169682 5.712595 4.687141 2.435666 2.098448 29 H 6.569373 5.104971 3.600320 2.945709 2.087867 30 H 6.292932 5.397507 3.913308 2.460124 2.146715 26 27 28 29 30 26 H 0.000000 27 C 2.055966 0.000000 28 H 2.952626 1.092417 0.000000 29 H 2.380361 1.093044 1.760440 0.000000 30 H 2.478198 1.094844 1.779939 1.772007 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9111273 0.5904582 0.4651036 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 826.2218102056 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 826.2008837303 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.86D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001307 -0.001278 0.000514 Rot= 1.000000 0.000060 0.000177 0.000211 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 14270283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2169. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 2179 405. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2169. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2143 330. Error on total polarization charges = 0.00556 SCF Done: E(RwB97XD) = -649.924072448 A.U. after 15 cycles NFock= 15 Conv=0.36D-10 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000931337 -0.001676705 0.001156242 2 8 -0.003817838 0.003294678 -0.004623794 3 1 -0.003971833 0.001488732 -0.001846269 4 1 -0.001002970 0.000349915 -0.001198383 5 6 0.000731244 -0.001100034 0.000830406 6 1 0.001417696 -0.000514583 0.000523838 7 1 -0.001440166 -0.000842105 0.000544717 8 1 0.001641882 -0.000066181 0.000211402 9 6 -0.000629280 -0.001152266 0.000895979 10 7 0.000324646 0.000261107 0.000119990 11 1 0.000426548 0.000261922 0.000274083 12 6 0.000039981 -0.000190672 0.000099243 13 1 -0.000120042 0.000087062 0.000109804 14 1 -0.000202499 -0.000422829 -0.000010826 15 1 0.000296239 -0.000521611 0.000073742 16 8 0.000995493 -0.000802219 0.001127967 17 1 0.002794360 -0.000149183 0.001030901 18 6 -0.000490946 -0.000350923 -0.000288012 19 1 -0.000921935 -0.000055782 -0.000555374 20 1 0.000384828 -0.000198659 -0.000330260 21 1 -0.000781857 -0.000041011 -0.000577890 22 8 -0.000548105 -0.000788399 0.000262976 23 8 -0.000784263 -0.002528764 0.001851416 24 1 0.001513748 0.001482868 0.000344051 25 7 0.000892681 0.000813970 -0.000202127 26 1 0.001062346 0.001155377 -0.000100684 27 6 0.000480597 0.000588285 0.000043764 28 1 0.000362332 0.000279310 -0.000053382 29 1 0.000464287 0.000174281 -0.000121950 30 1 -0.000048509 0.001164417 0.000408430 ------------------------------------------------------------------- Cartesian Forces: Max 0.004623794 RMS 0.001190457 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 = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 1.29945 # 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 6 0 -1.264279 -1.438683 -0.081697 2 8 0 -1.882241 0.587169 -1.393265 3 1 0 -0.970544 0.968908 -1.238555 4 1 0 -1.777519 0.067718 -2.191021 5 6 0 -2.709283 -1.810795 -0.156927 6 1 0 -2.970455 -2.037147 -1.188461 7 1 0 -2.856154 -2.708630 0.449482 8 1 0 -3.358626 -1.018055 0.207513 9 6 0 2.495157 -0.803019 0.010799 10 7 0 -0.781796 -0.761771 0.935821 11 1 0 0.219408 -0.500062 0.896684 12 6 0 -1.600538 0.001892 1.860997 13 1 0 -0.946357 0.398159 2.635767 14 1 0 -2.085856 0.831535 1.338566 15 1 0 -2.359146 -0.620737 2.335879 16 8 0 -0.494305 -1.921021 -0.981107 17 1 0 0.562513 -1.666118 -0.894708 18 6 0 3.990281 -0.979123 0.189593 19 1 0 4.454129 -0.042382 0.500994 20 1 0 4.138402 -1.704094 0.995814 21 1 0 4.467156 -1.365183 -0.710336 22 8 0 1.920297 -1.517247 -0.863463 23 8 0 1.906984 0.005123 0.766230 24 1 0 0.887664 2.041371 -1.805255 25 7 0 0.424903 1.805266 -0.936739 26 1 0 1.070924 1.263096 -0.365479 27 6 0 -0.016193 3.001418 -0.224814 28 1 0 -0.771252 3.524530 -0.816042 29 1 0 -0.488687 2.699888 0.713504 30 1 0 0.795413 3.697996 0.010226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.491217 0.000000 3 H 2.687209 1.000426 0.000000 4 H 2.642330 0.957711 1.539657 0.000000 5 C 1.494043 2.821836 3.452518 2.921392 0.000000 6 H 2.119935 2.848366 3.610889 2.618908 1.087891 7 H 2.104515 3.899552 4.464222 3.980429 1.093348 8 H 2.155658 2.705354 3.426670 3.071118 1.087612 9 C 3.813919 4.802669 4.087994 4.884871 5.303766 10 N 1.313903 2.907792 2.785460 3.384769 2.451480 11 H 2.009867 3.292850 2.851859 3.720755 3.377180 12 C 2.441800 3.318452 3.307451 4.056415 2.930386 13 H 3.295402 4.140616 3.916211 4.908962 3.973226 14 H 2.801076 2.750286 2.811466 3.624427 3.099526 15 H 2.777129 3.948795 4.151116 4.615743 2.784405 16 O 1.278456 2.896076 2.940200 2.658123 2.365914 17 H 2.012432 3.361947 3.067875 3.187847 3.357067 18 C 5.281589 6.280543 5.517628 6.326984 6.759875 19 H 5.915181 6.643352 5.785829 6.789146 7.407740 20 H 5.515472 6.870642 6.183743 6.949343 6.944853 21 H 5.766275 6.677792 5.941008 6.575835 7.211525 22 O 3.280069 4.378190 3.831269 4.236552 4.692373 23 O 3.586149 4.400049 3.637062 4.724915 5.045760 24 H 4.439852 3.155442 2.219068 3.338761 5.522154 25 N 3.756014 2.648602 1.654648 3.072941 4.848415 26 H 3.582361 3.199126 2.239732 3.588198 4.876706 27 C 4.614401 3.267417 2.463646 3.946497 5.514955 28 H 5.041411 3.193051 2.597968 3.853919 5.714551 29 H 4.285050 3.293030 2.653113 4.126218 5.102446 30 H 5.535002 4.337841 3.482238 4.964312 6.531279 6 7 8 9 10 6 H 0.000000 7 H 1.773924 0.000000 8 H 1.771431 1.780188 0.000000 9 C 5.730114 5.697397 5.861033 0.000000 10 N 3.305962 2.886130 2.690012 3.405259 0.000000 11 H 4.109219 3.812721 3.680434 2.460815 1.035583 12 C 3.915807 3.303918 2.620147 4.565724 1.452401 13 H 4.965119 4.251977 3.704203 4.491915 2.064542 14 H 3.923992 3.730495 2.514001 5.041866 2.097951 15 H 3.847192 2.857413 2.384693 5.385488 2.113785 16 O 2.487529 2.871453 3.229938 3.342259 2.258568 17 H 3.564522 3.818503 4.124344 2.302172 2.444555 18 C 7.174280 7.066287 7.349032 1.516039 4.834958 19 H 7.871327 7.781502 7.878909 2.157876 5.302971 20 H 7.444315 7.087410 7.569511 2.117178 5.009982 21 H 7.483194 7.535310 7.887065 2.173670 5.534025 22 O 4.929033 5.094870 5.409548 1.266855 3.333088 23 O 5.637473 5.491109 5.393117 1.252883 2.801148 24 H 5.647993 6.454651 5.607343 3.738000 4.261244 25 N 5.133806 5.749974 4.857525 3.462215 3.398865 26 H 5.282201 5.644529 5.015265 2.537490 3.037440 27 C 5.919748 6.412854 5.245467 4.564661 4.011834 28 H 5.992282 6.693329 5.327030 5.484595 4.630498 29 H 5.675926 5.909879 4.723947 4.654834 3.481152 30 H 6.964947 7.387269 6.287774 4.811264 4.820149 11 12 13 14 15 11 H 0.000000 12 C 2.119920 0.000000 13 H 2.278205 1.088692 0.000000 14 H 2.698639 1.093972 1.780170 0.000000 15 H 2.955467 1.090260 1.767500 1.782811 0.000000 16 O 2.460612 3.605399 4.320270 3.935795 4.021289 17 H 2.164831 3.880072 4.359150 4.270790 4.479465 18 C 3.866388 5.917198 5.679002 6.443451 6.711945 19 H 4.277722 6.205688 5.823794 6.651065 7.079690 20 H 4.100980 6.049328 5.741401 6.729657 6.722170 21 H 4.623236 6.730346 6.603931 7.208712 7.512125 22 O 2.650624 4.703907 4.912341 5.139549 5.417855 23 O 1.766393 3.674403 3.433832 4.117439 4.588613 24 H 3.769074 4.877707 5.078037 4.493232 5.897252 25 N 2.952661 3.896395 4.077144 3.525490 4.934212 26 H 2.329562 3.699262 3.718201 3.613209 4.755160 27 C 3.684240 3.982199 3.978076 3.381724 5.016631 28 H 4.484660 4.501470 4.660456 3.690900 5.444194 29 H 3.282474 3.135624 3.033565 2.536217 4.142133 30 H 4.329120 4.777773 4.562472 4.275839 5.831926 16 17 18 19 20 16 O 0.000000 17 H 1.090553 0.000000 18 C 4.729611 3.660227 0.000000 19 H 5.496627 4.441754 1.090692 0.000000 20 H 5.041552 4.045058 1.094310 1.762333 0.000000 21 H 4.999837 3.920560 1.089186 1.793682 1.770279 22 O 2.450954 1.366278 2.383976 3.233771 2.900313 23 O 3.539691 2.712815 2.375157 2.561357 2.820169 24 H 4.276635 3.831487 4.767497 4.730801 5.695769 25 N 3.838246 3.474365 4.661906 4.659993 5.462641 26 H 3.601047 3.019745 3.722672 3.728420 4.479593 27 C 5.003097 4.750742 5.662885 5.456673 6.394719 28 H 5.455088 5.359846 6.630715 6.462356 7.397705 29 H 4.921843 4.770050 5.819859 5.656557 6.394115 30 H 5.849741 5.444894 5.666991 5.255233 6.428805 21 22 23 24 25 21 H 0.000000 22 O 2.555986 0.000000 23 O 3.257678 2.230177 0.000000 24 H 5.061247 3.823227 3.434801 0.000000 25 N 5.142258 3.644265 2.887419 1.012034 0.000000 26 H 4.308267 2.949530 1.887395 1.646892 1.018641 27 C 6.277209 4.957439 3.695749 2.058262 1.460199 28 H 7.166686 5.715436 4.697102 2.435222 2.097909 29 H 6.566011 5.106296 3.606076 2.944848 2.087653 30 H 6.295767 5.406242 3.929942 2.459449 2.148592 26 27 28 29 30 26 H 0.000000 27 C 2.055085 0.000000 28 H 2.951391 1.092388 0.000000 29 H 2.379278 1.092983 1.760508 0.000000 30 H 2.479072 1.095066 1.779677 1.771929 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9068817 0.5899430 0.4643767 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 825.3592550619 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 825.3383633224 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.85D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001270 -0.001382 0.000482 Rot= 1.000000 0.000062 0.000203 0.000228 Ang= 0.04 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 14322675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2172. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2157 1668. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2172. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2130 334. Error on total polarization charges = 0.00555 SCF Done: E(RwB97XD) = -649.925126752 A.U. after 15 cycles NFock= 15 Conv=0.35D-10 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000783663 -0.001138443 0.000783295 2 8 -0.003198883 0.002630749 -0.004023354 3 1 -0.003391556 0.001473656 -0.001775690 4 1 -0.001038579 0.000280453 -0.001003486 5 6 0.000679478 -0.000899762 0.000668744 6 1 0.001230338 -0.000573028 0.000449140 7 1 -0.001016077 -0.000641398 0.000523598 8 1 0.001391191 -0.000077255 0.000124373 9 6 -0.000578762 -0.001093327 0.000852289 10 7 0.000261359 0.000259877 0.000119905 11 1 0.000317762 0.000250532 0.000295393 12 6 -0.000001197 -0.000159903 0.000097477 13 1 -0.000140886 0.000101240 0.000102275 14 1 -0.000279953 -0.000353776 0.000077530 15 1 0.000269294 -0.000484953 0.000102740 16 8 0.000833284 -0.000749819 0.001036707 17 1 0.002851525 -0.000181207 0.000986816 18 6 -0.000471213 -0.000353097 -0.000270791 19 1 -0.000896319 -0.000060006 -0.000548598 20 1 0.000416158 -0.000211548 -0.000333425 21 1 -0.000803214 -0.000043248 -0.000577887 22 8 -0.000483377 -0.000826042 0.000267631 23 8 -0.000712370 -0.002317343 0.001623140 24 1 0.001308421 0.001335112 0.000339881 25 7 0.000732909 0.000752383 -0.000168108 26 1 0.000830886 0.000984142 -0.000054258 27 6 0.000400000 0.000555356 0.000058866 28 1 0.000310880 0.000320724 -0.000015994 29 1 0.000401403 0.000218409 -0.000070824 30 1 -0.000006166 0.001001521 0.000332614 ------------------------------------------------------------------- Cartesian Forces: Max 0.004023354 RMS 0.001042244 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 = 1.39940 # 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 6 0 -1.259818 -1.444990 -0.077505 2 8 0 -1.898936 0.602157 -1.412283 3 1 0 -0.988662 0.976907 -1.248694 4 1 0 -1.783323 0.067907 -2.198684 5 6 0 -2.705551 -1.815106 -0.153799 6 1 0 -2.963943 -2.040587 -1.186064 7 1 0 -2.860740 -2.711812 0.452524 8 1 0 -3.351476 -1.018480 0.207981 9 6 0 2.491984 -0.809356 0.015315 10 7 0 -0.780649 -0.760052 0.936142 11 1 0 0.220975 -0.498658 0.898478 12 6 0 -1.600711 0.001129 1.861630 13 1 0 -0.947237 0.398793 2.636345 14 1 0 -2.087700 0.829701 1.339230 15 1 0 -2.357693 -0.623421 2.336559 16 8 0 -0.488454 -1.924393 -0.975413 17 1 0 0.577960 -1.667467 -0.889198 18 6 0 3.987694 -0.981168 0.188018 19 1 0 4.449065 -0.042727 0.497851 20 1 0 4.140876 -1.705392 0.993923 21 1 0 4.462516 -1.365451 -0.713681 22 8 0 1.917411 -1.522224 -0.861872 23 8 0 1.902922 -0.007380 0.775138 24 1 0 0.894739 2.048691 -1.803406 25 7 0 0.428553 1.809286 -0.937434 26 1 0 1.074903 1.268398 -0.365816 27 6 0 -0.014046 3.004550 -0.224448 28 1 0 -0.769596 3.526499 -0.816033 29 1 0 -0.486548 2.701262 0.713224 30 1 0 0.795485 3.703384 0.011972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.526047 0.000000 3 H 2.703848 0.997896 0.000000 4 H 2.657501 0.957714 1.536310 0.000000 5 C 1.494306 2.842107 3.455696 2.928787 0.000000 6 H 2.118415 2.858236 3.607066 2.620116 1.087740 7 H 2.109199 3.922367 4.472747 3.989557 1.093524 8 H 2.153706 2.713225 3.418532 3.071054 1.087528 9 C 3.806398 4.828103 4.111368 4.893835 5.296650 10 N 1.313859 2.936202 2.798893 3.393818 2.450788 11 H 2.010183 3.323467 2.872431 3.732374 3.377111 12 C 2.442891 3.341958 3.316755 4.064967 2.929392 13 H 3.295789 4.163950 3.928035 4.917930 3.972143 14 H 2.804773 2.767352 2.815476 3.631778 3.099336 15 H 2.776331 3.970683 4.158045 4.623447 2.782625 16 O 1.277133 2.926392 2.956760 2.672514 2.366963 17 H 2.021329 3.399975 3.094553 3.209662 3.368094 18 C 5.274658 6.302404 5.537357 6.332578 6.753653 19 H 5.906668 6.660451 5.801634 6.791627 7.399629 20 H 5.512102 6.898836 6.207755 6.959415 6.942829 21 H 5.758138 6.695342 5.957200 6.578013 7.203947 22 O 3.273527 4.402323 3.852344 4.243938 4.686035 23 O 3.577240 4.428371 3.664148 4.736843 5.036747 24 H 4.452714 3.170182 2.236879 3.354365 5.532831 25 N 3.765685 2.664554 1.672793 3.084728 4.855194 26 H 3.591172 3.222218 2.263347 3.601394 4.883112 27 C 4.622980 3.276470 2.471900 3.956238 5.520713 28 H 5.049896 3.191034 2.595305 3.860211 5.720072 29 H 4.291224 3.304370 2.659820 4.134657 5.106200 30 H 5.544189 4.348104 3.493728 4.975333 6.537466 6 7 8 9 10 6 H 0.000000 7 H 1.773743 0.000000 8 H 1.771509 1.779888 0.000000 9 C 5.720697 5.697556 5.850374 0.000000 10 N 3.303075 2.893101 2.684429 3.400070 0.000000 11 H 4.106892 3.820196 3.675515 2.456418 1.035855 12 C 3.913495 3.306554 2.615213 4.562447 1.452042 13 H 4.962710 4.255165 3.699457 4.489728 2.064307 14 H 3.922176 3.731777 2.508511 5.041108 2.097184 15 H 3.845097 2.857275 2.382126 5.379788 2.113506 16 O 2.487151 2.878675 3.227692 3.332846 2.257235 17 H 3.573853 3.836083 4.131036 2.284291 2.449712 18 C 7.164896 7.068673 7.339293 1.515419 4.831736 19 H 7.860007 7.781987 7.866674 2.156555 5.296844 20 H 7.439298 7.094267 7.564714 2.116460 5.011827 21 H 7.472031 7.536763 7.875807 2.173402 5.529847 22 O 4.919494 5.096418 5.399955 1.267979 3.330658 23 O 5.627310 5.487304 5.380770 1.251995 2.791771 24 H 5.656212 6.469562 5.611021 3.745313 4.266273 25 N 5.137350 5.761229 4.857659 3.467385 3.402051 26 H 5.285306 5.656946 5.015165 2.543706 3.041837 27 C 5.922837 6.421741 5.245017 4.569852 4.013337 28 H 5.995376 6.700646 5.326494 5.488960 4.630849 29 H 5.677139 5.916597 4.722241 4.656519 3.480931 30 H 6.968629 7.397081 6.287424 4.821093 4.822919 11 12 13 14 15 11 H 0.000000 12 C 2.120375 0.000000 13 H 2.278227 1.088737 0.000000 14 H 2.699774 1.093889 1.780125 0.000000 15 H 2.955195 1.090249 1.767535 1.783010 0.000000 16 O 2.459162 3.604659 4.318850 3.937029 4.019421 17 H 2.165488 3.885599 4.361778 4.278725 4.484819 18 C 3.863385 5.915756 5.679097 6.443210 6.708812 19 H 4.271431 6.201743 5.821355 6.648184 7.074604 20 H 4.102553 6.052351 5.745784 6.733580 6.723447 21 H 4.619638 6.727741 6.603080 7.206835 7.507985 22 O 2.650361 4.702686 4.912640 5.139778 5.414270 23 O 1.756562 3.668240 3.428188 4.116305 4.579343 24 H 3.774006 4.883879 5.081971 4.500782 5.904050 25 N 2.956394 3.901552 4.080954 3.531900 4.939662 26 H 2.334548 3.704915 3.722664 3.619626 4.760727 27 C 3.686280 3.986197 3.980572 3.387491 5.021316 28 H 4.485830 4.504317 4.661869 3.695305 5.448186 29 H 3.282437 3.138617 3.035126 2.541320 4.146072 30 H 4.332794 4.782226 4.565604 4.281638 5.836735 16 17 18 19 20 16 O 0.000000 17 H 1.100311 0.000000 18 C 4.720079 3.641111 0.000000 19 H 5.485460 4.421441 1.090657 0.000000 20 H 5.035568 4.030131 1.094279 1.762250 0.000000 21 H 4.989291 3.900230 1.089124 1.793764 1.770571 22 O 2.441888 1.347580 2.383502 3.232187 2.901951 23 O 3.529596 2.698412 2.374711 2.561442 2.817721 24 H 4.287679 3.840047 4.765731 4.722611 5.696982 25 N 3.844828 3.480296 4.660554 4.653441 5.464837 26 H 3.606883 3.023274 3.721779 3.721551 4.482467 27 C 5.008342 4.756060 5.663038 5.452244 6.397762 28 H 5.460464 5.366428 6.630158 6.457561 7.400092 29 H 4.924244 4.773545 5.818503 5.651207 6.396127 30 H 5.856219 5.450272 5.671527 5.255290 6.435117 21 22 23 24 25 21 H 0.000000 22 O 2.554232 0.000000 23 O 3.257678 2.230418 0.000000 24 H 5.056966 3.831943 3.448588 0.000000 25 N 5.138276 3.649845 2.899473 1.012201 0.000000 26 H 4.305125 2.956935 1.901316 1.645595 1.018369 27 C 6.275019 4.962713 3.707514 2.057344 1.460445 28 H 7.163565 5.719416 4.707705 2.434920 2.097409 29 H 6.562580 5.108599 3.612498 2.944016 2.087512 30 H 6.298157 5.415653 3.946975 2.458344 2.150260 26 27 28 29 30 26 H 0.000000 27 C 2.054268 0.000000 28 H 2.950236 1.092365 0.000000 29 H 2.378141 1.092919 1.760614 0.000000 30 H 2.479910 1.095264 1.779426 1.771895 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9027197 0.5894910 0.4636936 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 824.5517387049 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 824.5308865410 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.84D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001250 -0.001554 0.000477 Rot= 1.000000 0.000071 0.000226 0.000248 Ang= 0.04 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 14401443. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2168. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 2189 405. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2182. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2166 1666. Error on total polarization charges = 0.00554 SCF Done: E(RwB97XD) = -649.926053827 A.U. after 15 cycles NFock= 15 Conv=0.33D-10 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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= 2.2705, EpsInf= 2.2374) 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845792822. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 1.11D-01 6.82D-02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 2.57D-02 4.46D-02. 87 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 5.17D-04 3.75D-03. 87 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 5.38D-06 4.28D-04. 87 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 4.15D-08 3.02D-05. 87 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 2.41D-10 1.54D-06. 80 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 1.03D-12 1.10D-07. 12 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 4.49D-15 6.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 614 with 93 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. D2PCM: C-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 6 0.000777165 -0.001108406 0.000705976 2 8 -0.002759001 0.002330923 -0.003475671 3 1 -0.002788246 0.001375502 -0.001673811 4 1 -0.001010295 0.000151346 -0.000933343 5 6 0.000606976 -0.000660695 0.000482221 6 1 0.001028349 -0.000612974 0.000364721 7 1 -0.000596217 -0.000439757 0.000502036 8 1 0.001108216 -0.000081518 0.000027221 9 6 -0.000513789 -0.001013410 0.000805397 10 7 0.000178703 0.000302875 0.000101229 11 1 0.000193025 0.000233692 0.000316573 12 6 -0.000052192 -0.000120119 0.000104388 13 1 -0.000163743 0.000114796 0.000097034 14 1 -0.000360675 -0.000281582 0.000153193 15 1 0.000233570 -0.000441145 0.000131889 16 8 0.000577092 -0.000622935 0.000918932 17 1 0.002995043 -0.000161503 0.000941108 18 6 -0.000444965 -0.000354464 -0.000263441 19 1 -0.000857960 -0.000069794 -0.000540652 20 1 0.000433363 -0.000220628 -0.000342823 21 1 -0.000802005 -0.000049679 -0.000575029 22 8 -0.000420624 -0.000881840 0.000276588 23 8 -0.000599930 -0.002095954 0.001384863 24 1 0.001118998 0.001186371 0.000337992 25 7 0.000567261 0.000681213 -0.000144956 26 1 0.000585468 0.000842978 -0.000040877 27 6 0.000330055 0.000522446 0.000071426 28 1 0.000264358 0.000360059 0.000022810 29 1 0.000342355 0.000257182 -0.000027546 30 1 0.000029644 0.000857021 0.000272552 ------------------------------------------------------------------- Cartesian Forces: Max 0.003475671 RMS 0.000927629 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 = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 1.49934 # 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 6 0 -1.255397 -1.451445 -0.073455 2 8 0 -1.914776 0.617645 -1.431541 3 1 0 -1.005290 0.984986 -1.259127 4 1 0 -1.789356 0.067616 -2.205540 5 6 0 -2.702002 -1.818890 -0.151095 6 1 0 -2.957894 -2.044512 -1.183867 7 1 0 -2.863742 -2.714233 0.455722 8 1 0 -3.345251 -1.018933 0.207937 9 6 0 2.488870 -0.815824 0.019930 10 7 0 -0.779876 -0.758323 0.936703 11 1 0 0.221832 -0.497247 0.900544 12 6 0 -1.601227 0.000492 1.862362 13 1 0 -0.948373 0.399570 2.636962 14 1 0 -2.090186 0.828080 1.340352 15 1 0 -2.356385 -0.626065 2.337511 16 8 0 -0.483014 -1.927643 -0.969730 17 1 0 0.596763 -1.668641 -0.883489 18 6 0 3.985027 -0.983442 0.186234 19 1 0 4.443770 -0.043212 0.494434 20 1 0 4.143624 -1.706875 0.991750 21 1 0 4.457534 -1.365825 -0.717360 22 8 0 1.914255 -1.528077 -0.860009 23 8 0 1.899286 -0.019649 0.783397 24 1 0 0.901312 2.055783 -1.801434 25 7 0 0.431596 1.813295 -0.938078 26 1 0 1.077899 1.273360 -0.366068 27 6 0 -0.012133 3.007769 -0.223976 28 1 0 -0.768063 3.528869 -0.815780 29 1 0 -0.484565 2.702971 0.713166 30 1 0 0.795761 3.708399 0.013543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.561310 0.000000 3 H 2.721133 0.995907 0.000000 4 H 2.671787 0.957777 1.533631 0.000000 5 C 1.494560 2.862861 3.459522 2.934719 0.000000 6 H 2.117366 2.869934 3.605022 2.621142 1.087660 7 H 2.112211 3.945087 4.480934 3.996912 1.093629 8 H 2.152612 2.722598 3.412241 3.070224 1.087477 9 C 3.798983 4.853215 4.133770 4.902693 5.289664 10 N 1.314137 2.964770 2.812758 3.402192 2.450036 11 H 2.010317 3.353609 2.892581 3.743221 3.376609 12 C 2.444403 3.365856 3.326870 4.072803 2.928458 13 H 3.296495 4.187386 3.940237 4.926182 3.971151 14 H 2.809263 2.785398 2.821155 3.638977 3.099223 15 H 2.776001 3.993443 4.166143 4.630554 2.781267 16 O 1.275402 2.956637 2.973202 2.686041 2.367678 17 H 2.033182 3.440246 3.122405 3.233569 3.382429 18 C 5.267686 6.323634 5.555812 6.337886 6.747453 19 H 5.897976 6.676617 5.815877 6.793674 7.391332 20 H 5.509023 6.926755 6.230881 6.969342 6.941270 21 H 5.749741 6.711970 5.971789 6.579747 7.196171 22 O 3.266685 4.426313 3.872792 4.251285 4.679418 23 O 3.568790 4.456362 3.690225 4.748414 5.028160 24 H 4.465193 3.183616 2.252961 3.369837 5.542615 25 N 3.775188 2.679281 1.689323 3.096204 4.861230 26 H 3.599230 3.243655 2.284818 3.613672 4.888341 27 C 4.631733 3.284959 2.479829 3.966058 5.526061 28 H 5.058860 3.188939 2.593101 3.867136 5.725422 29 H 4.297921 3.315698 2.666940 4.143238 5.109913 30 H 5.553269 4.357526 3.504347 4.986226 6.543117 6 7 8 9 10 6 H 0.000000 7 H 1.773596 0.000000 8 H 1.771716 1.779689 0.000000 9 C 5.711921 5.695992 5.840683 0.000000 10 N 3.300736 2.898176 2.679584 3.395361 0.000000 11 H 4.104809 3.825397 3.670959 2.452842 1.035802 12 C 3.911790 3.307917 2.611124 4.559586 1.451642 13 H 4.960891 4.257019 3.695583 4.487837 2.063974 14 H 3.921273 3.732150 2.503799 5.041200 2.096788 15 H 3.843684 2.856395 2.380607 5.374355 2.113087 16 O 2.486874 2.884181 3.225687 3.323803 2.256085 17 H 3.587073 3.855106 4.141595 2.263522 2.457013 18 C 7.155920 7.069222 7.330397 1.514675 4.828890 19 H 7.848982 7.780461 7.855123 2.154928 5.290884 20 H 7.434975 7.099667 7.561143 2.115802 5.014342 21 H 7.461019 7.536272 7.865111 2.172955 5.525888 22 O 4.910134 5.095818 5.390931 1.269559 3.328518 23 O 5.618042 5.482206 5.369813 1.250754 2.783352 24 H 5.664563 6.482549 5.614691 3.752843 4.271180 25 N 5.141180 5.770654 4.857926 3.473099 3.405244 26 H 5.288166 5.666813 5.014813 2.550396 3.045697 27 C 5.926588 6.429228 5.245051 4.575409 4.014979 28 H 5.999452 6.707079 5.326575 5.493849 4.631560 29 H 5.679321 5.922235 4.721372 4.658735 3.481054 30 H 6.972783 7.405247 6.287562 4.830657 4.825604 11 12 13 14 15 11 H 0.000000 12 C 2.120467 0.000000 13 H 2.277895 1.088800 0.000000 14 H 2.700991 1.093836 1.780044 0.000000 15 H 2.954432 1.090231 1.767510 1.783178 0.000000 16 O 2.457797 3.604005 4.317488 3.938717 4.017645 17 H 2.166914 3.893182 4.365607 4.289381 4.492537 18 C 3.861122 5.914708 5.679545 6.443743 6.705909 19 H 4.265657 6.197994 5.819080 6.645849 7.069565 20 H 4.105115 6.056103 5.750849 6.738539 6.725276 21 H 4.616624 6.725353 6.602418 7.205556 7.503930 22 O 2.650746 4.701749 4.913173 5.140877 5.410741 23 O 1.748049 3.663081 3.423538 4.116398 4.570968 24 H 3.778934 4.889818 5.085640 4.508563 5.910648 25 N 2.960260 3.906545 4.084587 3.538542 4.944977 26 H 2.339274 3.709961 3.726591 3.625867 4.765654 27 C 3.688417 3.990206 3.982991 3.393593 5.026080 28 H 4.487234 4.507333 4.663309 3.700159 5.452475 29 H 3.282606 3.141811 3.036736 2.546880 4.150263 30 H 4.336314 4.786675 4.568663 4.287814 5.841611 16 17 18 19 20 16 O 0.000000 17 H 1.113749 0.000000 18 C 4.710749 3.618583 0.000000 19 H 5.474309 4.397744 1.090626 0.000000 20 H 5.030101 4.012257 1.094242 1.762153 0.000000 21 H 4.978789 3.876190 1.089018 1.793862 1.770851 22 O 2.432815 1.325177 2.383139 3.230757 2.903630 23 O 3.519836 2.682210 2.373987 2.560948 2.815527 24 H 4.298345 3.847949 4.764138 4.714425 5.698426 25 N 3.851250 3.486279 4.659687 4.647176 5.467630 26 H 3.612101 3.025655 3.721503 3.715227 4.485993 27 C 5.013598 4.761777 5.663509 5.447905 6.401263 28 H 5.466121 5.374146 6.629997 6.452878 7.403030 29 H 4.926939 4.778031 5.817608 5.646048 6.398788 30 H 5.862342 5.454981 5.675792 5.254884 6.441294 21 22 23 24 25 21 H 0.000000 22 O 2.552439 0.000000 23 O 3.257160 2.230776 0.000000 24 H 5.052656 3.841405 3.461896 0.000000 25 N 5.134559 3.656383 2.911576 1.012332 0.000000 26 H 4.302399 2.965049 1.915155 1.644277 1.018054 27 C 6.272932 4.968844 3.719353 2.056461 1.460687 28 H 7.160628 5.724464 4.718486 2.434812 2.096982 29 H 6.559410 5.111848 3.619440 2.943250 2.087459 30 H 6.300044 5.425385 3.963431 2.456912 2.151654 26 27 28 29 30 26 H 0.000000 27 C 2.053421 0.000000 28 H 2.949092 1.092341 0.000000 29 H 2.376937 1.092854 1.760726 0.000000 30 H 2.480548 1.095440 1.779201 1.771890 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8985209 0.5890210 0.4629822 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 823.7468894650 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 823.7260792788 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.84D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001336 -0.001524 0.000381 Rot= 1.000000 0.000071 0.000230 0.000274 Ang= 0.04 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 14427747. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2171. Iteration 1 A*A^-1 deviation from orthogonality is 4.39D-15 for 2171 1681. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2189. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1986 384. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.926895395 A.U. after 15 cycles NFock= 15 Conv=0.37D-10 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000684847 -0.000930596 0.000552739 2 8 -0.002303725 0.002252754 -0.003139803 3 1 -0.002406108 0.001246825 -0.001585413 4 1 -0.000980829 0.000057973 -0.000798378 5 6 0.000531379 -0.000567371 0.000396144 6 1 0.000889637 -0.000633297 0.000321979 7 1 -0.000369324 -0.000314977 0.000494283 8 1 0.000892737 -0.000077622 -0.000046423 9 6 -0.000470363 -0.000974878 0.000723708 10 7 0.000089710 0.000248166 0.000123374 11 1 0.000053384 0.000208989 0.000336844 12 6 -0.000106744 -0.000092935 0.000116586 13 1 -0.000196486 0.000130020 0.000097110 14 1 -0.000426968 -0.000233310 0.000198401 15 1 0.000178364 -0.000393565 0.000170618 16 8 0.000670543 -0.000517036 0.000888069 17 1 0.003220302 -0.000126866 0.000903095 18 6 -0.000416435 -0.000367685 -0.000292357 19 1 -0.000822995 -0.000090423 -0.000544558 20 1 0.000431357 -0.000237486 -0.000358966 21 1 -0.000773755 -0.000069705 -0.000587804 22 8 -0.000458841 -0.000957397 0.000307442 23 8 -0.000498380 -0.001849192 0.001185665 24 1 0.000952158 0.001052936 0.000312120 25 7 0.000411041 0.000608708 -0.000110630 26 1 0.000387308 0.000727531 -0.000029642 27 6 0.000270569 0.000495472 0.000081175 28 1 0.000223408 0.000387771 0.000055194 29 1 0.000288774 0.000284550 0.000004280 30 1 0.000055437 0.000732644 0.000225150 ------------------------------------------------------------------- Cartesian Forces: Max 0.003220302 RMS 0.000853373 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 = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 1.59928 # 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 6 0 -1.251052 -1.457386 -0.070046 2 8 0 -1.929449 0.633386 -1.450517 3 1 0 -1.020428 0.992976 -1.269719 4 1 0 -1.795590 0.066959 -2.211641 5 6 0 -2.698600 -1.822345 -0.148786 6 1 0 -2.952281 -2.048886 -1.181826 7 1 0 -2.865689 -2.716096 0.459094 8 1 0 -3.339795 -1.019440 0.207395 9 6 0 2.485776 -0.822386 0.024478 10 7 0 -0.779631 -0.756693 0.937559 11 1 0 0.221814 -0.495899 0.902945 12 6 0 -1.602189 -0.000037 1.863221 13 1 0 -0.949848 0.400499 2.637620 14 1 0 -2.093279 0.826616 1.341799 15 1 0 -2.355405 -0.628573 2.338811 16 8 0 -0.477112 -1.930403 -0.963830 17 1 0 0.618920 -1.669449 -0.877393 18 6 0 3.982307 -0.986001 0.184099 19 1 0 4.438301 -0.043923 0.490682 20 1 0 4.146508 -1.708589 0.989238 21 1 0 4.452410 -1.366404 -0.721435 22 8 0 1.910708 -1.534883 -0.857763 23 8 0 1.896111 -0.031345 0.790799 24 1 0 0.907263 2.062526 -1.799429 25 7 0 0.433995 1.817225 -0.938643 26 1 0 1.079937 1.277948 -0.366236 27 6 0 -0.010463 3.011037 -0.223415 28 1 0 -0.766672 3.531578 -0.815310 29 1 0 -0.482780 2.704969 0.713296 30 1 0 0.796212 3.713020 0.014952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.595621 0.000000 3 H 2.738006 0.994138 0.000000 4 H 2.684508 0.958159 1.531535 0.000000 5 C 1.494921 2.883871 3.463926 2.939434 0.000000 6 H 2.116626 2.883221 3.604539 2.622071 1.087587 7 H 2.114566 3.967643 4.488986 4.002916 1.093722 8 H 2.152119 2.733054 3.407514 3.068643 1.087499 9 C 3.791576 4.877406 4.154991 4.911340 5.282774 10 N 1.314715 2.992876 2.826906 3.409991 2.449123 11 H 2.010100 3.382602 2.912109 3.753315 3.375562 12 C 2.446361 3.389570 3.337639 4.080000 2.927644 13 H 3.297562 4.210311 3.952633 4.933748 3.970294 14 H 2.814129 2.803785 2.828199 3.645907 3.099235 15 H 2.776530 4.016589 4.175293 4.637217 2.780471 16 O 1.273412 2.986497 2.989131 2.699051 2.368751 17 H 2.047822 3.482198 3.151173 3.259631 3.400027 18 C 5.260688 6.343756 5.572907 6.342900 6.741276 19 H 5.889060 6.691430 5.828541 6.795310 7.382889 20 H 5.506255 6.953740 6.252885 6.979021 6.939996 21 H 5.741260 6.727469 5.984918 6.581242 7.188376 22 O 3.259330 4.449669 3.892472 4.258584 4.672366 23 O 3.560798 4.483333 3.714992 4.759513 5.020146 24 H 4.476479 3.195483 2.267272 3.384910 5.551494 25 N 3.783771 2.692463 1.704213 3.107250 4.866569 26 H 3.606008 3.263055 2.304132 3.625006 4.892489 27 C 4.639977 3.292644 2.487438 3.975841 5.531115 28 H 5.067525 3.186700 2.591405 3.874532 5.730715 29 H 4.304540 3.326619 2.674384 4.151846 5.113670 30 H 5.561620 4.365887 3.514143 4.996890 6.548343 6 7 8 9 10 6 H 0.000000 7 H 1.773495 0.000000 8 H 1.771965 1.779542 0.000000 9 C 5.703677 5.693260 5.831773 0.000000 10 N 3.298782 2.901694 2.675185 3.391300 0.000000 11 H 4.102793 3.828701 3.666462 2.450270 1.035424 12 C 3.910606 3.308320 2.607723 4.557268 1.451199 13 H 4.959575 4.257885 3.692434 4.486365 2.063559 14 H 3.921107 3.731836 2.499720 5.042053 2.096652 15 H 3.842972 2.855080 2.380071 5.369426 2.112578 16 O 2.487573 2.889174 3.224372 3.314085 2.254860 17 H 3.604182 3.876102 4.155804 2.239651 2.466398 18 C 7.147306 7.068514 7.322215 1.513886 4.826628 19 H 7.838230 7.777517 7.844148 2.153068 5.285315 20 H 7.431159 7.104015 7.558502 2.115219 5.017532 21 H 7.450314 7.534579 7.855035 2.172554 5.522523 22 O 4.900804 5.093461 5.382196 1.271497 3.326663 23 O 5.609690 5.476555 5.360168 1.249280 2.776196 24 H 5.672849 6.493944 5.618128 3.760459 4.276062 25 N 5.145174 5.778631 4.858144 3.479217 3.408530 26 H 5.290727 5.674638 5.014088 2.557429 3.049203 27 C 5.930907 6.435696 5.245455 4.581244 4.016873 28 H 6.004398 6.712929 5.327163 5.499151 4.632708 29 H 5.682346 5.927126 4.721196 4.661440 3.481597 30 H 6.977323 7.412173 6.288066 4.839899 4.828335 11 12 13 14 15 11 H 0.000000 12 C 2.120141 0.000000 13 H 2.277151 1.088886 0.000000 14 H 2.702091 1.093804 1.779934 0.000000 15 H 2.953197 1.090219 1.767446 1.783345 0.000000 16 O 2.455839 3.603377 4.315904 3.940695 4.016240 17 H 2.168989 3.902720 4.370472 4.302462 4.502666 18 C 3.859824 5.914234 5.680519 6.445044 6.703516 19 H 4.260634 6.194619 5.817129 6.644078 7.064831 20 H 4.108685 6.060571 5.756584 6.744369 6.727753 21 H 4.614578 6.723509 6.602241 7.205020 7.500390 22 O 2.651781 4.701059 4.913877 5.142633 5.407329 23 O 1.741165 3.659122 3.420046 4.117637 4.563815 24 H 3.783939 4.895561 5.089066 4.516419 5.917097 25 N 2.964289 3.911385 4.088006 3.545256 4.950190 26 H 2.343870 3.714502 3.730026 3.631857 4.770081 27 C 3.690696 3.994272 3.985332 3.399957 5.030955 28 H 4.488883 4.510535 4.664755 3.705378 5.457052 29 H 3.282982 3.145229 3.038381 2.552828 4.154699 30 H 4.339754 4.791161 4.571642 4.294300 5.846575 16 17 18 19 20 16 O 0.000000 17 H 1.129980 0.000000 18 C 4.700644 3.592525 0.000000 19 H 5.462206 4.370541 1.090612 0.000000 20 H 5.024096 3.991206 1.094233 1.762048 0.000000 21 H 4.967598 3.848610 1.088897 1.793985 1.771178 22 O 2.422679 1.298927 2.382912 3.229549 2.905235 23 O 3.509605 2.664107 2.373113 2.559874 2.813683 24 H 4.307923 3.854987 4.762750 4.706374 5.700059 25 N 3.856872 3.492111 4.659306 4.641261 5.470909 26 H 3.615942 3.026709 3.721838 3.709482 4.490053 27 C 5.018347 4.767678 5.664326 5.443732 6.405139 28 H 5.471667 5.382788 6.630244 6.448376 7.406422 29 H 4.929448 4.783259 5.817242 5.641187 6.402027 30 H 5.867503 5.458817 5.679842 5.254118 6.447291 21 22 23 24 25 21 H 0.000000 22 O 2.550925 0.000000 23 O 3.256363 2.231277 0.000000 24 H 5.048534 3.851621 3.474391 0.000000 25 N 5.131308 3.663857 2.923348 1.012475 0.000000 26 H 4.300272 2.973853 1.928502 1.642991 1.017699 27 C 6.271144 4.975810 3.730917 2.055654 1.460918 28 H 7.158062 5.730550 4.729104 2.434884 2.096621 29 H 6.556724 5.115990 3.626643 2.942573 2.087455 30 H 6.301635 5.435460 3.978943 2.455288 2.152809 26 27 28 29 30 26 H 0.000000 27 C 2.052552 0.000000 28 H 2.947962 1.092316 0.000000 29 H 2.375682 1.092789 1.760828 0.000000 30 H 2.481004 1.095593 1.779005 1.771912 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8944069 0.5885784 0.4622748 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 822.9772993184 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 822.9565326368 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.84D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001317 -0.001431 0.000311 Rot= 1.000000 0.000070 0.000231 0.000291 Ang= 0.04 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 14506803. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 2175. Iteration 1 A*A^-1 deviation from orthogonality is 3.67D-15 for 2188 1565. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 2175. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2169 1693. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.927673064 A.U. after 15 cycles NFock= 15 Conv=0.41D-10 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000516063 -0.000573145 0.000188335 2 8 -0.001858191 0.001750705 -0.002971058 3 1 -0.002049650 0.001174361 -0.001480484 4 1 -0.000996537 0.000176490 -0.000411962 5 6 0.000469114 -0.000506920 0.000335979 6 1 0.000771284 -0.000656676 0.000274610 7 1 -0.000219691 -0.000213638 0.000476873 8 1 0.000736034 -0.000083947 -0.000119306 9 6 -0.000404834 -0.000882173 0.000712126 10 7 0.000037627 0.000203413 0.000209930 11 1 -0.000115539 0.000177130 0.000373215 12 6 -0.000167375 -0.000075479 0.000125106 13 1 -0.000241102 0.000144730 0.000098728 14 1 -0.000489764 -0.000195594 0.000227351 15 1 0.000109058 -0.000341394 0.000213267 16 8 0.000228753 -0.000505956 0.000877361 17 1 0.003874704 0.000036819 0.000929525 18 6 -0.000404556 -0.000390939 -0.000329825 19 1 -0.000794503 -0.000127120 -0.000563678 20 1 0.000412542 -0.000251291 -0.000399771 21 1 -0.000740357 -0.000100164 -0.000606815 22 8 -0.000358826 -0.001040011 0.000323197 23 8 -0.000368932 -0.001648368 0.000950679 24 1 0.000792525 0.000928818 0.000301151 25 7 0.000299780 0.000574028 -0.000116607 26 1 0.000244358 0.000617780 -0.000004910 27 6 0.000214397 0.000467960 0.000088438 28 1 0.000188836 0.000408572 0.000081258 29 1 0.000240988 0.000303718 0.000028368 30 1 0.000073794 0.000628291 0.000188920 ------------------------------------------------------------------- Cartesian Forces: Max 0.003874704 RMS 0.000803759 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 = 1.69922 # 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 6 0 -1.247459 -1.461740 -0.068263 2 8 0 -1.942246 0.647051 -1.467777 3 1 0 -1.034021 1.000800 -1.280147 4 1 0 -1.802056 0.066264 -2.216798 5 6 0 -2.695756 -1.825323 -0.146928 6 1 0 -2.947338 -2.053686 -1.179998 7 1 0 -2.866726 -2.717334 0.462570 8 1 0 -3.335407 -1.019946 0.206369 9 6 0 2.482851 -0.828846 0.029039 10 7 0 -0.780147 -0.755290 0.938840 11 1 0 0.220432 -0.494750 0.905749 12 6 0 -1.603693 -0.000427 1.864183 13 1 0 -0.951782 0.401609 2.638338 14 1 0 -2.097039 0.825363 1.343541 15 1 0 -2.354913 -0.630813 2.340506 16 8 0 -0.471655 -1.932467 -0.957883 17 1 0 0.647046 -1.669227 -0.870782 18 6 0 3.979544 -0.988909 0.181488 19 1 0 4.432697 -0.044968 0.486516 20 1 0 4.149395 -1.710567 0.986269 21 1 0 4.447217 -1.367291 -0.725956 22 8 0 1.906783 -1.542839 -0.855199 23 8 0 1.893690 -0.042265 0.797023 24 1 0 0.912572 2.068903 -1.797473 25 7 0 0.435814 1.821132 -0.939205 26 1 0 1.081087 1.282181 -0.366361 27 6 0 -0.009045 3.014344 -0.222787 28 1 0 -0.765428 3.534594 -0.814658 29 1 0 -0.481209 2.707181 0.713563 30 1 0 0.796790 3.717265 0.016221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.624570 0.000000 3 H 2.752875 0.992580 0.000000 4 H 2.694174 0.958123 1.529886 0.000000 5 C 1.495308 2.902595 3.468792 2.942985 0.000000 6 H 2.115643 2.896034 3.605648 2.623131 1.087509 7 H 2.116678 3.987479 4.496709 4.007612 1.093801 8 H 2.151774 2.742725 3.404338 3.066391 1.087477 9 C 3.784869 4.899001 4.174921 4.919902 5.276542 10 N 1.315944 3.018085 2.841163 3.417206 2.448147 11 H 2.009595 3.408007 2.930609 3.762379 3.373827 12 C 2.448813 3.411129 3.348700 4.086343 2.927015 13 H 3.299270 4.231009 3.964886 4.940422 3.969682 14 H 2.818832 2.821217 2.836288 3.652296 3.099371 15 H 2.778321 4.038100 4.185218 4.643338 2.780353 16 O 1.270779 3.012731 3.004026 2.711044 2.369757 17 H 2.067906 3.525050 3.181605 3.289649 3.423836 18 C 5.254284 6.361134 5.588484 6.347603 6.735508 19 H 5.880408 6.703585 5.839499 6.796501 7.374670 20 H 5.504542 6.977736 6.273433 6.988315 6.939265 21 H 5.733307 6.740409 5.996579 6.582637 7.181026 22 O 3.251935 4.470559 3.911395 4.265988 4.665277 23 O 3.553933 4.507646 3.738197 4.770056 5.013317 24 H 4.485681 3.206298 2.279846 3.399354 5.559615 25 N 3.790672 2.704260 1.717440 3.117671 4.871454 26 H 3.611106 3.279794 2.321177 3.635256 4.895843 27 C 4.646813 3.300203 2.494584 3.985242 5.535933 28 H 5.074723 3.185807 2.590161 3.881998 5.735917 29 H 4.310254 3.337215 2.681831 4.160060 5.117446 30 H 5.568499 4.373875 3.523013 5.007014 6.553227 6 7 8 9 10 6 H 0.000000 7 H 1.773402 0.000000 8 H 1.772352 1.779446 0.000000 9 C 5.696399 5.689667 5.824095 0.000000 10 N 3.297276 2.903492 2.671312 3.388259 0.000000 11 H 4.100658 3.829730 3.661823 2.449241 1.034473 12 C 3.910025 3.307772 2.605110 4.555642 1.450623 13 H 4.958871 4.257791 3.690116 4.485439 2.063048 14 H 3.921758 3.730848 2.496373 5.043780 2.096771 15 H 3.843109 2.853449 2.380616 5.365264 2.111884 16 O 2.488581 2.893106 3.223236 3.304710 2.253546 17 H 3.628088 3.901660 4.176332 2.210452 2.479292 18 C 7.139264 7.066673 7.315058 1.512927 4.825227 19 H 7.827972 7.773268 7.834060 2.150732 5.280426 20 H 7.427925 7.107306 7.556948 2.114496 5.021473 21 H 7.440211 7.531864 7.845961 2.172251 5.520093 22 O 4.891723 5.089434 5.374095 1.274173 3.325417 23 O 5.602676 5.470778 5.352400 1.247245 2.770906 24 H 5.681190 6.503764 5.621538 3.768138 4.281210 25 N 5.149555 5.785276 4.858618 3.485720 3.412266 26 H 5.293225 5.680535 5.013305 2.564706 3.052708 27 C 5.935887 6.441133 5.246366 4.587273 4.019218 28 H 6.010248 6.718137 5.328332 5.504793 4.634444 29 H 5.686231 5.931193 4.721775 4.664517 3.482645 30 H 6.982358 7.417860 6.289068 4.848721 4.831325 11 12 13 14 15 11 H 0.000000 12 C 2.119052 0.000000 13 H 2.275831 1.089007 0.000000 14 H 2.702782 1.093795 1.779797 0.000000 15 H 2.951176 1.090230 1.767307 1.783503 0.000000 16 O 2.453394 3.602547 4.314074 3.942595 4.015014 17 H 2.171971 3.915450 4.377046 4.319283 4.516905 18 C 3.860009 5.914481 5.682220 6.447232 6.701860 19 H 4.256905 6.191766 5.815702 6.642998 7.060605 20 H 4.113569 6.065751 5.763040 6.751039 6.730962 21 H 4.614055 6.722399 6.602778 7.205403 7.497637 22 O 2.653904 4.700799 4.914984 5.145234 5.404292 23 O 1.736766 3.656811 3.418213 4.120361 4.558438 24 H 3.789298 4.901167 5.092357 4.524392 5.923495 25 N 2.968763 3.916203 4.091366 3.552158 4.955471 26 H 2.348718 3.718663 3.733119 3.637710 4.774178 27 C 3.693236 3.998399 3.987627 3.406574 5.035945 28 H 4.490805 4.513896 4.666209 3.710923 5.461880 29 H 3.283534 3.148815 3.040043 2.559105 4.159316 30 H 4.343331 4.795677 4.574558 4.301061 5.851608 16 17 18 19 20 16 O 0.000000 17 H 1.152552 0.000000 18 C 4.690591 3.560287 0.000000 19 H 5.449919 4.337238 1.090603 0.000000 20 H 5.018274 3.964442 1.094218 1.761884 0.000000 21 H 4.956665 3.814897 1.088736 1.794112 1.771511 22 O 2.412327 1.266157 2.382834 3.228631 2.906621 23 O 3.499631 2.642479 2.371878 2.557925 2.811984 24 H 4.316475 3.860424 4.761597 4.698545 5.701809 25 N 3.861782 3.497414 4.659432 4.635740 5.474581 26 H 3.618684 3.025498 3.722773 3.704324 4.494515 27 C 5.022482 4.773488 5.665537 5.439814 6.409308 28 H 5.476822 5.392400 6.630923 6.444131 7.410165 29 H 4.931547 4.789160 5.817431 5.636697 6.405729 30 H 5.871739 5.461089 5.683776 5.253132 6.453086 21 22 23 24 25 21 H 0.000000 22 O 2.549770 0.000000 23 O 3.255097 2.231979 0.000000 24 H 5.044729 3.862773 3.485832 0.000000 25 N 5.128633 3.672481 2.934645 1.012577 0.000000 26 H 4.298818 2.983534 1.941119 1.641770 1.017348 27 C 6.269783 4.983800 3.742095 2.054963 1.461132 28 H 7.155977 5.737829 4.739445 2.435130 2.096293 29 H 6.554611 5.121152 3.634084 2.941993 2.087499 30 H 6.303107 5.446114 3.993358 2.453567 2.153709 26 27 28 29 30 26 H 0.000000 27 C 2.051680 0.000000 28 H 2.946855 1.092285 0.000000 29 H 2.374370 1.092721 1.760923 0.000000 30 H 2.481296 1.095715 1.778835 1.771959 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8906243 0.5881618 0.4615949 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 822.2900518690 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 822.2693311046 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.84D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001395 -0.001492 0.000255 Rot= 1.000000 0.000078 0.000215 0.000308 Ang= 0.04 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 14546412. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2199. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2191 1566. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2199. Iteration 1 A^-1*A deviation from orthogonality is 1.38D-15 for 1591 329. Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -649.928428743 A.U. after 15 cycles NFock= 15 Conv=0.50D-10 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000478551 -0.000681726 0.000132787 2 8 -0.001626079 0.001666021 -0.002607972 3 1 -0.001745749 0.001016959 -0.001368675 4 1 -0.000918013 0.000058242 -0.000343625 5 6 0.000346332 -0.000373112 0.000222105 6 1 0.000611021 -0.000673938 0.000224294 7 1 -0.000087596 -0.000117808 0.000467104 8 1 0.000526004 -0.000076452 -0.000180390 9 6 -0.000313317 -0.000794666 0.000702973 10 7 -0.000087331 0.000219024 0.000254504 11 1 -0.000312354 0.000127393 0.000422627 12 6 -0.000250520 -0.000045951 0.000139321 13 1 -0.000299262 0.000161584 0.000100262 14 1 -0.000556336 -0.000153458 0.000259993 15 1 0.000021844 -0.000278584 0.000258355 16 8 -0.000454976 -0.000420126 0.000807375 17 1 0.005021217 0.000325546 0.000988219 18 6 -0.000395860 -0.000431796 -0.000397201 19 1 -0.000773092 -0.000177580 -0.000600570 20 1 0.000381727 -0.000280730 -0.000452086 21 1 -0.000704931 -0.000147523 -0.000645660 22 8 -0.000213685 -0.001160812 0.000322645 23 8 -0.000266999 -0.001438673 0.000734542 24 1 0.000665503 0.000835706 0.000273085 25 7 0.000234825 0.000562666 -0.000106860 26 1 0.000107603 0.000544546 -0.000008636 27 6 0.000172048 0.000445898 0.000088655 28 1 0.000157370 0.000428679 0.000102204 29 1 0.000196195 0.000310536 0.000044482 30 1 0.000085858 0.000550134 0.000166144 ------------------------------------------------------------------- Cartesian Forces: Max 0.005021217 RMS 0.000824526 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 = 1.79910 # 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 6 0 -1.244853 -1.465989 -0.067185 2 8 0 -1.953161 0.659572 -1.483117 3 1 0 -1.045356 1.007273 -1.289270 4 1 0 -1.807818 0.065165 -2.220456 5 6 0 -2.694074 -1.827689 -0.145449 6 1 0 -2.943634 -2.058307 -1.178471 7 1 0 -2.867417 -2.718034 0.465845 8 1 0 -3.332635 -1.020310 0.205126 9 6 0 2.480427 -0.834473 0.033317 10 7 0 -0.781532 -0.754336 0.940555 11 1 0 0.217545 -0.494041 0.908720 12 6 0 -1.605689 -0.000627 1.865197 13 1 0 -0.954056 0.402790 2.639073 14 1 0 -2.101084 0.824471 1.345397 15 1 0 -2.355088 -0.632496 2.342449 16 8 0 -0.467852 -1.933621 -0.952425 17 1 0 0.681792 -1.667219 -0.864261 18 6 0 3.976970 -0.991963 0.178513 19 1 0 4.427477 -0.046341 0.482250 20 1 0 4.151894 -1.712673 0.983038 21 1 0 4.442472 -1.368490 -0.730578 22 8 0 1.902840 -1.551408 -0.852746 23 8 0 1.892218 -0.051528 0.801439 24 1 0 0.916904 2.074474 -1.795834 25 7 0 0.437192 1.824794 -0.939721 26 1 0 1.081488 1.285871 -0.366513 27 6 0 -0.007938 3.017393 -0.222170 28 1 0 -0.764426 3.537556 -0.813924 29 1 0 -0.479980 2.709291 0.713870 30 1 0 0.797375 3.720894 0.017332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.650391 0.000000 3 H 2.765920 0.991253 0.000000 4 H 2.701470 0.958183 1.528406 0.000000 5 C 1.495726 2.919722 3.473271 2.945166 0.000000 6 H 2.114628 2.908730 3.607425 2.623918 1.087474 7 H 2.117652 4.005314 4.503137 4.010631 1.093820 8 H 2.152120 2.752293 3.402346 3.063784 1.087439 9 C 3.779765 4.918175 4.191946 4.927260 5.271992 10 N 1.317823 3.040730 2.853943 3.422987 2.447306 11 H 2.008900 3.429821 2.946187 3.769157 3.371559 12 C 2.451854 3.430424 3.358645 4.091179 2.926676 13 H 3.301626 4.249306 3.975628 4.945496 3.969416 14 H 2.823956 2.837175 2.844195 3.657576 3.099712 15 H 2.780947 4.057824 4.194475 4.648262 2.780833 16 O 1.267304 3.035198 3.015930 2.720029 2.370337 17 H 2.094704 3.569302 3.211943 3.322435 3.455273 18 C 5.249048 6.376131 5.601347 6.351090 6.730990 19 H 5.873041 6.713682 5.848102 6.796761 7.367748 20 H 5.503517 6.998654 6.290699 6.995802 6.939308 21 H 5.726715 6.751554 6.006051 6.583406 7.175203 22 O 3.245362 4.489381 3.928010 4.272344 4.659208 23 O 3.549143 4.528995 3.757854 4.778675 5.008534 24 H 4.494029 3.215123 2.290413 3.411999 5.566850 25 N 3.797347 2.714187 1.728720 3.126763 4.876098 26 H 3.615825 3.293653 2.335072 3.643531 4.898775 27 C 4.653461 3.306539 2.501105 3.993541 5.540401 28 H 5.081721 3.184918 2.589828 3.889023 5.740754 29 H 4.316021 3.346395 2.688696 4.167112 5.121018 30 H 5.575087 4.380467 3.530808 5.015883 6.557705 6 7 8 9 10 6 H 0.000000 7 H 1.773365 0.000000 8 H 1.772879 1.779514 0.000000 9 C 5.690926 5.686327 5.818569 0.000000 10 N 3.296255 2.903855 2.668281 3.386722 0.000000 11 H 4.098334 3.828742 3.657291 2.450074 1.032919 12 C 3.909994 3.306727 2.603446 4.554934 1.449921 13 H 4.958736 4.257160 3.688761 4.485138 2.062442 14 H 3.923035 3.729641 2.494023 5.046176 2.097080 15 H 3.843982 2.851945 2.382047 5.362378 2.110978 16 O 2.489204 2.895635 3.221963 3.297296 2.252218 17 H 3.659971 3.933227 4.204486 2.175822 2.496405 18 C 7.132549 7.064525 7.309709 1.511796 4.824989 19 H 7.819161 7.768764 7.825903 2.147952 5.276844 20 H 7.425503 7.109779 7.556632 2.113529 5.025824 21 H 7.431757 7.529088 7.838946 2.172172 5.519067 22 O 4.883784 5.084786 5.367622 1.277775 3.325223 23 O 5.597559 5.465985 5.347263 1.244590 2.768074 24 H 5.689004 6.511867 5.624955 3.775231 4.286569 25 N 5.154169 5.790798 4.859721 3.491893 3.416524 26 H 5.295696 5.684885 5.012956 2.571527 3.056422 27 C 5.941006 6.445550 5.247784 4.592832 4.021979 28 H 6.016271 6.722558 5.329944 5.510130 4.636682 29 H 5.690389 5.934410 4.722963 4.667486 3.484111 30 H 6.987435 7.422376 6.290570 4.856366 4.834560 11 12 13 14 15 11 H 0.000000 12 C 2.117188 0.000000 13 H 2.274000 1.089154 0.000000 14 H 2.702813 1.093799 1.779632 0.000000 15 H 2.948421 1.090242 1.767115 1.783644 0.000000 16 O 2.450718 3.601407 4.312084 3.943920 4.013823 17 H 2.176082 3.931925 4.385691 4.339989 4.536108 18 C 3.861918 5.915550 5.684603 6.450101 6.701253 19 H 4.255097 6.189808 5.815024 6.642699 7.057416 20 H 4.119429 6.071166 5.769606 6.757821 6.734656 21 H 4.615406 6.722302 6.604128 7.206725 7.496133 22 O 2.657256 4.701266 4.916660 5.148596 5.402187 23 O 1.735470 3.656435 3.418271 4.124285 4.555419 24 H 3.794863 4.906391 5.095431 4.531897 5.929503 25 N 2.973546 3.920853 4.094562 3.558828 4.960619 26 H 2.353870 3.722436 3.735883 3.643116 4.777935 27 C 3.695933 4.002294 3.989737 3.412834 5.040643 28 H 4.492832 4.517096 4.667538 3.716201 5.466464 29 H 3.284180 3.152210 3.041562 2.565024 4.163633 30 H 4.347005 4.799901 4.577211 4.307446 5.856296 16 17 18 19 20 16 O 0.000000 17 H 1.183395 0.000000 18 C 4.682113 3.521583 0.000000 19 H 5.439151 4.297732 1.090603 0.000000 20 H 5.013670 3.931436 1.094203 1.761646 0.000000 21 H 4.947714 3.774895 1.088536 1.794228 1.771829 22 O 2.403373 1.226582 2.382958 3.228194 2.907637 23 O 3.491166 2.617278 2.370369 2.555279 2.810430 24 H 4.323623 3.863079 4.760786 4.691657 5.703487 25 N 3.865870 3.501383 4.659893 4.630932 5.478110 26 H 3.620618 3.021299 3.724164 3.700113 4.498883 27 C 5.025668 4.778452 5.667008 5.436505 6.413287 28 H 5.480959 5.402200 6.631916 6.440516 7.413783 29 H 4.932881 4.795211 5.818101 5.632965 6.409405 30 H 5.874927 5.460983 5.687428 5.252224 6.458253 21 22 23 24 25 21 H 0.000000 22 O 2.549140 0.000000 23 O 3.253501 2.232953 0.000000 24 H 5.041667 3.874081 3.495275 0.000000 25 N 5.126703 3.681634 2.944372 1.012617 0.000000 26 H 4.298185 2.993525 1.951930 1.640713 1.016918 27 C 6.269020 4.992258 3.751886 2.054470 1.461271 28 H 7.154581 5.745726 4.748545 2.435493 2.096011 29 H 6.553264 5.126955 3.641032 2.941580 2.087559 30 H 6.304597 5.456762 4.005581 2.452051 2.154270 26 27 28 29 30 26 H 0.000000 27 C 2.050818 0.000000 28 H 2.945787 1.092253 0.000000 29 H 2.373086 1.092667 1.760990 0.000000 30 H 2.481410 1.095812 1.778714 1.772045 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8872043 0.5876827 0.4608913 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 821.6552363530 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 821.6345596115 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.85D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001577 -0.001336 0.000113 Rot= 1.000000 0.000071 0.000171 0.000319 Ang= 0.04 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 14533203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2200. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2201 1666. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2200. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2186 1933. Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -649.929240097 A.U. after 15 cycles NFock= 15 Conv=0.60D-10 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000270014 -0.000574944 -0.000117781 2 8 -0.001405036 0.001523570 -0.002401988 3 1 -0.001566063 0.000897501 -0.001258130 4 1 -0.000877422 -0.000016012 -0.000187513 5 6 0.000198092 -0.000335180 0.000206151 6 1 0.000460282 -0.000681386 0.000207654 7 1 -0.000108217 -0.000071081 0.000474845 8 1 0.000325209 -0.000062009 -0.000202584 9 6 -0.000213505 -0.000718075 0.000718589 10 7 -0.000230446 0.000137223 0.000372254 11 1 -0.000556631 0.000068972 0.000474479 12 6 -0.000342175 -0.000023165 0.000157280 13 1 -0.000371735 0.000182171 0.000112712 14 1 -0.000631016 -0.000104346 0.000293530 15 1 -0.000089738 -0.000206213 0.000317867 16 8 -0.001391938 -0.000449486 0.000778687 17 1 0.006802943 0.000747728 0.001081966 18 6 -0.000402222 -0.000490682 -0.000490402 19 1 -0.000769104 -0.000242733 -0.000658528 20 1 0.000340385 -0.000325317 -0.000517987 21 1 -0.000679745 -0.000210510 -0.000709575 22 8 0.000121808 -0.001303465 0.000296049 23 8 -0.000183890 -0.001281822 0.000535466 24 1 0.000581104 0.000782022 0.000229892 25 7 0.000173010 0.000549281 -0.000101798 26 1 0.000021652 0.000520761 -0.000022751 27 6 0.000143569 0.000438042 0.000091961 28 1 0.000134011 0.000438871 0.000114361 29 1 0.000160129 0.000305521 0.000047460 30 1 0.000086676 0.000504762 0.000157832 ------------------------------------------------------------------- Cartesian Forces: Max 0.006802943 RMS 0.000945474 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 = 0.09983 NET REACTION COORDINATE UP TO THIS POINT = 1.89892 # 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 6 0 -1.243993 -1.469376 -0.067286 2 8 0 -1.961762 0.669730 -1.495702 3 1 0 -1.054421 1.012312 -1.296652 4 1 0 -1.812675 0.063833 -2.222702 5 6 0 -2.693965 -1.829456 -0.144099 6 1 0 -2.941353 -2.062371 -1.177120 7 1 0 -2.868346 -2.718431 0.468828 8 1 0 -3.331617 -1.020503 0.204062 9 6 0 2.478878 -0.838882 0.037302 10 7 0 -0.783713 -0.754058 0.942636 11 1 0 0.213314 -0.493875 0.911563 12 6 0 -1.607961 -0.000664 1.866188 13 1 0 -0.956478 0.403941 2.639813 14 1 0 -2.105056 0.823989 1.347243 15 1 0 -2.355892 -0.633519 2.344507 16 8 0 -0.467052 -1.934229 -0.947837 17 1 0 0.722601 -1.663285 -0.858286 18 6 0 3.974813 -0.994939 0.175452 19 1 0 4.422965 -0.047907 0.478192 20 1 0 4.153860 -1.714772 0.979820 21 1 0 4.438407 -1.369896 -0.734993 22 8 0 1.900036 -1.560007 -0.850984 23 8 0 1.891520 -0.059095 0.804095 24 1 0 0.920279 2.079135 -1.794602 25 7 0 0.438181 1.828040 -0.940236 26 1 0 1.081441 1.289081 -0.366763 27 6 0 -0.007124 3.020038 -0.221618 28 1 0 -0.763669 3.540198 -0.813229 29 1 0 -0.479088 2.711087 0.714130 30 1 0 0.797872 3.723880 0.018278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.670458 0.000000 3 H 2.775978 0.990075 0.000000 4 H 2.705541 0.958054 1.527131 0.000000 5 C 1.495988 2.934090 3.477374 2.946491 0.000000 6 H 2.112914 2.919841 3.609497 2.624481 1.087466 7 H 2.118036 4.020063 4.508401 4.012451 1.093784 8 H 2.152508 2.760904 3.401484 3.061397 1.087300 9 C 3.777331 4.934095 4.206014 4.933552 5.269958 10 N 1.320409 3.059488 2.864918 3.427400 2.446740 11 H 2.008355 3.446717 2.958372 3.773498 3.369046 12 C 2.455180 3.446289 3.366911 4.094520 2.926626 13 H 3.304597 4.264238 3.984403 4.949020 3.969520 14 H 2.828754 2.850731 2.851224 3.661671 3.100272 15 H 2.784191 4.074433 4.202455 4.651966 2.781676 16 O 1.262971 3.052035 3.024695 2.725479 2.369835 17 H 2.128561 3.613179 3.241727 3.357409 3.494367 18 C 5.245945 6.388020 5.611537 6.353515 6.728382 19 H 5.867923 6.721309 5.854562 6.796360 7.362870 20 H 5.503949 7.015332 6.304403 7.001365 6.940393 21 H 5.722359 6.760245 6.013446 6.583683 7.171547 22 O 3.241499 4.505649 3.942622 4.278165 4.655871 23 O 3.546778 4.546211 3.773543 4.785151 5.005989 24 H 4.501069 3.222099 2.299023 3.422535 5.573509 25 N 3.803250 2.722122 1.737903 3.134246 4.880723 26 H 3.620278 3.304418 2.345890 3.649883 4.901892 27 C 4.659238 3.311773 2.506690 4.000437 5.544611 28 H 5.087532 3.184459 2.590067 3.895144 5.745169 29 H 4.321106 3.353925 2.694456 4.172696 5.124331 30 H 5.580900 4.385834 3.537320 5.023235 6.561923 6 7 8 9 10 6 H 0.000000 7 H 1.773383 0.000000 8 H 1.773544 1.779798 0.000000 9 C 5.687763 5.684340 5.815724 0.000000 10 N 3.295520 2.903265 2.666139 3.386935 0.000000 11 H 4.095692 3.826394 3.653002 2.452783 1.030885 12 C 3.910280 3.305668 2.602638 4.555182 1.449115 13 H 4.958971 4.256480 3.688252 4.485458 2.061848 14 H 3.924650 3.728668 2.492682 5.049112 2.097591 15 H 3.845288 2.850902 2.383967 5.361004 2.109862 16 O 2.488203 2.896226 3.219860 3.293750 2.250993 17 H 3.699389 3.971078 4.240098 2.136873 2.517736 18 C 7.127566 7.062953 7.306530 1.510384 4.825988 19 H 7.812253 7.764985 7.820142 2.144644 5.274832 20 H 7.423965 7.111949 7.557524 2.112128 5.030306 21 H 7.425352 7.527042 7.834358 2.172135 5.519442 22 O 4.878297 5.081468 5.364175 1.282237 3.327031 23 O 5.594192 5.462673 5.344670 1.241381 2.767497 24 H 5.696100 6.518698 5.628590 3.781524 4.292207 25 N 5.158746 5.795600 4.861583 3.497499 3.421325 26 H 5.298280 5.688513 5.013491 2.577659 3.060677 27 C 5.945886 6.449289 5.249707 4.597663 4.025217 28 H 6.021919 6.726349 5.331907 5.514876 4.639407 29 H 5.694337 5.937035 4.724600 4.670110 3.486006 30 H 6.992244 7.426137 6.292564 4.862606 4.838159 11 12 13 14 15 11 H 0.000000 12 C 2.114617 0.000000 13 H 2.271856 1.089326 0.000000 14 H 2.702114 1.093829 1.779441 0.000000 15 H 2.945105 1.090273 1.766887 1.783756 0.000000 16 O 2.448446 3.599873 4.310198 3.944391 4.012368 17 H 2.181573 3.952036 4.396524 4.364234 4.560199 18 C 3.865463 5.917308 5.687492 6.453402 6.701734 19 H 4.255333 6.188766 5.815081 6.643080 7.055421 20 H 4.125912 6.076380 5.775817 6.764195 6.738571 21 H 4.618439 6.723058 6.606103 7.208727 7.495870 22 O 2.662376 4.703256 4.919596 5.153291 5.402080 23 O 1.736940 3.657571 3.419847 4.128858 4.554486 24 H 3.800462 4.911105 5.098287 4.538638 5.934982 25 N 2.978425 3.925159 4.097546 3.564931 4.965446 26 H 2.359385 3.725909 3.738460 3.647998 4.781489 27 C 3.698685 4.005777 3.991619 3.418372 5.044817 28 H 4.494792 4.519935 4.668703 3.720854 5.470502 29 H 3.284840 3.155184 3.042873 2.570163 4.167362 30 H 4.350761 4.803648 4.579540 4.313062 5.860418 16 17 18 19 20 16 O 0.000000 17 H 1.223399 0.000000 18 C 4.676987 3.477381 0.000000 19 H 5.431761 4.253035 1.090579 0.000000 20 H 5.011671 3.892919 1.094178 1.761388 0.000000 21 H 4.942398 3.729409 1.088312 1.794356 1.772143 22 O 2.398443 1.181979 2.382765 3.227743 2.907837 23 O 3.485435 2.589075 2.368777 2.552362 2.808972 24 H 4.329987 3.862832 4.760381 4.686012 5.705015 25 N 3.869648 3.503850 4.660659 4.627053 5.481277 26 H 3.622873 3.014436 3.725903 3.696927 4.502908 27 C 5.028289 4.782401 5.668644 5.433940 6.416826 28 H 5.484110 5.411771 6.633112 6.437657 7.416995 29 H 4.933684 4.801216 5.819109 5.630083 6.412723 30 H 5.877722 5.458532 5.690774 5.251590 6.462674 21 22 23 24 25 21 H 0.000000 22 O 2.548121 0.000000 23 O 3.251711 2.234300 0.000000 24 H 5.039426 3.885061 3.502651 0.000000 25 N 5.125498 3.691051 2.952315 1.012625 0.000000 26 H 4.298253 3.003643 1.960795 1.639781 1.016430 27 C 6.268797 5.001017 3.760052 2.054180 1.461357 28 H 7.153792 5.754029 4.756120 2.435873 2.095724 29 H 6.552567 5.133425 3.647161 2.941314 2.087601 30 H 6.306145 5.467161 4.015529 2.450858 2.154608 26 27 28 29 30 26 H 0.000000 27 C 2.049939 0.000000 28 H 2.944705 1.092214 0.000000 29 H 2.371851 1.092623 1.761034 0.000000 30 H 2.481313 1.095884 1.778638 1.772170 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8842881 0.5870664 0.4601514 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 821.0776182813 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 821.0569824407 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.85D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001777 -0.001249 -0.000053 Rot= 1.000000 0.000061 0.000116 0.000316 Ang= 0.04 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 14612547. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2193. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 2204 1540. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2193. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2170 2044. Error on total polarization charges = 0.00551 SCF Done: E(RwB97XD) = -649.930192751 A.U. after 15 cycles NFock= 15 Conv=0.56D-10 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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= 2.2705, EpsInf= 2.2374) 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845792822. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 1.08D-01 6.54D-02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 2.23D-02 6.28D-02. 87 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 4.62D-04 2.40D-03. 87 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.61D-06 3.36D-04. 87 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.65D-08 2.39D-05. 87 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 2.10D-10 1.59D-06. 78 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 9.36D-13 1.04D-07. 13 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 4.18D-15 7.42D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 613 with 93 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. D2PCM: C-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 6 -0.000007201 -0.000655832 -0.000194371 2 8 -0.001353382 0.001594535 -0.002171298 3 1 -0.001417327 0.000782948 -0.001160246 4 1 -0.000802269 -0.000215424 -0.000158728 5 6 -0.000072727 -0.000267362 0.000211202 6 1 0.000257696 -0.000682784 0.000223491 7 1 -0.000204611 -0.000042798 0.000511877 8 1 0.000033806 -0.000030724 -0.000178461 9 6 -0.000043384 -0.000679428 0.000721096 10 7 -0.000457337 0.000032825 0.000487504 11 1 -0.000843867 0.000001283 0.000495143 12 6 -0.000447674 0.000006065 0.000186293 13 1 -0.000450658 0.000202078 0.000131456 14 1 -0.000714379 -0.000045030 0.000327903 15 1 -0.000216165 -0.000118997 0.000389947 16 8 -0.002410969 -0.000506459 0.000644093 17 1 0.008751405 0.001227557 0.001147670 18 6 -0.000380549 -0.000546073 -0.000572865 19 1 -0.000754126 -0.000308473 -0.000719720 20 1 0.000308539 -0.000382109 -0.000583959 21 1 -0.000667126 -0.000278613 -0.000785617 22 8 0.000955127 -0.001414521 0.000250495 23 8 -0.000125584 -0.001181707 0.000346701 24 1 0.000521671 0.000761570 0.000185682 25 7 0.000130165 0.000553340 -0.000105406 26 1 -0.000035403 0.000529687 -0.000044068 27 6 0.000120258 0.000439731 0.000092408 28 1 0.000113903 0.000448722 0.000122069 29 1 0.000130930 0.000293818 0.000042232 30 1 0.000081237 0.000482178 0.000157477 ------------------------------------------------------------------- Cartesian Forces: Max 0.008751405 RMS 0.001132349 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 = 0.09976 NET REACTION COORDINATE UP TO THIS POINT = 1.99869 # 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 6 0 -1.245888 -1.472458 -0.067863 2 8 0 -1.968047 0.677737 -1.505273 3 1 0 -1.060924 1.015655 -1.301877 4 1 0 -1.816207 0.062184 -2.223506 5 6 0 -2.696053 -1.830501 -0.142552 6 1 0 -2.940661 -2.065464 -1.175832 7 1 0 -2.869882 -2.718667 0.471439 8 1 0 -3.332690 -1.020401 0.203531 9 6 0 2.479235 -0.841446 0.041130 10 7 0 -0.786408 -0.754557 0.944831 11 1 0 0.208336 -0.494186 0.913716 12 6 0 -1.610210 -0.000546 1.867074 13 1 0 -0.958752 0.404946 2.640507 14 1 0 -2.108552 0.823917 1.348869 15 1 0 -2.357158 -0.633842 2.346485 16 8 0 -0.472996 -1.935674 -0.945384 17 1 0 0.767718 -1.657280 -0.853635 18 6 0 3.973668 -0.997413 0.172880 19 1 0 4.419772 -0.049360 0.474833 20 1 0 4.155337 -1.716689 0.977055 21 1 0 4.435306 -1.371283 -0.738745 22 8 0 1.901236 -1.567737 -0.850585 23 8 0 1.891357 -0.064803 0.805024 24 1 0 0.922604 2.082671 -1.793827 25 7 0 0.438814 1.830627 -0.940702 26 1 0 1.081142 1.291674 -0.367073 27 6 0 -0.006611 3.022093 -0.221180 28 1 0 -0.763176 3.542289 -0.812655 29 1 0 -0.478536 2.712415 0.714302 30 1 0 0.798227 3.726099 0.019013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.685330 0.000000 3 H 2.783470 0.989156 0.000000 4 H 2.706877 0.958028 1.526092 0.000000 5 C 1.495578 2.945888 3.481132 2.947330 0.000000 6 H 2.109859 2.929106 3.611453 2.624673 1.087523 7 H 2.116894 4.031905 4.512442 4.013240 1.093637 8 H 2.152384 2.768742 3.401866 3.059774 1.086896 9 C 3.779762 4.947484 4.217252 4.939225 5.272152 10 N 1.323652 3.074207 2.873448 3.430147 2.446795 11 H 2.008802 3.458548 2.966394 3.774981 3.367034 12 C 2.458300 3.458445 3.372926 4.096244 2.926840 13 H 3.307925 4.275580 3.990714 4.950893 3.969995 14 H 2.832784 2.861335 2.856701 3.664364 3.100876 15 H 2.786983 4.087504 4.208516 4.654234 2.782472 16 O 1.257765 3.062445 3.030361 2.725665 2.365921 17 H 2.169379 3.655317 3.269470 3.392605 3.540248 18 C 5.246656 6.397367 5.619117 6.355160 6.728946 19 H 5.866808 6.727088 5.859094 6.795653 7.361291 20 H 5.506790 7.027877 6.314160 7.004806 6.943200 21 H 5.721563 6.766755 6.018566 6.583369 7.170956 22 O 3.244399 4.521296 3.956257 4.284966 4.658908 23 O 3.547637 4.558929 3.784492 4.788960 5.005988 24 H 4.507799 3.226912 2.305411 3.430463 5.579812 25 N 3.809258 2.727797 1.744661 3.139760 4.885519 26 H 3.625607 3.312094 2.353400 3.654123 4.905669 27 C 4.664794 3.315438 2.511031 4.005622 5.548599 28 H 5.092682 3.183880 2.590728 3.900064 5.749080 29 H 4.325942 3.359326 2.698731 4.176578 5.127345 30 H 5.586677 4.389559 3.542274 5.028760 6.565965 6 7 8 9 10 6 H 0.000000 7 H 1.773467 0.000000 8 H 1.774397 1.780470 0.000000 9 C 5.688101 5.685260 5.816948 0.000000 10 N 3.294920 2.902188 2.665287 3.389492 0.000000 11 H 4.092836 3.823526 3.649676 2.457434 1.028726 12 C 3.910660 3.304959 2.602771 4.556836 1.448349 13 H 4.959369 4.256083 3.688639 4.486648 2.061424 14 H 3.926200 3.728192 2.492353 5.052862 2.098307 15 H 3.846652 2.850470 2.386073 5.361759 2.108663 16 O 2.481798 2.892322 3.214900 3.299426 2.250817 17 H 3.744663 4.014287 4.282122 2.096540 2.542577 18 C 7.125146 7.063005 7.306459 1.508315 4.828376 19 H 7.808031 7.763007 7.817749 2.140370 5.274705 20 H 7.423594 7.114303 7.560007 2.109816 5.034638 21 H 7.421443 7.526337 7.832800 2.171438 5.520967 22 O 4.878267 5.082909 5.367003 1.287143 3.332899 23 O 5.592390 5.461105 5.344682 1.237865 2.768705 24 H 5.702084 6.524356 5.632585 3.786901 4.297770 25 N 5.162913 5.799801 4.864348 3.502469 3.426308 26 H 5.300884 5.691795 5.015296 2.582924 3.065273 27 C 5.950063 6.452470 5.252137 4.601649 4.028741 28 H 6.026627 6.729538 5.334151 5.518995 4.642433 29 H 5.697613 5.939206 4.726626 4.672419 3.488241 30 H 6.996366 7.429315 6.295060 4.867109 4.841951 11 12 13 14 15 11 H 0.000000 12 C 2.111796 0.000000 13 H 2.269877 1.089505 0.000000 14 H 2.700875 1.093902 1.779300 0.000000 15 H 2.941783 1.090334 1.766655 1.783846 0.000000 16 O 2.449154 3.598319 4.309649 3.943854 4.010141 17 H 2.188430 3.975119 4.409366 4.390933 4.588359 18 C 3.870375 5.919775 5.690743 6.457058 6.703439 19 H 4.257544 6.188813 5.815931 6.644214 7.054890 20 H 4.132474 6.081021 5.781203 6.769729 6.742439 21 H 4.622467 6.724394 6.608343 7.211041 7.496667 22 O 2.670427 4.708717 4.925316 5.161009 5.406231 23 O 1.740328 3.659652 3.422394 4.133384 4.555193 24 H 3.805412 4.914991 5.100743 4.544107 5.939567 25 N 2.982741 3.928779 4.100100 3.569969 4.969574 26 H 2.364637 3.728890 3.740720 3.652041 4.784654 27 C 3.701137 4.008576 3.993155 3.422746 5.048152 28 H 4.496368 4.522178 4.669636 3.724482 5.473665 29 H 3.285400 3.157487 3.043893 2.574111 4.170213 30 H 4.354225 4.806640 4.581404 4.317469 5.863674 16 17 18 19 20 16 O 0.000000 17 H 1.274870 0.000000 18 C 4.680136 3.430346 0.000000 19 H 5.432714 4.205679 1.090408 0.000000 20 H 5.016492 3.851093 1.094102 1.761289 0.000000 21 H 4.944963 3.680515 1.088094 1.794574 1.772472 22 O 2.404442 1.137053 2.380698 3.225713 2.905757 23 O 3.486294 2.559237 2.367570 2.549931 2.807833 24 H 4.337586 3.859427 4.760656 4.682153 5.706442 25 N 3.875106 3.504462 4.661874 4.624513 5.483957 26 H 3.628438 3.005214 3.728027 3.695082 4.506396 27 C 5.032041 4.784989 5.670480 5.432414 6.419785 28 H 5.487249 5.420409 6.634596 6.435877 7.419682 29 H 4.935516 4.806850 5.820489 5.628336 6.415511 30 H 5.882325 5.453734 5.693740 5.251424 6.466218 21 22 23 24 25 21 H 0.000000 22 O 2.544132 0.000000 23 O 3.249891 2.236056 0.000000 24 H 5.038062 3.895241 3.507727 0.000000 25 N 5.124935 3.700767 2.958056 1.012620 0.000000 26 H 4.298826 3.013731 1.967305 1.639035 1.015926 27 C 6.268992 5.010247 3.766206 2.054062 1.461405 28 H 7.153521 5.763063 4.761779 2.436193 2.095462 29 H 6.552387 5.141195 3.652063 2.941170 2.087611 30 H 6.307603 5.477000 4.022896 2.450044 2.154772 26 27 28 29 30 26 H 0.000000 27 C 2.049107 0.000000 28 H 2.943691 1.092171 0.000000 29 H 2.370753 1.092585 1.761054 0.000000 30 H 2.481033 1.095939 1.778605 1.772317 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8817898 0.5860405 0.4592141 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 820.4580424062 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 820.4374436986 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.86D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002066 -0.001183 -0.000290 Rot= 1.000000 0.000035 0.000050 0.000305 Ang= 0.04 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 14533203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2199. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2180 1659. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2178. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2183 1559. Error on total polarization charges = 0.00551 SCF Done: E(RwB97XD) = -649.931318897 A.U. after 15 cycles NFock= 15 Conv=0.48D-10 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 -0.000573776 -0.000675491 -0.000133962 2 8 -0.001327600 0.001707806 -0.002131448 3 1 -0.001374867 0.000677722 -0.001079055 4 1 -0.000763011 -0.000364679 -0.000028917 5 6 -0.000652212 -0.000218553 0.000371521 6 1 0.000000407 -0.000659267 0.000320782 7 1 -0.000472164 -0.000055463 0.000611513 8 1 -0.000457683 0.000060072 -0.000058795 9 6 0.000234320 -0.000626670 0.000719654 10 7 -0.000742666 -0.000225171 0.000504134 11 1 -0.001236758 -0.000120131 0.000419316 12 6 -0.000539669 0.000029931 0.000203916 13 1 -0.000526006 0.000223785 0.000156055 14 1 -0.000790581 0.000013018 0.000366656 15 1 -0.000337648 -0.000015618 0.000467504 16 8 -0.001738380 -0.000373556 0.000429550 17 1 0.009932280 0.001462636 0.000976175 18 6 -0.000192856 -0.000545572 -0.000559692 19 1 -0.000629427 -0.000327486 -0.000733624 20 1 0.000333821 -0.000440989 -0.000613803 21 1 -0.000654541 -0.000324055 -0.000838775 22 8 0.001630916 -0.001580296 0.000116036 23 8 -0.000030692 -0.001182723 0.000137402 24 1 0.000479560 0.000762138 0.000151260 25 7 0.000122745 0.000573058 -0.000112575 26 1 -0.000070952 0.000570677 -0.000071683 27 6 0.000101473 0.000446594 0.000093556 28 1 0.000097904 0.000453184 0.000124781 29 1 0.000107073 0.000279082 0.000032441 30 1 0.000070991 0.000476016 0.000160076 ------------------------------------------------------------------- Cartesian Forces: Max 0.009932280 RMS 0.001243424 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 = 0.09982 NET REACTION COORDINATE UP TO THIS POINT = 2.09850 # 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 6 0 -1.248750 -1.475539 -0.068680 2 8 0 -1.973777 0.685392 -1.514131 3 1 0 -1.066728 1.018411 -1.306376 4 1 0 -1.819358 0.060170 -2.223566 5 6 0 -2.699575 -1.831361 -0.140797 6 1 0 -2.941315 -2.068278 -1.174321 7 1 0 -2.872486 -2.718881 0.474221 8 1 0 -3.335414 -1.020105 0.203448 9 6 0 2.481123 -0.843569 0.044645 10 7 0 -0.790018 -0.755767 0.947085 11 1 0 0.202343 -0.495002 0.915349 12 6 0 -1.612778 -0.000393 1.868010 13 1 0 -0.961141 0.405896 2.641164 14 1 0 -2.112069 0.824048 1.350490 15 1 0 -2.358919 -0.633709 2.348685 16 8 0 -0.478552 -1.936447 -0.943315 17 1 0 0.813109 -1.650809 -0.849905 18 6 0 3.973574 -0.999629 0.170686 19 1 0 4.417598 -0.050683 0.471781 20 1 0 4.156973 -1.718702 0.974465 21 1 0 4.432615 -1.372702 -0.742345 22 8 0 1.906033 -1.575430 -0.850962 23 8 0 1.891433 -0.070132 0.804992 24 1 0 0.924574 2.085951 -1.793239 25 7 0 0.439332 1.833094 -0.941181 26 1 0 1.080800 1.294178 -0.367432 27 6 0 -0.006215 3.024020 -0.220786 28 1 0 -0.762795 3.544253 -0.812117 29 1 0 -0.478120 2.713591 0.714421 30 1 0 0.798503 3.728137 0.019709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.699003 0.000000 3 H 2.790127 0.988332 0.000000 4 H 2.706941 0.958147 1.525095 0.000000 5 C 1.495562 2.957512 3.485106 2.947982 0.000000 6 H 2.106789 2.938418 3.613746 2.624880 1.087538 7 H 2.115930 4.043550 4.516485 4.013758 1.093543 8 H 2.153055 2.777202 3.403241 3.058727 1.086708 9 C 3.784729 4.961213 4.228412 4.945266 5.277286 10 N 1.326757 3.088011 2.881382 3.431956 2.446793 11 H 2.008840 3.468602 2.972713 3.774689 3.364882 12 C 2.461573 3.469798 3.378292 4.097235 2.927265 13 H 3.311461 4.286027 3.996173 4.951935 3.970741 14 H 2.836805 2.871307 2.861722 3.666478 3.101661 15 H 2.790127 4.099965 4.214111 4.655972 2.783513 16 O 1.253247 3.071737 3.034625 2.724570 2.363900 17 H 2.211853 3.696724 3.296496 3.426992 3.588089 18 C 5.249424 6.406941 5.626619 6.357175 6.731992 19 H 5.867692 6.733152 5.863671 6.795352 7.362080 20 H 5.510818 7.039807 6.323059 7.007733 6.947572 21 H 5.722089 6.772980 6.023149 6.582879 7.172193 22 O 3.251860 4.539167 3.971488 4.293922 4.667061 23 O 3.549538 4.570448 3.793879 4.791566 5.007375 24 H 4.514604 3.231084 2.311269 3.437751 5.586623 25 N 3.815485 2.732871 1.750798 3.144750 4.890969 26 H 3.631444 3.319033 2.359987 3.657721 4.910356 27 C 4.670445 3.318617 2.515087 4.010364 5.552955 28 H 5.097760 3.183140 2.591630 3.904785 5.753174 29 H 4.330812 3.364078 2.702539 4.179872 5.130580 30 H 5.592611 4.392777 3.546859 5.033831 6.570413 6 7 8 9 10 6 H 0.000000 7 H 1.773615 0.000000 8 H 1.775451 1.781421 0.000000 9 C 5.691100 5.688801 5.821382 0.000000 10 N 3.294105 2.900705 2.664942 3.394476 0.000000 11 H 4.089560 3.820315 3.646679 2.464236 1.026541 12 C 3.911130 3.304496 2.603470 4.560222 1.447628 13 H 4.959894 4.255951 3.689596 4.489126 2.061225 14 H 3.927832 3.728059 2.492625 5.058022 2.099136 15 H 3.848213 2.850493 2.388491 5.364573 2.107328 16 O 2.477084 2.890075 3.211917 3.306074 2.250473 17 H 3.791468 4.059274 4.326383 2.057699 2.569103 18 C 7.125078 7.065161 7.309090 1.505872 4.832605 19 H 7.806020 7.763029 7.817991 2.135662 5.276583 20 H 7.424633 7.117858 7.564283 2.106869 5.039912 21 H 7.419250 7.527067 7.833334 2.169714 5.523647 22 O 4.883057 5.088992 5.375215 1.291690 3.342680 23 O 5.591576 5.460788 5.346423 1.234530 2.771366 24 H 5.708395 6.530348 5.637538 3.792459 4.304017 25 N 5.167575 5.804479 4.868226 3.507889 3.432062 26 H 5.304205 5.695743 5.018442 2.588566 3.070862 27 C 5.954455 6.455962 5.255329 4.606033 4.032996 28 H 6.031388 6.732927 5.336956 5.523588 4.646042 29 H 5.700960 5.941586 4.729240 4.675372 3.491112 30 H 7.000741 7.432818 6.298320 4.871583 4.846527 11 12 13 14 15 11 H 0.000000 12 C 2.108759 0.000000 13 H 2.267983 1.089710 0.000000 14 H 2.699212 1.093994 1.779137 0.000000 15 H 2.938325 1.090350 1.766382 1.783923 0.000000 16 O 2.448677 3.596988 4.309055 3.943381 4.008762 17 H 2.196599 3.999483 4.423298 4.418521 4.618142 18 C 3.877029 5.923404 5.694750 6.461640 6.706567 19 H 4.261754 6.190107 5.817691 6.646341 7.055769 20 H 4.140053 6.086135 5.786786 6.775534 6.747039 21 H 4.627473 6.726363 6.610911 7.213775 7.498367 22 O 2.681369 4.717582 4.933689 5.171947 5.414277 23 O 1.745199 3.662563 3.425684 4.138256 4.556984 24 H 3.810431 4.918915 5.103179 4.549355 5.944191 25 N 2.987122 3.932478 4.102611 3.574854 4.973785 26 H 2.370312 3.732088 3.743023 3.656049 4.788080 27 C 3.703756 4.011382 3.994648 3.426865 5.051373 28 H 4.497912 4.524386 4.670523 3.727858 5.476646 29 H 3.286103 3.159735 3.044849 2.577741 4.172846 30 H 4.358036 4.809618 4.583193 4.321590 5.866783 16 17 18 19 20 16 O 0.000000 17 H 1.326161 0.000000 18 C 4.684021 3.384402 0.000000 19 H 5.434233 4.159279 1.090098 0.000000 20 H 5.021294 3.809772 1.093966 1.761506 0.000000 21 H 4.947500 3.631767 1.087900 1.795010 1.772888 22 O 2.413526 1.095521 2.376981 3.222183 2.901628 23 O 3.486623 2.529823 2.366774 2.548121 2.806987 24 H 4.344055 3.855603 4.761743 4.679395 5.708237 25 N 3.879685 3.505085 4.663843 4.622951 5.486876 26 H 3.633202 2.996229 3.730853 3.694205 4.510097 27 C 5.035016 4.787599 5.672893 5.431719 6.422941 28 H 5.489634 5.428957 6.636713 6.434939 7.422580 29 H 4.936694 4.812731 5.822477 5.627446 6.418484 30 H 5.886068 5.448807 5.696985 5.251829 6.469848 21 22 23 24 25 21 H 0.000000 22 O 2.537028 0.000000 23 O 3.247852 2.237927 0.000000 24 H 5.037162 3.906002 3.512024 0.000000 25 N 5.124740 3.711790 2.963104 1.012620 0.000000 26 H 4.299705 3.024808 1.973081 1.638363 1.015430 27 C 6.269481 5.020832 3.771878 2.054008 1.461433 28 H 7.153572 5.773674 4.766944 2.436485 2.095193 29 H 6.552501 5.150759 3.656789 2.941061 2.087585 30 H 6.309204 5.487487 4.029642 2.449378 2.154879 26 27 28 29 30 26 H 0.000000 27 C 2.048282 0.000000 28 H 2.942690 1.092122 0.000000 29 H 2.369678 1.092553 1.761068 0.000000 30 H 2.480671 1.095988 1.778595 1.772482 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8794433 0.5846496 0.4580797 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 819.7649049155 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 819.7443432564 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.87D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001608 -0.001131 -0.000447 Rot= 1.000000 0.000013 0.000053 0.000269 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 14612547. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2179. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2202 1704. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2179. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2189 2176. Error on total polarization charges = 0.00551 SCF Done: E(RwB97XD) = -649.932476013 A.U. after 15 cycles NFock= 15 Conv=0.42D-10 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 -0.000936768 -0.000593300 0.000018226 2 8 -0.001281400 0.001681049 -0.002214041 3 1 -0.001329784 0.000629452 -0.001003504 4 1 -0.000766398 -0.000405263 0.000190490 5 6 -0.000931341 -0.000213984 0.000405586 6 1 -0.000319498 -0.000655404 0.000384947 7 1 -0.000741175 -0.000039996 0.000682078 8 1 -0.000779493 0.000070042 0.000014449 9 6 0.000778212 -0.000711713 0.000530176 10 7 -0.001005405 -0.000400670 0.000524666 11 1 -0.001410563 -0.000209326 0.000326534 12 6 -0.000667127 0.000037477 0.000246942 13 1 -0.000586850 0.000217730 0.000147326 14 1 -0.000851049 0.000049349 0.000383434 15 1 -0.000486104 0.000080519 0.000558349 16 8 -0.002085076 -0.000422695 0.000215111 17 1 0.008504985 0.001462098 0.000770916 18 6 0.000105268 -0.000489409 -0.000450422 19 1 -0.000375757 -0.000302330 -0.000690695 20 1 0.000445528 -0.000493889 -0.000596109 21 1 -0.000589439 -0.000339373 -0.000845857 22 8 0.004608670 -0.001392920 0.000088036 23 8 -0.000072775 -0.001143528 -0.000014588 24 1 0.000436700 0.000765431 0.000125556 25 7 0.000094019 0.000588653 -0.000127266 26 1 -0.000065249 0.000572353 -0.000073813 27 6 0.000083518 0.000451877 0.000087873 28 1 0.000079758 0.000463806 0.000126473 29 1 0.000087451 0.000270026 0.000024196 30 1 0.000057141 0.000473940 0.000164930 ------------------------------------------------------------------- Cartesian Forces: Max 0.008504985 RMS 0.001224055 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 = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 2.19843 # 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 6 0 -1.252966 -1.478449 -0.068840 2 8 0 -1.980105 0.693958 -1.524088 3 1 0 -1.073041 1.021494 -1.311240 4 1 0 -1.822908 0.057511 -2.223052 5 6 0 -2.704467 -1.832382 -0.138813 6 1 0 -2.943569 -2.071504 -1.172405 7 1 0 -2.876627 -2.719009 0.477640 8 1 0 -3.339687 -1.019851 0.203570 9 6 0 2.486852 -0.845815 0.048087 10 7 0 -0.795036 -0.757536 0.949550 11 1 0 0.195355 -0.496367 0.916687 12 6 0 -1.616334 -0.000220 1.869351 13 1 0 -0.964103 0.406892 2.641827 14 1 0 -2.116298 0.824261 1.352344 15 1 0 -2.361677 -0.633168 2.351631 16 8 0 -0.484129 -1.936864 -0.941580 17 1 0 0.853491 -1.644958 -0.847375 18 6 0 3.976012 -1.001427 0.169405 19 1 0 4.417303 -0.051623 0.468961 20 1 0 4.159894 -1.721219 0.971971 21 1 0 4.430127 -1.374151 -0.746127 22 8 0 1.921111 -1.583821 -0.852496 23 8 0 1.891277 -0.076365 0.804037 24 1 0 0.926584 2.089683 -1.792652 25 7 0 0.439769 1.835873 -0.941737 26 1 0 1.080478 1.296901 -0.367833 27 6 0 -0.005857 3.026226 -0.220379 28 1 0 -0.762458 3.546571 -0.811494 29 1 0 -0.477731 2.714922 0.714528 30 1 0 0.798740 3.730436 0.020524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.714006 0.000000 3 H 2.797436 0.987598 0.000000 4 H 2.706406 0.958294 1.524128 0.000000 5 C 1.495667 2.970872 3.490092 2.948371 0.000000 6 H 2.104212 2.949530 3.617290 2.625347 1.087502 7 H 2.115161 4.056970 4.521546 4.014115 1.093509 8 H 2.153817 2.787545 3.405793 3.057748 1.086710 9 C 3.794751 4.979592 4.243518 4.954604 5.287536 10 N 1.329110 3.103241 2.890226 3.433107 2.446580 11 H 2.008328 3.479494 2.979327 3.773344 3.362734 12 C 2.464505 3.482763 3.384557 4.098020 2.928067 13 H 3.314463 4.297616 4.002042 4.952440 3.971797 14 H 2.840349 2.882601 2.867397 3.668439 3.102780 15 H 2.793282 4.114372 4.220795 4.657793 2.785307 16 O 1.250171 3.081961 3.038972 2.722505 2.363313 17 H 2.251889 3.736005 3.322147 3.457456 3.632665 18 C 5.256094 6.420092 5.637150 6.361814 6.739012 19 H 5.871713 6.742030 5.870654 6.796991 7.366146 20 H 5.517361 7.054287 6.333966 7.011845 6.954541 21 H 5.724259 6.780366 6.028542 6.582660 7.175043 22 O 3.271083 4.567143 3.995379 4.311621 4.686907 23 O 3.551622 4.582702 3.803534 4.793366 5.009333 24 H 4.522558 3.235586 2.317603 3.445965 5.594846 25 N 3.822569 2.738411 1.757367 3.150246 4.897653 26 H 3.638259 3.326805 2.367173 3.661636 4.916367 27 C 4.676574 3.322166 2.519486 4.015675 5.558347 28 H 5.103231 3.182429 2.592725 3.910319 5.758215 29 H 4.335783 3.369395 2.706627 4.183385 5.134639 30 H 5.599104 4.396362 3.551834 5.039549 6.575924 6 7 8 9 10 6 H 0.000000 7 H 1.773806 0.000000 8 H 1.776567 1.782324 0.000000 9 C 5.699244 5.697392 5.831211 0.000000 10 N 3.293235 2.898810 2.664684 3.404587 0.000000 11 H 4.086344 3.817063 3.644049 2.475386 1.024775 12 C 3.912039 3.304091 2.604692 4.568169 1.447098 13 H 4.960755 4.255903 3.691082 4.495092 2.061135 14 H 3.929910 3.727999 2.493414 5.067467 2.100014 15 H 3.850486 2.850922 2.391693 5.372128 2.106101 16 O 2.473914 2.889633 3.210373 3.316106 2.250300 17 H 3.834743 4.101589 4.367836 2.026906 2.595014 18 C 7.129244 7.071334 7.315802 1.502176 4.840559 19 H 7.807461 7.766367 7.821688 2.129441 5.281833 20 H 7.428340 7.124084 7.571398 2.102133 5.047823 21 H 7.418855 7.529602 7.835653 2.164771 5.527917 22 O 4.899519 5.106487 5.395307 1.294514 3.362673 23 O 5.591300 5.461045 5.349178 1.232162 2.775148 24 H 5.716491 6.537749 5.644039 3.799988 4.311647 25 N 5.173759 5.810342 4.873518 3.515928 3.439111 26 H 5.309091 5.700968 5.023116 2.596557 3.077948 27 C 5.960147 6.460362 5.259742 4.612848 4.038365 28 H 6.037406 6.737142 5.340850 5.530819 4.650557 29 H 5.705326 5.944613 4.732905 4.680998 3.494836 30 H 7.006458 7.437245 6.302801 4.877761 4.852329 11 12 13 14 15 11 H 0.000000 12 C 2.106169 0.000000 13 H 2.266347 1.089891 0.000000 14 H 2.697702 1.094088 1.778908 0.000000 15 H 2.935335 1.090300 1.766111 1.784064 0.000000 16 O 2.447425 3.596361 4.308639 3.943333 4.008747 17 H 2.205520 4.023158 4.437146 4.444710 4.647006 18 C 3.886758 5.930141 5.700963 6.469059 6.712975 19 H 4.268853 6.194232 5.821608 6.650976 7.059547 20 H 4.149806 6.093598 5.794189 6.783416 6.754125 21 H 4.633438 6.729643 6.614232 7.217498 7.501584 22 O 2.700148 4.736007 4.949514 5.192384 5.432536 23 O 1.750784 3.666609 3.429899 4.143962 4.559900 24 H 3.816133 4.923859 5.105985 4.555373 5.949929 25 N 2.992127 3.937132 4.105457 3.580453 4.979009 26 H 2.376814 3.736349 3.745728 3.660843 4.792607 27 C 3.707029 4.014969 3.996419 3.431627 5.055322 28 H 4.499930 4.527225 4.671582 3.731762 5.480245 29 H 3.287292 3.162598 3.045987 2.581919 4.176010 30 H 4.362688 4.813370 4.585279 4.326319 5.870547 16 17 18 19 20 16 O 0.000000 17 H 1.372339 0.000000 18 C 4.690650 3.346358 0.000000 19 H 5.437629 4.119735 1.089312 0.000000 20 H 5.027438 3.774670 1.093629 1.762620 0.000000 21 H 4.950229 3.588302 1.087815 1.796019 1.773512 22 O 2.432644 1.069381 2.367717 3.213232 2.891316 23 O 3.485856 2.502927 2.367408 2.548274 2.807199 24 H 4.350577 3.853107 4.764834 4.678163 5.711428 25 N 3.884217 3.506602 4.667968 4.623147 5.491312 26 H 3.637914 2.989317 3.735647 3.695016 4.515188 27 C 5.037970 4.790778 5.677077 5.432558 6.427550 28 H 5.492036 5.437330 6.640750 6.435565 7.426972 29 H 4.937798 4.818739 5.826169 5.628093 6.422864 30 H 5.889795 5.445282 5.701557 5.253481 6.474808 21 22 23 24 25 21 H 0.000000 22 O 2.520007 0.000000 23 O 3.245461 2.239959 0.000000 24 H 5.036683 3.920154 3.516417 0.000000 25 N 5.124985 3.727821 2.968376 1.012652 0.000000 26 H 4.300904 3.039757 1.979023 1.637772 1.015069 27 C 6.270381 5.036398 3.778176 2.053923 1.461464 28 H 7.154070 5.790005 4.772622 2.436813 2.094947 29 H 6.552946 5.166159 3.662171 2.940915 2.087522 30 H 6.311223 5.501201 4.037234 2.448678 2.155034 26 27 28 29 30 26 H 0.000000 27 C 2.047542 0.000000 28 H 2.941814 1.092073 0.000000 29 H 2.368608 1.092532 1.761095 0.000000 30 H 2.480381 1.096048 1.778595 1.772650 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8768445 0.5822741 0.4563549 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 818.7419225661 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 818.7214093916 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.89D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000359 -0.001182 -0.000698 Rot= 1.000000 -0.000011 0.000112 0.000207 Ang= -0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 14652300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2186. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1375 737. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2186. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2187 1695. Error on total polarization charges = 0.00551 SCF Done: E(RwB97XD) = -649.933544084 A.U. after 14 cycles NFock= 14 Conv=0.74D-10 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 -0.000940091 -0.000412758 0.000229035 2 8 -0.001178582 0.001525424 -0.002237323 3 1 -0.001259680 0.000645448 -0.000955294 4 1 -0.000783070 -0.000383875 0.000376555 5 6 -0.000991105 -0.000232768 0.000350974 6 1 -0.000637895 -0.000664411 0.000405006 7 1 -0.000960192 0.000000164 0.000710024 8 1 -0.000941011 0.000023321 0.000030045 9 6 0.001400855 -0.000744624 0.000261755 10 7 -0.001134920 -0.000423207 0.000431771 11 1 -0.001341070 -0.000308308 0.000205943 12 6 -0.000799437 0.000028398 0.000305156 13 1 -0.000629772 0.000188383 0.000121965 14 1 -0.000885504 0.000044552 0.000374745 15 1 -0.000648575 0.000152175 0.000647112 16 8 -0.001321277 -0.000153822 0.000198726 17 1 0.006617347 0.000846430 0.000166238 18 6 0.000820327 -0.000266551 -0.000110312 19 1 0.000277460 -0.000109531 -0.000464202 20 1 0.000783795 -0.000526300 -0.000427892 21 1 -0.000373544 -0.000252195 -0.000690472 22 8 0.004325017 -0.001202192 0.000052290 23 8 -0.000017055 -0.001273012 -0.000301301 24 1 0.000375258 0.000752909 0.000116842 25 7 0.000057270 0.000564850 -0.000121279 26 1 -0.000046789 0.000513085 -0.000071209 27 6 0.000063352 0.000447474 0.000076928 28 1 0.000058833 0.000483960 0.000129313 29 1 0.000070366 0.000274035 0.000020757 30 1 0.000039691 0.000462945 0.000168108 ------------------------------------------------------------------- Cartesian Forces: Max 0.006617347 RMS 0.001056284 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 = 0.09979 NET REACTION COORDINATE UP TO THIS POINT = 2.29821 # 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 6 0 -1.257623 -1.481063 -0.068375 2 8 0 -1.987109 0.703482 -1.535370 3 1 0 -1.080060 1.025309 -1.316845 4 1 0 -1.827087 0.054158 -2.221972 5 6 0 -2.710104 -1.833674 -0.136845 6 1 0 -2.947787 -2.075405 -1.170114 7 1 0 -2.882470 -2.718863 0.481721 8 1 0 -3.345131 -1.019900 0.203633 9 6 0 2.495553 -0.848849 0.050585 10 7 0 -0.801203 -0.759333 0.952143 11 1 0 0.187811 -0.498393 0.917736 12 6 0 -1.621114 -0.000075 1.871178 13 1 0 -0.967870 0.407914 2.642512 14 1 0 -2.121513 0.824431 1.354469 15 1 0 -2.365774 -0.632218 2.355507 16 8 0 -0.488417 -1.936423 -0.939756 17 1 0 0.888148 -1.641442 -0.847138 18 6 0 3.981901 -1.002640 0.169261 19 1 0 4.420686 -0.051854 0.466956 20 1 0 4.165588 -1.724126 0.969977 21 1 0 4.429200 -1.375281 -0.749578 22 8 0 1.939879 -1.592443 -0.854477 23 8 0 1.891820 -0.083865 0.801895 24 1 0 0.928587 2.093984 -1.791974 25 7 0 0.440085 1.838990 -0.942306 26 1 0 1.080146 1.299723 -0.368315 27 6 0 -0.005539 3.028795 -0.219932 28 1 0 -0.762154 3.549425 -0.810736 29 1 0 -0.477375 2.716556 0.714660 30 1 0 0.798929 3.733081 0.021500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.730653 0.000000 3 H 2.805728 0.986947 0.000000 4 H 2.705398 0.958463 1.523299 0.000000 5 C 1.496237 2.985926 3.496173 2.948115 0.000000 6 H 2.103266 2.962858 3.622756 2.626292 1.087461 7 H 2.115392 4.072195 4.527952 4.014154 1.093569 8 H 2.155075 2.799714 3.409586 3.056406 1.086928 9 C 3.807909 5.001925 4.262317 4.966403 5.301309 10 N 1.330665 3.119924 2.900175 3.433542 2.446223 11 H 2.006822 3.491778 2.987059 3.771326 3.360510 12 C 2.467249 3.497645 3.392292 4.098689 2.929188 13 H 3.316791 4.310558 4.008775 4.952435 3.973024 14 H 2.843606 2.895491 2.874178 3.670278 3.104187 15 H 2.797095 4.131151 4.229259 4.659894 2.788168 16 O 1.248333 3.093531 3.043697 2.720024 2.364554 17 H 2.288346 3.773518 3.347541 3.483924 3.672722 18 C 5.266685 6.437834 5.651950 6.370178 6.750352 19 H 5.879830 6.755715 5.882213 6.802664 7.374796 20 H 5.527067 7.072888 6.348683 7.018760 6.965070 21 H 5.728454 6.790269 6.036271 6.584252 7.180197 22 O 3.294598 4.599579 4.023238 4.332594 4.711213 23 O 3.553663 4.596610 3.814630 4.795112 5.012062 24 H 4.531145 3.240467 2.324323 3.455363 5.604108 25 N 3.829977 2.744517 1.764425 3.156460 4.905193 26 H 3.645258 3.335503 2.375185 3.665990 4.923185 27 C 4.682895 3.326271 2.524236 4.021774 5.564636 28 H 5.109051 3.181981 2.593911 3.916959 5.764234 29 H 4.340730 3.375559 2.711191 4.187350 5.139527 30 H 5.605781 4.400491 3.557218 5.046148 6.582336 6 7 8 9 10 6 H 0.000000 7 H 1.773940 0.000000 8 H 1.777400 1.782656 0.000000 9 C 5.711786 5.710163 5.845192 0.000000 10 N 3.292999 2.897020 2.664532 3.418979 0.000000 11 H 4.083878 3.814082 3.641921 2.490069 1.023436 12 C 3.913632 3.303546 2.606336 4.580603 1.446843 13 H 4.962163 4.255755 3.692987 4.504758 2.060969 14 H 3.932594 3.727690 2.494638 5.081071 2.100808 15 H 3.853769 2.851690 2.395830 5.384431 2.105582 16 O 2.474041 2.892110 3.210633 3.326811 2.250035 17 H 3.873891 4.140563 4.405801 2.004461 2.620961 18 C 7.139000 7.082559 7.327132 1.498988 4.852853 19 H 7.814675 7.774911 7.830348 2.124783 5.291885 20 H 7.436632 7.134635 7.582487 2.097715 5.059660 21 H 7.422059 7.535372 7.840608 2.157865 5.534651 22 O 4.921601 5.129259 5.420215 1.296473 3.386956 23 O 5.592571 5.462561 5.353478 1.230512 2.780504 24 H 5.726849 6.546552 5.651848 3.809288 4.320159 25 N 5.181897 5.817323 4.879988 3.526367 3.446885 26 H 5.315884 5.707357 5.029001 2.606764 3.085903 27 C 5.967623 6.465649 5.265378 4.622204 4.044348 28 H 6.045234 6.742227 5.345974 5.540699 4.655606 29 H 5.711234 5.948321 4.737750 4.689500 3.499010 30 H 7.014010 7.442586 6.308504 4.886047 4.858837 11 12 13 14 15 11 H 0.000000 12 C 2.104657 0.000000 13 H 2.265357 1.090018 0.000000 14 H 2.696957 1.094165 1.778604 0.000000 15 H 2.933580 1.090274 1.765894 1.784255 0.000000 16 O 2.444482 3.596359 4.307951 3.943702 4.010509 17 H 2.216262 4.047188 4.452227 4.470533 4.675840 18 C 3.899949 5.940996 5.710242 6.480322 6.723828 19 H 4.280167 6.203053 5.829320 6.660024 7.068203 20 H 4.162675 6.104952 5.804771 6.794897 6.765401 21 H 4.640932 6.735418 6.619247 7.223406 7.507688 22 O 2.721659 4.758729 4.968437 5.216860 5.455702 23 O 1.757527 3.673022 3.436211 4.151769 4.565250 24 H 3.822526 4.929985 5.109213 4.562345 5.957063 25 N 2.997793 3.942892 4.108679 3.586962 4.985508 26 H 2.383991 3.741873 3.748970 3.666676 4.798539 27 C 3.711163 4.019561 3.998585 3.437340 5.060297 28 H 4.502764 4.530941 4.672936 3.736518 5.484782 29 H 3.289318 3.166348 3.047463 2.587023 4.180038 30 H 4.368304 4.818129 4.587812 4.331978 5.875267 16 17 18 19 20 16 O 0.000000 17 H 1.410859 0.000000 18 C 4.699533 3.318500 0.000000 19 H 5.443320 4.090533 1.088645 0.000000 20 H 5.035069 3.748381 1.093357 1.764823 0.000000 21 H 4.953182 3.552381 1.087752 1.797633 1.774276 22 O 2.454020 1.052897 2.359187 3.205308 2.880930 23 O 3.482937 2.480467 2.369137 2.551151 2.808688 24 H 4.356416 3.853280 4.770561 4.679972 5.717038 25 N 3.887913 3.510445 4.674923 4.626715 5.498364 26 H 3.641370 2.986066 3.742999 3.699141 4.522681 27 C 5.040308 4.796163 5.683627 5.436330 6.434629 28 H 5.494189 5.447011 6.647387 6.439219 7.433971 29 H 4.938363 4.826595 5.832240 5.631736 6.429771 30 H 5.892754 5.444997 5.707906 5.257498 6.481906 21 22 23 24 25 21 H 0.000000 22 O 2.500977 0.000000 23 O 3.242394 2.240912 0.000000 24 H 5.037527 3.935907 3.521222 0.000000 25 N 5.126570 3.745909 2.974415 1.012716 0.000000 26 H 4.303158 3.056161 1.985579 1.637262 1.014866 27 C 6.272425 5.054022 3.785863 2.053724 1.461520 28 H 7.155881 5.808761 4.779640 2.437159 2.094822 29 H 6.554510 5.183896 3.669204 2.940670 2.087436 30 H 6.314173 5.516367 4.046295 2.447884 2.155289 26 27 28 29 30 26 H 0.000000 27 C 2.047052 0.000000 28 H 2.941253 1.092049 0.000000 29 H 2.367725 1.092512 1.761136 0.000000 30 H 2.480377 1.096120 1.778574 1.772779 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8740810 0.5791711 0.4541921 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 817.4630585144 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 817.4426050711 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.90D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000497 -0.001110 -0.000934 Rot= 1.000000 -0.000030 0.000140 0.000178 Ang= -0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 14758572. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2203. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1421 997. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2203. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 1932 344. Error on total polarization charges = 0.00551 SCF Done: E(RwB97XD) = -649.934454932 A.U. after 14 cycles NFock= 14 Conv=0.65D-10 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 -0.000791072 -0.000356622 0.000231997 2 8 -0.001035607 0.001307944 -0.002220710 3 1 -0.001174107 0.000679417 -0.000932012 4 1 -0.000796225 -0.000301634 0.000535974 5 6 -0.000889013 -0.000239071 0.000282200 6 1 -0.000829989 -0.000673871 0.000385025 7 1 -0.001043150 0.000060284 0.000682290 8 1 -0.000906648 -0.000043010 -0.000013931 9 6 0.001444852 -0.000670877 0.000152153 10 7 -0.001077967 -0.000316579 0.000360608 11 1 -0.001168317 -0.000346722 0.000152950 12 6 -0.000850628 0.000014460 0.000321117 13 1 -0.000667139 0.000160809 0.000110772 14 1 -0.000908264 0.000017177 0.000352958 15 1 -0.000751629 0.000181872 0.000673803 16 8 -0.000681297 0.000144979 0.000333701 17 1 0.004953753 0.000245308 -0.000254844 18 6 0.001226145 -0.000148185 0.000053107 19 1 0.000871852 -0.000008123 -0.000232354 20 1 0.001183047 -0.000459466 -0.000267760 21 1 0.000080458 -0.000122248 -0.000456878 22 8 0.003159144 -0.001127734 -0.000101611 23 8 0.000211309 -0.001311395 -0.000494462 24 1 0.000301449 0.000713727 0.000120080 25 7 0.000025099 0.000518030 -0.000099244 26 1 -0.000051815 0.000432093 -0.000076121 27 6 0.000044356 0.000430190 0.000075947 28 1 0.000046336 0.000493270 0.000132347 29 1 0.000049721 0.000286024 0.000025987 30 1 0.000025346 0.000439953 0.000166913 ------------------------------------------------------------------- Cartesian Forces: Max 0.004953753 RMS 0.000883521 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 = 0.09982 NET REACTION COORDINATE UP TO THIS POINT = 2.39803 # 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 6 0 -1.262307 -1.483427 -0.067435 2 8 0 -1.994571 0.713748 -1.547798 3 1 0 -1.087658 1.030018 -1.323346 4 1 0 -1.831921 0.050316 -2.220368 5 6 0 -2.715913 -1.835230 -0.135043 6 1 0 -2.953597 -2.080047 -1.167582 7 1 0 -2.889558 -2.718331 0.486300 8 1 0 -3.350983 -1.020257 0.203345 9 6 0 2.505507 -0.852850 0.051933 10 7 0 -0.807979 -0.760778 0.954776 11 1 0 0.180178 -0.500793 0.918808 12 6 0 -1.626925 0.000032 1.873345 13 1 0 -0.972567 0.408994 2.643317 14 1 0 -2.127793 0.824438 1.356806 15 1 0 -2.371051 -0.631022 2.360024 16 8 0 -0.491619 -1.935201 -0.937596 17 1 0 0.917315 -1.640599 -0.848772 18 6 0 3.990423 -1.003595 0.169686 19 1 0 4.427697 -0.051956 0.465846 20 1 0 4.174707 -1.726925 0.968453 21 1 0 4.431516 -1.375835 -0.752212 22 8 0 1.958300 -1.601182 -0.856774 23 8 0 1.893672 -0.092152 0.798858 24 1 0 0.930438 2.098723 -1.791158 25 7 0 0.440188 1.842360 -0.942819 26 1 0 1.079656 1.302478 -0.368906 27 6 0 -0.005280 3.031684 -0.219385 28 1 0 -0.761847 3.552809 -0.809820 29 1 0 -0.477111 2.718571 0.714882 30 1 0 0.799084 3.736007 0.022636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.748684 0.000000 3 H 2.815176 0.986355 0.000000 4 H 2.704061 0.958618 1.522626 0.000000 5 C 1.497099 3.002249 3.503273 2.947084 0.000000 6 H 2.103982 2.978185 3.630219 2.627729 1.087459 7 H 2.116496 4.088731 4.535612 4.013733 1.093658 8 H 2.156483 2.813028 3.414242 3.054187 1.087199 9 C 3.822081 5.026338 4.283389 4.979191 5.316320 10 N 1.331747 3.137690 2.911186 3.433346 2.445887 11 H 2.004746 3.505536 2.996338 3.769176 3.358372 12 C 2.469863 3.514082 3.401545 4.099151 2.930478 13 H 3.318642 4.324674 4.016631 4.952026 3.974302 14 H 2.846712 2.909763 2.882248 3.671917 3.105693 15 H 2.801511 4.149845 4.239500 4.662067 2.791846 16 O 1.247093 3.106146 3.049031 2.717387 2.366763 17 H 2.320763 3.809286 3.373030 3.506959 3.707780 18 C 5.279927 6.459038 5.670241 6.381439 6.764570 19 H 5.891490 6.773965 5.898392 6.812417 7.387307 20 H 5.540169 7.095660 6.367539 7.028992 6.979260 21 H 5.735862 6.803963 6.047777 6.589387 7.188719 22 O 3.318016 4.632667 4.052008 4.353459 4.735393 23 O 3.556166 4.612451 3.827708 4.797506 5.015852 24 H 4.539951 3.245467 2.331028 3.465663 5.613785 25 N 3.837401 2.750966 1.771726 3.163231 4.913058 26 H 3.651978 3.344737 2.383788 3.670572 4.930137 27 C 4.689290 3.330884 2.529217 4.028536 5.571490 28 H 5.115200 3.181900 2.595060 3.924558 5.771019 29 H 4.345727 3.382561 2.716313 4.191753 5.145067 30 H 5.612480 4.405090 3.562842 5.053471 6.589290 6 7 8 9 10 6 H 0.000000 7 H 1.773932 0.000000 8 H 1.777783 1.782255 0.000000 9 C 5.726696 5.724982 5.860839 0.000000 10 N 3.293713 2.895592 2.664366 3.435520 0.000000 11 H 4.082598 3.811537 3.640169 2.506506 1.022419 12 C 3.915868 3.302670 2.608116 4.595862 1.446815 13 H 4.964147 4.255318 3.695008 4.517137 2.060735 14 H 3.935799 3.726832 2.495910 5.097398 2.101534 15 H 3.857854 2.852464 2.400632 5.399751 2.105885 16 O 2.476935 2.896702 3.211671 3.336678 2.249539 17 H 3.908799 4.175668 4.439611 1.988510 2.646414 18 C 7.153072 7.097513 7.341502 1.497185 4.868263 19 H 7.827180 7.787952 7.843111 2.123104 5.306015 20 H 7.449835 7.149768 7.597419 2.095291 5.075508 21 H 7.430231 7.545484 7.849001 2.151667 5.544764 22 O 4.944962 5.153018 5.445165 1.298146 3.411787 23 O 5.595948 5.465693 5.359331 1.229187 2.787524 24 H 5.739050 6.556157 5.660092 3.819635 4.328856 25 N 5.191683 5.824903 4.886844 3.538252 3.454723 26 H 5.324142 5.714276 5.035190 2.618319 3.093918 27 C 5.976742 6.471455 5.271685 4.633279 4.050401 28 H 6.054818 6.747909 5.351921 5.552301 4.660789 29 H 5.718688 5.952483 4.743380 4.700060 3.503269 30 H 7.023227 7.448459 6.314884 4.895952 4.865451 11 12 13 14 15 11 H 0.000000 12 C 2.104184 0.000000 13 H 2.265053 1.090088 0.000000 14 H 2.697185 1.094224 1.778272 0.000000 15 H 2.933058 1.090325 1.765685 1.784372 0.000000 16 O 2.440302 3.596587 4.306913 3.944230 4.013408 17 H 2.228647 4.071210 4.468464 4.495960 4.704143 18 C 3.915604 5.955192 5.722370 6.494884 6.738304 19 H 4.295120 6.216286 5.840951 6.673555 7.081399 20 H 4.178771 6.120469 5.819085 6.810417 6.781181 21 H 4.651008 6.744721 6.627167 7.232820 7.517691 22 O 2.743222 4.782392 4.988128 5.242111 5.480171 23 O 1.765627 3.682069 3.445070 4.162166 4.573345 24 H 3.829398 4.936921 5.112844 4.570148 5.965202 25 N 3.003935 3.949419 4.112272 3.594296 4.992940 26 H 2.391455 3.748285 3.752789 3.673464 4.805503 27 C 3.715948 4.024943 4.001151 3.444035 5.066126 28 H 4.506357 4.535412 4.674626 3.742203 5.490162 29 H 3.292100 3.170894 3.049341 2.593175 4.184886 30 H 4.374545 4.823708 4.590831 4.338646 5.880823 16 17 18 19 20 16 O 0.000000 17 H 1.442142 0.000000 18 C 4.709847 3.299549 0.000000 19 H 5.451233 4.071215 1.088364 0.000000 20 H 5.044898 3.731000 1.093250 1.766958 0.000000 21 H 4.958277 3.525483 1.087668 1.798982 1.774796 22 O 2.473905 1.041762 2.353774 3.201148 2.873973 23 O 3.478753 2.462853 2.371275 2.556129 2.811470 24 H 4.361578 3.856267 4.778368 4.685116 5.725060 25 N 3.890792 3.516745 4.684154 4.633897 5.508120 26 H 3.643471 2.986357 3.752415 3.706843 4.532676 27 C 5.042054 4.803909 5.692144 5.443314 6.444192 28 H 5.496144 5.458258 6.656149 6.446164 7.443615 29 H 4.938471 4.836507 5.840430 5.638704 6.439421 30 H 5.894961 5.448047 5.715776 5.264212 6.490996 21 22 23 24 25 21 H 0.000000 22 O 2.485661 0.000000 23 O 3.239492 2.241086 0.000000 24 H 5.040785 3.952072 3.526462 0.000000 25 N 5.130674 3.764313 2.981341 1.012791 0.000000 26 H 4.307580 3.072665 1.992809 1.636787 1.014775 27 C 6.276567 5.072018 3.794890 2.053400 1.461606 28 H 7.160019 5.827952 4.788044 2.437461 2.094806 29 H 6.558288 5.202076 3.678020 2.940347 2.087380 30 H 6.318693 5.531973 4.056531 2.446998 2.155645 26 27 28 29 30 26 H 0.000000 27 C 2.046851 0.000000 28 H 2.941008 1.092052 0.000000 29 H 2.367159 1.092483 1.761177 0.000000 30 H 2.480743 1.096196 1.778497 1.772866 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8712022 0.5756731 0.4517861 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 816.0300696767 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 816.0096847100 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.92D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000866 -0.001004 -0.001160 Rot= 1.000000 -0.000043 0.000133 0.000181 Ang= -0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 14878587. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2225. Iteration 1 A*A^-1 deviation from orthogonality is 4.57D-15 for 2225 406. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2202. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2206 1568. Error on total polarization charges = 0.00551 SCF Done: E(RwB97XD) = -649.935224066 A.U. after 14 cycles NFock= 14 Conv=0.61D-10 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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= 2.2705, EpsInf= 2.2374) 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845792822. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 1.05D-01 5.53D-02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 1.72D-02 5.26D-02. 87 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 3.82D-04 2.83D-03. 87 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 3.70D-06 3.37D-04. 87 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 2.74D-08 2.29D-05. 87 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.46D-10 1.20D-06. 78 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 6.80D-13 8.23D-08. 13 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.01D-15 6.69D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 613 with 93 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. D2PCM: C-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 6 -0.000694116 -0.000271930 0.000170354 2 8 -0.000875261 0.001047093 -0.002134460 3 1 -0.001067635 0.000710743 -0.000917838 4 1 -0.000794149 -0.000191704 0.000649811 5 6 -0.000764736 -0.000238512 0.000232863 6 1 -0.000855661 -0.000670085 0.000351170 7 1 -0.001001926 0.000106906 0.000633488 8 1 -0.000779486 -0.000060709 -0.000076779 9 6 0.001353090 -0.000613140 0.000085292 10 7 -0.000956142 -0.000196955 0.000320812 11 1 -0.000983345 -0.000312591 0.000166962 12 6 -0.000835480 0.000007933 0.000305309 13 1 -0.000696096 0.000149489 0.000117238 14 1 -0.000913334 -0.000015190 0.000321290 15 1 -0.000766630 0.000165340 0.000623519 16 8 -0.000300980 0.000273446 0.000388311 17 1 0.003528708 -0.000135489 -0.000389066 18 6 0.001273796 -0.000133576 0.000066062 19 1 0.001130820 -0.000031944 -0.000095879 20 1 0.001443968 -0.000346111 -0.000187953 21 1 0.000571285 -0.000025887 -0.000276420 22 8 0.002365148 -0.001087597 -0.000231997 23 8 0.000369509 -0.001197007 -0.000511765 24 1 0.000227017 0.000653891 0.000124254 25 7 -0.000012122 0.000467119 -0.000076010 26 1 -0.000081782 0.000353913 -0.000079827 27 6 0.000027830 0.000404615 0.000083439 28 1 0.000042476 0.000486465 0.000135023 29 1 0.000025793 0.000297106 0.000039371 30 1 0.000019442 0.000404366 0.000163428 ------------------------------------------------------------------- Cartesian Forces: Max 0.003528708 RMS 0.000752577 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 = 0.09985 NET REACTION COORDINATE UP TO THIS POINT = 2.49789 # 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 6 0 -1.266891 -1.485210 -0.066289 2 8 0 -2.002032 0.724100 -1.561011 3 1 0 -1.095543 1.035679 -1.330774 4 1 0 -1.837291 0.046142 -2.218015 5 6 0 -2.721545 -1.836927 -0.133467 6 1 0 -2.960154 -2.085383 -1.164956 7 1 0 -2.897122 -2.717379 0.491232 8 1 0 -3.356693 -1.020664 0.202465 9 6 0 2.515805 -0.857769 0.052223 10 7 0 -0.814996 -0.761646 0.957416 11 1 0 0.172732 -0.503125 0.920259 12 6 0 -1.633496 0.000142 1.875696 13 1 0 -0.978232 0.410215 2.644336 14 1 0 -2.135087 0.824220 1.359253 15 1 0 -2.377094 -0.629898 2.364695 16 8 0 -0.493688 -1.933195 -0.934915 17 1 0 0.941535 -1.642176 -0.851374 18 6 0 4.000406 -1.004709 0.170038 19 1 0 4.436797 -0.052419 0.465334 20 1 0 4.186701 -1.729363 0.967103 21 1 0 4.437664 -1.375857 -0.754046 22 8 0 1.975063 -1.610148 -0.859272 23 8 0 1.896836 -0.100805 0.795289 24 1 0 0.931988 2.103701 -1.790188 25 7 0 0.439935 1.845894 -0.943245 26 1 0 1.078781 1.305036 -0.369581 27 6 0 -0.005108 3.034824 -0.218681 28 1 0 -0.761512 3.556664 -0.808725 29 1 0 -0.477003 2.720981 0.715268 30 1 0 0.799247 3.739072 0.023932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.766890 0.000000 3 H 2.825449 0.985806 0.000000 4 H 2.701910 0.958343 1.522028 0.000000 5 C 1.498078 3.019013 3.511309 2.945029 0.000000 6 H 2.105806 2.994671 3.639409 2.629288 1.087489 7 H 2.118189 4.105687 4.544319 4.012519 1.093742 8 H 2.157615 2.826510 3.419382 3.050472 1.087450 9 C 3.836212 5.051306 4.305770 4.992041 5.331329 10 N 1.332564 3.155784 2.923166 3.432342 2.445646 11 H 2.002569 3.520282 3.007256 3.767048 3.356517 12 C 2.472241 3.531415 3.412211 4.099038 2.931793 13 H 3.320157 4.339543 4.025726 4.951059 3.975547 14 H 2.849456 2.925008 2.891645 3.673000 3.107064 15 H 2.806027 4.169551 4.251237 4.663652 2.795779 16 O 1.246213 3.119025 3.055020 2.714662 2.369585 17 H 2.349073 3.842842 3.398590 3.527038 3.737844 18 C 5.294445 6.481865 5.690721 6.394199 6.780068 19 H 5.904877 6.794673 5.917495 6.824533 7.401682 20 H 5.556004 7.121184 6.389663 7.041724 6.996191 21 H 5.746905 6.821341 6.063373 6.598511 7.200832 22 O 3.339865 4.664594 4.080605 4.373045 4.757767 23 O 3.559221 4.629664 3.842664 4.800551 5.020572 24 H 4.548316 3.250276 2.337224 3.476419 5.623307 25 N 3.844289 2.757400 1.778853 3.170158 4.920758 26 H 3.657818 3.353864 2.392515 3.674914 4.936614 27 C 4.695319 3.336015 2.534241 4.035646 5.578552 28 H 5.121241 3.182490 2.596051 3.932831 5.778281 29 H 4.350494 3.390383 2.721971 4.196343 5.151005 30 H 5.618735 4.410132 3.568444 5.061165 6.596402 6 7 8 9 10 6 H 0.000000 7 H 1.773795 0.000000 8 H 1.777838 1.781413 0.000000 9 C 5.742360 5.740267 5.876678 0.000000 10 N 3.295216 2.894385 2.664069 3.452949 0.000000 11 H 4.082480 3.809329 3.638670 2.523737 1.021676 12 C 3.918545 3.301274 2.609819 4.612783 1.446893 13 H 4.966561 4.254390 3.696921 4.531570 2.060485 14 H 3.939309 3.725195 2.496814 5.115487 2.102161 15 H 3.862231 2.852695 2.405733 5.416633 2.106642 16 O 2.481841 2.902643 3.212965 3.344851 2.248708 17 H 3.939282 4.206417 4.468962 1.977399 2.670667 18 C 7.169342 7.114232 7.357188 1.496499 4.885401 19 H 7.842555 7.803144 7.857804 2.123548 5.322263 20 H 7.466590 7.168206 7.615098 2.094893 5.094462 21 H 7.443117 7.559728 7.860857 2.147563 5.558489 22 O 4.967460 5.175714 5.468309 1.299731 3.435804 23 O 5.601023 5.470003 5.366297 1.228114 2.795895 24 H 5.752227 6.565803 5.667902 3.830569 4.337222 25 N 5.202374 5.832420 4.893280 3.551054 3.462171 26 H 5.332969 5.720894 5.040789 2.630719 3.101369 27 C 5.987006 6.477310 5.278017 4.645500 4.056144 28 H 6.065775 6.753838 5.358116 5.565003 4.665824 29 H 5.727340 5.956755 4.749262 4.712111 3.507359 30 H 7.033550 7.454346 6.321297 4.906967 4.871718 11 12 13 14 15 11 H 0.000000 12 C 2.104424 0.000000 13 H 2.265248 1.090109 0.000000 14 H 2.698257 1.094263 1.777963 0.000000 15 H 2.933271 1.090416 1.765460 1.784360 0.000000 16 O 2.435341 3.596733 4.305507 3.944710 4.016619 17 H 2.242137 4.094497 4.485287 4.520573 4.730867 18 C 3.932620 5.971586 5.736810 6.511795 6.754961 19 H 4.311883 6.232202 5.855307 6.690085 7.097194 20 H 4.197356 6.139334 5.836731 6.829317 6.800403 21 H 4.664183 6.757803 6.638597 7.246201 7.531528 22 O 2.764169 4.805704 5.007902 5.267004 5.504192 23 O 1.774827 3.693334 3.456317 4.174940 4.583606 24 H 3.836474 4.944227 5.116819 4.578537 5.973746 25 N 3.010304 3.956304 4.116200 3.602228 5.000766 26 H 2.398762 3.755058 3.757087 3.680896 4.812827 27 C 3.721007 4.030801 4.004049 3.451587 5.072508 28 H 4.510442 4.540410 4.676617 3.748745 5.496181 29 H 3.295306 3.176009 3.051586 2.600320 4.190387 30 H 4.380886 4.829789 4.594262 4.346235 5.886953 16 17 18 19 20 16 O 0.000000 17 H 1.466811 0.000000 18 C 4.720157 3.287299 0.000000 19 H 5.459642 4.059298 1.088344 0.000000 20 H 5.056210 3.720963 1.093226 1.768180 0.000000 21 H 4.966041 3.507608 1.087602 1.799549 1.774909 22 O 2.490946 1.034054 2.351180 3.200193 2.870749 23 O 3.473594 2.449474 2.373391 2.561760 2.815174 24 H 4.365841 3.861742 4.787471 4.692538 5.734823 25 N 3.892715 3.525148 4.694921 4.643554 5.519977 26 H 3.643954 2.989485 3.763244 3.716994 4.544609 27 C 5.043105 4.813601 5.702023 5.452474 6.455604 28 H 5.497836 5.470843 6.666331 6.455318 7.455231 29 H 4.938091 4.848068 5.850234 5.647978 6.451289 30 H 5.896243 5.453828 5.724703 5.272762 6.501400 21 22 23 24 25 21 H 0.000000 22 O 2.475958 0.000000 23 O 3.237592 2.240939 0.000000 24 H 5.046848 3.968285 3.532063 0.000000 25 N 5.137832 3.782578 2.989096 1.012864 0.000000 26 H 4.314754 3.088919 2.000631 1.636318 1.014761 27 C 6.283227 5.089911 3.804956 2.052991 1.461715 28 H 7.166882 5.846995 4.797578 2.437686 2.094829 29 H 6.564825 5.220200 3.688359 2.940000 2.087395 30 H 6.325017 5.547680 4.067475 2.446036 2.156076 26 27 28 29 30 26 H 0.000000 27 C 2.046888 0.000000 28 H 2.940978 1.092070 0.000000 29 H 2.366910 1.092448 1.761212 0.000000 30 H 2.481435 1.096273 1.778359 1.772926 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8683121 0.5720362 0.4493012 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 814.5410525271 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 814.5207417026 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.94D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001040 -0.000914 -0.001346 Rot= 1.000000 -0.000046 0.000113 0.000196 Ang= -0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 14945472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2215. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2230 1569. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2215. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2206 1714. Error on total polarization charges = 0.00550 SCF Done: E(RwB97XD) = -649.935882831 A.U. after 14 cycles NFock= 14 Conv=0.66D-10 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 -0.000552492 -0.000108816 0.000110481 2 8 -0.000803165 0.000996901 -0.001644223 3 1 -0.000923572 0.000714844 -0.000911262 4 1 -0.000682570 -0.000366177 0.000436488 5 6 -0.000632423 -0.000203075 0.000173361 6 1 -0.000765107 -0.000652404 0.000310212 7 1 -0.000872353 0.000143513 0.000585901 8 1 -0.000641760 -0.000036509 -0.000143474 9 6 0.001201529 -0.000634309 -0.000033347 10 7 -0.000819183 -0.000079562 0.000296079 11 1 -0.000831461 -0.000247146 0.000201696 12 6 -0.000797337 0.000014347 0.000280250 13 1 -0.000713963 0.000154736 0.000134051 14 1 -0.000901758 -0.000036373 0.000286078 15 1 -0.000728819 0.000114316 0.000533740 16 8 -0.000265945 0.000226660 0.000304105 17 1 0.002433249 -0.000277359 -0.000303515 18 6 0.001210585 -0.000149077 0.000020533 19 1 0.001104027 -0.000079583 -0.000042910 20 1 0.001511417 -0.000265189 -0.000161257 21 1 0.000911449 0.000018046 -0.000182592 22 8 0.002066942 -0.001014096 -0.000241181 23 8 0.000437882 -0.001032117 -0.000446053 24 1 0.000160486 0.000585351 0.000122743 25 7 -0.000053575 0.000419744 -0.000050023 26 1 -0.000132127 0.000283482 -0.000081868 27 6 0.000014183 0.000376553 0.000092414 28 1 0.000041475 0.000472740 0.000138198 29 1 0.000002492 0.000302252 0.000055521 30 1 0.000021889 0.000358308 0.000159852 ------------------------------------------------------------------- Cartesian Forces: Max 0.002433249 RMS 0.000646213 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 = 0.09989 NET REACTION COORDINATE UP TO THIS POINT = 2.59777 # 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 6 0 -1.271304 -1.486163 -0.065287 2 8 0 -2.009393 0.733722 -1.573578 3 1 0 -1.103405 1.042091 -1.339069 4 1 0 -1.842893 0.041523 -2.215457 5 6 0 -2.726859 -1.838420 -0.132105 6 1 0 -2.966644 -2.091292 -1.162310 7 1 0 -2.904417 -2.715842 0.496494 8 1 0 -3.362167 -1.020787 0.200850 9 6 0 2.526293 -0.863518 0.051737 10 7 0 -0.821944 -0.761797 0.959913 11 1 0 0.165605 -0.505090 0.922242 12 6 0 -1.640629 0.000297 1.878072 13 1 0 -0.984892 0.411681 2.645622 14 1 0 -2.143335 0.823801 1.361738 15 1 0 -2.383553 -0.629147 2.369139 16 8 0 -0.495607 -1.930990 -0.932363 17 1 0 0.962208 -1.645007 -0.853615 18 6 0 4.011250 -1.006178 0.169974 19 1 0 4.446475 -0.053223 0.465038 20 1 0 4.200553 -1.731604 0.965652 21 1 0 4.447032 -1.375587 -0.755493 22 8 0 1.990530 -1.619646 -0.861635 23 8 0 1.901117 -0.109672 0.791423 24 1 0 0.933221 2.108828 -1.789078 25 7 0 0.439238 1.849582 -0.943609 26 1 0 1.077287 1.307325 -0.370329 27 6 0 -0.005036 3.038188 -0.217794 28 1 0 -0.761132 3.560993 -0.807423 29 1 0 -0.477082 2.723774 0.715847 30 1 0 0.799484 3.742161 0.025403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.783453 0.000000 3 H 2.835980 0.985343 0.000000 4 H 2.698847 0.958577 1.521852 0.000000 5 C 1.499063 3.034553 3.519902 2.942097 0.000000 6 H 2.108036 3.011009 3.649794 2.630748 1.087549 7 H 2.120086 4.121378 4.553570 4.010558 1.093862 8 H 2.158498 2.838467 3.424737 3.045527 1.087658 9 C 3.850081 5.075950 4.329017 5.004903 5.346012 10 N 1.333291 3.172569 2.935737 3.430837 2.445470 11 H 2.000607 3.534741 3.019550 3.765370 3.354962 12 C 2.474390 3.547928 3.424025 4.098731 2.932847 13 H 3.321577 4.353730 4.035992 4.950079 3.976578 14 H 2.851801 2.939751 2.902320 3.674037 3.107972 15 H 2.810338 4.188367 4.264108 4.664829 2.799361 16 O 1.245551 3.131037 3.061705 2.711516 2.372229 17 H 2.373872 3.873901 3.423874 3.545079 3.763934 18 C 5.309530 6.505027 5.712470 6.407726 6.796028 19 H 5.918408 6.815678 5.937649 6.837410 7.416214 20 H 5.573536 7.147654 6.413821 7.055968 7.014665 21 H 5.760901 6.841336 6.082194 6.610814 7.215785 22 O 3.360291 4.695167 4.109163 4.391748 4.778477 23 O 3.562715 4.647218 3.859107 4.804352 5.025897 24 H 4.555804 3.255201 2.342708 3.487457 5.632274 25 N 3.850272 2.763656 1.785546 3.177231 4.927886 26 H 3.662309 3.362206 2.400880 3.678887 4.942063 27 C 4.700686 3.341581 2.539306 4.043313 5.585424 28 H 5.126873 3.184119 2.597050 3.942009 5.785654 29 H 4.354829 3.398493 2.728190 4.201482 5.156950 30 H 5.624212 4.415567 3.573954 5.069352 6.603240 6 7 8 9 10 6 H 0.000000 7 H 1.773574 0.000000 8 H 1.777814 1.780492 0.000000 9 C 5.757924 5.755131 5.892447 0.000000 10 N 3.297139 2.893051 2.663830 3.470709 0.000000 11 H 4.083183 3.807062 3.637517 2.541475 1.021063 12 C 3.921350 3.298989 2.611395 4.630865 1.447083 13 H 4.969161 4.252614 3.698691 4.547834 2.060393 14 H 3.942895 3.722495 2.497142 5.135033 2.102774 15 H 3.866393 2.851735 2.410922 5.434323 2.107638 16 O 2.486885 2.908607 3.214002 3.352585 2.248158 17 H 3.966149 4.233234 4.494638 1.968946 2.692980 18 C 7.186338 7.131341 7.373497 1.496472 4.903416 19 H 7.858519 7.818321 7.872793 2.124734 5.338840 20 H 7.485072 7.188146 7.634457 2.095701 5.115274 21 H 7.459244 7.576778 7.875537 2.145478 5.575075 22 O 4.988630 5.196795 5.489889 1.301161 3.458895 23 O 5.607048 5.474693 5.374111 1.227300 2.805123 24 H 5.765656 6.574857 5.674915 3.842045 4.344887 25 N 5.213286 5.839265 4.898927 3.564747 3.468901 26 H 5.341462 5.726362 5.045306 2.643920 3.107714 27 C 5.997900 6.482706 5.284020 4.658710 4.061307 28 H 6.077710 6.759625 5.364206 5.578675 4.670513 29 H 5.736746 5.960662 4.755069 4.725459 3.511083 30 H 7.044399 7.459665 6.327384 4.918825 4.877291 11 12 13 14 15 11 H 0.000000 12 C 2.105115 0.000000 13 H 2.265866 1.090119 0.000000 14 H 2.700057 1.094292 1.777693 0.000000 15 H 2.933787 1.090542 1.765224 1.784270 0.000000 16 O 2.431039 3.597150 4.304589 3.945476 4.019832 17 H 2.255583 4.116297 4.501758 4.543918 4.755232 18 C 3.950441 5.989518 5.753312 6.530546 6.772886 19 H 4.328864 6.249189 5.871187 6.708117 7.113829 20 H 4.217467 6.160471 5.857031 6.850686 6.821704 21 H 4.680084 6.774094 6.653399 7.263120 7.548337 22 O 2.784745 4.828615 5.027950 5.291754 5.527349 23 O 1.784788 3.706327 3.469713 4.189775 4.595371 24 H 3.843573 4.951626 5.121136 4.587388 5.982329 25 N 3.016746 3.963280 4.120472 3.610613 5.008646 26 H 2.405567 3.761742 3.761745 3.688666 4.819961 27 C 3.726073 4.036905 4.007220 3.459877 5.079262 28 H 4.514822 4.545763 4.678863 3.756056 5.502732 29 H 3.298668 3.181499 3.054125 2.608346 4.196437 30 H 4.386942 4.836122 4.598004 4.354629 5.893483 16 17 18 19 20 16 O 0.000000 17 H 1.487686 0.000000 18 C 4.730981 3.279100 0.000000 19 H 5.468355 4.051264 1.088396 0.000000 20 H 5.069135 3.715388 1.093243 1.768631 0.000000 21 H 4.976890 3.496601 1.087594 1.799540 1.774779 22 O 2.506555 1.028667 2.350291 3.200844 2.869793 23 O 3.468850 2.438228 2.375413 2.566819 2.819296 24 H 4.369855 3.868747 4.797438 4.700899 5.745686 25 N 3.894455 3.534649 4.706879 4.654342 5.533323 26 H 3.643701 2.993839 3.775230 3.728318 4.557930 27 C 5.044204 4.824121 5.712952 5.462512 6.468264 28 H 5.499817 5.484019 6.677574 6.465361 7.468179 29 H 4.937992 4.860145 5.861369 5.658271 6.464756 30 H 5.897390 5.460836 5.734376 5.281928 6.512561 21 22 23 24 25 21 H 0.000000 22 O 2.470877 0.000000 23 O 3.236847 2.240673 0.000000 24 H 5.055325 3.984918 3.538014 0.000000 25 N 5.147769 3.801154 2.997683 1.012939 0.000000 26 H 4.324529 3.105246 2.009040 1.635851 1.014791 27 C 6.292173 5.108056 3.815882 2.052552 1.461838 28 H 7.176176 5.866311 4.808082 2.437881 2.094842 29 H 6.573927 5.238593 3.699994 2.939687 2.087498 30 H 6.332911 5.563668 4.078847 2.444995 2.156529 26 27 28 29 30 26 H 0.000000 27 C 2.047090 0.000000 28 H 2.941064 1.092094 0.000000 29 H 2.366891 1.092414 1.761241 0.000000 30 H 2.482379 1.096346 1.778185 1.772976 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8655186 0.5683712 0.4467928 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 813.0418691500 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 813.0216360051 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.95D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001121 -0.000966 -0.001415 Rot= 1.000000 -0.000051 0.000079 0.000216 Ang= -0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 14932083. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 2219. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2221 1543. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 2219. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2204 1712. Error on total polarization charges = 0.00551 SCF Done: E(RwB97XD) = -649.936453109 A.U. after 14 cycles NFock= 14 Conv=0.68D-10 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 -0.000461914 -0.000043772 0.000119192 2 8 -0.000639463 0.000611941 -0.001547851 3 1 -0.000793850 0.000678582 -0.000856404 4 1 -0.000654052 -0.000170028 0.000582241 5 6 -0.000521208 -0.000154269 0.000129316 6 1 -0.000627951 -0.000613459 0.000277271 7 1 -0.000704105 0.000200687 0.000537329 8 1 -0.000532017 0.000005713 -0.000208165 9 6 0.001065870 -0.000632810 -0.000099128 10 7 -0.000705388 -0.000004184 0.000228735 11 1 -0.000662000 -0.000160023 0.000227511 12 6 -0.000739621 0.000016263 0.000238686 13 1 -0.000719285 0.000159541 0.000138820 14 1 -0.000874023 -0.000054266 0.000242252 15 1 -0.000658902 0.000049782 0.000421029 16 8 -0.000226154 0.000226031 0.000256755 17 1 0.001758825 -0.000374402 -0.000230725 18 6 0.001110152 -0.000168822 -0.000023970 19 1 0.000966847 -0.000096879 -0.000028196 20 1 0.001454674 -0.000217354 -0.000162993 21 1 0.001070671 0.000036660 -0.000136738 22 8 0.001721078 -0.000900212 -0.000145634 23 8 0.000491234 -0.000926447 -0.000425430 24 1 0.000104507 0.000517846 0.000123574 25 7 -0.000089788 0.000383841 -0.000045733 26 1 -0.000189066 0.000217448 -0.000079086 27 6 0.000001195 0.000346920 0.000098487 28 1 0.000041332 0.000459282 0.000143533 29 1 -0.000016978 0.000299798 0.000067419 30 1 0.000029380 0.000306590 0.000157903 ------------------------------------------------------------------- Cartesian Forces: Max 0.001758825 RMS 0.000565372 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 = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 2.69770 # 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 6 0 -1.275452 -1.486484 -0.064224 2 8 0 -2.016485 0.742363 -1.585637 3 1 0 -1.111175 1.048900 -1.347896 4 1 0 -1.848642 0.036842 -2.212477 5 6 0 -2.731763 -1.839580 -0.130882 6 1 0 -2.972537 -2.097649 -1.159639 7 1 0 -2.911134 -2.713568 0.502150 8 1 0 -3.367386 -1.020444 0.198354 9 6 0 2.536891 -0.869987 0.050718 10 7 0 -0.828612 -0.761216 0.962230 11 1 0 0.158997 -0.506479 0.924678 12 6 0 -1.648171 0.000476 1.880331 13 1 0 -0.992536 0.413424 2.647116 14 1 0 -2.152451 0.823125 1.364101 15 1 0 -2.390184 -0.628987 2.373038 16 8 0 -0.497361 -1.928580 -0.929829 17 1 0 0.980122 -1.649029 -0.855394 18 6 0 4.022599 -1.008018 0.169440 19 1 0 4.455981 -0.054216 0.464755 20 1 0 4.215523 -1.733828 0.963935 21 1 0 4.458707 -1.375142 -0.756828 22 8 0 2.004847 -1.629693 -0.863520 23 8 0 1.906371 -0.118662 0.787338 24 1 0 0.934124 2.114047 -1.787842 25 7 0 0.438022 1.853423 -0.943963 26 1 0 1.074984 1.309279 -0.371149 27 6 0 -0.005074 3.041759 -0.216725 28 1 0 -0.760696 3.565850 -0.805869 29 1 0 -0.477361 2.726915 0.716610 30 1 0 0.799852 3.745161 0.027082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.798497 0.000000 3 H 2.846572 0.984922 0.000000 4 H 2.695192 0.958572 1.521716 0.000000 5 C 1.499987 3.048665 3.528561 2.938350 0.000000 6 H 2.110345 3.026744 3.660721 2.632045 1.087618 7 H 2.121784 4.135542 4.562749 4.007847 1.093964 8 H 2.159243 2.848692 3.429805 3.039169 1.087840 9 C 3.863578 5.100055 4.352773 5.017697 5.360205 10 N 1.333900 3.188012 2.948397 3.428721 2.445352 11 H 1.998995 3.548804 3.032677 3.763981 3.353782 12 C 2.476139 3.563564 3.436424 4.097877 2.933420 13 H 3.322809 4.367250 4.046977 4.948775 3.977211 14 H 2.853688 2.953975 2.913788 3.674569 3.108146 15 H 2.813926 4.206111 4.277444 4.665142 2.802111 16 O 1.245049 3.141935 3.068702 2.708140 2.374613 17 H 2.395826 3.902776 3.448899 3.561704 3.786729 18 C 5.324741 6.527990 5.734880 6.421583 6.811981 19 H 5.931319 6.836041 5.957835 6.850119 7.430072 20 H 5.591878 7.174243 6.439088 7.070994 7.033818 21 H 5.776909 6.862861 6.103190 6.625349 7.232591 22 O 3.379312 4.724322 4.137521 4.409808 4.797529 23 O 3.566524 4.664887 3.876598 4.808658 5.031597 24 H 4.562555 3.260138 2.347624 3.498411 5.640515 25 N 3.855504 2.769621 1.791767 3.184011 4.934258 26 H 3.665385 3.369504 2.408552 3.682007 4.946146 27 C 4.705540 3.347674 2.544503 4.051086 5.591929 28 H 5.132358 3.187025 2.598397 3.951718 5.793046 29 H 4.358828 3.407006 2.734893 4.206716 5.162697 30 H 5.628973 4.421473 3.579444 5.077577 6.609583 6 7 8 9 10 6 H 0.000000 7 H 1.773321 0.000000 8 H 1.777757 1.779642 0.000000 9 C 5.772860 5.769190 5.908039 0.000000 10 N 3.299212 2.891410 2.663848 3.488451 0.000000 11 H 4.084447 3.804664 3.636906 2.559360 1.020623 12 C 3.923964 3.295526 2.612858 4.649724 1.447329 13 H 4.971647 4.249703 3.700314 4.565663 2.060458 14 H 3.946229 3.718434 2.496754 5.155728 2.103375 15 H 3.869872 2.849050 2.416074 5.452277 2.108643 16 O 2.491565 2.914287 3.214740 3.359877 2.247744 17 H 3.989654 4.256528 4.517337 1.962518 2.713575 18 C 7.203171 7.148163 7.390052 1.496822 4.921755 19 H 7.873828 7.832492 7.887309 2.125986 5.354834 20 H 7.504008 7.208493 7.654773 2.097139 5.137049 21 H 7.477143 7.595456 7.892143 2.144922 5.593550 22 O 5.008096 5.216005 5.509960 1.302327 3.480820 23 O 5.613453 5.479344 5.382623 1.226643 2.814887 24 H 5.778843 6.583003 5.680933 3.854040 4.351697 25 N 5.223926 5.845125 4.903584 3.579330 3.474805 26 H 5.348954 5.730190 5.048425 2.657883 3.112639 27 C 6.009030 6.487353 5.289511 4.672779 4.065804 28 H 6.090371 6.765086 5.370046 5.593252 4.674857 29 H 5.746532 5.963899 4.760624 4.739918 3.514365 30 H 7.055329 7.464066 6.332946 4.931273 4.881990 11 12 13 14 15 11 H 0.000000 12 C 2.106213 0.000000 13 H 2.266946 1.090111 0.000000 14 H 2.702542 1.094323 1.777466 0.000000 15 H 2.934465 1.090674 1.764982 1.784125 0.000000 16 O 2.427421 3.597585 4.304035 3.946305 4.022519 17 H 2.268991 4.136784 4.518038 4.566259 4.777261 18 C 3.968544 6.008481 5.771564 6.550690 6.791414 19 H 4.345129 6.266380 5.887931 6.726807 7.130350 20 H 4.238317 6.183082 5.879428 6.873808 6.844094 21 H 4.697823 6.792709 6.670971 7.282728 7.567042 22 O 2.804714 4.850847 5.048088 5.316178 5.549146 23 O 1.795154 3.720698 3.485047 4.206383 4.608174 24 H 3.850421 4.958924 5.125718 4.596540 5.990675 25 N 3.023046 3.970170 4.125038 3.619285 5.016334 26 H 2.411467 3.767984 3.766579 3.696455 4.826472 27 C 3.730913 4.043119 4.010587 3.468801 5.086256 28 H 4.519346 4.551393 4.681308 3.764080 5.509750 29 H 3.301981 3.187242 3.056877 2.617172 4.202943 30 H 4.392359 4.842522 4.601924 4.363716 5.900256 16 17 18 19 20 16 O 0.000000 17 H 1.505538 0.000000 18 C 4.741926 3.273812 0.000000 19 H 5.476651 4.045717 1.088472 0.000000 20 H 5.082868 3.712812 1.093271 1.768643 0.000000 21 H 4.989873 3.490743 1.087632 1.799200 1.774492 22 O 2.520868 1.024940 2.350491 3.202265 2.870108 23 O 3.464447 2.428689 2.377220 2.570744 2.823496 24 H 4.373576 3.877153 4.808006 4.709462 5.757256 25 N 3.895983 3.545263 4.719820 4.665573 5.547789 26 H 3.642543 2.999180 3.788210 3.740187 4.572301 27 C 5.045308 4.835494 5.724680 5.472704 6.481792 28 H 5.502133 5.497987 6.689649 6.475576 7.482082 29 H 4.938096 4.872816 5.873564 5.668861 6.479395 30 H 5.898286 5.468871 5.744482 5.290945 6.524096 21 22 23 24 25 21 H 0.000000 22 O 2.469333 0.000000 23 O 3.236914 2.240144 0.000000 24 H 5.065581 4.002051 3.544264 0.000000 25 N 5.159899 3.820146 3.007087 1.013003 0.000000 26 H 4.336409 3.121639 2.017997 1.635394 1.014855 27 C 6.302861 5.126460 3.827535 2.052109 1.461968 28 H 7.187348 5.886020 4.819459 2.438118 2.094851 29 H 6.585033 5.257205 3.712747 2.939418 2.087682 30 H 6.341864 5.579807 4.090416 2.443873 2.156971 26 27 28 29 30 26 H 0.000000 27 C 2.047403 0.000000 28 H 2.941227 1.092121 0.000000 29 H 2.366999 1.092380 1.761259 0.000000 30 H 2.483507 1.096414 1.777997 1.773005 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8628615 0.5647510 0.4443049 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 811.5743369393 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 811.5541826979 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.96D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001223 -0.001036 -0.001431 Rot= 1.000000 -0.000039 0.000053 0.000230 Ang= -0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 14999088. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2221. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2221 1591. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2221. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1317 959. Error on total polarization charges = 0.00551 SCF Done: E(RwB97XD) = -649.936950273 A.U. after 14 cycles NFock= 14 Conv=0.65D-10 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 -0.000336404 -0.000057884 0.000151369 2 8 -0.000569192 0.000503001 -0.001359829 3 1 -0.000666627 0.000608637 -0.000781905 4 1 -0.000569314 -0.000145938 0.000559597 5 6 -0.000416314 -0.000097592 0.000098470 6 1 -0.000471749 -0.000566257 0.000250351 7 1 -0.000553143 0.000250606 0.000501493 8 1 -0.000435937 0.000044632 -0.000263389 9 6 0.000933382 -0.000599832 -0.000115663 10 7 -0.000581587 0.000067693 0.000182459 11 1 -0.000530406 -0.000082316 0.000235227 12 6 -0.000671561 0.000017222 0.000191764 13 1 -0.000709844 0.000165132 0.000137832 14 1 -0.000829877 -0.000074754 0.000198211 15 1 -0.000579764 -0.000016557 0.000308886 16 8 -0.000146826 0.000223782 0.000225600 17 1 0.001417816 -0.000421661 -0.000139939 18 6 0.000987995 -0.000179594 -0.000061483 19 1 0.000803471 -0.000097669 -0.000030285 20 1 0.001334026 -0.000191657 -0.000172136 21 1 0.001088622 0.000043439 -0.000122686 22 8 0.001270497 -0.000861583 -0.000104359 23 8 0.000495006 -0.000799241 -0.000380510 24 1 0.000059527 0.000454753 0.000119782 25 7 -0.000120030 0.000346972 -0.000036811 26 1 -0.000241735 0.000157497 -0.000074290 27 6 -0.000008925 0.000318215 0.000101069 28 1 0.000042355 0.000447333 0.000149284 29 1 -0.000032815 0.000289538 0.000074508 30 1 0.000039354 0.000254081 0.000157384 ------------------------------------------------------------------- Cartesian Forces: Max 0.001417816 RMS 0.000493366 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 = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 2.79762 # 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 6 0 -1.278984 -1.486611 -0.062826 2 8 0 -2.023511 0.751008 -1.597863 3 1 0 -1.118842 1.055905 -1.357017 4 1 0 -1.854361 0.032035 -2.209035 5 6 0 -2.736012 -1.840406 -0.129701 6 1 0 -2.977314 -2.104371 -1.156916 7 1 0 -2.917247 -2.710512 0.508270 8 1 0 -3.372119 -1.019561 0.194905 9 6 0 2.547305 -0.877012 0.049345 10 7 0 -0.834767 -0.759953 0.964445 11 1 0 0.153018 -0.507133 0.927499 12 6 0 -1.655960 0.000641 1.882408 13 1 0 -1.001092 0.415474 2.648795 14 1 0 -2.162277 0.822110 1.366229 15 1 0 -2.396797 -0.629566 2.376212 16 8 0 -0.498682 -1.926183 -0.927118 17 1 0 0.996149 -1.654108 -0.856435 18 6 0 4.033980 -1.010186 0.168406 19 1 0 4.464853 -0.055340 0.464330 20 1 0 4.230935 -1.736151 0.961820 21 1 0 4.471609 -1.374592 -0.758312 22 8 0 2.017965 -1.640435 -0.864822 23 8 0 1.912242 -0.127550 0.783059 24 1 0 0.934651 2.119252 -1.786481 25 7 0 0.436274 1.857353 -0.944268 26 1 0 1.071819 1.310849 -0.371989 27 6 0 -0.005214 3.045488 -0.215463 28 1 0 -0.760169 3.571244 -0.804039 29 1 0 -0.477855 2.730347 0.717552 30 1 0 0.800404 3.747966 0.029009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.813823 0.000000 3 H 2.857441 0.984579 0.000000 4 H 2.691386 0.958678 1.521589 0.000000 5 C 1.500858 3.062447 3.536971 2.933764 0.000000 6 H 2.112578 3.042591 3.671690 2.632909 1.087693 7 H 2.123202 4.149298 4.571592 4.004377 1.094046 8 H 2.160040 2.857914 3.434135 3.031232 1.088019 9 C 3.876168 5.124071 4.376603 5.030041 5.373418 10 N 1.334408 3.203363 2.960950 3.426046 2.445254 11 H 1.997686 3.563375 3.046264 3.762727 3.352876 12 C 2.477492 3.579166 3.449051 4.096371 2.933351 13 H 3.323860 4.380871 4.058392 4.947081 3.977309 14 H 2.855275 2.968190 2.925660 3.674444 3.107405 15 H 2.816546 4.223576 4.290801 4.664380 2.803711 16 O 1.244627 3.153150 3.076079 2.704773 2.376737 17 H 2.415388 3.930985 3.473894 3.577431 3.806819 18 C 5.339291 6.550931 5.757362 6.435138 6.827219 19 H 5.942903 6.855779 5.977442 6.861996 7.442566 20 H 5.609935 7.201113 6.464727 7.086016 7.052704 21 H 5.793580 6.885463 6.125267 6.640865 7.249961 22 O 3.396577 4.752881 4.165581 4.427073 4.814633 23 O 3.570223 4.683034 3.894606 4.813044 5.037188 24 H 4.568744 3.264720 2.352016 3.509077 5.647795 25 N 3.860200 2.775198 1.797516 3.190365 4.939670 26 H 3.667102 3.375982 2.415423 3.684105 4.948604 27 C 4.710171 3.353981 2.549853 4.058888 5.597907 28 H 5.138138 3.190599 2.600261 3.961978 5.800400 29 H 4.362744 3.415843 2.741980 4.211955 5.168064 30 H 5.633213 4.427524 3.584935 5.085741 6.615234 6 7 8 9 10 6 H 0.000000 7 H 1.773093 0.000000 8 H 1.777667 1.778882 0.000000 9 C 5.786440 5.782185 5.922929 0.000000 10 N 3.301233 2.889550 2.664159 3.505641 0.000000 11 H 4.085943 3.802257 3.636738 2.576931 1.020295 12 C 3.926136 3.290813 2.614131 4.668815 1.447591 13 H 4.973783 4.245620 3.701713 4.584624 2.060663 14 H 3.949029 3.712882 2.495490 5.177003 2.103958 15 H 3.872343 2.844365 2.421043 5.469888 2.109508 16 O 2.495632 2.919755 3.215204 3.366344 2.247455 17 H 4.010166 4.277040 4.537590 1.957141 2.732648 18 C 7.218861 7.164228 7.406152 1.497369 4.939735 19 H 7.887510 7.845207 7.900661 2.127051 5.369596 20 H 7.522199 7.228526 7.675160 2.098890 5.158905 21 H 7.495193 7.614729 7.909408 2.145423 5.612779 22 O 5.025273 5.233237 5.528247 1.303349 3.501363 23 O 5.619527 5.483718 5.391296 1.226105 2.824693 24 H 5.791271 6.590116 5.685623 3.866330 4.357552 25 N 5.233837 5.849902 4.906955 3.594506 3.479802 26 H 5.354933 5.732263 5.049828 2.672324 3.115982 27 C 6.020030 6.491168 5.294249 4.687375 4.069609 28 H 6.103512 6.770199 5.375469 5.608442 4.678928 29 H 5.756337 5.966354 4.765683 4.755116 3.517177 30 H 7.065933 7.467433 6.337727 4.943935 4.885709 11 12 13 14 15 11 H 0.000000 12 C 2.107626 0.000000 13 H 2.268488 1.090087 0.000000 14 H 2.705543 1.094353 1.777268 0.000000 15 H 2.935185 1.090799 1.764767 1.783936 0.000000 16 O 2.424462 3.597969 4.303827 3.947164 4.024430 17 H 2.282288 4.156096 4.534179 4.587760 4.797058 18 C 3.986370 6.027851 5.791095 6.571582 6.809858 19 H 4.360111 6.283187 5.905092 6.745532 7.146136 20 H 4.259233 6.206405 5.903345 6.897927 6.866721 21 H 4.716426 6.812618 6.690528 7.303945 7.586521 22 O 2.823972 4.872180 5.068232 5.340051 5.569226 23 O 1.805495 3.735916 3.501908 4.224174 4.621468 24 H 3.856752 4.965937 5.130462 4.605771 5.998547 25 N 3.028950 3.976798 4.129787 3.628029 5.023608 26 H 2.416178 3.773556 3.771444 3.704004 4.832091 27 C 3.735306 4.049335 4.014065 3.478229 5.093375 28 H 4.523857 4.557262 4.683907 3.772759 5.517187 29 H 3.305050 3.193135 3.059757 2.626676 4.209810 30 H 4.396846 4.848840 4.605884 4.373359 5.907135 16 17 18 19 20 16 O 0.000000 17 H 1.521032 0.000000 18 C 4.752288 3.270069 0.000000 19 H 5.483872 4.041335 1.088556 0.000000 20 H 5.096417 3.711687 1.093309 1.768429 0.000000 21 H 5.003652 3.488062 1.087712 1.798701 1.774121 22 O 2.533583 1.021943 2.351401 3.204127 2.871066 23 O 3.460106 2.420237 2.378785 2.573447 2.827700 24 H 4.377042 3.886775 4.818797 4.717767 5.769123 25 N 3.897381 3.556900 4.733319 4.676751 5.562904 26 H 3.640469 3.005226 3.801793 3.752144 4.587294 27 C 5.046531 4.847657 5.736806 5.482587 6.495770 28 H 5.505018 5.512867 6.702164 6.485501 7.496520 29 H 4.938486 4.886059 5.886409 5.679308 6.494765 30 H 5.898963 5.477657 5.754603 5.299323 6.535611 21 22 23 24 25 21 H 0.000000 22 O 2.470300 0.000000 23 O 3.237483 2.239534 0.000000 24 H 5.076825 4.019736 3.550541 0.000000 25 N 5.173391 3.839607 3.016949 1.013062 0.000000 26 H 4.349645 3.138177 2.027175 1.634968 1.014933 27 C 6.314566 5.145172 3.839513 2.051672 1.462099 28 H 7.199645 5.906210 4.831329 2.438419 2.094889 29 H 6.597416 5.276056 3.726182 2.939183 2.087917 30 H 6.351238 5.596093 4.101756 2.442690 2.157377 26 27 28 29 30 26 H 0.000000 27 C 2.047798 0.000000 28 H 2.941468 1.092152 0.000000 29 H 2.367185 1.092347 1.761263 0.000000 30 H 2.484754 1.096477 1.777804 1.773016 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8602480 0.5612496 0.4418704 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 810.1479077665 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 810.1278315571 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.97D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001302 -0.001036 -0.001445 Rot= 1.000000 -0.000021 0.000035 0.000244 Ang= -0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15120075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 2218. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 2218 1720. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 2218. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1882 877. Error on total polarization charges = 0.00551 SCF Done: E(RwB97XD) = -649.937384830 A.U. after 14 cycles NFock= 14 Conv=0.62D-10 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 -0.000254718 0.000010843 0.000117863 2 8 -0.000443858 0.000308867 -0.001258125 3 1 -0.000573558 0.000575402 -0.000721973 4 1 -0.000521251 -0.000036182 0.000594175 5 6 -0.000312589 -0.000065804 0.000088713 6 1 -0.000310081 -0.000522453 0.000231526 7 1 -0.000439220 0.000288166 0.000472012 8 1 -0.000331094 0.000075941 -0.000308080 9 6 0.000804756 -0.000557454 -0.000117972 10 7 -0.000462591 0.000098412 0.000164995 11 1 -0.000431896 -0.000016225 0.000236990 12 6 -0.000599472 0.000012479 0.000149229 13 1 -0.000688999 0.000168805 0.000134343 14 1 -0.000773955 -0.000095583 0.000158906 15 1 -0.000501381 -0.000073703 0.000213008 16 8 -0.000112347 0.000180213 0.000219741 17 1 0.001166827 -0.000441199 -0.000057246 18 6 0.000858688 -0.000180591 -0.000090418 19 1 0.000646713 -0.000095127 -0.000041341 20 1 0.001181047 -0.000177072 -0.000185933 21 1 0.001005620 0.000046270 -0.000123988 22 8 0.000993068 -0.000825113 -0.000056095 23 8 0.000472988 -0.000674028 -0.000346826 24 1 0.000019167 0.000390390 0.000115442 25 7 -0.000149543 0.000299922 -0.000019177 26 1 -0.000276931 0.000106367 -0.000063371 27 6 -0.000016276 0.000289726 0.000103898 28 1 0.000046942 0.000431643 0.000153009 29 1 -0.000045829 0.000274203 0.000078842 30 1 0.000049772 0.000202882 0.000157851 ------------------------------------------------------------------- Cartesian Forces: Max 0.001258125 RMS 0.000434048 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 = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 2.89756 # 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 6 0 -1.281966 -1.486285 -0.061302 2 8 0 -2.030191 0.759079 -1.609872 3 1 0 -1.126303 1.063400 -1.366639 4 1 0 -1.860020 0.027414 -2.205430 5 6 0 -2.739574 -1.840848 -0.128542 6 1 0 -2.980737 -2.111512 -1.154119 7 1 0 -2.922746 -2.706567 0.514950 8 1 0 -3.376286 -1.018056 0.190421 9 6 0 2.557498 -0.884410 0.047767 10 7 0 -0.840383 -0.758165 0.966660 11 1 0 0.147579 -0.507035 0.930692 12 6 0 -1.663921 0.000748 1.884307 13 1 0 -1.010497 0.417833 2.650657 14 1 0 -2.172706 0.820708 1.368107 15 1 0 -2.403319 -0.630913 2.378670 16 8 0 -0.499668 -1.923937 -0.924193 17 1 0 1.010959 -1.660192 -0.856681 18 6 0 4.045190 -1.012593 0.166930 19 1 0 4.473027 -0.056559 0.463685 20 1 0 4.246391 -1.738667 0.959229 21 1 0 4.484850 -1.373963 -0.760133 22 8 0 2.030267 -1.652012 -0.865422 23 8 0 1.918495 -0.136086 0.778451 24 1 0 0.934731 2.124312 -1.784958 25 7 0 0.433928 1.861288 -0.944465 26 1 0 1.067747 1.311977 -0.372781 27 6 0 -0.005451 3.049337 -0.213976 28 1 0 -0.759491 3.577180 -0.801920 29 1 0 -0.478597 2.734046 0.718688 30 1 0 0.801191 3.750476 0.031222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.828351 0.000000 3 H 2.868628 0.984270 0.000000 4 H 2.687511 0.958635 1.521571 0.000000 5 C 1.501618 3.075253 3.545445 2.928734 0.000000 6 H 2.114469 3.058029 3.682954 2.633679 1.087762 7 H 2.124456 4.161997 4.580418 4.000563 1.094123 8 H 2.160735 2.865524 3.437923 3.021948 1.088175 9 C 3.887883 5.147399 4.400557 5.042101 5.385613 10 N 1.334864 3.218104 2.973909 3.423295 2.445117 11 H 1.996643 3.577735 3.060518 3.761828 3.352116 12 C 2.478417 3.594232 3.462212 4.094522 2.932586 13 H 3.324769 4.394125 4.070483 4.945270 3.976845 14 H 2.856370 2.982024 2.938145 3.673862 3.105669 15 H 2.818254 4.240255 4.304509 4.662890 2.804126 16 O 1.244231 3.164053 3.084252 2.701832 2.378475 17 H 2.433182 3.958379 3.499414 3.593001 3.824829 18 C 5.353043 6.573135 5.779786 6.448350 6.841515 19 H 5.953122 6.874355 5.996407 6.873042 7.453591 20 H 5.627425 7.227344 6.490538 7.100871 7.070884 21 H 5.810090 6.907799 6.147652 6.656584 7.266993 22 O 3.412471 4.780678 4.193878 4.444145 4.830117 23 O 3.573678 4.700801 3.912924 4.817411 5.042465 24 H 4.573964 3.268835 2.355502 3.519149 5.653912 25 N 3.864003 2.780201 1.802548 3.196142 4.943951 26 H 3.667212 3.381318 2.421446 3.685176 4.949308 27 C 4.714305 3.360563 2.555169 4.066612 5.603270 28 H 5.143945 3.195178 2.602412 3.972637 5.807684 29 H 4.366346 3.424928 2.749395 4.217186 5.172955 30 H 5.636645 4.433777 3.590213 5.093707 6.620078 6 7 8 9 10 6 H 0.000000 7 H 1.772920 0.000000 8 H 1.777608 1.778226 0.000000 9 C 5.798479 5.794100 5.937003 0.000000 10 N 3.303085 2.887308 2.664751 3.522201 0.000000 11 H 4.087437 3.799694 3.636862 2.594163 1.020014 12 C 3.927808 3.284712 2.615225 4.687939 1.447840 13 H 4.975515 4.240261 3.702904 4.604506 2.061009 14 H 3.951260 3.705686 2.493312 5.198612 2.104539 15 H 3.873781 2.837533 2.425898 5.486992 2.110150 16 O 2.498751 2.924885 3.215263 3.372178 2.247318 17 H 4.028125 4.295382 4.555949 1.952344 2.750581 18 C 7.233011 7.179331 7.421515 1.497951 4.957129 19 H 7.899285 7.856374 7.912702 2.127810 5.383080 20 H 7.539007 7.247810 7.695164 2.100685 5.180416 21 H 7.512269 7.633751 7.926391 2.146404 5.631974 22 O 5.040302 5.248795 5.545044 1.304261 3.520812 23 O 5.624909 5.487661 5.399848 1.225649 2.834398 24 H 5.802676 6.595991 5.688714 3.878745 4.362465 25 N 5.242808 5.853414 4.908800 3.610116 3.483935 26 H 5.359197 5.732434 5.049324 2.687068 3.117780 27 C 6.030801 6.494026 5.298089 4.702296 4.072847 28 H 6.117123 6.774902 5.380386 5.624071 4.682909 29 H 5.766068 5.967884 4.770109 4.770874 3.519647 30 H 7.076081 7.469612 6.341573 4.956517 4.888522 11 12 13 14 15 11 H 0.000000 12 C 2.109208 0.000000 13 H 2.270419 1.090053 0.000000 14 H 2.708866 1.094376 1.777068 0.000000 15 H 2.935824 1.090916 1.764595 1.783710 0.000000 16 O 2.422217 3.598273 4.303997 3.948009 4.025506 17 H 2.295626 4.174533 4.550374 4.608717 4.814998 18 C 4.003785 6.047330 5.811627 6.592880 6.827938 19 H 4.373845 6.299490 5.922578 6.764122 7.161087 20 H 4.279953 6.230018 5.928432 6.922600 6.889164 21 H 4.735227 6.833029 6.711398 7.325916 7.605990 22 O 2.842800 4.892816 5.088548 5.363579 5.587795 23 O 1.815744 3.751713 3.520083 4.242768 4.635044 24 H 3.862428 4.972527 5.135238 4.614907 6.005800 25 N 3.034331 3.983031 4.134590 3.636666 5.030334 26 H 2.419619 3.778330 3.776211 3.711142 4.836693 27 C 3.739179 4.055516 4.017593 3.488090 5.100571 28 H 4.528303 4.563406 4.686658 3.782107 5.525067 29 H 3.307816 3.199153 3.062721 2.636781 4.216994 30 H 4.400301 4.855014 4.609790 4.383476 5.914047 16 17 18 19 20 16 O 0.000000 17 H 1.534963 0.000000 18 C 4.762019 3.267067 0.000000 19 H 5.490081 4.037440 1.088627 0.000000 20 H 5.109470 3.711026 1.093345 1.768166 0.000000 21 H 5.017450 3.487000 1.087812 1.798172 1.773719 22 O 2.545185 1.019379 2.352556 3.206099 2.871945 23 O 3.455853 2.412505 2.380138 2.575079 2.831969 24 H 4.380266 3.897433 4.829596 4.725689 5.781026 25 N 3.898710 3.569524 4.747169 4.687787 5.578405 26 H 3.637579 3.011839 3.815768 3.764106 4.602658 27 C 5.047981 4.860640 5.749092 5.492047 6.509958 28 H 5.508606 5.528794 6.714883 6.495003 7.511241 29 H 4.939262 4.899989 5.899694 5.689559 6.510648 30 H 5.899492 5.487049 5.764441 5.306875 6.546853 21 22 23 24 25 21 H 0.000000 22 O 2.472524 0.000000 23 O 3.238172 2.238938 0.000000 24 H 5.088373 4.038114 3.556438 0.000000 25 N 5.187562 3.859770 3.026860 1.013121 0.000000 26 H 4.363589 3.155054 2.036171 1.634572 1.015033 27 C 6.326663 5.164417 3.851415 2.051242 1.462234 28 H 7.212398 5.927160 4.843297 2.438766 2.094959 29 H 6.610481 5.295404 3.739957 2.938965 2.088178 30 H 6.360461 5.612617 4.112430 2.441465 2.157748 26 27 28 29 30 26 H 0.000000 27 C 2.048266 0.000000 28 H 2.941786 1.092188 0.000000 29 H 2.367439 1.092309 1.761257 0.000000 30 H 2.486071 1.096535 1.777607 1.773019 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8577403 0.5579058 0.4395184 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 808.7875132451 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 808.7675137415 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.98D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001393 -0.001096 -0.001391 Rot= 1.000000 0.000005 0.000021 0.000248 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15295692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2225. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1951 631. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2225. Iteration 1 A^-1*A deviation from orthogonality is 1.23D-15 for 2239 2236. Error on total polarization charges = 0.00551 SCF Done: E(RwB97XD) = -649.937764751 A.U. after 14 cycles NFock= 14 Conv=0.60D-10 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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= 2.2705, EpsInf= 2.2374) 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845792836. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 1.04D-01 5.45D-02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 1.51D-02 4.92D-02. 87 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 3.60D-04 3.27D-03. 87 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 3.58D-06 3.24D-04. 87 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 2.59D-08 2.05D-05. 87 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.34D-10 1.17D-06. 80 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 6.09D-13 7.15D-08. 13 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 2.69D-15 7.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 615 with 93 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. D2PCM: C-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 6 -0.000195207 0.000065913 0.000084255 2 8 -0.000382784 0.000221420 -0.001058176 3 1 -0.000475484 0.000511886 -0.000649099 4 1 -0.000432450 -0.000031799 0.000525982 5 6 -0.000232355 -0.000032635 0.000074440 6 1 -0.000174269 -0.000484506 0.000218284 7 1 -0.000342457 0.000325514 0.000443927 8 1 -0.000243613 0.000101609 -0.000346945 9 6 0.000685958 -0.000505794 -0.000114151 10 7 -0.000364540 0.000129793 0.000138645 11 1 -0.000356770 0.000034500 0.000233553 12 6 -0.000531578 0.000007167 0.000118442 13 1 -0.000656793 0.000165253 0.000127762 14 1 -0.000711955 -0.000112834 0.000121358 15 1 -0.000429176 -0.000115381 0.000139604 16 8 -0.000078369 0.000144758 0.000206198 17 1 0.000964509 -0.000454828 0.000002118 18 6 0.000736547 -0.000172251 -0.000107891 19 1 0.000519485 -0.000092011 -0.000052202 20 1 0.001024810 -0.000168033 -0.000198172 21 1 0.000875815 0.000047667 -0.000131395 22 8 0.000805213 -0.000776440 0.000003682 23 8 0.000444165 -0.000556921 -0.000330689 24 1 -0.000012992 0.000329510 0.000114251 25 7 -0.000164326 0.000268181 -0.000013211 26 1 -0.000309533 0.000066766 -0.000055874 27 6 -0.000019314 0.000260101 0.000106360 28 1 0.000054646 0.000413418 0.000155591 29 1 -0.000057464 0.000256390 0.000082949 30 1 0.000060279 0.000153586 0.000160405 ------------------------------------------------------------------- Cartesian Forces: Max 0.001058176 RMS 0.000378765 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 40 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 2.99748 # 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 6 0 -1.284448 -1.485369 -0.059861 2 8 0 -2.036553 0.766370 -1.621552 3 1 0 -1.133533 1.070850 -1.376299 4 1 0 -1.865268 0.022584 -2.201287 5 6 0 -2.742470 -1.840812 -0.127512 6 1 0 -2.982792 -2.119142 -1.151252 7 1 0 -2.927599 -2.701509 0.522185 8 1 0 -3.379904 -1.015863 0.184704 9 6 0 2.567440 -0.891970 0.046067 10 7 0 -0.845529 -0.755708 0.968676 11 1 0 0.142593 -0.506146 0.934200 12 6 0 -1.672012 0.000804 1.886004 13 1 0 -1.020629 0.420432 2.652641 14 1 0 -2.183683 0.818940 1.369755 15 1 0 -2.409670 -0.633024 2.380441 16 8 0 -0.500326 -1.921740 -0.921206 17 1 0 1.024834 -1.667326 -0.856172 18 6 0 4.056103 -1.015170 0.165054 19 1 0 4.480599 -0.057907 0.462802 20 1 0 4.261625 -1.741439 0.956092 21 1 0 4.497816 -1.373259 -0.762415 22 8 0 2.041896 -1.664399 -0.865178 23 8 0 1.925053 -0.143957 0.773413 24 1 0 0.934404 2.129233 -1.783298 25 7 0 0.431011 1.865285 -0.944601 26 1 0 1.062711 1.312691 -0.373562 27 6 0 -0.005750 3.053288 -0.212237 28 1 0 -0.758592 3.583699 -0.799461 29 1 0 -0.479593 2.737955 0.720020 30 1 0 0.802266 3.752610 0.033836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.841631 0.000000 3 H 2.879243 0.984024 0.000000 4 H 2.682719 0.958461 1.521480 0.000000 5 C 1.502247 3.086726 3.553298 2.922717 0.000000 6 H 2.115934 3.072903 3.694111 2.634089 1.087780 7 H 2.125493 4.173219 4.588422 3.995814 1.094156 8 H 2.161292 2.871151 3.440535 3.010888 1.088275 9 C 3.898767 5.169893 4.424137 5.053306 5.396812 10 N 1.335269 3.231802 2.986331 3.419689 2.444886 11 H 1.995865 3.591636 3.074707 3.760630 3.351441 12 C 2.478972 3.608592 3.475282 4.091915 2.931156 13 H 3.325559 4.406870 4.082665 4.942905 3.975829 14 H 2.856967 2.995385 2.950777 3.672589 3.102955 15 H 2.819164 4.255992 4.317964 4.660303 2.803451 16 O 1.243858 3.174336 3.092516 2.698531 2.379855 17 H 2.449490 3.985069 3.525151 3.608021 3.841044 18 C 5.365925 6.594414 5.801686 6.460583 6.854770 19 H 5.962096 6.891824 6.014555 6.882868 7.463240 20 H 5.644171 7.252614 6.515885 7.114748 7.088119 21 H 5.825867 6.929221 6.169490 6.671398 7.283093 22 O 3.427120 4.807753 4.222107 4.460609 4.844113 23 O 3.576958 4.717932 3.930899 4.821111 5.047451 24 H 4.578088 3.272635 2.358428 3.528575 5.658824 25 N 3.866838 2.784735 1.807010 3.201203 4.947097 26 H 3.665610 3.385466 2.426408 3.684835 4.948184 27 C 4.717806 3.367540 2.560663 4.074223 5.607944 28 H 5.149658 3.200994 2.605327 3.983891 5.814861 29 H 4.369492 3.434273 2.757069 4.222247 5.177261 30 H 5.639111 4.440364 3.595502 5.101432 6.624014 6 7 8 9 10 6 H 0.000000 7 H 1.772735 0.000000 8 H 1.777555 1.777604 0.000000 9 C 5.809011 5.804876 5.950249 0.000000 10 N 3.304685 2.884530 2.665586 3.538097 0.000000 11 H 4.088875 3.796769 3.637243 2.611039 1.019732 12 C 3.929026 3.277041 2.616281 4.706949 1.448059 13 H 4.976859 4.233427 3.704029 4.625026 2.061481 14 H 3.953021 3.696667 2.490339 5.220395 2.105003 15 H 3.874258 2.828427 2.430881 5.503451 2.110609 16 O 2.500906 2.929688 3.214905 3.377459 2.247320 17 H 4.043795 4.311743 4.572695 1.948036 2.767557 18 C 7.245513 7.193287 7.436032 1.498483 4.973844 19 H 7.909240 7.865975 7.923542 2.128264 5.395412 20 H 7.554148 7.266014 7.714562 2.102382 5.201427 21 H 7.527751 7.651878 7.942495 2.147471 5.650608 22 O 5.053328 5.262724 5.560465 1.305071 3.539204 23 O 5.629622 5.491123 5.408268 1.225241 2.844027 24 H 5.813141 6.600484 5.690159 3.891150 4.366281 25 N 5.250944 5.855538 4.909115 3.626045 3.487088 26 H 5.361751 5.730510 5.046845 2.702004 3.117893 27 C 6.041404 6.495712 5.300987 4.717318 4.075321 28 H 6.131331 6.779025 5.384777 5.639948 4.686610 29 H 5.775730 5.968219 4.773836 4.786959 3.521565 30 H 7.085801 7.470344 6.344418 4.968714 4.890203 11 12 13 14 15 11 H 0.000000 12 C 2.110858 0.000000 13 H 2.272591 1.090009 0.000000 14 H 2.712401 1.094380 1.776879 0.000000 15 H 2.936282 1.091029 1.764454 1.783467 0.000000 16 O 2.420698 3.598534 4.304517 3.948862 4.025823 17 H 2.309138 4.192274 4.566664 4.629346 4.831279 18 C 4.020728 6.066727 5.832859 6.614392 6.845450 19 H 4.386506 6.315345 5.940346 6.782630 7.175228 20 H 4.300332 6.253655 5.954341 6.947565 6.911117 21 H 4.753773 6.853390 6.732991 7.348082 7.624883 22 O 2.861235 4.912741 5.108878 5.386781 5.604839 23 O 1.825979 3.767983 3.539361 4.261984 4.648822 24 H 3.867427 4.978694 5.140011 4.623967 6.012455 25 N 3.039204 3.988899 4.139445 3.645230 5.036557 26 H 2.421782 3.782247 3.780785 3.717797 4.840223 27 C 3.742446 4.061614 4.021124 3.498343 5.107808 28 H 4.532609 4.569813 4.689555 3.792133 5.533406 29 H 3.310163 3.205211 3.065722 2.647394 4.224416 30 H 4.402594 4.860929 4.613512 4.393972 5.920884 16 17 18 19 20 16 O 0.000000 17 H 1.547601 0.000000 18 C 4.771045 3.264475 0.000000 19 H 5.495359 4.033886 1.088670 0.000000 20 H 5.121810 3.710338 1.093366 1.767927 0.000000 21 H 5.030652 3.486670 1.087905 1.797667 1.773305 22 O 2.555828 1.017106 2.353700 3.208056 2.872309 23 O 3.451769 2.405534 2.381278 2.575791 2.836352 24 H 4.383154 3.909169 4.840284 4.733292 5.792821 25 N 3.899934 3.583264 4.761265 4.698789 5.594167 26 H 3.633805 3.019081 3.830070 3.776242 4.618306 27 C 5.049569 4.874521 5.761367 5.501141 6.524178 28 H 5.512837 5.545907 6.727642 6.504132 7.526065 29 H 4.940324 4.914690 5.913245 5.699694 6.526857 30 H 5.899754 5.497032 5.773768 5.313586 6.557615 21 22 23 24 25 21 H 0.000000 22 O 2.475250 0.000000 23 O 3.238682 2.238387 0.000000 24 H 5.099761 4.057232 3.561679 0.000000 25 N 5.201948 3.880712 3.036575 1.013157 0.000000 26 H 4.377840 3.172311 2.044752 1.634185 1.015131 27 C 6.338701 5.184184 3.862886 2.050854 1.462351 28 H 7.225139 5.948915 4.855029 2.439189 2.095034 29 H 6.623768 5.315213 3.753744 2.938798 2.088472 30 H 6.369117 5.629290 4.121998 2.440244 2.158047 26 27 28 29 30 26 H 0.000000 27 C 2.048735 0.000000 28 H 2.942110 1.092217 0.000000 29 H 2.367699 1.092276 1.761234 0.000000 30 H 2.487370 1.096582 1.777412 1.773002 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8553955 0.5547326 0.4372633 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 807.5089850534 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 807.4890593244 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.99D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001460 -0.001059 -0.001386 Rot= 1.000000 0.000031 0.000013 0.000246 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15513228. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2269. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2266 1552. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2269. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 1906 1763. Error on total polarization charges = 0.00551 SCF Done: E(RwB97XD) = -649.938095621 A.U. after 14 cycles NFock= 14 Conv=0.60D-10 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 -0.000125998 0.000061068 0.000085445 2 8 -0.000329561 0.000235501 -0.000776882 3 1 -0.000428466 0.000405599 -0.000531669 4 1 -0.000332602 -0.000116593 0.000350943 5 6 -0.000159478 0.000006635 0.000054806 6 1 -0.000078109 -0.000458911 0.000183408 7 1 -0.000265133 0.000342248 0.000431162 8 1 -0.000185906 0.000140667 -0.000377450 9 6 0.000573538 -0.000447816 -0.000104461 10 7 -0.000287058 0.000173570 0.000098755 11 1 -0.000281997 0.000079246 0.000214174 12 6 -0.000475045 0.000004588 0.000093750 13 1 -0.000612706 0.000157525 0.000116840 14 1 -0.000655182 -0.000115110 0.000089127 15 1 -0.000362910 -0.000143598 0.000082649 16 8 -0.000021621 0.000129912 0.000182749 17 1 0.000752437 -0.000454774 0.000045059 18 6 0.000626190 -0.000155703 -0.000118299 19 1 0.000427317 -0.000085720 -0.000059509 20 1 0.000880293 -0.000167004 -0.000203706 21 1 0.000739992 0.000044832 -0.000145954 22 8 0.000687868 -0.000732945 0.000056795 23 8 0.000398806 -0.000446024 -0.000316201 24 1 -0.000031319 0.000284157 0.000104632 25 7 -0.000174889 0.000246170 -0.000016407 26 1 -0.000326778 0.000036041 -0.000051037 27 6 -0.000018312 0.000233081 0.000107398 28 1 0.000061754 0.000398129 0.000154862 29 1 -0.000066004 0.000233395 0.000083115 30 1 0.000070880 0.000111835 0.000165906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000880293 RMS 0.000326061 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 = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 3.09740 # 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 6 0 -1.286217 -1.484075 -0.058396 2 8 0 -2.042810 0.772494 -1.632184 3 1 0 -1.140786 1.077637 -1.385092 4 1 0 -1.870153 0.018011 -2.197722 5 6 0 -2.744594 -1.840362 -0.126647 6 1 0 -2.983467 -2.127481 -1.148377 7 1 0 -2.931932 -2.695277 0.530168 8 1 0 -3.382827 -1.012819 0.177501 9 6 0 2.577042 -0.899659 0.044284 10 7 0 -0.850168 -0.752401 0.970381 11 1 0 0.138122 -0.504286 0.937831 12 6 0 -1.680252 0.000879 1.887448 13 1 0 -1.031456 0.423301 2.654685 14 1 0 -2.195299 0.816899 1.371179 15 1 0 -2.415812 -0.635880 2.381506 16 8 0 -0.500258 -1.919611 -0.918025 17 1 0 1.037656 -1.675506 -0.854828 18 6 0 4.066678 -1.017866 0.162789 19 1 0 4.487776 -0.059407 0.461663 20 1 0 4.276616 -1.744557 0.952332 21 1 0 4.510251 -1.372480 -0.765258 22 8 0 2.052872 -1.677789 -0.863926 23 8 0 1.931713 -0.151056 0.767837 24 1 0 0.933693 2.134150 -1.781565 25 7 0 0.427521 1.869404 -0.944749 26 1 0 1.056750 1.313060 -0.374426 27 6 0 -0.006081 3.057377 -0.210240 28 1 0 -0.757397 3.590934 -0.796639 29 1 0 -0.480864 2.742018 0.721502 30 1 0 0.803684 3.754351 0.036970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.853304 0.000000 3 H 2.888536 0.983776 0.000000 4 H 2.678424 0.958587 1.521562 0.000000 5 C 1.502818 3.096152 3.559579 2.916770 0.000000 6 H 2.117235 3.086869 3.704631 2.635096 1.087855 7 H 2.126451 4.182312 4.594704 3.991326 1.094249 8 H 2.161829 2.873665 3.440705 2.998746 1.088428 9 C 3.908561 5.191308 4.446915 5.064212 5.406843 10 N 1.335615 3.243616 2.996957 3.416252 2.444581 11 H 1.995293 3.604387 3.087727 3.760007 3.350860 12 C 2.479246 3.621415 3.487112 4.089617 2.929091 13 H 3.326229 4.418373 4.093887 4.941005 3.974270 14 H 2.857376 3.007560 2.962603 3.671648 3.099395 15 H 2.819316 4.269936 4.330022 4.657751 2.801733 16 O 1.243537 3.183853 3.100310 2.696036 2.381093 17 H 2.464007 4.010768 3.550575 3.623080 3.855235 18 C 5.377709 6.614618 5.822778 6.472326 6.866855 19 H 5.969852 6.908315 6.031922 6.892139 7.471619 20 H 5.659905 7.276704 6.540380 7.128271 7.104278 21 H 5.840475 6.949467 6.190435 6.685429 7.297911 22 O 3.440337 4.834121 4.250110 4.477150 4.856510 23 O 3.579759 4.733908 3.947789 4.824656 5.051901 24 H 4.581360 3.276583 2.361541 3.537341 5.662623 25 N 3.868893 2.788963 1.811183 3.205761 4.949138 26 H 3.662421 3.388427 2.430233 3.683520 4.945268 27 C 4.720867 3.375038 2.566555 4.081984 5.611978 28 H 5.155615 3.208431 2.609584 3.995878 5.822098 29 H 4.372264 3.443623 2.764670 4.227553 5.180931 30 H 5.640734 4.447480 3.601114 5.109157 6.627055 6 7 8 9 10 6 H 0.000000 7 H 1.772726 0.000000 8 H 1.777614 1.777173 0.000000 9 C 5.818010 5.814561 5.962431 0.000000 10 N 3.306197 2.881370 2.666615 3.553183 0.000000 11 H 4.090396 3.793660 3.637827 2.627371 1.019479 12 C 3.929951 3.267747 2.617301 4.725756 1.448269 13 H 4.977963 4.225034 3.705109 4.646038 2.062043 14 H 3.954586 3.685826 2.486556 5.242372 2.105403 15 H 3.873910 2.816904 2.436152 5.519128 2.110945 16 O 2.502518 2.934613 3.214289 3.381733 2.247419 17 H 4.057077 4.326172 4.587540 1.944235 2.783413 18 C 7.256372 7.206193 7.449521 1.499011 4.989795 19 H 7.917615 7.874298 7.933230 2.128646 5.406726 20 H 7.567589 7.283217 7.733231 2.104033 5.221936 21 H 7.541393 7.669029 7.957313 2.148538 5.668424 22 O 5.064370 5.275135 5.574368 1.305790 3.556497 23 O 5.633571 5.494050 5.416223 1.224902 2.853332 24 H 5.822935 6.603827 5.689789 3.903629 4.368930 25 N 5.258459 5.856416 4.907688 3.642298 3.489136 26 H 5.362804 5.726660 5.042239 2.717118 3.116243 27 C 6.052081 6.496294 5.302759 4.732382 4.076857 28 H 6.146494 6.782733 5.388542 5.656064 4.689939 29 H 5.785455 5.967288 4.776624 4.803251 3.522683 30 H 7.095316 7.469656 6.346065 4.980428 4.890532 11 12 13 14 15 11 H 0.000000 12 C 2.112687 0.000000 13 H 2.275064 1.089968 0.000000 14 H 2.716280 1.094392 1.776749 0.000000 15 H 2.936680 1.091148 1.764350 1.783242 0.000000 16 O 2.419685 3.598798 4.305306 3.949950 4.025446 17 H 2.322616 4.209200 4.582892 4.649644 4.845732 18 C 4.037080 6.086009 5.854697 6.636184 6.862310 19 H 4.398198 6.330961 5.958546 6.801370 7.188717 20 H 4.320372 6.277362 5.981073 6.972960 6.932553 21 H 4.771770 6.873521 6.755098 7.370356 7.642974 22 O 2.879185 4.931958 5.129160 5.409818 5.620279 23 O 1.835930 3.784561 3.559557 4.281727 4.662612 24 H 3.871614 4.984497 5.144816 4.633092 6.018589 25 N 3.043397 3.994425 4.144364 3.653830 5.042317 26 H 2.422528 3.785375 3.785206 3.724129 4.842748 27 C 3.744904 4.067594 4.024617 3.509032 5.115085 28 H 4.536647 4.576513 4.692616 3.802929 5.542283 29 H 3.311862 3.211200 3.068680 2.658468 4.232001 30 H 4.403466 4.866493 4.616932 4.404842 5.927573 16 17 18 19 20 16 O 0.000000 17 H 1.558448 0.000000 18 C 4.778934 3.262363 0.000000 19 H 5.499490 4.030913 1.088712 0.000000 20 H 5.132972 3.709644 1.093404 1.767788 0.000000 21 H 5.042607 3.486942 1.088016 1.797221 1.772891 22 O 2.565127 1.015260 2.354794 3.210157 2.871983 23 O 3.447376 2.399235 2.382335 2.575966 2.841101 24 H 4.385760 3.922133 4.850908 4.740809 5.804627 25 N 3.901041 3.598157 4.775608 4.709987 5.610273 26 H 3.629040 3.026991 3.844670 3.788754 4.634312 27 C 5.051295 4.889281 5.773571 5.510041 6.538474 28 H 5.517876 5.564260 6.740418 6.513076 7.541064 29 H 4.941579 4.930034 5.926975 5.709893 6.543413 30 H 5.899671 5.507576 5.782475 5.319554 6.567886 21 22 23 24 25 21 H 0.000000 22 O 2.478237 0.000000 23 O 3.238999 2.237911 0.000000 24 H 5.110880 4.077438 3.566183 0.000000 25 N 5.216389 3.902676 3.045949 1.013194 0.000000 26 H 4.392214 3.190149 2.052793 1.633822 1.015242 27 C 6.350507 5.204651 3.873722 2.050510 1.462462 28 H 7.237719 5.971732 4.866352 2.439690 2.095145 29 H 6.637076 5.335550 3.767300 2.938677 2.088782 30 H 6.377037 5.646258 4.130232 2.439062 2.158309 26 27 28 29 30 26 H 0.000000 27 C 2.049197 0.000000 28 H 2.942465 1.092255 0.000000 29 H 2.367960 1.092251 1.761215 0.000000 30 H 2.488612 1.096633 1.777239 1.772982 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8532675 0.5517666 0.4351117 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 806.3206925205 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 806.3008362869 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.99D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001543 -0.001067 -0.001281 Rot= 1.000000 0.000068 -0.000003 0.000234 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15458700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2253. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2266 1583. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2251. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2236 1753. Error on total polarization charges = 0.00551 SCF Done: E(RwB97XD) = -649.938382493 A.U. after 14 cycles NFock= 14 Conv=0.59D-10 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 -0.000070616 0.000064776 0.000086301 2 8 -0.000256523 0.000014893 -0.000707457 3 1 -0.000369649 0.000329344 -0.000423330 4 1 -0.000297588 0.000053789 0.000355317 5 6 -0.000120731 0.000014032 0.000035726 6 1 0.000011798 -0.000429543 0.000193465 7 1 -0.000201045 0.000384910 0.000392127 8 1 -0.000104528 0.000140680 -0.000417805 9 6 0.000477312 -0.000392445 -0.000097285 10 7 -0.000230389 0.000178566 0.000075053 11 1 -0.000228737 0.000124963 0.000194802 12 6 -0.000412639 0.000004579 0.000068195 13 1 -0.000566152 0.000148425 0.000098312 14 1 -0.000594034 -0.000115870 0.000065442 15 1 -0.000296449 -0.000156523 0.000033212 16 8 0.000028545 0.000109590 0.000171495 17 1 0.000577477 -0.000463319 0.000075396 18 6 0.000521981 -0.000143982 -0.000120770 19 1 0.000348703 -0.000088320 -0.000065830 20 1 0.000744496 -0.000157539 -0.000214772 21 1 0.000601634 0.000044978 -0.000152705 22 8 0.000575419 -0.000659009 0.000123938 23 8 0.000364636 -0.000355795 -0.000312464 24 1 -0.000054111 0.000240984 0.000097532 25 7 -0.000175223 0.000210834 -0.000006039 26 1 -0.000334852 0.000028985 -0.000058870 27 6 -0.000017816 0.000209348 0.000105454 28 1 0.000074399 0.000378738 0.000155520 29 1 -0.000072227 0.000208573 0.000079192 30 1 0.000076912 0.000071355 0.000170846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744496 RMS 0.000286429 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 = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 3.19733 # 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 6 0 -1.287185 -1.482573 -0.056833 2 8 0 -2.048939 0.777155 -1.641539 3 1 0 -1.148074 1.083845 -1.392985 4 1 0 -1.874702 0.014510 -2.195222 5 6 0 -2.745831 -1.839629 -0.125971 6 1 0 -2.982571 -2.136693 -1.145405 7 1 0 -2.935817 -2.687793 0.538901 8 1 0 -3.384792 -1.008993 0.168569 9 6 0 2.586193 -0.907305 0.042479 10 7 0 -0.854253 -0.748521 0.971937 11 1 0 0.134101 -0.501358 0.941552 12 6 0 -1.688523 0.000963 1.888608 13 1 0 -1.042819 0.426447 2.656695 14 1 0 -2.207342 0.814579 1.372284 15 1 0 -2.421676 -0.639340 2.381902 16 8 0 -0.499314 -1.917736 -0.914510 17 1 0 1.049229 -1.684863 -0.852552 18 6 0 4.076760 -1.020666 0.160136 19 1 0 4.494572 -0.061136 0.460263 20 1 0 4.291146 -1.748045 0.947885 21 1 0 4.521797 -1.371633 -0.768719 22 8 0 2.063043 -1.691965 -0.861543 23 8 0 1.938456 -0.157143 0.761774 24 1 0 0.932377 2.138969 -1.779812 25 7 0 0.423404 1.873559 -0.944868 26 1 0 1.050019 1.313205 -0.375425 27 6 0 -0.006446 3.061541 -0.207960 28 1 0 -0.755826 3.598876 -0.793450 29 1 0 -0.482462 2.746176 0.723125 30 1 0 0.805474 3.755568 0.040685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.863204 0.000000 3 H 2.896749 0.983563 0.000000 4 H 2.675657 0.958410 1.521528 0.000000 5 C 1.503302 3.103250 3.564386 2.911785 0.000000 6 H 2.118301 3.099731 3.714639 2.637644 1.087906 7 H 2.127309 4.188882 4.599289 3.987961 1.094318 8 H 2.162185 2.872511 3.438216 2.985873 1.088569 9 C 3.917123 5.211312 4.468779 5.075099 5.415541 10 N 1.335900 3.253494 3.006120 3.413858 2.444173 11 H 1.994896 3.615608 3.099501 3.760420 3.350310 12 C 2.479252 3.632398 3.497652 4.088094 2.926466 13 H 3.326756 4.428328 4.104042 4.939921 3.972226 14 H 2.857617 3.018215 2.973427 3.671220 3.095086 15 H 2.818784 4.281760 4.340645 4.655831 2.799142 16 O 1.243269 3.192546 3.107944 2.695457 2.382169 17 H 2.476473 4.035180 3.575745 3.638681 3.867085 18 C 5.388167 6.633429 5.842948 6.483764 6.877522 19 H 5.976335 6.923716 6.048550 6.901084 7.478645 20 H 5.674303 7.299208 6.563870 7.141666 7.119031 21 H 5.853491 6.968047 6.210195 6.698619 7.310989 22 O 3.451874 4.859357 4.277712 4.494062 4.867046 23 O 3.582128 4.748489 3.963547 4.828402 5.055828 24 H 4.583741 3.280534 2.364571 3.544797 5.665125 25 N 3.870186 2.792836 1.814938 3.209476 4.949990 26 H 3.657922 3.390270 2.433032 3.681339 4.940755 27 C 4.723570 3.383098 2.572719 4.089497 5.615374 28 H 5.161983 3.217686 2.615087 4.008057 5.829492 29 H 4.374727 3.452902 2.772058 4.232857 5.183957 30 H 5.641530 4.455166 3.606919 5.116458 6.629161 6 7 8 9 10 6 H 0.000000 7 H 1.772790 0.000000 8 H 1.777644 1.776821 0.000000 9 C 5.825256 5.823158 5.973183 0.000000 10 N 3.307552 2.877708 2.667747 3.567321 0.000000 11 H 4.091865 3.790386 3.638380 2.643082 1.019243 12 C 3.930569 3.256818 2.618372 4.744085 1.448454 13 H 4.978784 4.215090 3.706224 4.667199 2.062648 14 H 3.955976 3.673120 2.482082 5.264147 2.105804 15 H 3.872798 2.803062 2.441941 5.533847 2.111099 16 O 2.503561 2.939717 3.213232 3.384843 2.247605 17 H 4.067594 4.338502 4.600004 1.941118 2.797989 18 C 7.265268 7.217965 7.461567 1.499494 5.004795 19 H 7.924252 7.881382 7.941530 2.128956 5.417032 20 H 7.578910 7.299273 7.750714 2.105580 5.241637 21 H 7.552665 7.684930 7.970206 2.149466 5.685074 22 O 5.073124 5.285974 5.586278 1.306381 3.572443 23 O 5.636707 5.496581 5.423515 1.224619 2.862363 24 H 5.831859 6.605830 5.687161 3.916074 4.370557 25 N 5.265264 5.855926 4.904203 3.658649 3.490252 26 H 5.362504 5.721089 5.035482 2.732241 3.113254 27 C 6.062819 6.495680 5.303230 4.747235 4.077685 28 H 6.162712 6.785995 5.391604 5.672172 4.693202 29 H 5.795202 5.964974 4.778321 4.819528 3.523215 30 H 7.104565 7.467422 6.346317 4.991327 4.889658 11 12 13 14 15 11 H 0.000000 12 C 2.114521 0.000000 13 H 2.277647 1.089921 0.000000 14 H 2.720216 1.094411 1.776647 0.000000 15 H 2.936944 1.091256 1.764273 1.783017 0.000000 16 O 2.419155 3.599041 4.306286 3.951245 4.024439 17 H 2.336013 4.225074 4.598816 4.669300 4.858188 18 C 4.052759 6.104902 5.876822 6.657880 6.878323 19 H 4.408984 6.346234 5.977018 6.820140 7.201493 20 H 4.339965 6.300828 6.008297 6.998393 6.953245 21 H 4.788976 6.893002 6.777279 7.392208 7.659928 22 O 2.896466 4.950109 5.148985 5.432213 5.633885 23 O 1.845671 3.801280 3.580406 4.301699 4.676332 24 H 3.874841 4.989738 5.149439 4.641934 6.023997 25 N 3.046721 3.999430 4.149121 3.662166 5.047429 26 H 2.421977 3.787801 3.789467 3.730082 4.844373 27 C 3.746383 4.073343 4.027908 3.519937 5.122231 28 H 4.540278 4.583485 4.695762 3.814395 5.551612 29 H 3.312754 3.217006 3.071456 2.669773 4.239553 30 H 4.402695 4.871540 4.619821 4.415839 5.933887 16 17 18 19 20 16 O 0.000000 17 H 1.567180 0.000000 18 C 4.785401 3.260774 0.000000 19 H 5.502351 4.028693 1.088733 0.000000 20 H 5.142550 3.708854 1.093431 1.767716 0.000000 21 H 5.052826 3.487675 1.088121 1.796814 1.772460 22 O 2.572830 1.013880 2.355743 3.212336 2.870822 23 O 3.442723 2.393889 2.383272 2.575627 2.846183 24 H 4.388091 3.936389 4.861464 4.748434 5.816402 25 N 3.902083 3.614215 4.790050 4.721424 5.626541 26 H 3.623538 3.035797 3.859397 3.801596 4.650517 27 C 5.053251 4.904927 5.785540 5.518767 6.552663 28 H 5.523899 5.583871 6.753028 6.521822 7.556040 29 H 4.943097 4.946003 5.940754 5.720224 6.560173 30 H 5.899259 5.518658 5.790336 5.324727 6.577437 21 22 23 24 25 21 H 0.000000 22 O 2.481270 0.000000 23 O 3.238988 2.237489 0.000000 24 H 5.121579 4.098497 3.569872 0.000000 25 N 5.230595 3.925343 3.054794 1.013226 0.000000 26 H 4.406391 3.208360 2.060211 1.633410 1.015336 27 C 6.361798 5.225493 3.883679 2.050182 1.462569 28 H 7.249819 5.995303 4.877044 2.440137 2.095287 29 H 6.650155 5.356105 3.780424 2.938565 2.089080 30 H 6.383916 5.663136 4.136778 2.437972 2.158530 26 27 28 29 30 26 H 0.000000 27 C 2.049595 0.000000 28 H 2.942807 1.092291 0.000000 29 H 2.368272 1.092230 1.761200 0.000000 30 H 2.489596 1.096682 1.777074 1.772957 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8513761 0.5490512 0.4330889 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 805.2409618297 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 805.2211702393 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.99D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001619 -0.001142 -0.001076 Rot= 1.000000 0.000111 -0.000022 0.000207 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15513228. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2254. Iteration 1 A*A^-1 deviation from orthogonality is 4.47D-15 for 2259 1616. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2254. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2247 1743. Error on total polarization charges = 0.00551 SCF Done: E(RwB97XD) = -649.938632457 A.U. after 14 cycles NFock= 14 Conv=0.57D-10 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 -0.000018660 0.000065033 0.000080629 2 8 -0.000245580 0.000078795 -0.000482948 3 1 -0.000311368 0.000285006 -0.000348751 4 1 -0.000214488 -0.000026424 0.000183753 5 6 -0.000088535 0.000016920 0.000021862 6 1 0.000087232 -0.000410394 0.000198415 7 1 -0.000154633 0.000412418 0.000357665 8 1 -0.000029774 0.000133566 -0.000452627 9 6 0.000380726 -0.000334913 -0.000084765 10 7 -0.000184251 0.000163794 0.000070855 11 1 -0.000174842 0.000154396 0.000171700 12 6 -0.000354039 0.000003776 0.000045230 13 1 -0.000515354 0.000138691 0.000080090 14 1 -0.000527899 -0.000115809 0.000042643 15 1 -0.000240518 -0.000156135 -0.000001321 16 8 0.000063889 0.000082432 0.000167489 17 1 0.000474437 -0.000447647 0.000115080 18 6 0.000428239 -0.000132700 -0.000123350 19 1 0.000286842 -0.000087970 -0.000068782 20 1 0.000622777 -0.000152585 -0.000220926 21 1 0.000477548 0.000042367 -0.000160418 22 8 0.000439660 -0.000597724 0.000169570 23 8 0.000319119 -0.000273067 -0.000302271 24 1 -0.000079388 0.000202508 0.000083734 25 7 -0.000185108 0.000172720 0.000010197 26 1 -0.000326683 0.000022316 -0.000062663 27 6 -0.000017172 0.000187394 0.000105061 28 1 0.000086587 0.000357103 0.000154604 29 1 -0.000079445 0.000182827 0.000075489 30 1 0.000080677 0.000033305 0.000174756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622777 RMS 0.000248088 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 = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 3.29724 # 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 6 0 -1.287327 -1.481052 -0.055108 2 8 0 -2.054842 0.781058 -1.649909 3 1 0 -1.155182 1.090020 -1.400369 4 1 0 -1.878747 0.011790 -2.193617 5 6 0 -2.746160 -1.838714 -0.125501 6 1 0 -2.980012 -2.146890 -1.142352 7 1 0 -2.939360 -2.679126 0.548336 8 1 0 -3.385698 -1.004449 0.157832 9 6 0 2.594679 -0.914692 0.040743 10 7 0 -0.857677 -0.744470 0.973538 11 1 0 0.130609 -0.497603 0.945323 12 6 0 -1.696596 0.001012 1.889489 13 1 0 -1.054412 0.429810 2.658613 14 1 0 -2.219364 0.811971 1.372916 15 1 0 -2.427195 -0.643167 2.381737 16 8 0 -0.497528 -1.916244 -0.910656 17 1 0 1.059512 -1.695087 -0.849194 18 6 0 4.086118 -1.023497 0.157127 19 1 0 4.500945 -0.063100 0.458626 20 1 0 4.304902 -1.751910 0.942742 21 1 0 4.532085 -1.370719 -0.772811 22 8 0 2.072216 -1.706663 -0.857989 23 8 0 1.945037 -0.162049 0.755325 24 1 0 0.930219 2.143552 -1.778097 25 7 0 0.418635 1.877608 -0.944880 26 1 0 1.042692 1.313133 -0.376559 27 6 0 -0.006864 3.065657 -0.205348 28 1 0 -0.753851 3.607395 -0.789901 29 1 0 -0.484463 2.750312 0.724914 30 1 0 0.807628 3.756112 0.045029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.872214 0.000000 3 H 2.904754 0.983420 0.000000 4 H 2.674243 0.958332 1.521633 0.000000 5 C 1.503686 3.108850 3.568470 2.907554 0.000000 6 H 2.119109 3.112304 3.724803 2.641560 1.087955 7 H 2.128084 4.193749 4.602956 3.985504 1.094384 8 H 2.162326 2.868300 3.433655 2.972029 1.088707 9 C 3.924273 5.229906 4.489670 5.085496 5.422731 10 N 1.336138 3.262348 3.014846 3.412534 2.443691 11 H 1.994636 3.625796 3.110639 3.761640 3.349782 12 C 2.479006 3.641998 3.507453 4.087181 2.923416 13 H 3.327149 4.437072 4.113559 4.939475 3.969824 14 H 2.857604 3.027457 2.983438 3.671031 3.090129 15 H 2.817723 4.291997 4.350434 4.654420 2.795946 16 O 1.243035 3.201119 3.116079 2.696492 2.383028 17 H 2.486772 4.058527 3.600762 3.654350 3.876532 18 C 5.397065 6.650804 5.862080 6.494416 6.886543 19 H 5.981522 6.938074 6.064432 6.909449 7.484286 20 H 5.687011 7.320117 6.586293 7.154363 7.132051 21 H 5.864539 6.984773 6.228489 6.710349 7.321944 22 O 3.461509 4.883492 4.304847 4.510775 4.875522 23 O 3.583957 4.761684 3.978198 4.831957 5.059089 24 H 4.585188 3.283810 2.366750 3.550684 5.666151 25 N 3.870736 2.795993 1.817874 3.212256 4.949581 26 H 3.652368 3.391054 2.434876 3.678316 4.934832 27 C 4.725963 3.391219 2.578732 4.096739 5.618093 28 H 5.168830 3.228060 2.621243 4.020471 5.837022 29 H 4.376924 3.461768 2.779076 4.238084 5.186293 30 H 5.641520 4.462902 3.612458 5.123290 6.630276 6 7 8 9 10 6 H 0.000000 7 H 1.772951 0.000000 8 H 1.777703 1.776585 0.000000 9 C 5.830541 5.830649 5.982196 0.000000 10 N 3.308788 2.873517 2.669055 3.580201 0.000000 11 H 4.093225 3.786998 3.638880 2.657794 1.019042 12 C 3.930992 3.244425 2.619667 4.761451 1.448618 13 H 4.979423 4.203782 3.707547 4.687941 2.063278 14 H 3.957274 3.658700 2.477125 5.284985 2.106230 15 H 3.871175 2.787257 2.448470 5.547359 2.111084 16 O 2.503918 2.945028 3.211628 3.386740 2.247876 17 H 4.075270 4.348840 4.609878 1.938489 2.810985 18 C 7.271923 7.228520 7.471840 1.499925 5.018515 19 H 7.929063 7.887318 7.948318 2.129246 5.426254 20 H 7.587727 7.314002 7.766602 2.106988 5.260048 21 H 7.561124 7.699341 7.980697 2.150202 5.700127 22 O 5.079338 5.295218 5.595875 1.306867 3.586722 23 O 5.638872 5.498714 5.429859 1.224392 2.870894 24 H 5.839689 6.606372 5.681977 3.928290 4.371354 25 N 5.271279 5.854029 4.898487 3.674719 3.490644 26 H 5.361003 5.714045 5.026669 2.747000 3.109324 27 C 6.073569 6.493852 5.302281 4.761488 4.078079 28 H 6.179952 6.788791 5.393878 5.687873 4.696725 29 H 5.804914 5.961250 4.778805 4.835437 3.523436 30 H 7.113475 7.463614 6.345049 5.000998 4.887802 11 12 13 14 15 11 H 0.000000 12 C 2.116304 0.000000 13 H 2.280292 1.089872 0.000000 14 H 2.724003 1.094435 1.776564 0.000000 15 H 2.937147 1.091352 1.764220 1.782790 0.000000 16 O 2.419040 3.599228 4.307409 3.952540 4.022957 17 H 2.348855 4.239489 4.613954 4.687658 4.868529 18 C 4.067416 6.122947 5.898693 6.678787 6.893242 19 H 4.418768 6.360896 5.995406 6.838438 7.213457 20 H 4.358672 6.323530 6.035425 7.023146 6.972886 21 H 4.804925 6.911291 6.798935 7.412850 7.675420 22 O 2.912661 4.966762 5.167863 5.453266 5.645488 23 O 1.854952 3.817644 3.601318 4.321154 4.689680 24 H 3.877124 4.994178 5.153646 4.649931 6.028453 25 N 3.049173 4.003680 4.153450 3.669714 5.051676 26 H 2.420338 3.789503 3.793465 3.735350 4.845144 27 C 3.746968 4.078674 4.030797 3.530605 5.128975 28 H 4.543598 4.590631 4.698897 3.826212 5.561173 29 H 3.312981 3.222444 3.073884 2.680849 4.246760 30 H 4.400338 4.875853 4.621937 4.426503 5.939523 16 17 18 19 20 16 O 0.000000 17 H 1.573869 0.000000 18 C 4.790300 3.259457 0.000000 19 H 5.503982 4.027063 1.088735 0.000000 20 H 5.150284 3.707670 1.093455 1.767733 0.000000 21 H 5.060989 3.488525 1.088225 1.796462 1.772016 22 O 2.578814 1.012808 2.356476 3.214576 2.868722 23 O 3.437851 2.389318 2.384148 2.574973 2.851621 24 H 4.390086 3.951547 4.871857 4.756294 5.828042 25 N 3.903056 3.630982 4.804297 4.733016 5.642658 26 H 3.617515 3.045169 3.873900 3.814586 4.666589 27 C 5.055448 4.921014 5.796988 5.527235 6.566459 28 H 5.530902 5.604294 6.765155 6.530256 7.570679 29 H 4.944896 4.962181 5.954345 5.730662 6.576888 30 H 5.898508 5.529796 5.797045 5.328981 6.585979 21 22 23 24 25 21 H 0.000000 22 O 2.484163 0.000000 23 O 3.238657 2.237138 0.000000 24 H 5.131680 4.120062 3.572658 0.000000 25 N 5.244207 3.948276 3.062810 1.013259 0.000000 26 H 4.419948 3.226587 2.066773 1.632959 1.015416 27 C 6.372245 5.246289 3.892416 2.049864 1.462675 28 H 7.261063 6.019178 4.886761 2.440381 2.095448 29 H 6.662719 5.376505 3.792788 2.938459 2.089356 30 H 6.389432 5.679483 4.141281 2.437041 2.158706 26 27 28 29 30 26 H 0.000000 27 C 2.049932 0.000000 28 H 2.943137 1.092324 0.000000 29 H 2.368739 1.092213 1.761200 0.000000 30 H 2.490208 1.096728 1.776919 1.772957 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8496751 0.5466275 0.4312216 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 804.2732549449 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 804.2535223672 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.99D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001633 -0.001166 -0.000830 Rot= 1.000000 0.000143 -0.000035 0.000179 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15567852. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 5.16D-15 for 2275 414. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 2275. Iteration 1 A^-1*A deviation from orthogonality is 1.32D-15 for 2256 2243. Error on total polarization charges = 0.00551 SCF Done: E(RwB97XD) = -649.938852234 A.U. after 14 cycles NFock= 14 Conv=0.55D-10 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000017972 0.000059477 0.000068425 2 8 -0.000215478 0.000093368 -0.000348849 3 1 -0.000273464 0.000240477 -0.000285116 4 1 -0.000153502 -0.000037846 0.000088292 5 6 -0.000073838 0.000012950 0.000011768 6 1 0.000146352 -0.000396086 0.000212224 7 1 -0.000124017 0.000437891 0.000320564 8 1 0.000035792 0.000112786 -0.000482740 9 6 0.000293758 -0.000283083 -0.000071425 10 7 -0.000139912 0.000154925 0.000061559 11 1 -0.000129132 0.000160530 0.000151768 12 6 -0.000300831 0.000003220 0.000030225 13 1 -0.000462696 0.000127475 0.000062726 14 1 -0.000455745 -0.000115681 0.000019224 15 1 -0.000195499 -0.000145285 -0.000022324 16 8 0.000079705 0.000056821 0.000163896 17 1 0.000391651 -0.000417031 0.000150270 18 6 0.000347322 -0.000122310 -0.000122334 19 1 0.000238070 -0.000085709 -0.000067914 20 1 0.000516921 -0.000147743 -0.000223875 21 1 0.000369402 0.000040485 -0.000164636 22 8 0.000335369 -0.000533340 0.000210480 23 8 0.000278651 -0.000206872 -0.000294586 24 1 -0.000102822 0.000170377 0.000069829 25 7 -0.000186983 0.000153472 0.000014630 26 1 -0.000312618 0.000012615 -0.000063004 27 6 -0.000015853 0.000164940 0.000104090 28 1 0.000097970 0.000332696 0.000154405 29 1 -0.000086896 0.000158858 0.000073053 30 1 0.000080353 -0.000002376 0.000179376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533340 RMS 0.000219394 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 = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 3.39715 # 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 6 0 -1.286765 -1.479603 -0.053290 2 8 0 -2.060491 0.784330 -1.657430 3 1 0 -1.162117 1.096059 -1.407089 4 1 0 -1.882181 0.009901 -2.192908 5 6 0 -2.745705 -1.837713 -0.125233 6 1 0 -2.975928 -2.158171 -1.139164 7 1 0 -2.942727 -2.669335 0.558436 8 1 0 -3.385625 -0.999326 0.145290 9 6 0 2.602440 -0.921674 0.039167 10 7 0 -0.860445 -0.740356 0.975092 11 1 0 0.127696 -0.493362 0.949075 12 6 0 -1.704282 0.001060 1.890062 13 1 0 -1.065915 0.433314 2.660355 14 1 0 -2.230993 0.809189 1.373019 15 1 0 -2.432301 -0.647119 2.381076 16 8 0 -0.495075 -1.915212 -0.906566 17 1 0 1.068543 -1.705828 -0.844746 18 6 0 4.094677 -1.026304 0.153851 19 1 0 4.506924 -0.065284 0.456845 20 1 0 4.317749 -1.756137 0.936964 21 1 0 4.540966 -1.369713 -0.777468 22 8 0 2.080353 -1.721618 -0.853270 23 8 0 1.951357 -0.165709 0.748605 24 1 0 0.927207 2.147939 -1.776511 25 7 0 0.413312 1.881561 -0.944823 26 1 0 1.034900 1.312850 -0.377893 27 6 0 -0.007327 3.069649 -0.202392 28 1 0 -0.751458 3.616390 -0.785986 29 1 0 -0.486891 2.754295 0.726848 30 1 0 0.810098 3.755927 0.050085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.880505 0.000000 3 H 2.912446 0.983321 0.000000 4 H 2.674155 0.958265 1.521757 0.000000 5 C 1.503970 3.113239 3.571824 2.904244 0.000000 6 H 2.119634 3.124890 3.735198 2.647110 1.088003 7 H 2.128822 4.197166 4.605654 3.984088 1.094447 8 H 2.162247 2.861329 3.427026 2.957373 1.088840 9 C 3.930108 5.247077 4.509412 5.095274 5.428519 10 N 1.336339 3.270312 3.022947 3.412191 2.443177 11 H 1.994519 3.635179 3.121120 3.763634 3.349307 12 C 2.478568 3.650355 3.516272 4.086853 2.920114 13 H 3.327446 4.444734 4.122207 4.939609 3.967212 14 H 2.857357 3.035343 2.992289 3.671017 3.084766 15 H 2.816278 4.300792 4.359155 4.653562 2.792369 16 O 1.242823 3.209650 3.124616 2.699037 2.383657 17 H 2.495006 4.080710 3.625278 3.669882 3.883759 18 C 5.404471 6.666725 5.880038 6.504139 6.893991 19 H 5.985597 6.951470 6.079556 6.917189 7.488722 20 H 5.698039 7.339400 6.607461 7.166178 7.143340 21 H 5.873581 6.999533 6.245127 6.720388 7.330758 22 O 3.469297 4.906427 4.331238 4.527080 4.882044 23 O 3.585357 4.773521 3.991591 4.835220 5.061777 24 H 4.585872 3.286328 2.368164 3.554892 5.665901 25 N 3.870726 2.798468 1.820077 3.214050 4.948143 26 H 3.645997 3.390869 2.435801 3.674414 4.927765 27 C 4.728095 3.399308 2.584549 4.103570 5.620220 28 H 5.176151 3.239374 2.628018 4.032956 5.844729 29 H 4.378847 3.470123 2.785564 4.243054 5.187950 30 H 5.640771 4.470601 3.617719 5.129532 6.630482 6 7 8 9 10 6 H 0.000000 7 H 1.773199 0.000000 8 H 1.777806 1.776451 0.000000 9 C 5.834002 5.837195 5.989509 0.000000 10 N 3.309915 2.868878 2.670612 3.591714 0.000000 11 H 4.094486 3.783511 3.639436 2.671281 1.018875 12 C 3.931357 3.230786 2.621433 4.777563 1.448768 13 H 4.979989 4.191291 3.709321 4.707808 2.063936 14 H 3.958688 3.642834 2.472088 5.304444 2.106617 15 H 3.869224 2.769821 2.455934 5.559545 2.110975 16 O 2.503550 2.950582 3.209443 3.387644 2.248203 17 H 4.080323 4.357471 4.617242 1.936244 2.822223 18 C 7.276432 7.237976 7.480355 1.500290 5.030849 19 H 7.932244 7.892320 7.953731 2.129535 5.434424 20 H 7.594054 7.327464 7.780840 2.108234 5.277022 21 H 7.566782 7.712284 7.988711 2.150701 5.713388 22 O 5.083138 5.303057 5.603190 1.307260 3.599177 23 O 5.640187 5.500579 5.435281 1.224212 2.878845 24 H 5.846645 6.605641 5.674427 3.940256 4.371415 25 N 5.276756 5.850935 4.890785 3.690345 3.490412 26 H 5.358569 5.705789 5.016066 2.761199 3.104603 27 C 6.084425 6.490868 5.300032 4.774923 4.078041 28 H 6.198270 6.791131 5.395456 5.702941 4.700479 29 H 5.814604 5.956110 4.778131 4.850734 3.523315 30 H 7.122139 7.458291 6.342364 5.009248 4.884968 11 12 13 14 15 11 H 0.000000 12 C 2.118031 0.000000 13 H 2.282962 1.089821 0.000000 14 H 2.727596 1.094454 1.776492 0.000000 15 H 2.937321 1.091440 1.764184 1.782564 0.000000 16 O 2.419278 3.599362 4.308638 3.953767 4.021131 17 H 2.360733 4.252199 4.627913 4.704331 4.876751 18 C 4.080851 6.139856 5.919862 6.698470 6.906936 19 H 4.427548 6.374762 6.013368 6.855917 7.224545 20 H 4.376218 6.345155 6.061981 7.046776 6.991320 21 H 4.819325 6.928049 6.819579 7.431799 7.689278 22 O 2.927444 4.981661 5.185392 5.472572 5.655050 23 O 1.863675 3.833332 3.621816 4.339628 4.702465 24 H 3.878725 4.997758 5.157350 4.656825 6.031930 25 N 3.051014 4.007126 4.157264 3.676237 5.055031 26 H 2.417905 3.790453 3.797099 3.739709 4.845088 27 C 3.746886 4.083413 4.033137 3.540662 5.135092 28 H 4.546802 4.597795 4.701927 3.838060 5.570729 29 H 3.312760 3.227292 3.075820 2.691257 4.253317 30 H 4.396625 4.879206 4.623061 4.436401 5.944198 16 17 18 19 20 16 O 0.000000 17 H 1.578786 0.000000 18 C 4.793795 3.258288 0.000000 19 H 5.504646 4.025916 1.088721 0.000000 20 H 5.156276 3.705990 1.093473 1.767848 0.000000 21 H 5.067144 3.489301 1.088328 1.796169 1.771561 22 O 2.583244 1.011969 2.356959 3.216845 2.865671 23 O 3.432984 2.385392 2.384990 2.574127 2.857402 24 H 4.391912 3.967327 4.882109 4.764516 5.839566 25 N 3.904116 3.648110 4.818217 4.744738 5.658498 26 H 3.611192 3.054751 3.888011 3.827661 4.682374 27 C 5.057924 4.937134 5.807769 5.535418 6.579713 28 H 5.538854 5.625110 6.776646 6.538344 7.584818 29 H 4.946959 4.978150 5.967581 5.741177 6.593383 30 H 5.897498 5.540604 5.802497 5.332320 6.593408 21 22 23 24 25 21 H 0.000000 22 O 2.486805 0.000000 23 O 3.237993 2.236849 0.000000 24 H 5.141130 4.141931 3.574642 0.000000 25 N 5.257025 3.971184 3.069951 1.013287 0.000000 26 H 4.432641 3.244526 2.072445 1.632514 1.015487 27 C 6.381662 5.266714 3.899793 2.049573 1.462769 28 H 7.271248 6.043013 4.895351 2.440370 2.095603 29 H 6.674560 5.396416 3.804202 2.938391 2.089620 30 H 6.393466 5.695006 4.143626 2.436348 2.158826 26 27 28 29 30 26 H 0.000000 27 C 2.050214 0.000000 28 H 2.943453 1.092355 0.000000 29 H 2.369401 1.092208 1.761213 0.000000 30 H 2.490447 1.096771 1.776779 1.772979 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8481486 0.5444969 0.4295138 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 803.4162003372 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 803.3965206399 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.98D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001600 -0.001156 -0.000607 Rot= 1.000000 0.000170 -0.000042 0.000151 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15704832. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2276. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 1904 1752. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2276. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 1171 328. Error on total polarization charges = 0.00551 SCF Done: E(RwB97XD) = -649.939047627 A.U. after 14 cycles NFock= 14 Conv=0.53D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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= 2.2705, EpsInf= 2.2374) 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845792836. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 1.05D-01 5.46D-02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 1.49D-02 4.84D-02. 87 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 3.64D-04 3.49D-03. 87 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 3.76D-06 3.25D-04. 87 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 2.72D-08 1.95D-05. 87 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.41D-10 1.18D-06. 81 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 6.24D-13 6.98D-08. 13 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 2.75D-15 7.12D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 616 with 93 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. D2PCM: C-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 6 0.000040649 0.000052046 0.000056539 2 8 -0.000189117 0.000120091 -0.000250564 3 1 -0.000248848 0.000193864 -0.000219572 4 1 -0.000101949 -0.000060614 0.000017342 5 6 -0.000076517 0.000004730 0.000003602 6 1 0.000185857 -0.000383755 0.000235347 7 1 -0.000103677 0.000462914 0.000281634 8 1 0.000090088 0.000080759 -0.000507438 9 6 0.000218993 -0.000238154 -0.000059031 10 7 -0.000101916 0.000148047 0.000047809 11 1 -0.000097106 0.000152630 0.000132693 12 6 -0.000252231 0.000003956 0.000017807 13 1 -0.000407298 0.000115243 0.000045388 14 1 -0.000385405 -0.000108838 -0.000001336 15 1 -0.000157499 -0.000128619 -0.000036740 16 8 0.000088160 0.000034898 0.000155438 17 1 0.000319414 -0.000381920 0.000172755 18 6 0.000280751 -0.000112604 -0.000117753 19 1 0.000200319 -0.000082151 -0.000063067 20 1 0.000428482 -0.000142103 -0.000223210 21 1 0.000280263 0.000040469 -0.000163913 22 8 0.000260146 -0.000464470 0.000247107 23 8 0.000246552 -0.000155552 -0.000288380 24 1 -0.000119268 0.000147686 0.000055782 25 7 -0.000182005 0.000141340 0.000015720 26 1 -0.000295010 0.000005057 -0.000065270 27 6 -0.000014377 0.000144649 0.000102098 28 1 0.000108178 0.000307692 0.000155434 29 1 -0.000091741 0.000135991 0.000068850 30 1 0.000076114 -0.000033283 0.000184928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507438 RMS 0.000197276 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 = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 3.49707 # 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 6 0 -1.285664 -1.478273 -0.051515 2 8 0 -2.065917 0.787158 -1.664348 3 1 0 -1.168959 1.101672 -1.412762 4 1 0 -1.884915 0.008455 -2.192756 5 6 0 -2.744640 -1.836727 -0.125180 6 1 0 -2.970595 -2.170703 -1.135596 7 1 0 -2.946111 -2.658288 0.569118 8 1 0 -3.384653 -0.993904 0.130829 9 6 0 2.609442 -0.928121 0.037806 10 7 0 -0.862643 -0.736195 0.976402 11 1 0 0.125323 -0.488896 0.952651 12 6 0 -1.711409 0.001173 1.890266 13 1 0 -1.076975 0.436841 2.661787 14 1 0 -2.241898 0.806432 1.372612 15 1 0 -2.436900 -0.650960 2.379937 16 8 0 -0.492144 -1.914610 -0.902427 17 1 0 1.076397 -1.716706 -0.839325 18 6 0 4.102391 -1.029045 0.150407 19 1 0 4.512519 -0.067664 0.455042 20 1 0 4.329595 -1.760684 0.930639 21 1 0 4.548407 -1.368575 -0.782573 22 8 0 2.087445 -1.736499 -0.847424 23 8 0 1.957344 -0.168111 0.741672 24 1 0 0.923419 2.152221 -1.775114 25 7 0 0.407604 1.885442 -0.944717 26 1 0 1.026866 1.312437 -0.379485 27 6 0 -0.007800 3.073439 -0.199088 28 1 0 -0.748622 3.625711 -0.781679 29 1 0 -0.489716 2.757992 0.728901 30 1 0 0.812807 3.754987 0.055921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.888287 0.000000 3 H 2.919371 0.983233 0.000000 4 H 2.674766 0.958309 1.521876 0.000000 5 C 1.504170 3.116805 3.574189 2.901499 0.000000 6 H 2.119831 3.137987 3.745817 2.654245 1.087904 7 H 2.129485 4.199311 4.606888 3.983165 1.094351 8 H 2.161855 2.852001 3.418101 2.941596 1.088810 9 C 3.934780 5.262936 4.527751 5.104099 5.433077 10 N 1.336503 3.277504 3.029800 3.412199 2.442655 11 H 1.994518 3.643972 3.130536 3.765900 3.348889 12 C 2.478010 3.657694 3.523541 4.086713 2.916756 13 H 3.327645 4.451536 4.129457 4.939927 3.964519 14 H 2.856991 3.042115 2.999445 3.670975 3.079354 15 H 2.814560 4.308370 4.366229 4.652852 2.788612 16 O 1.242624 3.218204 3.133126 2.702395 2.384097 17 H 2.501365 4.101724 3.648796 3.684743 3.889053 18 C 5.410519 6.681314 5.896659 6.512653 6.900010 19 H 5.988768 6.964076 6.093869 6.924145 7.492169 20 H 5.707496 7.357175 6.627119 7.176738 7.152994 21 H 5.880720 7.012417 6.259995 6.728481 7.337566 22 O 3.475344 4.928147 4.356489 4.542514 4.886791 23 O 3.586470 4.784150 4.003462 4.837871 5.064026 24 H 4.585992 3.288129 2.369177 3.557653 5.664684 25 N 3.870342 2.800429 1.821789 3.215015 4.945991 26 H 3.639151 3.389999 2.435925 3.669712 4.919976 27 C 4.729989 3.407332 2.590205 4.110036 5.621876 28 H 5.183841 3.251423 2.635474 4.045595 5.852633 29 H 4.380470 3.477964 2.791324 4.247660 5.188986 30 H 5.639338 4.478211 3.622776 5.135245 6.629893 6 7 8 9 10 6 H 0.000000 7 H 1.773243 0.000000 8 H 1.777676 1.776116 0.000000 9 C 5.835897 5.842939 5.995178 0.000000 10 N 3.310862 2.863766 2.672441 3.601829 0.000000 11 H 4.095603 3.779824 3.640104 2.683413 1.018724 12 C 3.931722 3.216000 2.624031 4.792176 1.448884 13 H 4.980482 4.177650 3.711894 4.726316 2.064576 14 H 3.960485 3.625714 2.467615 5.322206 2.106899 15 H 3.866965 2.750950 2.464616 5.570275 2.110796 16 O 2.502533 2.956426 3.206544 3.387777 2.248539 17 H 4.083141 4.364729 4.622187 1.934283 2.831633 18 C 7.279033 7.246457 7.487152 1.500587 5.041785 19 H 7.934097 7.896550 7.957911 2.129829 5.441610 20 H 7.598040 7.339774 7.793411 2.109321 5.292542 21 H 7.569903 7.723874 7.994256 2.150955 5.724803 22 O 5.084815 5.309705 5.608234 1.307512 3.609705 23 O 5.640841 5.502238 5.439852 1.224040 2.886199 24 H 5.853204 6.603762 5.664822 3.951944 4.370790 25 N 5.282138 5.846759 4.881460 3.705345 3.489586 26 H 5.355713 5.696582 5.004111 2.774668 3.099285 27 C 6.095590 6.486640 5.296722 4.787333 4.077480 28 H 6.217784 6.792809 5.396497 5.717127 4.704262 29 H 5.824358 5.949411 4.776513 4.865164 3.522736 30 H 7.130753 7.451371 6.338473 5.015947 4.881100 11 12 13 14 15 11 H 0.000000 12 C 2.119641 0.000000 13 H 2.285532 1.089752 0.000000 14 H 2.730930 1.094452 1.776406 0.000000 15 H 2.937413 1.091509 1.764128 1.782335 0.000000 16 O 2.419760 3.599440 4.309869 3.954935 4.019054 17 H 2.371336 4.263055 4.640319 4.719107 4.882900 18 C 4.092973 6.155383 5.939839 6.716604 6.919254 19 H 4.435373 6.387636 6.030480 6.872272 7.234630 20 H 4.392474 6.365434 6.087444 7.068942 7.008380 21 H 4.832030 6.943024 6.838718 7.448740 7.701361 22 O 2.940528 4.994572 5.201108 5.489834 5.662504 23 O 1.871821 3.848074 3.641415 4.356771 4.714492 24 H 3.879840 5.000433 5.160445 4.662462 6.034402 25 N 3.052404 4.009715 4.160444 3.681595 5.057456 26 H 2.414988 3.790690 3.800283 3.743087 4.844276 27 C 3.746259 4.087358 4.034773 3.549754 5.140335 28 H 4.549910 4.604729 4.704697 3.849569 5.579966 29 H 3.312192 3.231308 3.077119 2.700572 4.258919 30 H 4.391731 4.881353 4.622976 4.445095 5.947605 16 17 18 19 20 16 O 0.000000 17 H 1.582235 0.000000 18 C 4.796086 3.257159 0.000000 19 H 5.504596 4.025128 1.088696 0.000000 20 H 5.160715 3.703781 1.093471 1.768041 0.000000 21 H 5.071457 3.489881 1.088422 1.795926 1.771080 22 O 2.586315 1.011274 2.357152 3.219070 2.861700 23 O 3.428310 2.381966 2.385797 2.573162 2.863489 24 H 4.393690 3.983428 4.892233 4.773167 5.850979 25 N 3.905347 3.665224 4.831665 4.756498 5.673905 26 H 3.604815 3.064248 3.901561 3.840689 4.697714 27 C 5.060623 4.952865 5.817748 5.543257 6.592269 28 H 5.547569 5.645834 6.787331 6.545999 7.598261 29 H 4.949186 4.993492 5.980280 5.751668 6.609453 30 H 5.896240 5.550709 5.806656 5.334776 6.599663 21 22 23 24 25 21 H 0.000000 22 O 2.489158 0.000000 23 O 3.236981 2.236513 0.000000 24 H 5.149920 4.163858 3.575912 0.000000 25 N 5.268887 3.993719 3.076147 1.013308 0.000000 26 H 4.444273 3.261872 2.077211 1.632090 1.015533 27 C 6.389911 5.286388 3.905696 2.049309 1.462826 28 H 7.280207 6.066375 4.902646 2.440042 2.095704 29 H 6.685491 5.415442 3.814491 2.938367 2.089862 30 H 6.395989 5.709392 4.143781 2.435935 2.158856 26 27 28 29 30 26 H 0.000000 27 C 2.050415 0.000000 28 H 2.943697 1.092353 0.000000 29 H 2.370267 1.092206 1.761200 0.000000 30 H 2.490270 1.096782 1.776611 1.772982 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8467930 0.5426498 0.4279648 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 802.6707450875 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 802.6511115362 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.98D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001514 -0.001070 -0.000464 Rot= 1.000000 0.000191 -0.000039 0.000125 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15732300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2283 357. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 2283. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2263 1538. Error on total polarization charges = 0.00551 SCF Done: E(RwB97XD) = -649.939223471 A.U. after 14 cycles NFock= 14 Conv=0.53D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000046597 0.000038833 0.000052699 2 8 -0.000159080 0.000050910 -0.000227899 3 1 -0.000219809 0.000166720 -0.000163533 4 1 -0.000082429 -0.000008496 0.000018288 5 6 -0.000010804 0.000013516 -0.000000968 6 1 0.000194183 -0.000399135 0.000172209 7 1 -0.000100422 0.000412126 0.000308429 8 1 0.000077710 0.000130980 -0.000502376 9 6 0.000190672 -0.000196524 -0.000041785 10 7 -0.000068285 0.000132337 0.000035300 11 1 -0.000069256 0.000143861 0.000110915 12 6 -0.000213090 0.000005850 0.000002484 13 1 -0.000344283 0.000108255 0.000035444 14 1 -0.000328356 -0.000090053 -0.000018655 15 1 -0.000132907 -0.000113635 -0.000045686 16 8 0.000095061 0.000015370 0.000136044 17 1 0.000233506 -0.000349288 0.000179268 18 6 0.000230244 -0.000091346 -0.000109271 19 1 0.000170981 -0.000078865 -0.000055652 20 1 0.000357568 -0.000142525 -0.000212148 21 1 0.000211615 0.000041066 -0.000162947 22 8 0.000215631 -0.000436664 0.000231322 23 8 0.000200843 -0.000081687 -0.000246367 24 1 -0.000132061 0.000132678 0.000042923 25 7 -0.000179280 0.000123427 0.000009261 26 1 -0.000262408 -0.000006948 -0.000061352 27 6 -0.000013984 0.000120453 0.000106321 28 1 0.000103947 0.000292745 0.000147476 29 1 -0.000094022 0.000113183 0.000065806 30 1 0.000081916 -0.000047144 0.000194450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502376 RMS 0.000177159 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 = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 3.59699 # 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 6 0 -1.284153 -1.477163 -0.049826 2 8 0 -2.071142 0.789313 -1.670527 3 1 0 -1.175730 1.106873 -1.417466 4 1 0 -1.887065 0.007389 -2.193125 5 6 0 -2.743129 -1.835798 -0.125303 6 1 0 -2.964322 -2.184502 -1.131921 7 1 0 -2.949595 -2.646340 0.580599 8 1 0 -3.383037 -0.987928 0.114702 9 6 0 2.615725 -0.933971 0.036666 10 7 0 -0.864304 -0.732141 0.977454 11 1 0 0.123457 -0.484330 0.955875 12 6 0 -1.717908 0.001400 1.890088 13 1 0 -1.087343 0.440362 2.662862 14 1 0 -2.251942 0.803867 1.371714 15 1 0 -2.441045 -0.654524 2.378354 16 8 0 -0.488888 -1.914486 -0.898357 17 1 0 1.083131 -1.727614 -0.833274 18 6 0 4.109324 -1.031624 0.146936 19 1 0 4.517776 -0.070148 0.453388 20 1 0 4.340462 -1.765490 0.923943 21 1 0 4.554570 -1.367213 -0.787963 22 8 0 2.093616 -1.751174 -0.840765 23 8 0 1.962951 -0.169285 0.734658 24 1 0 0.918897 2.156441 -1.773930 25 7 0 0.401624 1.889191 -0.944567 26 1 0 1.018853 1.311897 -0.381347 27 6 0 -0.008256 3.076997 -0.195445 28 1 0 -0.745416 3.635281 -0.777023 29 1 0 -0.492860 2.761336 0.731079 30 1 0 0.815751 3.753385 0.062524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.895330 0.000000 3 H 2.925652 0.983182 0.000000 4 H 2.676028 0.958331 1.522009 0.000000 5 C 1.504303 3.119374 3.575715 2.899323 0.000000 6 H 2.119959 3.151419 3.756827 2.662897 1.088026 7 H 2.130284 4.200353 4.607111 3.983063 1.094488 8 H 2.161419 2.840193 3.407042 2.924833 1.089021 9 C 3.938475 5.277399 4.544742 5.112068 5.436621 10 N 1.336651 3.283762 3.035556 3.412553 2.442154 11 H 1.994622 3.651907 3.138879 3.768314 3.348541 12 C 2.477409 3.663818 3.529297 4.086720 2.913448 13 H 3.327809 4.457341 4.135350 4.940408 3.961868 14 H 2.856657 3.047644 3.004924 3.670911 3.074111 15 H 2.812684 4.314503 4.371703 4.652251 2.784773 16 O 1.242458 3.226500 3.141630 2.706459 2.384409 17 H 2.506103 4.121329 3.671246 3.698850 3.892710 18 C 5.415424 6.694561 5.912049 6.520131 6.904848 19 H 5.991268 6.975925 6.107494 6.930514 7.494875 20 H 5.715563 7.373396 6.645378 7.186189 7.161224 21 H 5.886223 7.023502 6.273253 6.734884 7.342690 22 O 3.479942 4.948514 4.380599 4.557109 4.890108 23 O 3.587428 4.793509 4.013917 4.840015 5.065963 24 H 4.585744 3.289387 2.369836 3.559154 5.662719 25 N 3.869722 2.802021 1.823102 3.215304 4.943300 26 H 3.632162 3.388680 2.435523 3.664511 4.911828 27 C 4.731753 3.415386 2.595711 4.116205 5.623167 28 H 5.191930 3.264266 2.643517 4.058363 5.860743 29 H 4.381875 3.485335 2.796390 4.251941 5.189484 30 H 5.637451 4.485905 3.627725 5.140589 6.628716 6 7 8 9 10 6 H 0.000000 7 H 1.773764 0.000000 8 H 1.777971 1.776306 0.000000 9 C 5.836639 5.848150 5.999512 0.000000 10 N 3.311932 2.858337 2.674656 3.610598 0.000000 11 H 4.096811 3.776078 3.640973 2.694165 1.018600 12 C 3.932462 3.200366 2.627437 4.805254 1.449008 13 H 4.981299 4.163116 3.715285 4.743248 2.065214 14 H 3.963083 3.607841 2.463734 5.338222 2.107203 15 H 3.864801 2.730911 2.474395 5.579652 2.110606 16 O 2.501046 2.962769 3.203263 3.387374 2.248898 17 H 4.084092 4.371038 4.625197 1.932747 2.839402 18 C 7.280183 7.254220 7.492557 1.500844 5.051378 19 H 7.935080 7.900290 7.961147 2.130175 5.447904 20 H 7.600133 7.351103 7.804608 2.110309 5.306624 21 H 7.570997 7.734444 7.997766 2.151007 5.734475 22 O 5.084809 5.315598 5.611523 1.307786 3.618514 23 O 5.641209 5.503875 5.443721 1.223949 2.892944 24 H 5.859638 6.601193 5.653373 3.963348 4.369649 25 N 5.287691 5.841904 4.870680 3.719584 3.488284 26 H 5.352929 5.686964 4.991182 2.787232 3.093657 27 C 6.107265 6.481536 5.292348 4.798647 4.076523 28 H 6.238539 6.794138 5.396877 5.730394 4.708153 29 H 5.834398 5.941477 4.773890 4.878607 3.521797 30 H 7.139619 7.443300 6.333450 5.021143 4.876436 11 12 13 14 15 11 H 0.000000 12 C 2.121158 0.000000 13 H 2.287989 1.089715 0.000000 14 H 2.734025 1.094467 1.776370 0.000000 15 H 2.937530 1.091590 1.764152 1.782131 0.000000 16 O 2.420432 3.599519 4.311118 3.956137 4.016872 17 H 2.380711 4.272237 4.651241 4.732132 4.887320 18 C 4.103785 6.169469 5.958353 6.733113 6.930279 19 H 4.442306 6.399451 6.046466 6.887402 7.243768 20 H 4.407440 6.384292 6.111521 7.089562 7.024130 21 H 4.843058 6.956222 6.856143 7.463672 7.711817 22 O 2.952006 5.005676 5.215049 5.505196 5.668203 23 O 1.879342 3.861718 3.659772 4.372435 4.725714 24 H 3.880495 5.002197 5.162853 4.666771 6.035910 25 N 3.053303 4.011413 4.162892 3.685715 5.058958 26 H 2.411707 3.790340 3.803004 3.745586 4.842898 27 C 3.745122 4.090434 4.035615 3.557700 5.144624 28 H 4.552919 4.611324 4.707146 3.860517 5.588738 29 H 3.311303 3.234391 3.077680 2.708591 4.263454 30 H 4.385838 4.882295 4.621649 4.452457 5.949744 16 17 18 19 20 16 O 0.000000 17 H 1.584424 0.000000 18 C 4.797461 3.256234 0.000000 19 H 5.504133 4.024858 1.088661 0.000000 20 H 5.163875 3.701278 1.093492 1.768346 0.000000 21 H 5.074265 3.490391 1.088531 1.795740 1.770619 22 O 2.588304 1.010788 2.357198 3.221371 2.857047 23 O 3.424030 2.379261 2.386622 2.572173 2.869889 24 H 4.395558 3.999711 4.902276 4.782319 5.862352 25 N 3.906803 3.682135 4.844541 4.768227 5.688802 26 H 3.598629 3.073597 3.914356 3.853478 4.712450 27 C 5.063595 4.968122 5.826874 5.550718 6.604094 28 H 5.557017 5.666338 6.797220 6.553267 7.611029 29 H 4.951604 5.008155 5.992317 5.762021 6.624979 30 H 5.894925 5.560152 5.809566 5.336400 6.604817 21 22 23 24 25 21 H 0.000000 22 O 2.491286 0.000000 23 O 3.235722 2.236382 0.000000 24 H 5.158137 4.185716 3.576599 0.000000 25 N 5.279739 4.015703 3.081373 1.013330 0.000000 26 H 4.454690 3.278504 2.081031 1.631727 1.015606 27 C 6.396988 5.305237 3.910127 2.049062 1.462897 28 H 7.287997 6.089176 4.908681 2.439412 2.095853 29 H 6.695442 5.433535 3.823553 2.938371 2.090102 30 H 6.397078 5.722678 4.141880 2.435864 2.158924 26 27 28 29 30 26 H 0.000000 27 C 2.050631 0.000000 28 H 2.944030 1.092391 0.000000 29 H 2.371421 1.092213 1.761231 0.000000 30 H 2.489806 1.096831 1.776522 1.773017 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8455971 0.5410587 0.4265637 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 802.0144611978 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 801.9948668719 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.97D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001413 -0.001034 -0.000331 Rot= 1.000000 0.000208 -0.000038 0.000094 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15801075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 2292 416. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1644 1018. Error on total polarization charges = 0.00551 SCF Done: E(RwB97XD) = -649.939383472 A.U. after 14 cycles NFock= 14 Conv=0.54D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000058020 0.000028484 0.000048670 2 8 -0.000134042 0.000012263 -0.000194048 3 1 -0.000205490 0.000136212 -0.000124188 4 1 -0.000061685 0.000015509 0.000016366 5 6 -0.000079392 -0.000014233 -0.000002445 6 1 0.000211545 -0.000370958 0.000256557 7 1 -0.000086554 0.000478457 0.000232699 8 1 0.000149309 0.000054281 -0.000538521 9 6 0.000124173 -0.000163442 -0.000036694 10 7 -0.000054925 0.000116669 0.000023561 11 1 -0.000054361 0.000133032 0.000092204 12 6 -0.000171548 0.000010007 -0.000007616 13 1 -0.000297767 0.000093430 0.000015211 14 1 -0.000268854 -0.000081332 -0.000030091 15 1 -0.000102720 -0.000088307 -0.000055380 16 8 0.000091068 0.000004669 0.000126577 17 1 0.000192543 -0.000320862 0.000176068 18 6 0.000187875 -0.000088469 -0.000100404 19 1 0.000145151 -0.000075717 -0.000044937 20 1 0.000296211 -0.000129139 -0.000210240 21 1 0.000156170 0.000047173 -0.000148890 22 8 0.000179808 -0.000344860 0.000277006 23 8 0.000193321 -0.000080555 -0.000263208 24 1 -0.000140776 0.000118524 0.000033187 25 7 -0.000165875 0.000113626 0.000018328 26 1 -0.000244562 0.000000494 -0.000070880 27 6 -0.000011210 0.000109831 0.000102297 28 1 0.000118189 0.000262278 0.000154373 29 1 -0.000092210 0.000096111 0.000060340 30 1 0.000068589 -0.000073176 0.000194097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538521 RMS 0.000165879 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 = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 3.69693 # 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 6 0 -1.282356 -1.476365 -0.048224 2 8 0 -2.076230 0.790741 -1.675928 3 1 0 -1.182489 1.111586 -1.421258 4 1 0 -1.888705 0.006476 -2.193749 5 6 0 -2.741330 -1.834961 -0.125571 6 1 0 -2.957424 -2.199356 -1.127773 7 1 0 -2.953445 -2.633308 0.592523 8 1 0 -3.380638 -0.981679 0.096893 9 6 0 2.621343 -0.939220 0.035708 10 7 0 -0.865536 -0.728331 0.978263 11 1 0 0.121973 -0.479816 0.958700 12 6 0 -1.723720 0.001759 1.889515 13 1 0 -1.096888 0.443811 2.663497 14 1 0 -2.260937 0.801549 1.370292 15 1 0 -2.444740 -0.657610 2.376403 16 8 0 -0.485429 -1.914836 -0.894381 17 1 0 1.088970 -1.738338 -0.826811 18 6 0 4.115513 -1.034026 0.143520 19 1 0 4.522657 -0.072697 0.452010 20 1 0 4.350346 -1.770452 0.916997 21 1 0 4.559637 -1.365574 -0.793467 22 8 0 2.099000 -1.765300 -0.833506 23 8 0 1.968151 -0.169508 0.727603 24 1 0 0.913716 2.160624 -1.772987 25 7 0 0.395466 1.892830 -0.944390 26 1 0 1.010988 1.311352 -0.383511 27 6 0 -0.008674 3.080285 -0.191502 28 1 0 -0.741854 3.644923 -0.772006 29 1 0 -0.496222 2.764309 0.733374 30 1 0 0.818855 3.751134 0.069764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.901625 0.000000 3 H 2.931329 0.983144 0.000000 4 H 2.677640 0.958320 1.522088 0.000000 5 C 1.504386 3.120941 3.576440 2.897451 0.000000 6 H 2.119904 3.165069 3.768138 2.672856 1.088068 7 H 2.131106 4.199939 4.606065 3.983145 1.094537 8 H 2.160684 2.825924 3.393877 2.906778 1.089171 9 C 3.941375 5.290526 4.560449 5.119116 5.439359 10 N 1.336776 3.289087 3.040305 3.412987 2.441655 11 H 1.994779 3.658917 3.146169 3.770575 3.348217 12 C 2.476789 3.668670 3.533534 4.086599 2.910265 13 H 3.327898 4.462072 4.139864 4.940757 3.959279 14 H 2.856344 3.051833 3.008641 3.670571 3.069131 15 H 2.810750 4.319133 4.375564 4.651503 2.781006 16 O 1.242309 3.234442 3.150036 2.710901 2.384647 17 H 2.509585 4.139533 3.692555 3.712067 3.895160 18 C 5.419357 6.706553 5.926298 6.526569 6.908705 19 H 5.993221 6.987057 6.120487 6.936273 7.496978 20 H 5.722366 7.388088 6.662270 7.194440 7.168191 21 H 5.890377 7.033006 6.285098 6.739765 7.346463 22 O 3.483349 4.967451 4.403419 4.570694 4.892322 23 O 3.588256 4.801673 4.023101 4.841550 5.067627 24 H 4.585328 3.290255 2.370289 3.559629 5.660215 25 N 3.869067 2.803396 1.824195 3.215069 4.940281 26 H 3.625357 3.387077 2.434783 3.658946 4.903642 27 C 4.733482 3.423495 2.601137 4.122113 5.624179 28 H 5.200346 3.277802 2.652071 4.071231 5.868978 29 H 4.383174 3.492295 2.800873 4.255902 5.189563 30 H 5.635226 4.493650 3.632594 5.145566 6.627030 6 7 8 9 10 6 H 0.000000 7 H 1.774190 0.000000 8 H 1.778104 1.776519 0.000000 9 C 5.836460 5.853054 6.002443 0.000000 10 N 3.312899 2.852560 2.677076 3.618178 0.000000 11 H 4.097910 3.772242 3.641820 2.703668 1.018487 12 C 3.933315 3.184021 2.631734 4.816806 1.449100 13 H 4.982134 4.147819 3.719542 4.758497 2.065782 14 H 3.966214 3.589253 2.460727 5.352388 2.107454 15 H 3.862523 2.710055 2.485376 5.587787 2.110375 16 O 2.499237 2.969544 3.199319 3.386580 2.249238 17 H 4.083677 4.376826 4.626354 1.931501 2.845787 18 C 7.280152 7.261507 7.496479 1.501052 5.059753 19 H 7.935364 7.903707 7.963317 2.130532 5.453387 20 H 7.600562 7.361737 7.814271 2.111177 5.319323 21 H 7.570545 7.744322 7.999255 2.150881 5.742613 22 O 5.083544 5.321109 5.613032 1.307968 3.625780 23 O 5.641275 5.505512 5.446738 1.223861 2.899120 24 H 5.866128 6.597906 5.640212 3.974469 4.368201 25 N 5.293533 5.836372 4.858604 3.733045 3.486719 26 H 5.350448 5.677122 4.977465 2.798940 3.088054 27 C 6.119341 6.475455 5.287047 4.808849 4.075306 28 H 6.260265 6.794797 5.396630 5.742636 4.712122 29 H 5.844600 5.932289 4.770470 4.891020 3.520639 30 H 7.148617 7.434019 6.327401 5.024893 4.871156 11 12 13 14 15 11 H 0.000000 12 C 2.122478 0.000000 13 H 2.290206 1.089668 0.000000 14 H 2.736707 1.094468 1.776335 0.000000 15 H 2.937603 1.091649 1.764159 1.781906 0.000000 16 O 2.421183 3.599553 4.312261 3.957262 4.014667 17 H 2.388935 4.279905 4.660687 4.743434 4.890365 18 C 4.113397 6.182070 5.975233 6.747846 6.940056 19 H 4.448427 6.410085 6.061084 6.901065 7.251899 20 H 4.421156 6.401624 6.133969 7.108426 7.038571 21 H 4.852579 6.967680 6.871735 7.476530 7.720789 22 O 2.961943 5.015030 5.227131 5.518558 5.672395 23 O 1.886285 3.874181 3.676725 4.386478 4.736073 24 H 3.880837 5.003068 5.164530 4.669658 6.036482 25 N 3.053849 4.012246 4.164568 3.688512 5.059563 26 H 2.408352 3.789500 3.805263 3.747161 4.841073 27 C 3.743574 4.092595 4.035619 3.564341 5.147855 28 H 4.555767 4.617402 4.709124 3.870636 5.596793 29 H 3.310178 3.236525 3.077480 2.715199 4.266825 30 H 4.379132 4.882008 4.619081 4.458312 5.950518 16 17 18 19 20 16 O 0.000000 17 H 1.585701 0.000000 18 C 4.798097 3.255390 0.000000 19 H 5.503378 4.024916 1.088616 0.000000 20 H 5.165912 3.698441 1.093497 1.768693 0.000000 21 H 5.075880 3.490787 1.088629 1.795581 1.770145 22 O 2.589467 1.010412 2.357046 3.223596 2.851814 23 O 3.420095 2.377055 2.387406 2.571153 2.876411 24 H 4.397605 4.015951 4.912259 4.791951 5.873652 25 N 3.908554 3.698669 4.856829 4.779847 5.703110 26 H 3.592846 3.082727 3.926403 3.865942 4.726537 27 C 5.066810 4.982726 5.835127 5.557730 6.615093 28 H 5.567015 5.686336 6.806230 6.560030 7.622960 29 H 4.954200 5.022035 6.003614 5.772081 6.639804 30 H 5.893552 5.568763 5.811295 5.337223 6.608868 21 22 23 24 25 21 H 0.000000 22 O 2.493214 0.000000 23 O 3.234196 2.236231 0.000000 24 H 5.165876 4.207184 3.576912 0.000000 25 N 5.289640 4.036860 3.085796 1.013346 0.000000 26 H 4.463957 3.294245 2.084151 1.631370 1.015661 27 C 6.402928 5.322983 3.913278 2.048822 1.462948 28 H 7.294611 6.111035 4.913537 2.438446 2.095959 29 H 6.704393 5.450472 3.831508 2.938402 2.090328 30 H 6.396821 5.734607 4.138245 2.436074 2.158949 26 27 28 29 30 26 H 0.000000 27 C 2.050780 0.000000 28 H 2.944306 1.092408 0.000000 29 H 2.372803 1.092218 1.761245 0.000000 30 H 2.488958 1.096861 1.776421 1.773029 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8445705 0.5397006 0.4253006 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 801.4511066837 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 801.4315453126 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.96D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001289 -0.001022 -0.000209 Rot= 1.000000 0.000219 -0.000039 0.000063 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15787308. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 2267. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2290 1598. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 2267. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1408 755. Error on total polarization charges = 0.00551 SCF Done: E(RwB97XD) = -649.939531120 A.U. after 14 cycles NFock= 14 Conv=0.54D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000061411 0.000017979 0.000046469 2 8 -0.000120682 0.000005472 -0.000144196 3 1 -0.000191099 0.000115689 -0.000094703 4 1 -0.000041927 0.000002042 -0.000001736 5 6 -0.000112231 -0.000023177 0.000000168 6 1 0.000214213 -0.000358656 0.000291612 7 1 -0.000085997 0.000510600 0.000192474 8 1 0.000190328 0.000013267 -0.000558463 9 6 0.000084400 -0.000134476 -0.000030094 10 7 -0.000038729 0.000096853 0.000015819 11 1 -0.000037042 0.000119499 0.000072889 12 6 -0.000138178 0.000014146 -0.000017592 13 1 -0.000251037 0.000084457 0.000002581 14 1 -0.000220356 -0.000066167 -0.000042513 15 1 -0.000085146 -0.000068893 -0.000059423 16 8 0.000087213 -0.000008395 0.000113460 17 1 0.000156453 -0.000288446 0.000170020 18 6 0.000155445 -0.000079089 -0.000090570 19 1 0.000124384 -0.000070369 -0.000032781 20 1 0.000247183 -0.000120668 -0.000201569 21 1 0.000117038 0.000053058 -0.000136517 22 8 0.000151645 -0.000291462 0.000281618 23 8 0.000170954 -0.000063151 -0.000256231 24 1 -0.000145868 0.000109869 0.000022388 25 7 -0.000159717 0.000103018 0.000022080 26 1 -0.000219775 -0.000000593 -0.000072871 27 6 -0.000008980 0.000097864 0.000100362 28 1 0.000122974 0.000239103 0.000156862 29 1 -0.000088698 0.000079610 0.000057289 30 1 0.000061822 -0.000088984 0.000193169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558463 RMS 0.000156656 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 = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 3.79684 # 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 6 0 -1.280360 -1.475941 -0.046703 2 8 0 -2.081180 0.791445 -1.680477 3 1 0 -1.189191 1.115867 -1.424288 4 1 0 -1.889940 0.005580 -2.194499 5 6 0 -2.739364 -1.834195 -0.125962 6 1 0 -2.950120 -2.215189 -1.123162 7 1 0 -2.957835 -2.619207 0.604882 8 1 0 -3.377532 -0.975132 0.077521 9 6 0 2.626328 -0.943880 0.034881 10 7 0 -0.866359 -0.724920 0.978892 11 1 0 0.120867 -0.475539 0.961094 12 6 0 -1.728812 0.002255 1.888564 13 1 0 -1.105514 0.447178 2.663695 14 1 0 -2.268771 0.799533 1.368320 15 1 0 -2.448043 -0.660112 2.374140 16 8 0 -0.481874 -1.915684 -0.890537 17 1 0 1.094048 -1.748728 -0.820186 18 6 0 4.121003 -1.036189 0.140253 19 1 0 4.527127 -0.075220 0.451028 20 1 0 4.359260 -1.775475 0.909947 21 1 0 4.563805 -1.363589 -0.798926 22 8 0 2.103714 -1.778754 -0.825930 23 8 0 1.972864 -0.168955 0.720547 24 1 0 0.907976 2.164781 -1.772282 25 7 0 0.389207 1.896324 -0.944204 26 1 0 1.003365 1.310779 -0.385968 27 6 0 -0.009039 3.083272 -0.187299 28 1 0 -0.738029 3.654513 -0.766640 29 1 0 -0.499685 2.766874 0.735798 30 1 0 0.822085 3.748307 0.077503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.907159 0.000000 3 H 2.936584 0.983122 0.000000 4 H 2.679463 0.958319 1.522173 0.000000 5 C 1.504434 3.121492 3.576528 2.895711 0.000000 6 H 2.119752 3.178916 3.779879 2.683945 1.088110 7 H 2.132027 4.198087 4.603956 3.983270 1.094580 8 H 2.159716 2.809249 3.378838 2.887352 1.089337 9 C 3.943596 5.302305 4.574922 5.125259 5.441432 10 N 1.336890 3.293539 3.044338 3.413467 2.441176 11 H 1.994968 3.664991 3.152597 3.772610 3.347919 12 C 2.476172 3.672198 3.536427 4.086242 2.907246 13 H 3.327945 4.465678 4.143158 4.940889 3.956806 14 H 2.856051 3.054574 3.010685 3.669816 3.064450 15 H 2.808832 4.322213 4.377998 4.650493 2.777381 16 O 1.242179 3.241964 3.158399 2.715552 2.384843 17 H 2.512071 4.156279 3.712684 3.724315 3.896704 18 C 5.422458 6.717319 5.939468 6.532058 6.911752 19 H 5.994720 6.997439 6.132845 6.941476 7.498587 20 H 5.728020 7.401260 6.677860 7.201544 7.174051 21 H 5.893448 7.041104 6.295692 6.743373 7.349193 22 O 3.485807 4.984929 4.424939 4.583242 4.893714 23 O 3.588921 4.808592 4.031088 4.842438 5.068994 24 H 4.584898 3.290825 2.370533 3.559318 5.657320 25 N 3.868479 2.804580 1.825084 3.214445 4.937028 26 H 3.618882 3.385245 2.433803 3.653155 4.895557 27 C 4.735234 3.431592 2.606450 4.127811 5.624937 28 H 5.209029 3.291855 2.660971 4.084163 5.877220 29 H 4.384432 3.498833 2.804855 4.259599 5.189280 30 H 5.632803 4.501386 3.637354 5.150250 6.624926 6 7 8 9 10 6 H 0.000000 7 H 1.774662 0.000000 8 H 1.778220 1.776862 0.000000 9 C 5.835585 5.857857 6.004093 0.000000 10 N 3.313849 2.846485 2.679751 3.624632 0.000000 11 H 4.098959 3.768369 3.642676 2.711927 1.018392 12 C 3.934355 3.167080 2.636938 4.826857 1.449176 13 H 4.983077 4.131890 3.724691 4.772038 2.066294 14 H 3.969920 3.570073 2.458647 5.364656 2.107693 15 H 3.860242 2.688534 2.497528 5.594809 2.110128 16 O 2.497209 2.976844 3.194779 3.385516 2.249558 17 H 4.082239 4.382500 4.625944 1.930492 2.850975 18 C 7.279219 7.268546 7.499046 1.501225 5.066950 19 H 7.935160 7.906971 7.964483 2.130912 5.458062 20 H 7.599599 7.371894 7.822495 2.111953 5.330620 21 H 7.568977 7.753858 7.998994 2.150630 5.749367 22 O 5.081344 5.326618 5.613029 1.308104 3.631705 23 O 5.641109 5.507168 5.448866 1.223790 2.904656 24 H 5.872852 6.594083 5.625514 3.985266 4.366646 25 N 5.299780 5.830297 4.845359 3.745674 3.485063 26 H 5.348453 5.667245 4.963111 2.809735 3.082658 27 C 6.131842 6.468478 5.280863 4.817932 4.073981 28 H 6.282822 6.794715 5.395664 5.753829 4.716225 29 H 5.855025 5.921951 4.766334 4.902340 3.519400 30 H 7.157822 7.423689 6.320416 5.027298 4.865502 11 12 13 14 15 11 H 0.000000 12 C 2.123629 0.000000 13 H 2.292219 1.089626 0.000000 14 H 2.738980 1.094469 1.776321 0.000000 15 H 2.937697 1.091699 1.764175 1.781677 0.000000 16 O 2.421952 3.599548 4.313306 3.958262 4.012530 17 H 2.396049 4.286234 4.668780 4.753077 4.892362 18 C 4.121795 6.193164 5.990377 6.760712 6.948672 19 H 4.453712 6.419446 6.074162 6.913093 7.259026 20 H 4.433556 6.417369 6.154638 7.125417 7.051756 21 H 4.860659 6.977475 6.885478 7.487333 7.728469 22 O 2.970439 5.022820 5.237500 5.530002 5.675412 23 O 1.892551 3.885355 3.692135 4.398755 4.745526 24 H 3.881001 5.003095 5.165481 4.671081 6.036198 25 N 3.054161 4.012240 4.165471 3.689927 5.059323 26 H 2.405059 3.788208 3.807049 3.747769 4.838886 27 C 3.741766 4.093836 4.034776 3.569566 5.150012 28 H 4.558518 4.622850 4.710545 3.879708 5.603983 29 H 3.308940 3.237706 3.076493 2.720328 4.269015 30 H 4.371878 4.880566 4.615353 4.462609 5.949994 16 17 18 19 20 16 O 0.000000 17 H 1.586302 0.000000 18 C 4.798178 3.254629 0.000000 19 H 5.502472 4.025251 1.088568 0.000000 20 H 5.167009 3.695359 1.093498 1.769083 0.000000 21 H 5.076621 3.491131 1.088725 1.795446 1.769671 22 O 2.590018 1.010129 2.356770 3.225768 2.846184 23 O 3.416489 2.375260 2.388166 2.570153 2.882995 24 H 4.399926 4.031955 4.922148 4.801975 5.884839 25 N 3.910635 3.714645 4.868468 4.791246 5.716756 26 H 3.587560 3.091497 3.937618 3.877945 4.739872 27 C 5.070273 4.996555 5.842473 5.564201 6.625209 28 H 5.577459 5.705645 6.814347 6.566238 7.634007 29 H 4.956978 5.035051 6.014044 5.781647 6.653767 30 H 5.892216 5.576487 5.811901 5.337248 6.611863 21 22 23 24 25 21 H 0.000000 22 O 2.495023 0.000000 23 O 3.232480 2.236105 0.000000 24 H 5.173191 4.228101 3.576941 0.000000 25 N 5.298624 4.057059 3.089457 1.013363 0.000000 26 H 4.472082 3.309011 2.086604 1.631038 1.015717 27 C 6.407773 5.339557 3.915239 2.048588 1.462993 28 H 7.300126 6.131835 4.917272 2.437201 2.096048 29 H 6.712305 5.466207 3.838336 2.938450 2.090548 30 H 6.395317 5.745187 4.133127 2.436521 2.158960 26 27 28 29 30 26 H 0.000000 27 C 2.050892 0.000000 28 H 2.944563 1.092419 0.000000 29 H 2.374390 1.092222 1.761257 0.000000 30 H 2.487812 1.096886 1.776325 1.773031 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8437035 0.5385563 0.4241681 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 800.9701088963 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 800.9505745093 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.95D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001156 -0.001045 -0.000100 Rot= 1.000000 0.000223 -0.000042 0.000033 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15897612. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2277 1739. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2275. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1650 1021. Error on total polarization charges = 0.00551 SCF Done: E(RwB97XD) = -649.939668783 A.U. after 14 cycles NFock= 14 Conv=0.53D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000061297 0.000009549 0.000043312 2 8 -0.000104104 0.000006572 -0.000110517 3 1 -0.000179787 0.000096900 -0.000072979 4 1 -0.000028243 -0.000007436 -0.000011725 5 6 -0.000148320 -0.000025942 0.000001594 6 1 0.000211738 -0.000345563 0.000328481 7 1 -0.000088074 0.000547221 0.000150332 8 1 0.000226256 -0.000044700 -0.000559731 9 6 0.000055051 -0.000110396 -0.000024710 10 7 -0.000023967 0.000078209 0.000009783 11 1 -0.000022611 0.000103385 0.000056147 12 6 -0.000110929 0.000017280 -0.000028061 13 1 -0.000210268 0.000077201 -0.000007806 14 1 -0.000177525 -0.000052236 -0.000054600 15 1 -0.000073015 -0.000051288 -0.000061694 16 8 0.000080661 -0.000020875 0.000101522 17 1 0.000128455 -0.000258575 0.000161700 18 6 0.000130172 -0.000069307 -0.000080145 19 1 0.000105605 -0.000064910 -0.000020052 20 1 0.000206624 -0.000111619 -0.000191680 21 1 0.000088580 0.000060131 -0.000122959 22 8 0.000130289 -0.000247976 0.000274890 23 8 0.000150479 -0.000050115 -0.000247006 24 1 -0.000148440 0.000103220 0.000014119 25 7 -0.000152187 0.000095061 0.000023707 26 1 -0.000198640 -0.000001840 -0.000075062 27 6 -0.000006406 0.000086758 0.000097830 28 1 0.000124994 0.000217702 0.000159382 29 1 -0.000083811 0.000064430 0.000055968 30 1 0.000056126 -0.000100841 0.000189961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559731 RMS 0.000150072 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 = 0.09989 NET REACTION COORDINATE UP TO THIS POINT = 3.89674 # 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 6 0 -1.278252 -1.475885 -0.045256 2 8 0 -2.085959 0.791752 -1.684525 3 1 0 -1.195772 1.119839 -1.426797 4 1 0 -1.890874 0.004709 -2.195318 5 6 0 -2.737324 -1.833542 -0.126381 6 1 0 -2.942683 -2.231825 -1.117968 7 1 0 -2.962688 -2.604202 0.617548 8 1 0 -3.373903 -0.968668 0.057180 9 6 0 2.630773 -0.948038 0.034144 10 7 0 -0.866831 -0.721921 0.979351 11 1 0 0.120103 -0.471593 0.963078 12 6 0 -1.733253 0.002915 1.887217 13 1 0 -1.113302 0.450509 2.663442 14 1 0 -2.275493 0.797838 1.365742 15 1 0 -2.451046 -0.661982 2.371561 16 8 0 -0.478335 -1.917023 -0.886835 17 1 0 1.098542 -1.758797 -0.813510 18 6 0 4.125896 -1.038102 0.137173 19 1 0 4.531183 -0.077672 0.450521 20 1 0 4.367325 -1.780522 0.902851 21 1 0 4.567301 -1.361187 -0.804264 22 8 0 2.107908 -1.791575 -0.818188 23 8 0 1.977105 -0.167821 0.713479 24 1 0 0.901761 2.168964 -1.771800 25 7 0 0.382885 1.899702 -0.944030 26 1 0 0.995972 1.310161 -0.388728 27 6 0 -0.009333 3.085967 -0.182842 28 1 0 -0.733979 3.664020 -0.760889 29 1 0 -0.503168 2.769029 0.738372 30 1 0 0.825439 3.744952 0.085676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.912348 0.000000 3 H 2.941639 0.983106 0.000000 4 H 2.681460 0.958334 1.522270 0.000000 5 C 1.504456 3.121579 3.576300 2.894157 0.000000 6 H 2.119548 3.193271 3.792192 2.696121 1.088140 7 H 2.133010 4.195318 4.601067 3.983393 1.094594 8 H 2.158591 2.791311 3.362782 2.867156 1.089465 9 C 3.945301 5.313026 4.588344 5.130645 5.443009 10 N 1.336993 3.297532 3.047923 3.413969 2.440714 11 H 1.995179 3.670498 3.158431 3.774435 3.347643 12 C 2.475546 3.674780 3.538233 4.085577 2.904360 13 H 3.327949 4.468481 4.145462 4.940739 3.954421 14 H 2.855735 3.056156 3.011272 3.668533 3.060045 15 H 2.806936 4.324172 4.379283 4.649156 2.773846 16 O 1.242064 3.249342 3.166829 2.720377 2.385013 17 H 2.513842 4.171931 3.731828 3.735767 3.897640 18 C 5.424919 6.727116 5.951710 6.536779 6.914186 19 H 5.995860 7.007203 6.144621 6.946227 7.499806 20 H 5.732735 7.413230 6.692339 7.207687 7.179008 21 H 5.895740 7.048111 6.305240 6.746016 7.351203 22 O 3.487573 5.001263 4.445338 4.594930 4.894551 23 O 3.589438 4.814529 4.038068 4.842740 5.070092 24 H 4.584576 3.291018 2.370513 3.558395 5.654237 25 N 3.868044 2.805544 1.825762 3.213519 4.933697 26 H 3.612772 3.383214 2.432602 3.647170 4.887657 27 C 4.737043 3.439600 2.611651 4.133329 5.625539 28 H 5.217949 3.306188 2.670120 4.097139 5.885506 29 H 4.385672 3.505036 2.808466 4.263065 5.188729 30 H 5.630257 4.509018 3.641989 5.154678 6.622525 6 7 8 9 10 6 H 0.000000 7 H 1.775129 0.000000 8 H 1.778339 1.777099 0.000000 9 C 5.834285 5.862596 6.004755 0.000000 10 N 3.314773 2.840158 2.682665 3.630121 0.000000 11 H 4.099979 3.764440 3.643599 2.719077 1.018316 12 C 3.935470 3.149703 2.642866 4.835588 1.449239 13 H 4.984035 4.115478 3.730547 4.784061 2.066761 14 H 3.974017 3.550479 2.457515 5.375191 2.107912 15 H 3.857840 2.666563 2.510395 5.600913 2.109876 16 O 2.495102 2.984525 3.189805 3.384329 2.249855 17 H 4.080189 4.388191 4.624410 1.929658 2.855198 18 C 7.277716 7.275400 7.500546 1.501372 5.073121 19 H 7.934684 7.910079 7.964859 2.131306 5.461985 20 H 7.597605 7.381662 7.829488 2.112651 5.340682 21 H 7.566788 7.763206 7.997430 2.150294 5.754976 22 O 5.078597 5.332227 5.611924 1.308210 3.636534 23 O 5.640800 5.508785 5.450263 1.223730 2.909586 24 H 5.879981 6.589845 5.609920 3.995825 4.365085 25 N 5.306522 5.823791 4.831503 3.757585 3.483403 26 H 5.347005 5.657368 4.948505 2.819726 3.077505 27 C 6.144746 6.460723 5.274277 4.826017 4.072592 28 H 6.306097 6.793956 5.394463 5.764088 4.720441 29 H 5.865643 5.910621 4.761881 4.912648 3.518103 30 H 7.167242 7.412459 6.312962 5.028522 4.859566 11 12 13 14 15 11 H 0.000000 12 C 2.124645 0.000000 13 H 2.294079 1.089589 0.000000 14 H 2.740889 1.094469 1.776331 0.000000 15 H 2.937836 1.091744 1.764196 1.781449 0.000000 16 O 2.422720 3.599492 4.314261 3.959084 4.010469 17 H 2.402187 4.291458 4.675733 4.761264 4.893593 18 C 4.129095 6.202902 6.003931 6.771842 6.956301 19 H 4.458197 6.427577 6.085738 6.923510 7.265214 20 H 4.444752 6.431693 6.173690 7.140675 7.063882 21 H 4.867489 6.985831 6.897571 7.496276 7.735112 22 O 2.977689 5.029307 5.246416 5.539749 5.677547 23 O 1.898166 3.895326 3.706117 4.409369 4.754151 24 H 3.881120 5.002346 5.165746 4.671092 6.035147 25 N 3.054367 4.011458 4.165644 3.690004 5.058313 26 H 2.401911 3.786487 3.808383 3.747416 4.836370 27 C 3.739803 4.094173 4.033078 3.573392 5.151122 28 H 4.561230 4.627602 4.711325 3.887651 5.610245 29 H 3.307656 3.237952 3.074685 2.724027 4.270054 30 H 4.364239 4.878042 4.610526 4.465404 5.948251 16 17 18 19 20 16 O 0.000000 17 H 1.586491 0.000000 18 C 4.797920 3.253932 0.000000 19 H 5.501546 4.025790 1.088518 0.000000 20 H 5.167400 3.692060 1.093498 1.769505 0.000000 21 H 5.076832 3.491486 1.088819 1.795328 1.769202 22 O 2.590193 1.009909 2.356419 3.227902 2.840258 23 O 3.413195 2.373768 2.388895 2.569161 2.889605 24 H 4.402626 4.047759 4.931987 4.812359 5.895959 25 N 3.913102 3.730123 4.879531 4.802412 5.729815 26 H 3.582794 3.099914 3.948080 3.889491 4.752528 27 C 5.074000 5.009678 5.848972 5.570104 6.634500 28 H 5.588315 5.724321 6.821646 6.571888 7.644238 29 H 4.959939 5.047279 6.023613 5.790618 6.666871 30 H 5.890973 5.583402 5.811477 5.336488 6.613894 21 22 23 24 25 21 H 0.000000 22 O 2.496807 0.000000 23 O 3.230601 2.235999 0.000000 24 H 5.180182 4.248533 3.576806 0.000000 25 N 5.306814 4.076404 3.092495 1.013379 0.000000 26 H 4.479192 3.322891 2.088519 1.630738 1.015773 27 C 6.411625 5.355072 3.916180 2.048359 1.463033 28 H 7.304667 6.151676 4.920035 2.435729 2.096126 29 H 6.719232 5.480849 3.844146 2.938514 2.090764 30 H 6.392666 5.754548 4.126773 2.437166 2.158956 26 27 28 29 30 26 H 0.000000 27 C 2.050979 0.000000 28 H 2.944807 1.092426 0.000000 29 H 2.376147 1.092226 1.761268 0.000000 30 H 2.486432 1.096908 1.776234 1.773030 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8429416 0.5375862 0.4231406 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 800.5522523318 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 800.5327401930 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.94D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001035 -0.001059 -0.000051 Rot= 1.000000 0.000225 -0.000042 0.000011 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15911427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2296 358. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2011 354. Error on total polarization charges = 0.00551 SCF Done: E(RwB97XD) = -649.939797264 A.U. after 14 cycles NFock= 14 Conv=0.52D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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= 2.2705, EpsInf= 2.2374) 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845792836. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 1.08D-01 5.78D-02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 1.59D-02 5.01D-02. 87 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 3.86D-04 3.53D-03. 87 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.04D-06 3.36D-04. 87 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 2.93D-08 1.96D-05. 87 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.54D-10 1.27D-06. 81 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 6.65D-13 6.60D-08. 13 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 2.89D-15 6.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 616 with 93 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. D2PCM: C-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 6 0.000057158 0.000004680 0.000036958 2 8 -0.000089710 0.000007162 -0.000099861 3 1 -0.000166499 0.000083297 -0.000057780 4 1 -0.000020503 -0.000003921 -0.000011372 5 6 -0.000170900 -0.000038792 0.000001728 6 1 0.000201697 -0.000328246 0.000357039 7 1 -0.000085340 0.000565571 0.000113711 8 1 0.000248289 -0.000094480 -0.000532137 9 6 0.000032859 -0.000090801 -0.000020774 10 7 -0.000012272 0.000062433 0.000004068 11 1 -0.000012768 0.000086756 0.000041565 12 6 -0.000090256 0.000018949 -0.000039493 13 1 -0.000175662 0.000071534 -0.000017396 14 1 -0.000139859 -0.000039218 -0.000065819 15 1 -0.000063848 -0.000035031 -0.000063628 16 8 0.000071743 -0.000031582 0.000090210 17 1 0.000106406 -0.000231192 0.000151226 18 6 0.000109918 -0.000060090 -0.000069755 19 1 0.000088046 -0.000059810 -0.000007604 20 1 0.000172763 -0.000101803 -0.000181780 21 1 0.000067439 0.000067947 -0.000108762 22 8 0.000114138 -0.000210886 0.000262813 23 8 0.000132831 -0.000041486 -0.000236616 24 1 -0.000147878 0.000098083 0.000008337 25 7 -0.000142346 0.000088672 0.000025161 26 1 -0.000180695 -0.000001663 -0.000077724 27 6 -0.000003441 0.000076479 0.000094822 28 1 0.000125474 0.000196888 0.000162167 29 1 -0.000077476 0.000050285 0.000055568 30 1 0.000050691 -0.000109735 0.000185128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000565571 RMS 0.000143423 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 = 0.09986 NET REACTION COORDINATE UP TO THIS POINT = 3.99660 # 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 6 0 -1.276108 -1.476262 -0.043938 2 8 0 -2.090533 0.792054 -1.688396 3 1 0 -1.202170 1.123659 -1.428949 4 1 0 -1.891582 0.004031 -2.196204 5 6 0 -2.735256 -1.833207 -0.126651 6 1 0 -2.935399 -2.249429 -1.111707 7 1 0 -2.967943 -2.588193 0.630575 8 1 0 -3.369611 -0.962752 0.036190 9 6 0 2.634667 -0.951698 0.033450 10 7 0 -0.866990 -0.719384 0.979560 11 1 0 0.119646 -0.468052 0.964538 12 6 0 -1.737055 0.003709 1.885403 13 1 0 -1.120236 0.453737 2.662669 14 1 0 -2.281063 0.796487 1.362510 15 1 0 -2.453789 -0.663220 2.368620 16 8 0 -0.474944 -1.918803 -0.883433 17 1 0 1.102503 -1.768387 -0.806960 18 6 0 4.130178 -1.039731 0.134323 19 1 0 4.534744 -0.080004 0.450548 20 1 0 4.374512 -1.785510 0.895769 21 1 0 4.570202 -1.358301 -0.809384 22 8 0 2.111613 -1.803647 -0.810402 23 8 0 1.980813 -0.166213 0.706358 24 1 0 0.895235 2.173222 -1.771474 25 7 0 0.376620 1.902975 -0.943840 26 1 0 0.988897 1.309518 -0.391751 27 6 0 -0.009526 3.088323 -0.178113 28 1 0 -0.729727 3.673297 -0.754682 29 1 0 -0.506569 2.770707 0.741140 30 1 0 0.828870 3.741076 0.094230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.917669 0.000000 3 H 2.946746 0.983089 0.000000 4 H 2.683714 0.958348 1.522346 0.000000 5 C 1.504448 3.121972 3.576225 2.893143 0.000000 6 H 2.119237 3.208893 3.805581 2.709939 1.087950 7 H 2.133931 4.192081 4.597546 3.983573 1.094320 8 H 2.157051 2.773010 3.346273 2.846545 1.089318 9 C 3.946557 5.322869 4.600764 5.135338 5.444149 10 N 1.337084 3.301438 3.051240 3.414469 2.440230 11 H 1.995404 3.675706 3.163782 3.776001 3.347358 12 C 2.474903 3.676748 3.539113 4.084531 2.901556 13 H 3.327900 4.470760 4.146907 4.940228 3.952051 14 H 2.855420 3.056853 3.010531 3.666623 3.056007 15 H 2.805069 4.325409 4.379614 4.647464 2.770283 16 O 1.241957 3.256815 3.175377 2.725348 2.385175 17 H 2.515021 4.186677 3.749975 3.746466 3.898130 18 C 5.426809 6.736095 5.963053 6.540824 6.916061 19 H 5.996670 7.016399 6.155769 6.950541 7.500652 20 H 5.736566 7.424187 6.705741 7.212953 7.183065 21 H 5.897386 7.054224 6.313815 6.747879 7.352645 22 O 3.488739 5.016629 4.464625 4.605835 4.894949 23 O 3.589805 4.819645 4.044092 4.842446 5.070905 24 H 4.584522 3.290795 2.370234 3.556984 5.651316 25 N 3.867891 2.806306 1.826264 3.212342 4.930581 26 H 3.607186 3.381116 2.431274 3.641086 4.880196 27 C 4.738952 3.447375 2.616657 4.138560 5.626162 28 H 5.227012 3.320418 2.679271 4.109915 5.893908 29 H 4.386945 3.510933 2.811745 4.266233 5.188076 30 H 5.627667 4.516348 3.646377 5.158726 6.620000 6 7 8 9 10 6 H 0.000000 7 H 1.775209 0.000000 8 H 1.778130 1.776707 0.000000 9 C 5.832763 5.867189 6.004288 0.000000 10 N 3.315533 2.833416 2.685570 3.634652 0.000000 11 H 4.100902 3.760283 3.644375 2.725100 1.018255 12 C 3.936411 3.131714 2.649316 4.842982 1.449285 13 H 4.984761 4.098386 3.736913 4.794511 2.067172 14 H 3.978381 3.530381 2.457434 5.383953 2.108108 15 H 3.854956 2.643989 2.523625 5.606124 2.109639 16 O 2.493043 2.992548 3.184154 3.383141 2.250123 17 H 4.077858 4.393987 4.621661 1.928936 2.858490 18 C 7.275873 7.281986 7.500825 1.501492 5.078261 19 H 7.934109 7.912884 7.964280 2.131693 5.465106 20 H 7.594734 7.390959 7.835001 2.113268 5.349485 21 H 7.564361 7.772371 7.994503 2.149882 5.759478 22 O 5.075612 5.337960 5.609602 1.308239 3.640284 23 O 5.640415 5.510164 5.450746 1.223649 2.913866 24 H 5.888029 6.585214 5.593825 4.006057 4.363575 25 N 5.314143 5.816827 4.817374 3.768691 3.481781 26 H 5.346451 5.647466 4.933856 2.828860 3.072662 27 C 6.158241 6.452056 5.267570 4.833041 4.071127 28 H 6.330177 6.792260 5.393275 5.773289 4.724625 29 H 5.876566 5.898169 4.757382 4.921837 3.516743 30 H 7.177058 7.400209 6.305284 5.028590 4.853395 11 12 13 14 15 11 H 0.000000 12 C 2.125532 0.000000 13 H 2.295790 1.089556 0.000000 14 H 2.742416 1.094468 1.776347 0.000000 15 H 2.938045 1.091788 1.764206 1.781246 0.000000 16 O 2.423471 3.599365 4.315111 3.959688 4.008512 17 H 2.407298 4.295606 4.681531 4.767987 4.894172 18 C 4.135268 6.211237 6.015798 6.781162 6.962935 19 H 4.461822 6.434382 6.095667 6.932181 7.270402 20 H 4.454696 6.444527 6.190996 7.154107 7.074923 21 H 4.873068 6.992741 6.907946 7.503337 7.740756 22 O 2.983649 5.034496 5.253842 5.547779 5.678878 23 O 1.903078 3.904044 3.718601 4.418248 4.761915 24 H 3.881189 5.000848 5.165304 4.669703 6.033386 25 N 3.054458 4.009919 4.165066 3.688746 5.056577 26 H 2.398931 3.784360 3.809236 3.746101 4.833574 27 C 3.737665 4.093568 4.030478 3.575739 5.151150 28 H 4.563762 4.631483 4.711300 3.894250 5.615407 29 H 3.306299 3.237239 3.072004 2.726257 4.269920 30 H 4.356282 4.874442 4.604616 4.466634 5.945295 16 17 18 19 20 16 O 0.000000 17 H 1.586446 0.000000 18 C 4.797472 3.253270 0.000000 19 H 5.500696 4.026443 1.088461 0.000000 20 H 5.167257 3.688580 1.093474 1.769928 0.000000 21 H 5.076726 3.491864 1.088894 1.795196 1.768714 22 O 2.590148 1.009732 2.355988 3.229939 2.834090 23 O 3.410241 2.372450 2.389566 2.568158 2.896170 24 H 4.405755 4.063191 4.941658 4.822907 5.906870 25 N 3.915967 3.744935 4.889903 4.813161 5.742145 26 H 3.578636 3.107861 3.957698 3.900419 4.764378 27 C 5.077933 5.021921 5.854536 5.575294 6.642836 28 H 5.599382 5.742101 6.828004 6.576815 7.653484 29 H 4.963037 5.058567 6.032171 5.798778 6.678920 30 H 5.889820 5.589382 5.810022 5.334896 6.614922 21 22 23 24 25 21 H 0.000000 22 O 2.498599 0.000000 23 O 3.228542 2.235813 0.000000 24 H 5.186777 4.268339 3.576462 0.000000 25 N 5.314144 4.094760 3.094855 1.013396 0.000000 26 H 4.485245 3.335799 2.089861 1.630458 1.015814 27 C 6.414427 5.369394 3.916087 2.048122 1.463044 28 H 7.308161 6.170351 4.921737 2.434048 2.096145 29 H 6.725060 5.494258 3.848867 2.938582 2.090966 30 H 6.388875 5.762616 4.119293 2.437913 2.158873 26 27 28 29 30 26 H 0.000000 27 C 2.051009 0.000000 28 H 2.944968 1.092390 0.000000 29 H 2.378010 1.092225 1.761235 0.000000 30 H 2.484806 1.096889 1.776083 1.772993 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8422444 0.5367828 0.4222107 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 800.1943932385 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 800.1748993586 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.92D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000896 -0.001050 -0.000078 Rot= 1.000000 0.000215 -0.000039 -0.000008 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 16133283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 2306 1596. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2293 1552. Error on total polarization charges = 0.00551 SCF Done: E(RwB97XD) = -649.939917727 A.U. after 14 cycles NFock= 14 Conv=0.50D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000050399 -0.000011579 0.000030949 2 8 -0.000097778 -0.000014644 -0.000076825 3 1 -0.000145662 0.000079228 -0.000045380 4 1 -0.000015818 -0.000002948 -0.000014127 5 6 -0.000060561 -0.000033766 0.000007087 6 1 0.000168728 -0.000353929 0.000248467 7 1 -0.000097122 0.000445662 0.000199040 8 1 0.000180396 0.000048884 -0.000496667 9 6 0.000051385 -0.000075344 -0.000015948 10 7 -0.000004839 0.000050709 0.000000141 11 1 -0.000006893 0.000073965 0.000027542 12 6 -0.000076052 0.000018833 -0.000046342 13 1 -0.000145896 0.000068247 -0.000024938 14 1 -0.000109081 -0.000028517 -0.000076885 15 1 -0.000055661 -0.000019144 -0.000069631 16 8 0.000069123 -0.000042245 0.000075165 17 1 0.000086693 -0.000208243 0.000139876 18 6 0.000090236 -0.000041014 -0.000059784 19 1 0.000072877 -0.000051709 0.000005659 20 1 0.000147721 -0.000101360 -0.000162656 21 1 0.000056254 0.000071886 -0.000104473 22 8 0.000087332 -0.000219476 0.000206203 23 8 0.000096867 0.000003387 -0.000188789 24 1 -0.000145692 0.000094084 0.000005710 25 7 -0.000134545 0.000076061 0.000012211 26 1 -0.000158976 -0.000007935 -0.000074683 27 6 -0.000001899 0.000056294 0.000100699 28 1 0.000106745 0.000190974 0.000151195 29 1 -0.000071546 0.000033909 0.000060007 30 1 0.000063265 -0.000100269 0.000187176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496667 RMS 0.000126115 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 = 0.09984 NET REACTION COORDINATE UP TO THIS POINT = 4.09644 # 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 6 0 -1.273893 -1.477132 -0.042735 2 8 0 -2.095151 0.791699 -1.691389 3 1 0 -1.208594 1.127172 -1.430676 4 1 0 -1.892232 0.003375 -2.197200 5 6 0 -2.733204 -1.832950 -0.126789 6 1 0 -2.928396 -2.267551 -1.105082 7 1 0 -2.973584 -2.571714 0.644184 8 1 0 -3.364621 -0.956180 0.014621 9 6 0 2.638145 -0.954919 0.032773 10 7 0 -0.866844 -0.717329 0.979555 11 1 0 0.119471 -0.464910 0.965520 12 6 0 -1.740275 0.004629 1.883134 13 1 0 -1.126401 0.456904 2.661404 14 1 0 -2.285565 0.795453 1.358602 15 1 0 -2.456349 -0.663846 2.365279 16 8 0 -0.471629 -1.921182 -0.880242 17 1 0 1.106063 -1.777613 -0.800666 18 6 0 4.133993 -1.041061 0.131719 19 1 0 4.537863 -0.082161 0.451155 20 1 0 4.380981 -1.790432 0.888786 21 1 0 4.572739 -1.354921 -0.814272 22 8 0 2.114973 -1.815031 -0.802863 23 8 0 1.984099 -0.164245 0.699360 24 1 0 0.888509 2.177576 -1.771313 25 7 0 0.370378 1.906134 -0.943748 26 1 0 0.982043 1.308775 -0.395076 27 6 0 -0.009645 3.090376 -0.173164 28 1 0 -0.725464 3.682385 -0.748061 29 1 0 -0.509801 2.771855 0.744099 30 1 0 0.832392 3.736844 0.103089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.922348 0.000000 3 H 2.951787 0.983107 0.000000 4 H 2.686255 0.958371 1.522446 0.000000 5 C 1.504414 3.121517 3.575875 2.892391 0.000000 6 H 2.119134 3.224447 3.819408 2.724602 1.088134 7 H 2.135162 4.187970 4.593691 3.984202 1.094511 8 H 2.155418 2.752653 3.328317 2.825035 1.089684 9 C 3.947460 5.331744 4.612394 5.139594 5.444978 10 N 1.337185 3.304519 3.054209 3.415056 2.439652 11 H 1.995654 3.680052 3.168634 3.777439 3.347003 12 C 2.474287 3.677313 3.538944 4.083163 2.898688 13 H 3.327854 4.471842 4.147425 4.939455 3.949590 14 H 2.855147 3.055931 3.008318 3.664127 3.052092 15 H 2.803242 4.325000 4.378803 4.645388 2.766560 16 O 1.241864 3.263971 3.184111 2.730643 2.385414 17 H 2.515738 4.200301 3.767271 3.756594 3.898352 18 C 5.428243 6.744255 5.973738 6.544471 6.917536 19 H 5.997197 7.025027 6.166485 6.954655 7.501179 20 H 5.739641 7.434042 6.718308 7.217635 7.186433 21 H 5.898585 7.059608 6.321752 6.749319 7.353771 22 O 3.489468 5.030871 4.482946 4.616110 4.895122 23 O 3.590109 4.823877 4.049457 4.841911 5.071493 24 H 4.584851 3.290786 2.370068 3.555426 5.648503 25 N 3.868067 2.807093 1.826754 3.211081 4.927514 26 H 3.602037 3.378894 2.429884 3.634994 4.872933 27 C 4.741041 3.455179 2.621638 4.143723 5.626639 28 H 5.236303 3.334963 2.688584 4.122677 5.902196 29 H 4.388261 3.516527 2.814772 4.269291 5.187119 30 H 5.625233 4.523776 3.650815 5.162723 6.617321 6 7 8 9 10 6 H 0.000000 7 H 1.776089 0.000000 8 H 1.778685 1.777417 0.000000 9 C 5.831303 5.871912 6.002793 0.000000 10 N 3.316458 2.826582 2.688314 3.638378 0.000000 11 H 4.102000 3.756178 3.644784 2.730172 1.018200 12 C 3.937495 3.113452 2.655747 4.849240 1.449331 13 H 4.985605 4.080905 3.743246 4.803618 2.067561 14 H 3.983084 3.510210 2.457409 5.391154 2.108306 15 H 3.852026 2.621003 2.536929 5.610630 2.109411 16 O 2.491231 3.001141 3.178272 3.382004 2.250400 17 H 4.075484 4.400195 4.618058 1.928398 2.861076 18 C 7.274015 7.288564 7.500008 1.501590 5.082519 19 H 7.933651 7.915615 7.962645 2.132060 5.467495 20 H 7.591452 7.399990 7.839291 2.113839 5.357187 21 H 7.562043 7.781688 7.990478 2.149452 5.763107 22 O 5.072641 5.344149 5.606412 1.308354 3.643240 23 O 5.640258 5.511585 5.450214 1.223633 2.917583 24 H 5.896760 6.580740 5.576657 4.016028 4.362226 25 N 5.322367 5.809882 4.802242 3.779151 3.480284 26 H 5.346564 5.637840 4.918471 2.837258 3.068077 27 C 6.172112 6.443001 5.259823 4.839175 4.069665 28 H 6.354691 6.790150 5.391021 5.781708 4.728861 29 H 5.887672 5.885061 4.751881 4.929949 3.515299 30 H 7.187209 7.387567 6.296604 5.027755 4.847191 11 12 13 14 15 11 H 0.000000 12 C 2.126297 0.000000 13 H 2.297381 1.089540 0.000000 14 H 2.743579 1.094476 1.776392 0.000000 15 H 2.938324 1.091826 1.764237 1.781044 0.000000 16 O 2.424245 3.599230 4.315933 3.960163 4.006671 17 H 2.411632 4.298932 4.686459 4.773495 4.894330 18 C 4.140478 6.218356 6.026189 6.788870 6.968765 19 H 4.464667 6.439962 6.104071 6.939224 7.274697 20 H 4.463559 6.456063 6.206767 7.165917 7.085076 21 H 4.877640 6.998466 6.916880 7.508783 7.745657 22 O 2.988651 5.038719 5.260166 5.554394 5.679730 23 O 1.907374 3.911624 3.729699 4.425568 4.768905 24 H 3.881290 4.998719 5.164258 4.667053 6.031015 25 N 3.054523 4.007723 4.163861 3.686253 5.054191 26 H 2.396082 3.781806 3.809632 3.743815 4.830459 27 C 3.735416 4.092100 4.027045 3.576701 5.150169 28 H 4.566216 4.634536 4.710512 3.899528 5.619481 29 H 3.304794 3.235585 3.068428 2.727108 4.268643 30 H 4.348193 4.869970 4.597810 4.466515 5.941329 16 17 18 19 20 16 O 0.000000 17 H 1.586208 0.000000 18 C 4.796919 3.252723 0.000000 19 H 5.499965 4.027265 1.088411 0.000000 20 H 5.166660 3.685037 1.093485 1.770402 0.000000 21 H 5.076480 3.492376 1.088993 1.795116 1.768289 22 O 2.589935 1.009606 2.355613 3.231995 2.827909 23 O 3.407722 2.371493 2.390202 2.567110 2.902655 24 H 4.409513 4.078358 4.951195 4.833587 5.917650 25 N 3.919357 3.759215 4.899733 4.823588 5.753930 26 H 3.575076 3.115393 3.966614 3.910839 4.775579 27 C 5.082234 5.033476 5.859306 5.579838 6.650385 28 H 5.610870 5.759239 6.833687 6.581226 7.662034 29 H 4.966341 5.069022 6.039716 5.806043 6.689929 30 H 5.889030 5.594721 5.807733 5.332585 6.615178 21 22 23 24 25 21 H 0.000000 22 O 2.500488 0.000000 23 O 3.226430 2.235821 0.000000 24 H 5.193074 4.287543 3.576126 0.000000 25 N 5.320816 4.112242 3.096833 1.013412 0.000000 26 H 4.490445 3.347833 2.090860 1.630213 1.015881 27 C 6.416380 5.382708 3.915211 2.047917 1.463095 28 H 7.310936 6.188107 4.922735 2.432365 2.096242 29 H 6.729861 5.506547 3.852561 2.938663 2.091177 30 H 6.384185 5.769669 4.111018 2.438822 2.158895 26 27 28 29 30 26 H 0.000000 27 C 2.051047 0.000000 28 H 2.945200 1.092418 0.000000 29 H 2.379901 1.092238 1.761283 0.000000 30 H 2.483160 1.096934 1.776046 1.773015 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8416574 0.5361181 0.4213625 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 799.8787921108 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 799.8593115677 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.91D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000778 -0.001161 -0.000028 Rot= 1.000000 0.000210 -0.000050 -0.000035 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 16091568. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2306. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2314 1619. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2306. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2289 1551. Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -649.940030690 A.U. after 14 cycles NFock= 14 Conv=0.49D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000058717 -0.000024653 0.000040345 2 8 -0.000070191 -0.000014097 -0.000064193 3 1 -0.000146364 0.000064649 -0.000037373 4 1 -0.000016352 0.000005682 -0.000010295 5 6 -0.000183584 -0.000048618 0.000018509 6 1 0.000162333 -0.000290069 0.000372847 7 1 -0.000077032 0.000550857 0.000069735 8 1 0.000257649 -0.000111525 -0.000492948 9 6 0.000011134 -0.000062377 -0.000016344 10 7 -0.000000325 0.000036467 -0.000006090 11 1 -0.000001694 0.000060631 0.000017191 12 6 -0.000056102 0.000022366 -0.000053766 13 1 -0.000124588 0.000061632 -0.000037003 14 1 -0.000079704 -0.000021933 -0.000087522 15 1 -0.000047137 -0.000004510 -0.000073205 16 8 0.000057403 -0.000049988 0.000070766 17 1 0.000078849 -0.000189527 0.000125965 18 6 0.000079631 -0.000042501 -0.000051302 19 1 0.000058980 -0.000048996 0.000015439 20 1 0.000122847 -0.000084941 -0.000160758 21 1 0.000043142 0.000081522 -0.000085094 22 8 0.000086983 -0.000154136 0.000225342 23 8 0.000102737 -0.000028345 -0.000208741 24 1 -0.000142027 0.000090993 0.000003016 25 7 -0.000122429 0.000075563 0.000020973 26 1 -0.000153837 -0.000000803 -0.000083568 27 6 0.000001449 0.000055576 0.000092374 28 1 0.000116349 0.000162688 0.000164154 29 1 -0.000062349 0.000024747 0.000056710 30 1 0.000045512 -0.000116354 0.000174835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550857 RMS 0.000130069 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 = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 4.19638 # 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 6 0 -1.271680 -1.478483 -0.041495 2 8 0 -2.099601 0.791302 -1.694054 3 1 0 -1.214830 1.130555 -1.432146 4 1 0 -1.892863 0.002889 -2.198203 5 6 0 -2.731254 -1.832824 -0.126773 6 1 0 -2.921823 -2.285792 -1.097624 7 1 0 -2.979585 -2.554635 0.657573 8 1 0 -3.359313 -0.950251 -0.006998 9 6 0 2.641310 -0.957822 0.032091 10 7 0 -0.866458 -0.715711 0.979421 11 1 0 0.119542 -0.462211 0.966141 12 6 0 -1.743006 0.005783 1.880388 13 1 0 -1.131949 0.460198 2.659598 14 1 0 -2.289099 0.794744 1.353880 15 1 0 -2.458778 -0.663750 2.361573 16 8 0 -0.468464 -1.924260 -0.877036 17 1 0 1.109401 -1.786606 -0.794498 18 6 0 4.137455 -1.042141 0.129311 19 1 0 4.540608 -0.084193 0.452313 20 1 0 4.386915 -1.795309 0.881776 21 1 0 4.575040 -1.350995 -0.818963 22 8 0 2.118125 -1.825826 -0.795432 23 8 0 1.987022 -0.162109 0.692337 24 1 0 0.881514 2.182109 -1.771319 25 7 0 0.364125 1.909260 -0.943734 26 1 0 0.975329 1.307971 -0.398757 27 6 0 -0.009687 3.092135 -0.167963 28 1 0 -0.721110 3.691284 -0.740912 29 1 0 -0.512870 2.772532 0.747275 30 1 0 0.835983 3.732157 0.112232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.927170 0.000000 3 H 2.957062 0.983111 0.000000 4 H 2.689185 0.958385 1.522564 0.000000 5 C 1.504388 3.121120 3.575633 2.891982 0.000000 6 H 2.118991 3.240414 3.833686 2.740090 1.088139 7 H 2.136290 4.183278 4.589325 3.984639 1.094476 8 H 2.153701 2.732406 3.310529 2.803628 1.089834 9 C 3.948164 5.339967 4.623324 5.143530 5.445669 10 N 1.337272 3.307446 3.057076 3.415726 2.439071 11 H 1.995905 3.684091 3.173205 3.778778 3.346651 12 C 2.473626 3.677069 3.537932 4.081344 2.895825 13 H 3.327749 4.472166 4.147121 4.938254 3.947099 14 H 2.854780 3.053821 3.004789 3.660782 3.048269 15 H 2.801380 4.323690 4.377127 4.642868 2.762761 16 O 1.241774 3.271452 3.193290 2.736475 2.385681 17 H 2.516247 4.213371 3.783975 3.766466 3.898541 18 C 5.429394 6.751817 5.983787 6.547835 6.918809 19 H 5.997549 7.033190 6.176720 6.958618 7.501535 20 H 5.742170 7.443141 6.730116 7.221869 7.189361 21 H 5.899564 7.064421 6.329035 6.750487 7.354809 22 O 3.489964 5.044411 4.500464 4.626011 4.895266 23 O 3.590333 4.827457 4.054166 4.841069 5.071918 24 H 4.585681 3.290496 2.369697 3.553646 5.645911 25 N 3.868681 2.807625 1.827027 3.209663 4.924631 26 H 3.597362 3.376379 2.428202 3.628742 4.865935 27 C 4.743329 3.462734 2.626466 4.148695 5.627063 28 H 5.245837 3.349420 2.697944 4.135331 5.910466 29 H 4.389656 3.521800 2.817572 4.272136 5.185990 30 H 5.622868 4.530889 3.655034 5.166445 6.614478 6 7 8 9 10 6 H 0.000000 7 H 1.776606 0.000000 8 H 1.778913 1.777610 0.000000 9 C 5.829940 5.876691 6.000755 0.000000 10 N 3.317196 2.819668 2.691162 3.641495 0.000000 11 H 4.102983 3.752071 3.645218 2.734483 1.018152 12 C 3.938207 3.095180 2.662456 4.854582 1.449356 13 H 4.986062 4.063383 3.749833 4.811658 2.067908 14 H 3.987469 3.489979 2.458120 5.396994 2.108459 15 H 3.848567 2.598134 2.550132 5.614612 2.109153 16 O 2.489645 3.009671 3.172171 3.381007 2.250649 17 H 4.073307 4.406606 4.614006 1.927921 2.863149 18 C 7.272237 7.295132 7.498570 1.501670 5.086098 19 H 7.933298 7.918239 7.960514 2.132404 5.469280 20 H 7.587901 7.408924 7.842709 2.114352 5.364047 21 H 7.560056 7.791102 7.985853 2.148998 5.766080 22 O 5.069907 5.350610 5.602730 1.308414 3.645572 23 O 5.640101 5.512946 5.449177 1.223592 2.920829 24 H 5.906045 6.576043 5.559597 4.025958 4.361117 25 N 5.331003 5.802666 4.787303 3.789190 3.478985 26 H 5.347087 5.628224 4.903281 2.845162 3.063796 27 C 6.186024 6.433336 5.252313 4.844580 4.068199 28 H 6.379327 6.787339 5.389118 5.789438 4.733105 29 H 5.898588 5.871238 4.746608 4.937194 3.513796 30 H 7.197261 7.374260 6.288058 5.026085 4.840853 11 12 13 14 15 11 H 0.000000 12 C 2.126958 0.000000 13 H 2.298883 1.089519 0.000000 14 H 2.744417 1.094481 1.776461 0.000000 15 H 2.938636 1.091853 1.764243 1.780854 0.000000 16 O 2.425003 3.599015 4.316669 3.960389 4.004850 17 H 2.415304 4.301616 4.690688 4.777938 4.894231 18 C 4.144905 6.224487 6.035396 6.795168 6.973985 19 H 4.466850 6.444479 6.111168 6.944800 7.278226 20 H 4.471548 6.466614 6.221401 7.176379 7.094628 21 H 4.881394 7.003217 6.924633 7.512779 7.750014 22 O 2.992811 5.042136 5.265560 5.559725 5.680242 23 O 1.911155 3.918260 3.739701 4.431525 4.775262 24 H 3.881587 4.995945 5.162561 4.663092 6.028040 25 N 3.054721 4.004859 4.161973 3.682495 5.051160 26 H 2.393505 3.778829 3.809577 3.740538 4.827029 27 C 3.733131 4.089708 4.022644 3.576273 5.148133 28 H 4.568615 4.636637 4.708734 3.903420 5.622386 29 H 3.303242 3.232969 3.063842 2.726647 4.266211 30 H 4.339951 4.864507 4.589939 4.465000 5.936244 16 17 18 19 20 16 O 0.000000 17 H 1.586007 0.000000 18 C 4.796390 3.252194 0.000000 19 H 5.499439 4.028143 1.088360 0.000000 20 H 5.165729 3.681314 1.093479 1.770870 0.000000 21 H 5.076312 3.492995 1.089080 1.795025 1.767858 22 O 2.589747 1.009487 2.355208 3.233973 2.821590 23 O 3.405514 2.370630 2.390778 2.566025 2.909075 24 H 4.414120 4.093508 4.960780 4.844547 5.928457 25 N 3.923459 3.773212 4.909197 4.833819 5.765341 26 H 3.572200 3.122658 3.975038 3.920926 4.786338 27 C 5.086991 5.044503 5.863395 5.583815 6.657264 28 H 5.622873 5.775891 6.838732 6.585111 7.669925 29 H 4.969931 5.078835 6.046415 5.812531 6.700086 30 H 5.888573 5.599434 5.804648 5.329581 6.614696 21 22 23 24 25 21 H 0.000000 22 O 2.502489 0.000000 23 O 3.224177 2.235755 0.000000 24 H 5.199225 4.306402 3.575907 0.000000 25 N 5.326972 4.129088 3.098563 1.013427 0.000000 26 H 4.494952 3.359169 2.091685 1.629982 1.015932 27 C 6.417548 5.395149 3.913703 2.047714 1.463130 28 H 7.312994 6.205056 4.923091 2.430587 2.096302 29 H 6.733751 5.517877 3.855463 2.938744 2.091380 30 H 6.378566 5.775718 4.102039 2.439772 2.158859 26 27 28 29 30 26 H 0.000000 27 C 2.051039 0.000000 28 H 2.945362 1.092416 0.000000 29 H 2.381819 1.092245 1.761297 0.000000 30 H 2.481371 1.096948 1.775969 1.773009 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8411157 0.5355616 0.4205661 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 799.5999264311 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 799.5804565077 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.90D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000700 -0.001229 -0.000004 Rot= 1.000000 0.000207 -0.000055 -0.000048 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 16036032. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 2311. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2299 1001. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2311. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 2306 1768. Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -649.940138178 A.U. after 14 cycles NFock= 14 Conv=0.48D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000048837 -0.000025867 0.000038299 2 8 -0.000071200 -0.000027643 -0.000038041 3 1 -0.000131185 0.000059089 -0.000028047 4 1 -0.000013602 0.000008179 -0.000013326 5 6 -0.000199338 -0.000066439 0.000041301 6 1 0.000143625 -0.000266345 0.000382176 7 1 -0.000070451 0.000543982 0.000036923 8 1 0.000270568 -0.000120855 -0.000501813 9 6 0.000002001 -0.000051387 -0.000015097 10 7 0.000003699 0.000024870 -0.000008859 11 1 0.000002110 0.000046600 0.000009013 12 6 -0.000039842 0.000030214 -0.000053749 13 1 -0.000102712 0.000060525 -0.000045186 14 1 -0.000054919 -0.000013624 -0.000093995 15 1 -0.000042166 0.000010444 -0.000072386 16 8 0.000048610 -0.000060554 0.000065551 17 1 0.000067361 -0.000171153 0.000113606 18 6 0.000070154 -0.000035936 -0.000043303 19 1 0.000046879 -0.000045619 0.000024101 20 1 0.000103811 -0.000075559 -0.000153309 21 1 0.000034637 0.000088194 -0.000072889 22 8 0.000079491 -0.000132318 0.000207738 23 8 0.000090235 -0.000025177 -0.000196897 24 1 -0.000136326 0.000088866 0.000001620 25 7 -0.000112095 0.000071737 0.000022034 26 1 -0.000141533 0.000000394 -0.000086070 27 6 0.000003831 0.000047158 0.000088724 28 1 0.000112924 0.000144631 0.000167096 29 1 -0.000054076 0.000013171 0.000057306 30 1 0.000040673 -0.000119579 0.000167480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543982 RMS 0.000126436 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 = 0.09982 NET REACTION COORDINATE UP TO THIS POINT = 4.29619 # 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 6 0 -1.269561 -1.480261 -0.040272 2 8 0 -2.103971 0.790305 -1.695566 3 1 0 -1.220903 1.133592 -1.433086 4 1 0 -1.893499 0.002621 -2.199320 5 6 0 -2.729463 -1.832817 -0.126765 6 1 0 -2.915554 -2.304248 -1.089679 7 1 0 -2.986139 -2.537023 0.670746 8 1 0 -3.353548 -0.944391 -0.029497 9 6 0 2.644117 -0.960379 0.031397 10 7 0 -0.865925 -0.714573 0.979209 11 1 0 0.119775 -0.460062 0.966433 12 6 0 -1.745193 0.007196 1.877334 13 1 0 -1.136671 0.463610 2.657330 14 1 0 -2.291615 0.794447 1.348609 15 1 0 -2.461037 -0.662833 2.357769 16 8 0 -0.465474 -1.927929 -0.873846 17 1 0 1.112445 -1.795195 -0.788613 18 6 0 4.140521 -1.042948 0.127125 19 1 0 4.542927 -0.086044 0.453962 20 1 0 4.392251 -1.800030 0.874877 21 1 0 4.577098 -1.346603 -0.823384 22 8 0 2.121018 -1.835878 -0.788320 23 8 0 1.989537 -0.159861 0.685439 24 1 0 0.874505 2.186754 -1.771447 25 7 0 0.358022 1.912281 -0.943816 26 1 0 0.968905 1.307110 -0.402703 27 6 0 -0.009649 3.093551 -0.162620 28 1 0 -0.716828 3.699770 -0.733362 29 1 0 -0.515647 2.772671 0.750623 30 1 0 0.839556 3.727166 0.121441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.931162 0.000000 3 H 2.962183 0.983133 0.000000 4 H 2.692532 0.958391 1.522693 0.000000 5 C 1.504357 3.119799 3.575166 2.891912 0.000000 6 H 2.118845 3.256075 3.848183 2.756365 1.088155 7 H 2.137506 4.177172 4.584276 3.985090 1.094446 8 H 2.151807 2.710424 3.291846 2.781494 1.090067 9 C 3.948707 5.347114 4.633336 5.147176 5.446239 10 N 1.337364 3.309357 3.059558 3.416625 2.438529 11 H 1.996125 3.687100 3.177238 3.780125 3.346296 12 C 2.473048 3.675268 3.535891 4.079353 2.893242 13 H 3.327664 4.471030 4.145778 4.936836 3.944838 14 H 2.854449 3.049955 2.999878 3.656950 3.044824 15 H 2.799715 4.320722 4.374432 4.640258 2.759316 16 O 1.241695 3.278520 3.202551 2.742838 2.385963 17 H 2.516576 4.225247 3.799691 3.775969 3.898682 18 C 5.430308 6.758454 5.993034 6.550951 6.919901 19 H 5.997760 7.040576 6.186291 6.962424 7.501741 20 H 5.744203 7.451035 6.740945 7.225711 7.191883 21 H 5.900385 7.068505 6.335607 6.751461 7.355781 22 O 3.490282 5.056725 4.516848 4.635445 4.895389 23 O 3.590520 4.829991 4.058090 4.840062 5.072220 24 H 4.587046 3.290463 2.369467 3.551810 5.643627 25 N 3.869724 2.808090 1.827223 3.208183 4.921981 26 H 3.593261 3.373597 2.426326 3.622552 4.859343 27 C 4.745746 3.470022 2.631095 4.153419 5.627414 28 H 5.255341 3.363776 2.707208 4.147590 5.918461 29 H 4.391051 3.526526 2.820026 4.274788 5.184719 30 H 5.620661 4.537734 3.659054 5.169890 6.611575 6 7 8 9 10 6 H 0.000000 7 H 1.777151 0.000000 8 H 1.779055 1.778147 0.000000 9 C 5.828613 5.881697 5.997995 0.000000 10 N 3.317883 2.812789 2.694174 3.644058 0.000000 11 H 4.103882 3.748053 3.645603 2.738049 1.018108 12 C 3.938995 3.077149 2.669892 4.858983 1.449376 13 H 4.986536 4.046090 3.757133 4.818467 2.068214 14 H 3.992049 3.469950 2.459763 5.401472 2.108599 15 H 3.845222 2.575726 2.564155 5.618107 2.108906 16 O 2.488191 3.018362 3.165635 3.380114 2.250868 17 H 4.071186 4.413438 4.609254 1.927524 2.864767 18 C 7.270466 7.301853 7.496353 1.501735 5.089045 19 H 7.932982 7.920930 7.957689 2.132722 5.470522 20 H 7.584045 7.417916 7.845216 2.114817 5.370058 21 H 7.558296 7.800774 7.980424 2.148543 5.768475 22 O 5.067272 5.357568 5.598342 1.308460 3.647371 23 O 5.639978 5.514387 5.447492 1.223550 2.923640 24 H 5.915949 6.571374 5.542102 4.035619 4.360379 25 N 5.340103 5.795389 4.772034 3.798611 3.477993 26 H 5.348165 5.618899 4.887959 2.852416 3.059981 27 C 6.199997 6.423189 5.244460 4.849171 4.066792 28 H 6.403873 6.783722 5.386645 5.796360 4.737252 29 H 5.909431 5.856838 4.741182 4.943384 3.512238 30 H 7.207332 7.360554 6.279200 5.023706 4.834613 11 12 13 14 15 11 H 0.000000 12 C 2.127480 0.000000 13 H 2.300208 1.089499 0.000000 14 H 2.744931 1.094482 1.776542 0.000000 15 H 2.938966 1.091874 1.764244 1.780667 0.000000 16 O 2.425650 3.598802 4.317310 3.960482 4.003257 17 H 2.418298 4.303717 4.694172 4.781379 4.894051 18 C 4.148565 6.229579 6.043212 6.800030 6.978597 19 H 4.468422 6.447878 6.116763 6.948857 7.280980 20 H 4.478611 6.476049 6.234596 7.185388 7.103502 21 H 4.884376 7.006997 6.931046 7.515375 7.753877 22 O 2.996165 5.044821 5.269980 5.563848 5.680593 23 O 1.914442 3.923866 3.748366 4.436074 4.780928 24 H 3.882170 4.992684 5.160245 4.658066 6.024651 25 N 3.055131 4.001469 4.159449 3.677681 5.047650 26 H 2.391328 3.775536 3.809035 3.736430 4.823420 27 C 3.730908 4.086455 4.017324 3.574501 5.145103 28 H 4.570931 4.637712 4.705932 3.905824 5.624026 29 H 3.301650 3.229414 3.058262 2.724888 4.262646 30 H 4.331856 4.858217 4.581158 4.462176 5.930192 16 17 18 19 20 16 O 0.000000 17 H 1.585785 0.000000 18 C 4.795865 3.251721 0.000000 19 H 5.499063 4.029069 1.088310 0.000000 20 H 5.164483 3.677547 1.093469 1.771333 0.000000 21 H 5.076221 3.493746 1.089162 1.794934 1.767442 22 O 2.589543 1.009393 2.354818 3.235866 2.815317 23 O 3.403602 2.369902 2.391294 2.564923 2.915318 24 H 4.419485 4.108345 4.970153 4.855448 5.939026 25 N 3.928137 3.786638 4.918089 4.843606 5.776150 26 H 3.569999 3.129509 3.982792 3.930443 4.796439 27 C 5.092041 5.054780 5.866727 5.587123 6.663352 28 H 5.635061 5.791713 6.843073 6.588410 7.677039 29 H 4.973636 5.087763 6.052074 5.818026 6.709135 30 H 5.888447 5.603494 5.800896 5.325983 6.613563 21 22 23 24 25 21 H 0.000000 22 O 2.504585 0.000000 23 O 3.221859 2.235684 0.000000 24 H 5.205059 4.324570 3.575778 0.000000 25 N 5.332489 4.145001 3.100015 1.013441 0.000000 26 H 4.498691 3.369634 2.092306 1.629769 1.015980 27 C 6.417930 5.406525 3.911603 2.047519 1.463164 28 H 7.314345 6.220916 4.922821 2.428822 2.096356 29 H 6.736614 5.528026 3.857452 2.938819 2.091576 30 H 6.372209 5.780768 4.092619 2.440721 2.158809 26 27 28 29 30 26 H 0.000000 27 C 2.050995 0.000000 28 H 2.945481 1.092406 0.000000 29 H 2.383679 1.092251 1.761306 0.000000 30 H 2.479543 1.096954 1.775886 1.772994 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8406916 0.5351282 0.4198391 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 799.3669398552 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 799.3474770786 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.88D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000585 -0.001352 0.000116 Rot= 1.000000 0.000201 -0.000069 -0.000065 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 16077675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 2308. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2308 1789. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 2308. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 2311 417. Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -649.940239600 A.U. after 14 cycles NFock= 14 Conv=0.46D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000039718 -0.000021407 0.000033434 2 8 -0.000052685 -0.000001061 -0.000036581 3 1 -0.000123774 0.000049209 -0.000016416 4 1 -0.000013114 0.000002617 -0.000015517 5 6 -0.000232433 -0.000040160 0.000040042 6 1 0.000132767 -0.000250513 0.000395346 7 1 -0.000073236 0.000558265 -0.000000900 8 1 0.000289446 -0.000215856 -0.000467487 9 6 -0.000000349 -0.000042515 -0.000014040 10 7 0.000007085 0.000014727 -0.000009844 11 1 0.000005909 0.000033831 0.000003028 12 6 -0.000026534 0.000035985 -0.000054295 13 1 -0.000081783 0.000061065 -0.000050860 14 1 -0.000034933 -0.000005701 -0.000100512 15 1 -0.000038330 0.000025414 -0.000069366 16 8 0.000041729 -0.000069564 0.000062238 17 1 0.000058115 -0.000156048 0.000103423 18 6 0.000062323 -0.000028934 -0.000036678 19 1 0.000036532 -0.000042334 0.000031279 20 1 0.000088526 -0.000068024 -0.000145790 21 1 0.000028270 0.000093533 -0.000063106 22 8 0.000071071 -0.000119619 0.000185612 23 8 0.000076051 -0.000017246 -0.000180754 24 1 -0.000130975 0.000086900 0.000000813 25 7 -0.000103260 0.000067523 0.000021488 26 1 -0.000130693 0.000000107 -0.000087812 27 6 0.000005674 0.000037124 0.000085991 28 1 0.000105935 0.000130283 0.000167750 29 1 -0.000046344 0.000001885 0.000058662 30 1 0.000039294 -0.000119488 0.000160851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558265 RMS 0.000124803 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 = 0.09980 NET REACTION COORDINATE UP TO THIS POINT = 4.39599 # 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 6 0 -1.267636 -1.482292 -0.039069 2 8 0 -2.108052 0.789869 -1.697470 3 1 0 -1.226661 1.136700 -1.433957 4 1 0 -1.894081 0.002527 -2.200329 5 6 0 -2.727836 -1.833215 -0.126657 6 1 0 -2.909626 -2.323124 -1.081139 7 1 0 -2.992753 -2.519388 0.683644 8 1 0 -3.348051 -0.939867 -0.051750 9 6 0 2.646671 -0.962739 0.030696 10 7 0 -0.865369 -0.713648 0.978846 11 1 0 0.120081 -0.458306 0.966395 12 6 0 -1.746988 0.009059 1.873936 13 1 0 -1.140730 0.467416 2.654527 14 1 0 -2.293359 0.794666 1.342721 15 1 0 -2.463191 -0.660964 2.353886 16 8 0 -0.462751 -1.932022 -0.870659 17 1 0 1.115336 -1.803670 -0.782835 18 6 0 4.143311 -1.043535 0.125095 19 1 0 4.544894 -0.087784 0.456135 20 1 0 4.397223 -1.804752 0.867886 21 1 0 4.579007 -1.341638 -0.827672 22 8 0 2.123756 -1.845614 -0.781296 23 8 0 1.991725 -0.157522 0.678506 24 1 0 0.867306 2.191604 -1.771670 25 7 0 0.351991 1.915273 -0.943912 26 1 0 0.962707 1.306177 -0.406942 27 6 0 -0.009493 3.094671 -0.156958 28 1 0 -0.712502 3.708038 -0.725205 29 1 0 -0.518165 2.772286 0.754276 30 1 0 0.843235 3.721795 0.130971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.935866 0.000000 3 H 2.967576 0.983148 0.000000 4 H 2.695953 0.958414 1.522867 0.000000 5 C 1.504328 3.119640 3.575326 2.892267 0.000000 6 H 2.118736 3.273089 3.863578 2.773548 1.088161 7 H 2.138671 4.171760 4.579333 3.985528 1.094350 8 H 2.150004 2.690349 3.274588 2.760168 1.090114 9 C 3.949253 5.354025 4.642796 5.150499 5.446817 10 N 1.337454 3.311721 3.062016 3.417354 2.438104 11 H 1.996312 3.690352 3.181109 3.781185 3.346008 12 C 2.472548 3.673550 3.533337 4.076924 2.891091 13 H 3.327600 4.469851 4.143794 4.934904 3.942942 14 H 2.854118 3.045837 2.994123 3.652411 3.041973 15 H 2.798243 4.317931 4.371311 4.637346 2.756320 16 O 1.241627 3.286232 3.212151 2.749401 2.386192 17 H 2.516948 4.237125 3.815060 3.785264 3.898899 18 C 5.431188 6.764810 6.001723 6.553774 6.920957 19 H 5.997948 7.047694 6.195375 6.966015 7.501919 20 H 5.746057 7.458667 6.751200 7.229157 7.194192 21 H 5.901263 7.072244 6.341571 6.752173 7.356835 22 O 3.490622 5.068860 4.532710 4.644598 4.895575 23 O 3.590732 4.832285 4.061468 4.838677 5.072523 24 H 4.588833 3.289851 2.368875 3.549798 5.641833 25 N 3.871095 2.808238 1.827147 3.206559 4.919797 26 H 3.589612 3.370697 2.424215 3.616210 4.853292 27 C 4.748200 3.476958 2.635503 4.157931 5.627998 28 H 5.264834 3.377658 2.716334 4.159679 5.926661 29 H 4.392327 3.531116 2.822318 4.277196 5.183563 30 H 5.618470 4.544170 3.662811 5.173085 6.608861 6 7 8 9 10 6 H 0.000000 7 H 1.777607 0.000000 8 H 1.779117 1.778181 0.000000 9 C 5.827458 5.886646 5.995333 0.000000 10 N 3.318575 2.805994 2.697594 3.646295 0.000000 11 H 4.104762 3.744028 3.646432 2.741102 1.018070 12 C 3.939958 3.059701 2.678083 4.862733 1.449394 13 H 4.987114 4.029314 3.765189 4.824339 2.068488 14 H 3.996936 3.450578 2.462830 5.404977 2.108689 15 H 3.842066 2.554190 2.578342 5.621296 2.108683 16 O 2.486858 3.026841 3.159105 3.379416 2.251045 17 H 4.069293 4.420318 4.604614 1.927170 2.866158 18 C 7.268857 7.308456 7.494167 1.501789 5.091621 19 H 7.932833 7.923420 7.955035 2.133025 5.471370 20 H 7.580070 7.426735 7.847486 2.115255 5.375658 21 H 7.556930 7.810424 7.975069 2.148088 5.770538 22 O 5.064865 5.364577 5.594041 1.308525 3.648879 23 O 5.639985 5.515746 5.445966 1.223515 2.926169 24 H 5.926620 6.566739 5.525710 4.045311 4.359816 25 N 5.349859 5.788132 4.757951 3.807672 3.477096 26 H 5.349891 5.609812 4.873758 2.859238 3.056463 27 C 6.214289 6.412808 5.237799 4.853143 4.065202 28 H 6.428760 6.779767 5.385414 5.802722 4.741146 29 H 5.920392 5.842123 4.736879 4.948754 3.510373 30 H 7.217633 7.346606 6.271472 5.020687 4.828185 11 12 13 14 15 11 H 0.000000 12 C 2.127912 0.000000 13 H 2.301390 1.089478 0.000000 14 H 2.745224 1.094481 1.776648 0.000000 15 H 2.939302 1.091893 1.764236 1.780494 0.000000 16 O 2.426169 3.598591 4.317857 3.960429 4.001879 17 H 2.420814 4.305498 4.697140 4.784197 4.893940 18 C 4.151706 6.233942 6.049967 6.803846 6.982818 19 H 4.469522 6.450374 6.121070 6.951723 7.283080 20 H 4.485149 6.484858 6.246900 7.193492 7.112083 21 H 4.886816 7.010085 6.936410 7.516902 7.757460 22 O 2.998959 5.047051 5.273695 5.567174 5.680919 23 O 1.917394 3.928711 3.755992 4.439570 4.786086 24 H 3.882959 4.988835 5.157155 4.651953 6.020761 25 N 3.055640 3.997454 4.156112 3.671829 5.043582 26 H 2.389450 3.771918 3.807960 3.731612 4.819605 27 C 3.728587 4.082208 4.010812 3.571429 5.140989 28 H 4.573088 4.637687 4.701872 3.906810 5.624402 29 H 3.299861 3.224759 3.051388 2.721868 4.257827 30 H 4.323671 4.850937 4.571152 4.458098 5.923038 16 17 18 19 20 16 O 0.000000 17 H 1.585732 0.000000 18 C 4.795492 3.251273 0.000000 19 H 5.498918 4.030035 1.088263 0.000000 20 H 5.163147 3.673645 1.093463 1.771814 0.000000 21 H 5.076388 3.494639 1.089248 1.794847 1.767042 22 O 2.589492 1.009293 2.354459 3.237764 2.808937 23 O 3.401942 2.369257 2.391780 2.563784 2.921585 24 H 4.425512 4.123290 4.979563 4.866558 5.949658 25 N 3.933300 3.799891 4.926604 4.853123 5.786631 26 H 3.568317 3.136197 3.990044 3.939555 4.806138 27 C 5.097298 5.064652 5.869420 5.589843 6.668868 28 H 5.647460 5.807171 6.846851 6.591209 7.683624 29 H 4.977348 5.096117 6.056874 5.822668 6.717382 30 H 5.888506 5.607124 5.796457 5.321739 6.611853 21 22 23 24 25 21 H 0.000000 22 O 2.506870 0.000000 23 O 3.219431 2.235645 0.000000 24 H 5.210725 4.342653 3.575762 0.000000 25 N 5.337475 4.160512 3.101200 1.013455 0.000000 26 H 4.501729 3.379639 2.092722 1.629591 1.016026 27 C 6.417556 5.417284 3.908917 2.047340 1.463198 28 H 7.315039 6.236229 4.921971 2.427025 2.096422 29 H 6.738553 5.537393 3.858634 2.938899 2.091767 30 H 6.365010 5.785154 4.082636 2.441742 2.158753 26 27 28 29 30 26 H 0.000000 27 C 2.050946 0.000000 28 H 2.945599 1.092403 0.000000 29 H 2.385558 1.092258 1.761324 0.000000 30 H 2.477667 1.096965 1.775821 1.772987 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8402197 0.5347553 0.4191387 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 799.1403699329 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 799.1209130291 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.87D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000499 -0.001316 0.000049 Rot= 1.000000 0.000195 -0.000060 -0.000062 Ang= 0.02 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 16063788. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2297. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2282 1772. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 2297. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1650 1022. Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -649.940336987 A.U. after 14 cycles NFock= 14 Conv=0.45D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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= 2.2705, EpsInf= 2.2374) 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845792836. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 1.11D-01 5.95D-02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 1.71D-02 5.24D-02. 87 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 4.09D-04 3.51D-03. 87 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.30D-06 3.48D-04. 87 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.15D-08 2.03D-05. 87 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.66D-10 1.34D-06. 80 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 7.08D-13 6.57D-08. 13 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.03D-15 6.51D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 615 with 93 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. D2PCM: C-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 6 0.000047153 -0.000050980 0.000043016 2 8 -0.000063909 -0.000028438 -0.000026102 3 1 -0.000104855 0.000050334 -0.000014137 4 1 -0.000011500 0.000013655 -0.000010634 5 6 -0.000214295 -0.000086104 0.000036109 6 1 0.000121999 -0.000228236 0.000398517 7 1 -0.000065691 0.000524727 -0.000016220 8 1 0.000258228 -0.000155749 -0.000465693 9 6 -0.000011199 -0.000036261 -0.000013546 10 7 0.000006151 0.000010113 -0.000013937 11 1 0.000005856 0.000026468 -0.000004999 12 6 -0.000018842 0.000040924 -0.000058241 13 1 -0.000063414 0.000064612 -0.000056481 14 1 -0.000020693 0.000003184 -0.000102905 15 1 -0.000034761 0.000039404 -0.000064729 16 8 0.000032942 -0.000067915 0.000059464 17 1 0.000050279 -0.000141761 0.000092575 18 6 0.000056283 -0.000026308 -0.000030900 19 1 0.000026066 -0.000041005 0.000036315 20 1 0.000074797 -0.000057865 -0.000142064 21 1 0.000021002 0.000099114 -0.000051638 22 8 0.000065789 -0.000096507 0.000176029 23 8 0.000068480 -0.000022984 -0.000173773 24 1 -0.000123858 0.000084888 0.000002182 25 7 -0.000090559 0.000064659 0.000025254 26 1 -0.000119448 0.000003110 -0.000088731 27 6 0.000008760 0.000030181 0.000082179 28 1 0.000102438 0.000111973 0.000170745 29 1 -0.000037281 -0.000007045 0.000059417 30 1 0.000034083 -0.000120189 0.000152929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524727 RMS 0.000118542 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 = 0.09975 NET REACTION COORDINATE UP TO THIS POINT = 4.49574 # 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 6 0 -1.265849 -1.484857 -0.037742 2 8 0 -2.111926 0.789452 -1.699007 3 1 0 -1.232115 1.139651 -1.434583 4 1 0 -1.894618 0.002648 -2.201291 5 6 0 -2.726407 -1.833875 -0.126550 6 1 0 -2.903925 -2.342535 -1.071763 7 1 0 -3.000119 -2.500941 0.696238 8 1 0 -3.342239 -0.935913 -0.075053 9 6 0 2.648798 -0.964759 0.029966 10 7 0 -0.864756 -0.713199 0.978461 11 1 0 0.120451 -0.457042 0.966003 12 6 0 -1.748281 0.011123 1.870390 13 1 0 -1.143897 0.471365 2.651305 14 1 0 -2.294285 0.795188 1.336534 15 1 0 -2.465090 -0.658365 2.350224 16 8 0 -0.460272 -1.936611 -0.867464 17 1 0 1.117877 -1.811494 -0.777564 18 6 0 4.145636 -1.043864 0.123280 19 1 0 4.546359 -0.089327 0.458639 20 1 0 4.401537 -1.809166 0.861111 21 1 0 4.580603 -1.336345 -0.831622 22 8 0 2.126176 -1.854339 -0.774871 23 8 0 1.993428 -0.155280 0.671899 24 1 0 0.860449 2.196468 -1.771833 25 7 0 0.346405 1.918097 -0.943957 26 1 0 0.957090 1.305272 -0.411175 27 6 0 -0.009213 3.095405 -0.151227 28 1 0 -0.708405 3.715526 -0.716754 29 1 0 -0.520190 2.771370 0.758128 30 1 0 0.846777 3.716346 0.140277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.940770 0.000000 3 H 2.973272 0.983172 0.000000 4 H 2.699809 0.958422 1.523000 0.000000 5 C 1.504303 3.119623 3.575711 2.892964 0.000000 6 H 2.118515 3.290903 3.879717 2.791849 1.087969 7 H 2.139824 4.165666 4.573855 3.985696 1.094019 8 H 2.148052 2.669790 3.257132 2.738137 1.090062 9 C 3.949626 5.360140 4.651336 5.153350 5.447264 10 N 1.337536 3.313944 3.064439 3.418169 2.437767 11 H 1.996431 3.693174 3.184600 3.782006 3.345735 12 C 2.472179 3.671325 3.530276 4.074319 2.889380 13 H 3.327559 4.468050 4.141119 4.932643 3.941439 14 H 2.853931 3.041019 2.987633 3.647473 3.039624 15 H 2.797079 4.314761 4.367820 4.634508 2.754001 16 O 1.241561 3.294062 3.221917 2.756296 2.386393 17 H 2.517177 4.248012 3.829281 3.793842 3.899082 18 C 5.431811 6.770440 6.009565 6.556179 6.921813 19 H 5.997972 7.054109 6.203663 6.969209 7.501934 20 H 5.747380 7.465402 6.760456 7.232050 7.196087 21 H 5.901974 7.075402 6.346794 6.752583 7.357788 22 O 3.490803 5.079878 4.547231 4.652941 4.895743 23 O 3.590857 4.834010 4.064264 4.837052 5.072676 24 H 4.591336 3.289378 2.368421 3.547911 5.640580 25 N 3.873072 2.808440 1.827133 3.204999 4.918091 26 H 3.586882 3.368002 2.422274 3.610205 4.848030 27 C 4.750875 3.483453 2.639596 4.162050 5.628636 28 H 5.274067 3.390664 2.724827 4.170901 5.934350 29 H 4.393733 3.535412 2.824416 4.279374 5.182502 30 H 5.616707 4.550121 3.666242 5.175881 6.606345 6 7 8 9 10 6 H 0.000000 7 H 1.777688 0.000000 8 H 1.778802 1.777990 0.000000 9 C 5.826218 5.891862 5.992026 0.000000 10 N 3.319091 2.799187 2.701372 3.648012 0.000000 11 H 4.105414 3.740088 3.647374 2.743443 1.018040 12 C 3.941001 3.042400 2.687439 4.865574 1.449412 13 H 4.987682 4.012786 3.774409 4.828913 2.068699 14 H 4.002107 3.431129 2.467285 5.407273 2.108791 15 H 3.839141 2.533183 2.593914 5.623995 2.108508 16 O 2.485549 3.035532 3.151990 3.378786 2.251173 17 H 4.067365 4.427790 4.599217 1.926858 2.867178 18 C 7.267117 7.315270 7.491278 1.501828 5.093594 19 H 7.932579 7.926012 7.951824 2.133279 5.471709 20 H 7.575636 7.435741 7.848888 2.115637 5.380405 21 H 7.555677 7.820357 7.968950 2.147622 5.772057 22 O 5.062450 5.372258 5.588990 1.308529 3.649938 23 O 5.639904 5.517086 5.443957 1.223456 2.928220 24 H 5.938279 6.562089 5.509397 4.054384 4.359657 25 N 5.360407 5.780775 4.744097 3.815809 3.476539 26 H 5.352598 5.601171 4.860052 2.865227 3.053593 27 C 6.228799 6.401782 5.231289 4.856211 4.063694 28 H 6.453405 6.774434 5.383748 5.808052 4.744660 29 H 5.931503 5.826761 4.733086 4.952915 3.508489 30 H 7.228198 7.332283 6.264003 5.017190 4.822112 11 12 13 14 15 11 H 0.000000 12 C 2.128205 0.000000 13 H 2.302338 1.089463 0.000000 14 H 2.745237 1.094477 1.776760 0.000000 15 H 2.939663 1.091911 1.764225 1.780325 0.000000 16 O 2.426512 3.598399 4.318266 3.960295 4.000840 17 H 2.422689 4.306792 4.699384 4.786131 4.893916 18 C 4.154113 6.237279 6.055244 6.806371 6.986385 19 H 4.470044 6.451793 6.123820 6.953235 7.284388 20 H 4.490761 6.492485 6.257592 7.200189 7.119857 21 H 4.888515 7.012226 6.940352 7.517208 7.760514 22 O 3.001002 5.048641 5.276453 5.569425 5.681223 23 O 1.919792 3.932488 3.762119 4.441803 4.790433 24 H 3.883871 4.984675 5.153399 4.645199 6.016695 25 N 3.056188 3.993095 4.152101 3.665353 5.039274 26 H 2.387955 3.768208 3.806353 3.726407 4.815859 27 C 3.726244 4.077265 4.003408 3.567350 5.136085 28 H 4.574822 4.636513 4.696599 3.906325 5.623452 29 H 3.297920 3.219363 3.043542 2.717952 4.252115 30 H 4.315848 4.843170 4.560477 4.453142 5.915270 16 17 18 19 20 16 O 0.000000 17 H 1.585652 0.000000 18 C 4.795097 3.250861 0.000000 19 H 5.498851 4.030948 1.088203 0.000000 20 H 5.161531 3.669834 1.093420 1.772232 0.000000 21 H 5.076615 3.495591 1.089302 1.794714 1.766627 22 O 2.589412 1.009212 2.354095 3.239460 2.802811 23 O 3.400503 2.368666 2.392188 2.562672 2.927478 24 H 4.432215 4.137463 4.988352 4.877068 5.959598 25 N 3.938953 3.812178 4.934203 4.861753 5.796107 26 H 3.567480 3.142343 3.996362 3.947700 4.814837 27 C 5.102708 5.073489 5.871258 5.591752 6.673407 28 H 5.659587 5.821250 6.849756 6.593254 7.689173 29 H 4.981086 5.103357 6.060443 5.826079 6.724233 30 H 5.888959 5.610075 5.791576 5.317086 6.609630 21 22 23 24 25 21 H 0.000000 22 O 2.509134 0.000000 23 O 3.216980 2.235524 0.000000 24 H 5.215775 4.359476 3.575778 0.000000 25 N 5.341577 4.174619 3.102026 1.013464 0.000000 26 H 4.503861 3.388536 2.092906 1.629405 1.016045 27 C 6.416366 5.426673 3.905773 2.047135 1.463195 28 H 7.314929 6.249929 4.920507 2.425290 2.096424 29 H 6.739341 5.545315 3.858884 2.938941 2.091926 30 H 6.357337 5.788513 4.072704 2.442617 2.158619 26 27 28 29 30 26 H 0.000000 27 C 2.050827 0.000000 28 H 2.945603 1.092355 0.000000 29 H 2.387272 1.092256 1.761287 0.000000 30 H 2.475792 1.096933 1.775695 1.772941 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8397763 0.5344881 0.4185101 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 798.9491141410 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 798.9296611100 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.86D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000383 -0.001377 0.000104 Rot= 1.000000 0.000178 -0.000062 -0.000068 Ang= 0.02 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15966747. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 2289. Iteration 1 A*A^-1 deviation from orthogonality is 5.64D-15 for 2293 1640. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 2289. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2290 2058. Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -649.940428840 A.U. after 14 cycles NFock= 14 Conv=0.40D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000032185 -0.000039864 0.000029222 2 8 -0.000047748 0.000029466 -0.000054577 3 1 -0.000097072 0.000049738 -0.000014905 4 1 -0.000010932 0.000010508 -0.000009245 5 6 -0.000100385 -0.000025690 0.000006506 6 1 0.000102906 -0.000273358 0.000281883 7 1 -0.000090653 0.000412836 0.000083342 8 1 0.000170836 -0.000131552 -0.000369436 9 6 0.000012297 -0.000031164 -0.000012167 10 7 0.000008373 0.000005613 -0.000009786 11 1 0.000007409 0.000018076 -0.000007998 12 6 -0.000017934 0.000039139 -0.000064389 13 1 -0.000050939 0.000068959 -0.000061099 14 1 -0.000010964 0.000008275 -0.000109107 15 1 -0.000030695 0.000050687 -0.000062676 16 8 0.000034205 -0.000080256 0.000057101 17 1 0.000044406 -0.000132437 0.000086712 18 6 0.000042553 -0.000010830 -0.000028576 19 1 0.000020734 -0.000030268 0.000043808 20 1 0.000067887 -0.000064827 -0.000124096 21 1 0.000022209 0.000097843 -0.000057776 22 8 0.000048621 -0.000117033 0.000130946 23 8 0.000041360 0.000009476 -0.000134022 24 1 -0.000117168 0.000082966 -0.000000617 25 7 -0.000088257 0.000053990 0.000010783 26 1 -0.000100033 -0.000007659 -0.000078973 27 6 0.000008127 0.000015423 0.000091630 28 1 0.000079908 0.000112933 0.000157939 29 1 -0.000029692 -0.000017181 0.000065175 30 1 0.000048456 -0.000103808 0.000154395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412836 RMS 0.000099000 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 = 0.09978 NET REACTION COORDINATE UP TO THIS POINT = 4.59552 # 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 6 0 -1.264211 -1.487655 -0.036440 2 8 0 -2.115586 0.790847 -1.702258 3 1 0 -1.237305 1.143439 -1.435861 4 1 0 -1.895262 0.003259 -2.202042 5 6 0 -2.724989 -1.835402 -0.126054 6 1 0 -2.898456 -2.362714 -1.061977 7 1 0 -3.006671 -2.483732 0.709129 8 1 0 -3.337486 -0.933852 -0.096738 9 6 0 2.650766 -0.966728 0.029238 10 7 0 -0.864210 -0.712682 0.977768 11 1 0 0.120815 -0.455910 0.965256 12 6 0 -1.749476 0.013723 1.866303 13 1 0 -1.146818 0.476023 2.647327 14 1 0 -2.294923 0.796143 1.329481 15 1 0 -2.466994 -0.654889 2.346331 16 8 0 -0.457994 -1.941665 -0.864220 17 1 0 1.120395 -1.819509 -0.772307 18 6 0 4.147794 -1.043986 0.121530 19 1 0 4.547518 -0.090774 0.461695 20 1 0 4.405709 -1.813721 0.854045 21 1 0 4.582131 -1.330341 -0.835625 22 8 0 2.128553 -1.863083 -0.768474 23 8 0 1.994859 -0.153061 0.665276 24 1 0 0.853443 2.201663 -1.771994 25 7 0 0.340930 1.920976 -0.943935 26 1 0 0.951704 1.304266 -0.415663 27 6 0 -0.008727 3.095912 -0.144976 28 1 0 -0.704252 3.722935 -0.707453 29 1 0 -0.521820 2.769909 0.762493 30 1 0 0.850563 3.710611 0.150146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.948111 0.000000 3 H 2.980228 0.983192 0.000000 4 H 2.703864 0.958448 1.523138 0.000000 5 C 1.504271 3.122975 3.578029 2.894624 0.000000 6 H 2.118541 3.311766 3.897733 2.811401 1.088164 7 H 2.141077 4.163134 4.570340 3.986887 1.094169 8 H 2.146812 2.654302 3.243324 2.718546 1.090323 9 C 3.950028 5.367053 4.660087 5.156147 5.447701 10 N 1.337611 3.317993 3.067571 3.418601 2.437503 11 H 1.996544 3.697502 3.188694 3.782483 3.345527 12 C 2.471852 3.670502 3.527445 4.070970 2.887971 13 H 3.327524 4.467271 4.138364 4.929508 3.940171 14 H 2.853742 3.037043 2.980988 3.641435 3.037856 15 H 2.796031 4.313318 4.364757 4.631170 2.751884 16 O 1.241503 3.304019 3.232950 2.763736 2.386514 17 H 2.517532 4.260321 3.844231 3.802737 3.899342 18 C 5.432457 6.776632 6.017440 6.558523 6.922628 19 H 5.997967 7.060942 6.211938 6.972356 7.501902 20 H 5.748676 7.473001 6.769939 7.234868 7.197772 21 H 5.902809 7.078835 6.351827 6.752941 7.358844 22 O 3.491083 5.091955 4.562190 4.661484 4.895951 23 O 3.590972 4.836521 4.067256 4.835182 5.072814 24 H 4.594309 3.287917 2.367287 3.545884 5.640229 25 N 3.875409 2.808330 1.826850 3.203283 4.917232 26 H 3.584538 3.365589 2.420419 3.604023 4.843497 27 C 4.753641 3.489599 2.643471 4.165937 5.629946 28 H 5.283376 3.402740 2.732860 4.181900 5.942770 29 H 4.395031 3.540025 2.826674 4.281257 5.181927 30 H 5.615074 4.555706 3.669466 5.178494 6.604477 6 7 8 9 10 6 H 0.000000 7 H 1.778531 0.000000 8 H 1.779348 1.777916 0.000000 9 C 5.825238 5.896622 5.989667 0.000000 10 N 3.319839 2.792656 2.705656 3.649562 0.000000 11 H 4.106285 3.736152 3.649123 2.745491 1.018018 12 C 3.942389 3.026032 2.696887 4.868083 1.449433 13 H 4.988547 3.996976 3.783737 4.832966 2.068891 14 H 4.007706 3.413063 2.472634 5.409083 2.108837 15 H 3.836587 2.513235 2.608479 5.626512 2.108370 16 O 2.484401 3.043849 3.145821 3.378336 2.251295 17 H 4.065728 4.434920 4.594941 1.926589 2.868185 18 C 7.265630 7.321510 7.489271 1.501858 5.095399 19 H 7.932580 7.928004 7.949586 2.133538 5.471736 20 H 7.571220 7.444011 7.850810 2.116017 5.385131 21 H 7.554881 7.829847 7.963887 2.147178 5.773433 22 O 5.060296 5.379502 5.585004 1.308626 3.650946 23 O 5.640081 5.518085 5.442812 1.223443 2.930034 24 H 5.951001 6.558153 5.495618 4.063682 4.359464 25 N 5.371923 5.774124 4.732709 3.823773 3.475840 26 H 5.356137 5.593105 4.848509 2.870916 3.050782 27 C 6.244039 6.391368 5.227041 4.858837 4.061747 28 H 6.478838 6.769826 5.384474 5.813072 4.747658 29 H 5.943141 5.811891 4.731184 4.956352 3.505997 30 H 7.239452 7.318511 6.258733 5.013268 4.815695 11 12 13 14 15 11 H 0.000000 12 C 2.128481 0.000000 13 H 2.303205 1.089457 0.000000 14 H 2.745193 1.094473 1.776891 0.000000 15 H 2.940020 1.091925 1.764206 1.780193 0.000000 16 O 2.426822 3.598225 4.318640 3.960078 3.999939 17 H 2.424394 4.308034 4.701448 4.787853 4.894037 18 C 4.156232 6.240255 6.059949 6.808364 6.989747 19 H 4.470190 6.452595 6.125659 6.954040 7.285153 20 H 4.496258 6.500041 6.268121 7.206656 7.127683 21 H 4.889903 7.013999 6.943685 7.516880 7.763456 22 O 3.002826 5.050105 5.278935 5.571358 5.681619 23 O 1.921913 3.935776 3.767546 4.443465 4.794362 24 H 3.884839 4.979907 5.148716 4.637547 6.012137 25 N 3.056640 3.988089 4.147101 3.658058 5.034419 26 H 2.386532 3.764206 3.804167 3.720793 4.811902 27 C 3.723552 4.071282 3.994499 3.562254 5.130126 28 H 4.576181 4.634109 4.689653 3.904541 5.621227 29 H 3.295452 3.212802 3.033996 2.713139 4.245172 30 H 4.307764 4.834499 4.548406 4.447362 5.906521 16 17 18 19 20 16 O 0.000000 17 H 1.585774 0.000000 18 C 4.794873 3.250465 0.000000 19 H 5.499000 4.031930 1.088166 0.000000 20 H 5.159885 3.665835 1.093431 1.772737 0.000000 21 H 5.077145 3.496701 1.089400 1.794649 1.766286 22 O 2.589511 1.009106 2.353797 3.241263 2.796506 23 O 3.399257 2.368202 2.392600 2.561522 2.933534 24 H 4.439717 4.152163 4.997241 4.887824 5.969756 25 N 3.945203 3.824689 4.941500 4.870145 5.805439 26 H 3.567144 3.148590 4.002231 3.955473 4.823292 27 C 5.108457 5.082305 5.872516 5.593066 6.677559 28 H 5.672117 5.835428 6.852233 6.594875 7.694449 29 H 4.984897 5.110307 6.063161 5.828565 6.730423 30 H 5.889777 5.613017 5.786082 5.311786 6.607026 21 22 23 24 25 21 H 0.000000 22 O 2.511647 0.000000 23 O 3.214447 2.235551 0.000000 24 H 5.220628 4.376656 3.576009 0.000000 25 N 5.345146 4.188732 3.102688 1.013477 0.000000 26 H 4.505277 3.397285 2.092941 1.629298 1.016094 27 C 6.414413 5.435839 3.902139 2.047000 1.463240 28 H 7.314225 6.263553 4.918631 2.423620 2.096518 29 H 6.739166 5.552743 3.858352 2.939027 2.092110 30 H 6.348823 5.791648 4.062355 2.443677 2.158595 26 27 28 29 30 26 H 0.000000 27 C 2.050780 0.000000 28 H 2.945725 1.092380 0.000000 29 H 2.389025 1.092265 1.761330 0.000000 30 H 2.474039 1.096964 1.775691 1.772942 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8391025 0.5342239 0.4178551 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 798.7124357729 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 798.6929870660 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.85D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000335 -0.001239 -0.000111 Rot= 1.000000 0.000164 -0.000034 -0.000053 Ang= 0.02 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15925248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2301 1609. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1791 323. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.940512912 A.U. after 14 cycles NFock= 14 Conv=0.41D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000031881 -0.000040980 0.000034664 2 8 -0.000048621 0.000012552 -0.000052698 3 1 -0.000086377 0.000057679 -0.000024305 4 1 -0.000010785 0.000025366 -0.000005898 5 6 -0.000221800 -0.000106035 0.000038473 6 1 0.000097113 -0.000181178 0.000397541 7 1 -0.000030738 0.000447687 -0.000065817 8 1 0.000236473 -0.000229486 -0.000350014 9 6 -0.000016489 -0.000028133 -0.000012288 10 7 0.000002718 0.000006685 -0.000017051 11 1 0.000004448 0.000018021 -0.000015610 12 6 -0.000014287 0.000044734 -0.000071144 13 1 -0.000043616 0.000073663 -0.000070134 14 1 -0.000006790 0.000009975 -0.000108763 15 1 -0.000026325 0.000061287 -0.000059500 16 8 0.000022630 -0.000074978 0.000055662 17 1 0.000040985 -0.000121540 0.000076840 18 6 0.000044286 -0.000017845 -0.000024108 19 1 0.000010944 -0.000034715 0.000044242 20 1 0.000056686 -0.000046466 -0.000130452 21 1 0.000012712 0.000105156 -0.000039261 22 8 0.000053734 -0.000072916 0.000146165 23 8 0.000049564 -0.000023859 -0.000147114 24 1 -0.000107261 0.000081972 0.000005154 25 7 -0.000070404 0.000057444 0.000025650 26 1 -0.000097026 0.000004327 -0.000084122 27 6 0.000013676 0.000017299 0.000080825 28 1 0.000088836 0.000086148 0.000169937 29 1 -0.000018604 -0.000020712 0.000062810 30 1 0.000032435 -0.000111155 0.000140315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447687 RMS 0.000106553 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 = 0.09989 NET REACTION COORDINATE UP TO THIS POINT = 4.69541 # 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 6 0 -1.262656 -1.490869 -0.035043 2 8 0 -2.119321 0.792165 -1.705300 3 1 0 -1.242598 1.147481 -1.437317 4 1 0 -1.895857 0.004151 -2.203041 5 6 0 -2.723610 -1.837611 -0.125186 6 1 0 -2.893468 -2.382525 -1.051580 7 1 0 -3.012706 -2.467624 0.721207 8 1 0 -3.332512 -0.933104 -0.117355 9 6 0 2.652524 -0.968646 0.028522 10 7 0 -0.863744 -0.712123 0.976797 11 1 0 0.121080 -0.454679 0.964004 12 6 0 -1.750608 0.016871 1.861643 13 1 0 -1.149521 0.481590 2.642436 14 1 0 -2.295494 0.797396 1.321519 15 1 0 -2.468816 -0.650523 2.342354 16 8 0 -0.455817 -1.947288 -0.860804 17 1 0 1.122812 -1.827545 -0.767089 18 6 0 4.149736 -1.043926 0.119856 19 1 0 4.548315 -0.092155 0.465227 20 1 0 4.409742 -1.818317 0.846685 21 1 0 4.583511 -1.323644 -0.839612 22 8 0 2.130841 -1.871629 -0.762123 23 8 0 1.995991 -0.150954 0.658658 24 1 0 0.846553 2.207338 -1.772085 25 7 0 0.335594 1.924006 -0.943953 26 1 0 0.946464 1.303259 -0.420471 27 6 0 -0.008010 3.096201 -0.138311 28 1 0 -0.700042 3.730172 -0.697284 29 1 0 -0.522929 2.767938 0.767307 30 1 0 0.854545 3.704596 0.160337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.955652 0.000000 3 H 2.987920 0.983213 0.000000 4 H 2.708551 0.958461 1.523248 0.000000 5 C 1.504242 3.126923 3.581321 2.897369 0.000000 6 H 2.118478 3.332463 3.916007 2.831487 1.088112 7 H 2.142111 4.160805 4.567439 3.988516 1.094018 8 H 2.145270 2.640067 3.230925 2.700465 1.090393 9 C 3.950366 5.373741 4.668903 5.158874 5.448077 10 N 1.337683 3.321596 3.070766 3.419017 2.437251 11 H 1.996624 3.701243 3.192628 3.782689 3.345309 12 C 2.471597 3.668802 3.524129 4.067298 2.886750 13 H 3.327505 4.465398 4.134786 4.925812 3.939059 14 H 2.853624 3.031946 2.973604 3.634759 3.036363 15 H 2.795178 4.311264 4.361460 4.627904 2.750064 16 O 1.241446 3.314366 3.244841 2.771901 2.386640 17 H 2.517876 4.272534 3.859424 3.811750 3.899628 18 C 5.433023 6.782588 6.025307 6.560756 6.923357 19 H 5.997837 7.067572 6.220212 6.975405 7.501739 20 H 5.749848 7.480367 6.779496 7.237596 7.199278 21 H 5.903640 7.081950 6.356671 6.753088 7.359931 22 O 3.491338 5.103847 4.577227 4.670021 4.896176 23 O 3.591012 4.838756 4.070319 4.833204 5.072854 24 H 4.598132 3.286881 2.366415 3.544090 5.640918 25 N 3.878388 2.808437 1.826770 3.201643 4.917201 26 H 3.582725 3.363189 2.418726 3.597781 4.839597 27 C 4.756681 3.495951 2.647477 4.169874 5.631799 28 H 5.292860 3.415016 2.740858 4.192911 5.951666 29 H 4.396407 3.544845 2.829164 4.283271 5.181759 30 H 5.613695 4.561440 3.672784 5.181077 6.603088 6 7 8 9 10 6 H 0.000000 7 H 1.778830 0.000000 8 H 1.779426 1.777699 0.000000 9 C 5.824406 5.900981 5.986919 0.000000 10 N 3.320292 2.786601 2.709395 3.650913 0.000000 11 H 4.106905 3.732493 3.650414 2.747271 1.017997 12 C 3.943361 3.011013 2.705791 4.870231 1.449452 13 H 4.989014 3.982517 3.792527 4.836454 2.069052 14 H 4.012614 3.396340 2.477983 5.410511 2.108883 15 H 3.833921 2.495154 2.622212 5.628778 2.108268 16 O 2.483540 3.051424 3.139532 3.377932 2.251403 17 H 4.064412 4.441535 4.590435 1.926323 2.869096 18 C 7.264354 7.327286 7.486828 1.501883 5.097002 19 H 7.932631 7.929528 7.946951 2.133769 5.471421 20 H 7.566942 7.451850 7.852099 2.116399 5.389828 21 H 7.554560 7.838836 7.958492 2.146717 5.774590 22 O 5.058506 5.386237 5.580751 1.308683 3.651826 23 O 5.640180 5.518869 5.441222 1.223408 2.931587 24 H 5.964372 6.554820 5.483165 4.073155 4.359441 25 N 5.383738 5.768040 4.722430 3.831620 3.475179 26 H 5.359887 5.585518 4.837648 2.876419 3.048110 27 C 6.259103 6.381467 5.223797 4.860993 4.059443 28 H 6.503976 6.765590 5.386312 5.817678 4.750087 29 H 5.954416 5.797605 4.730127 4.958969 3.502980 30 H 7.250475 7.305238 6.254344 5.008921 4.809005 11 12 13 14 15 11 H 0.000000 12 C 2.128692 0.000000 13 H 2.303945 1.089453 0.000000 14 H 2.745057 1.094465 1.777023 0.000000 15 H 2.940367 1.091933 1.764161 1.780060 0.000000 16 O 2.427059 3.598072 4.318955 3.959828 3.999249 17 H 2.425883 4.309135 4.703240 4.789302 4.894262 18 C 4.158109 6.242850 6.064054 6.809952 6.992817 19 H 4.469968 6.452775 6.126562 6.954297 7.285293 20 H 4.501765 6.507531 6.278511 7.213016 7.135497 21 H 4.890953 7.015328 6.946308 7.515983 7.766165 22 O 3.004397 5.051359 5.281046 5.572943 5.682052 23 O 1.923740 3.938571 3.772232 4.444726 4.797801 24 H 3.885722 4.974673 5.143007 4.629339 6.007299 25 N 3.056871 3.982558 4.141053 3.650237 5.029187 26 H 2.385032 3.759925 3.801276 3.714931 4.807764 27 C 3.720284 4.064325 3.983942 3.556429 5.123202 28 H 4.576800 4.630378 4.680710 3.901564 5.617690 29 H 3.292218 3.205174 3.022601 2.707798 4.237112 30 H 4.299235 4.824996 4.534850 4.441047 5.896862 16 17 18 19 20 16 O 0.000000 17 H 1.585935 0.000000 18 C 4.794672 3.250077 0.000000 19 H 5.499201 4.032896 1.088123 0.000000 20 H 5.158082 3.661729 1.093419 1.773231 0.000000 21 H 5.077815 3.497944 1.089487 1.794550 1.765926 22 O 2.589645 1.009004 2.353491 3.243007 2.790071 23 O 3.398079 2.367731 2.392975 2.560319 2.939668 24 H 4.448317 4.167328 5.006114 4.898599 5.979981 25 N 3.952236 3.837334 4.948534 4.878290 5.814641 26 H 3.567400 3.154866 4.007765 3.962950 4.831585 27 C 5.114618 5.090913 5.873172 5.593743 6.681260 28 H 5.685063 5.849435 6.854201 6.595973 7.699315 29 H 4.988849 5.116767 6.064924 5.830000 6.735820 30 H 5.890974 5.615752 5.779998 5.305865 6.604018 21 22 23 24 25 21 H 0.000000 22 O 2.514336 0.000000 23 O 3.211741 2.235515 0.000000 24 H 5.225151 4.394018 3.576487 0.000000 25 N 5.348170 4.202716 3.103343 1.013489 0.000000 26 H 4.506042 3.405788 2.093027 1.629172 1.016131 27 C 6.411624 5.444553 3.898101 2.046844 1.463271 28 H 7.312814 6.276805 4.916331 2.422019 2.096573 29 H 6.737876 5.559428 3.857032 2.939092 2.092293 30 H 6.339423 5.794320 4.051726 2.444606 2.158533 26 27 28 29 30 26 H 0.000000 27 C 2.050677 0.000000 28 H 2.945762 1.092373 0.000000 29 H 2.390652 1.092265 1.761332 0.000000 30 H 2.472287 1.096967 1.775644 1.772900 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8384048 0.5340248 0.4172030 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 798.4867580775 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 798.4673131534 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.84D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000236 -0.001344 -0.000068 Rot= 1.000000 0.000168 -0.000036 -0.000060 Ang= 0.02 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15966747. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 2295. Iteration 1 A*A^-1 deviation from orthogonality is 4.07D-15 for 2290 1628. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 2295. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2294 1778. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.940592050 A.U. after 14 cycles NFock= 14 Conv=0.38D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000030980 -0.000046382 0.000036536 2 8 -0.000052073 -0.000025380 -0.000023397 3 1 -0.000079947 0.000053737 -0.000020092 4 1 -0.000008879 0.000027902 -0.000010332 5 6 -0.000206186 -0.000110198 0.000045772 6 1 0.000084236 -0.000170635 0.000362426 7 1 -0.000026940 0.000389322 -0.000053796 8 1 0.000228955 -0.000166226 -0.000343316 9 6 -0.000021077 -0.000024736 -0.000011912 10 7 0.000000919 0.000005265 -0.000021559 11 1 0.000003006 0.000016538 -0.000020922 12 6 -0.000012808 0.000047956 -0.000075829 13 1 -0.000036944 0.000080069 -0.000078849 14 1 -0.000004042 0.000009918 -0.000110836 15 1 -0.000021786 0.000068638 -0.000055985 16 8 0.000018929 -0.000075604 0.000056113 17 1 0.000035296 -0.000111281 0.000069230 18 6 0.000042551 -0.000016943 -0.000020907 19 1 0.000003801 -0.000035497 0.000045354 20 1 0.000048358 -0.000037151 -0.000129444 21 1 0.000006403 0.000108662 -0.000029373 22 8 0.000050095 -0.000060553 0.000135473 23 8 0.000043135 -0.000025508 -0.000137721 24 1 -0.000097673 0.000081445 0.000008173 25 7 -0.000060816 0.000057748 0.000028756 26 1 -0.000090525 0.000008432 -0.000085154 27 6 0.000016309 0.000011890 0.000075447 28 1 0.000085149 0.000073432 0.000171549 29 1 -0.000009446 -0.000026975 0.000063364 30 1 0.000031022 -0.000107887 0.000131232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389322 RMS 0.000098709 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 = 0.09973 NET REACTION COORDINATE UP TO THIS POINT = 4.79514 # 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 6 0 -1.261115 -1.494509 -0.033551 2 8 0 -2.123082 0.791896 -1.706546 3 1 0 -1.247936 1.150785 -1.438052 4 1 0 -1.896281 0.004916 -2.204406 5 6 0 -2.722371 -1.839672 -0.124376 6 1 0 -2.888841 -2.401715 -1.041092 7 1 0 -3.019317 -2.451264 0.732666 8 1 0 -3.326582 -0.931769 -0.138433 9 6 0 2.654023 -0.970341 0.027783 10 7 0 -0.863225 -0.711854 0.975780 11 1 0 0.121383 -0.453699 0.962535 12 6 0 -1.751549 0.020247 1.856623 13 1 0 -1.151877 0.487787 2.636823 14 1 0 -2.295921 0.798612 1.312881 15 1 0 -2.470405 -0.645600 2.338522 16 8 0 -0.453651 -1.953590 -0.857153 17 1 0 1.125014 -1.835308 -0.762102 18 6 0 4.151403 -1.043629 0.118277 19 1 0 4.548776 -0.093366 0.469005 20 1 0 4.413447 -1.822695 0.839322 21 1 0 4.584692 -1.316542 -0.843454 22 8 0 2.132966 -1.879551 -0.756163 23 8 0 1.996816 -0.148916 0.652266 24 1 0 0.839893 2.213190 -1.772149 25 7 0 0.330445 1.927015 -0.944047 26 1 0 0.941453 1.302272 -0.425434 27 6 0 -0.007166 3.096257 -0.131548 28 1 0 -0.696063 3.736964 -0.686667 29 1 0 -0.523476 2.765541 0.772376 30 1 0 0.858546 3.698538 0.170313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.961342 0.000000 3 H 2.995059 0.983246 0.000000 4 H 2.713728 0.958457 1.523373 0.000000 5 C 1.504213 3.128507 3.583649 2.900251 0.000000 6 H 2.118408 3.350875 3.933243 2.851376 1.088105 7 H 2.143302 4.155849 4.563395 3.990041 1.093958 8 H 2.143322 2.622672 3.216646 2.681675 1.090668 9 C 3.950547 5.379043 4.676872 5.161303 5.448348 10 N 1.337765 3.323158 3.073111 3.419729 2.436954 11 H 1.996691 3.703123 3.195657 3.782963 3.345032 12 C 2.471390 3.664649 3.519464 4.063636 2.885508 13 H 3.327511 4.461006 4.129576 4.921869 3.937987 14 H 2.853437 3.024377 2.964782 3.627805 3.034487 15 H 2.794595 4.306925 4.357057 4.625039 2.748667 16 O 1.241400 3.323576 3.256605 2.780650 2.386845 17 H 2.518044 4.283025 3.873571 3.820326 3.899883 18 C 5.433388 6.787363 6.032452 6.562681 6.923969 19 H 5.997550 7.073217 6.227893 6.978219 7.501418 20 H 5.750676 7.486237 6.788172 7.239966 7.200618 21 H 5.904327 7.084114 6.360880 6.752884 7.360972 22 O 3.491448 5.114078 4.591122 4.677975 4.896431 23 O 3.590972 4.839698 4.072722 4.831194 5.072727 24 H 4.602607 3.286883 2.366295 3.542593 5.641859 25 N 3.881867 2.808861 1.826981 3.200199 4.917264 26 H 3.581461 3.360522 2.416975 3.591741 4.835913 27 C 4.759950 3.502542 2.651664 4.173952 5.633453 28 H 5.302278 3.427822 2.749084 4.203836 5.959947 29 H 4.397915 3.549517 2.831655 4.285659 5.181437 30 H 5.612688 4.567415 3.676295 5.183744 6.601635 6 7 8 9 10 6 H 0.000000 7 H 1.779241 0.000000 8 H 1.779649 1.778227 0.000000 9 C 5.823629 5.905656 5.983038 0.000000 10 N 3.320621 2.780897 2.712557 3.651923 0.000000 11 H 4.107400 3.729223 3.650910 2.748626 1.017974 12 C 3.944121 2.996478 2.714280 4.871856 1.449474 13 H 4.989321 3.968774 3.800859 4.839225 2.069184 14 H 4.016819 3.379592 2.482498 5.411341 2.108972 15 H 3.831556 2.478004 2.636331 5.630695 2.108194 16 O 2.482901 3.059059 3.132795 3.377503 2.251511 17 H 4.063211 4.448507 4.584981 1.926123 2.869752 18 C 7.263166 7.333358 7.483226 1.501902 5.098223 19 H 7.932655 7.931282 7.943120 2.133976 5.470749 20 H 7.562713 7.460057 7.852248 2.116761 5.394057 21 H 7.554492 7.848102 7.951941 2.146251 5.775384 22 O 5.056914 5.393467 5.575530 1.308714 3.652437 23 O 5.640231 5.519860 5.438440 1.223372 2.932813 24 H 5.977896 6.551697 5.469854 4.082364 4.359771 25 N 5.395472 5.762083 4.711211 3.839029 3.474797 26 H 5.363739 5.578344 4.825912 2.881505 3.045811 27 C 6.273676 6.371414 5.219537 4.862564 4.057181 28 H 6.528191 6.760635 5.386767 5.821704 4.752227 29 H 5.965245 5.783239 4.728327 4.960618 3.499868 30 H 7.261095 7.292060 6.249029 5.004247 4.802586 11 12 13 14 15 11 H 0.000000 12 C 2.128824 0.000000 13 H 2.304523 1.089455 0.000000 14 H 2.744883 1.094462 1.777152 0.000000 15 H 2.940669 1.091940 1.764105 1.779924 0.000000 16 O 2.427262 3.597937 4.319225 3.959497 3.998809 17 H 2.427033 4.309921 4.704646 4.790186 4.894519 18 C 4.159549 6.244880 6.067379 6.810941 6.995445 19 H 4.469365 6.452324 6.126550 6.953965 7.284844 20 H 4.506788 6.514484 6.288256 7.218803 7.142868 21 H 4.891546 7.016079 6.948104 7.514419 7.768496 22 O 3.005568 5.052260 5.282692 5.573916 5.682493 23 O 1.925203 3.940727 3.775992 4.445426 4.800647 24 H 3.886779 4.969160 5.136457 4.620798 6.002363 25 N 3.057215 3.976709 4.134160 3.642089 5.023780 26 H 2.383780 3.755481 3.797741 3.708909 4.803585 27 C 3.716952 4.056789 3.972198 3.550204 5.115690 28 H 4.577089 4.625621 4.670172 3.897648 5.613103 29 H 3.288694 3.196935 3.009852 2.702317 4.228383 30 H 4.290932 4.815191 4.520441 4.434603 5.886814 16 17 18 19 20 16 O 0.000000 17 H 1.585941 0.000000 18 C 4.794374 3.249747 0.000000 19 H 5.499401 4.033873 1.088078 0.000000 20 H 5.155948 3.657664 1.093397 1.773705 0.000000 21 H 5.078476 3.499301 1.089563 1.794436 1.765575 22 O 2.589646 1.008939 2.353190 3.244631 2.783774 23 O 3.397055 2.367360 2.393304 2.559135 2.945613 24 H 4.457861 4.182323 5.014647 4.909052 5.989862 25 N 3.959981 3.849613 4.955097 4.885998 5.823370 26 H 3.568379 3.160924 4.012811 3.969963 4.839397 27 C 5.121211 5.098996 5.873225 5.593833 6.684347 28 H 5.698266 5.862783 6.855650 6.596616 7.703606 29 H 4.993038 5.122494 6.065651 5.830362 6.740148 30 H 5.892716 5.618171 5.773540 5.299580 6.600675 21 22 23 24 25 21 H 0.000000 22 O 2.517054 0.000000 23 O 3.208993 2.235466 0.000000 24 H 5.229245 4.410759 3.577122 0.000000 25 N 5.350645 4.215961 3.103949 1.013502 0.000000 26 H 4.506231 3.413660 2.093125 1.629026 1.016167 27 C 6.408180 5.452428 3.893771 2.046677 1.463304 28 H 7.310874 6.289155 4.913695 2.420603 2.096635 29 H 6.735554 5.565069 3.854913 2.939128 2.092465 30 H 6.329527 5.796342 4.041143 2.445356 2.158467 26 27 28 29 30 26 H 0.000000 27 C 2.050520 0.000000 28 H 2.945748 1.092356 0.000000 29 H 2.392054 1.092258 1.761322 0.000000 30 H 2.470604 1.096960 1.775585 1.772837 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8378950 0.5339413 0.4166100 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 798.3139202074 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 798.2944756832 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.83D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000146 -0.001597 0.000154 Rot= 1.000000 0.000176 -0.000060 -0.000084 Ang= 0.02 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15980592. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2300 1780. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-15 for 2290 2283. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.940667112 A.U. after 14 cycles NFock= 14 Conv=0.37D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000031331 -0.000044692 0.000040030 2 8 -0.000027851 0.000016744 -0.000031621 3 1 -0.000081877 0.000038437 -0.000010932 4 1 -0.000002604 0.000011222 -0.000012913 5 6 -0.000218236 -0.000047166 0.000031780 6 1 0.000070917 -0.000156076 0.000353427 7 1 -0.000032605 0.000398507 -0.000089109 8 1 0.000231204 -0.000270663 -0.000276742 9 6 -0.000016889 -0.000021362 -0.000011593 10 7 0.000001858 0.000001384 -0.000020168 11 1 0.000004747 0.000009961 -0.000020598 12 6 -0.000008964 0.000050578 -0.000077572 13 1 -0.000031192 0.000085520 -0.000087755 14 1 0.000001481 0.000007266 -0.000117353 15 1 -0.000016228 0.000076398 -0.000051396 16 8 0.000012074 -0.000082067 0.000062074 17 1 0.000031158 -0.000104638 0.000065443 18 6 0.000039605 -0.000012694 -0.000018924 19 1 -0.000000723 -0.000033605 0.000046555 20 1 0.000042483 -0.000032472 -0.000125243 21 1 0.000003315 0.000110087 -0.000024761 22 8 0.000044737 -0.000060861 0.000117677 23 8 0.000033024 -0.000016100 -0.000122764 24 1 -0.000094424 0.000078827 0.000008368 25 7 -0.000056944 0.000055561 0.000028366 26 1 -0.000084666 0.000008247 -0.000084616 27 6 0.000017023 0.000004572 0.000072143 28 1 0.000077503 0.000066274 0.000169039 29 1 -0.000003808 -0.000034751 0.000065847 30 1 0.000034553 -0.000102436 0.000123309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398507 RMS 0.000097400 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 = 0.09979 NET REACTION COORDINATE UP TO THIS POINT = 4.89492 # 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 6 0 -1.259773 -1.498397 -0.031924 2 8 0 -2.126386 0.792273 -1.708890 3 1 0 -1.252927 1.154233 -1.438964 4 1 0 -1.896219 0.005426 -2.205469 5 6 0 -2.721324 -1.842041 -0.123397 6 1 0 -2.884809 -2.420328 -1.030427 7 1 0 -3.025611 -2.435839 0.743275 8 1 0 -3.321345 -0.931950 -0.157730 9 6 0 2.655366 -0.971989 0.027043 10 7 0 -0.862778 -0.711585 0.974620 11 1 0 0.121689 -0.452983 0.960882 12 6 0 -1.752394 0.024270 1.851060 13 1 0 -1.153971 0.495189 2.630187 14 1 0 -2.296259 0.800066 1.303163 15 1 0 -2.471821 -0.639633 2.334798 16 8 0 -0.451719 -1.960595 -0.853140 17 1 0 1.127177 -1.843325 -0.756977 18 6 0 4.152915 -1.043111 0.116717 19 1 0 4.548945 -0.094470 0.473194 20 1 0 4.417085 -1.827096 0.831615 21 1 0 4.585769 -1.308732 -0.847353 22 8 0 2.135041 -1.887494 -0.750143 23 8 0 1.997386 -0.146897 0.645804 24 1 0 0.832956 2.219296 -1.772230 25 7 0 0.325338 1.930050 -0.944051 26 1 0 0.936650 1.301243 -0.430658 27 6 0 -0.006133 3.096056 -0.124338 28 1 0 -0.692087 3.743559 -0.675198 29 1 0 -0.523535 2.762625 0.777962 30 1 0 0.862776 3.692178 0.180570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.968232 0.000000 3 H 3.002708 0.983262 0.000000 4 H 2.718611 0.958486 1.523519 0.000000 5 C 1.504191 3.131669 3.586721 2.903267 0.000000 6 H 2.118421 3.369914 3.950623 2.870944 1.088047 7 H 2.144275 4.152401 4.559956 3.991290 1.093758 8 H 2.141674 2.609018 3.205008 2.665126 1.090628 9 C 3.950809 5.384350 4.684522 5.162981 5.448708 10 N 1.337837 3.325586 3.075529 3.419806 2.436753 11 H 1.996745 3.705697 3.198746 3.782575 3.344827 12 C 2.471197 3.661003 3.514334 4.059121 2.884514 13 H 3.327524 4.456618 4.123364 4.916744 3.937190 14 H 2.853015 3.016850 2.955205 3.619666 3.032571 15 H 2.794264 4.303614 4.352579 4.621845 2.747865 16 O 1.241360 3.333932 3.269140 2.789375 2.386983 17 H 2.518374 4.293971 3.887847 3.828438 3.900306 18 C 5.433835 6.791987 6.039171 6.563840 6.924673 19 H 5.997279 7.078689 6.235168 6.980354 7.501115 20 H 5.751561 7.492147 6.796536 7.241535 7.202025 21 H 5.905188 7.085865 6.364477 6.751863 7.362210 22 O 3.491704 5.124462 4.604879 4.685315 4.896852 23 O 3.590954 4.840673 4.074768 4.828366 5.072613 24 H 4.607540 3.286048 2.365657 3.540806 5.643228 25 N 3.885717 2.808997 1.826951 3.198541 4.917753 26 H 3.580677 3.357844 2.415066 3.585282 4.832745 27 C 4.763313 3.509087 2.655827 4.177981 5.635341 28 H 5.311701 3.440323 2.757261 4.214890 5.968351 29 H 4.399349 3.554694 2.834378 4.288037 5.181281 30 H 5.611813 4.573249 3.679710 5.186268 6.600436 6 7 8 9 10 6 H 0.000000 7 H 1.779349 0.000000 8 H 1.779728 1.777906 0.000000 9 C 5.823183 5.910105 5.979700 0.000000 10 N 3.320937 2.775684 2.715755 3.652814 0.000000 11 H 4.107894 3.726200 3.651737 2.749717 1.017958 12 C 3.944793 2.983355 2.722352 4.873183 1.449498 13 H 4.989603 3.956565 3.808768 4.841489 2.069299 14 H 4.020320 3.364002 2.486944 5.411769 2.109003 15 H 3.829644 2.462923 2.649497 5.632428 2.108147 16 O 2.482481 3.065831 3.126732 3.377283 2.251600 17 H 4.062480 4.455051 4.580289 1.925947 2.870398 18 C 7.262384 7.339176 7.480122 1.501916 5.099322 19 H 7.932918 7.932770 7.939829 2.134182 5.469827 20 H 7.558888 7.468072 7.852604 2.117121 5.398312 21 H 7.555044 7.857071 7.946067 2.145791 5.776057 22 O 5.055825 5.400306 5.571011 1.308780 3.653011 23 O 5.640396 5.520802 5.436071 1.223348 2.933859 24 H 5.991507 6.548785 5.458496 4.091804 4.360133 25 N 5.407244 5.756467 4.701876 3.846282 3.474356 26 H 5.367808 5.571662 4.815824 2.886357 3.043719 27 C 6.287946 6.361750 5.216951 4.863690 4.054587 28 H 6.551925 6.755913 5.388985 5.825374 4.753876 29 H 5.975691 5.769369 4.727911 4.961515 3.496268 30 H 7.271427 7.279340 6.245309 4.999140 4.795955 11 12 13 14 15 11 H 0.000000 12 C 2.128937 0.000000 13 H 2.304977 1.089456 0.000000 14 H 2.744769 1.094458 1.777292 0.000000 15 H 2.940881 1.091946 1.764031 1.779839 0.000000 16 O 2.427420 3.597797 4.319445 3.958942 3.998588 17 H 2.427982 4.310649 4.705865 4.790783 4.894970 18 C 4.160727 6.246592 6.070167 6.811519 6.997843 19 H 4.468441 6.451316 6.125648 6.953118 7.283813 20 H 4.511688 6.521449 6.297979 7.224495 7.150291 21 H 4.891833 7.016454 6.949246 7.512260 7.770673 22 O 3.006496 5.053043 5.284072 5.574537 5.683063 23 O 1.926448 3.942434 3.779034 4.445699 4.803051 24 H 3.888043 4.962902 5.128518 4.611317 5.996891 25 N 3.057628 3.970089 4.125816 3.633126 5.017791 26 H 2.382825 3.750713 3.793309 3.702569 4.799211 27 C 3.713451 4.048147 3.958466 3.543164 5.107087 28 H 4.577112 4.619452 4.657340 3.892484 5.607129 29 H 3.284799 3.187510 2.994904 2.696298 4.218402 30 H 4.282576 4.804498 4.504291 4.427644 5.875783 16 17 18 19 20 16 O 0.000000 17 H 1.586163 0.000000 18 C 4.794273 3.249426 0.000000 19 H 5.499839 4.034886 1.088042 0.000000 20 H 5.153783 3.653407 1.093388 1.774217 0.000000 21 H 5.079492 3.500830 1.089655 1.794333 1.765244 22 O 2.589842 1.008855 2.352923 3.246293 2.777288 23 O 3.396240 2.367049 2.393624 2.557928 2.951702 24 H 4.468401 4.197880 5.023301 4.919758 5.999940 25 N 3.968526 3.862162 4.961376 4.893477 5.831941 26 H 3.570105 3.167190 4.017459 3.976636 4.846986 27 C 5.128296 5.107064 5.872689 5.593320 6.687012 28 H 5.711989 5.876196 6.856630 6.596793 7.707550 29 H 4.997445 5.127929 6.065481 5.829745 6.743749 30 H 5.894939 5.620560 5.766459 5.292652 6.596921 21 22 23 24 25 21 H 0.000000 22 O 2.520016 0.000000 23 O 3.206104 2.235463 0.000000 24 H 5.233162 4.427846 3.577940 0.000000 25 N 5.352600 4.229216 3.104366 1.013518 0.000000 26 H 4.505737 3.421441 2.093093 1.628923 1.016205 27 C 6.403941 5.460039 3.888952 2.046539 1.463343 28 H 7.308286 6.301352 4.910596 2.419217 2.096724 29 H 6.732205 5.570165 3.851990 2.939176 2.092629 30 H 6.318734 5.798071 4.030171 2.446160 2.158405 26 27 28 29 30 26 H 0.000000 27 C 2.050371 0.000000 28 H 2.945758 1.092356 0.000000 29 H 2.393437 1.092258 1.761339 0.000000 30 H 2.468932 1.096966 1.775551 1.772796 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8372767 0.5338883 0.4160142 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 798.1302024213 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 798.1107575828 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.82D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000098 -0.001586 0.000045 Rot= 1.000000 0.000190 -0.000038 -0.000071 Ang= 0.02 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 16091568. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 2311 1606. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 1.38D-15 for 2291 1630. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.940737883 A.U. after 14 cycles NFock= 14 Conv=0.36D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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= 2.2705, EpsInf= 2.2374) 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845792836. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 1.13D-01 6.02D-02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 1.82D-02 5.42D-02. 87 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 4.27D-04 3.51D-03. 87 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.53D-06 3.60D-04. 87 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.36D-08 2.11D-05. 87 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.77D-10 1.38D-06. 80 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 7.46D-13 6.75D-08. 13 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.13D-15 6.20D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 615 with 93 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. D2PCM: C-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 6 0.000036270 -0.000052555 0.000035323 2 8 -0.000036866 -0.000019464 -0.000021295 3 1 -0.000070059 0.000038473 -0.000012763 4 1 0.000000578 0.000026468 -0.000004798 5 6 -0.000144806 -0.000106167 0.000032021 6 1 0.000060871 -0.000141313 0.000307129 7 1 -0.000037120 0.000325804 -0.000046089 8 1 0.000169287 -0.000148473 -0.000281297 9 6 -0.000028408 -0.000021049 -0.000012474 10 7 -0.000004410 0.000000069 -0.000021686 11 1 0.000003308 0.000007758 -0.000023066 12 6 -0.000007770 0.000056034 -0.000080032 13 1 -0.000025423 0.000092135 -0.000097642 14 1 0.000007292 0.000008487 -0.000121150 15 1 -0.000011730 0.000085657 -0.000047118 16 8 0.000005544 -0.000079281 0.000069415 17 1 0.000026359 -0.000098299 0.000061162 18 6 0.000040845 -0.000015776 -0.000017229 19 1 -0.000007207 -0.000036910 0.000044507 20 1 0.000036086 -0.000020076 -0.000128358 21 1 -0.000003787 0.000113548 -0.000013327 22 8 0.000046259 -0.000041302 0.000119306 23 8 0.000032827 -0.000028355 -0.000122021 24 1 -0.000090047 0.000075985 0.000013407 25 7 -0.000045792 0.000054437 0.000035730 26 1 -0.000080446 0.000014554 -0.000085269 27 6 0.000019478 0.000001135 0.000065904 28 1 0.000076725 0.000051162 0.000171499 29 1 0.000001739 -0.000041880 0.000066447 30 1 0.000030403 -0.000100805 0.000113762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325804 RMS 0.000085956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 40 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09972 NET REACTION COORDINATE UP TO THIS POINT = 4.99464 # 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 6 0 -1.258474 -1.502635 -0.030157 2 8 0 -2.129665 0.791273 -1.709280 3 1 0 -1.257844 1.157020 -1.439042 4 1 0 -1.895947 0.005871 -2.206496 5 6 0 -2.720429 -1.844183 -0.122634 6 1 0 -2.880969 -2.438559 -1.019592 7 1 0 -3.032871 -2.419513 0.753265 8 1 0 -3.315013 -0.931384 -0.178555 9 6 0 2.656410 -0.973409 0.026280 10 7 0 -0.862282 -0.711752 0.973597 11 1 0 0.122037 -0.452686 0.959175 12 6 0 -1.752936 0.028407 1.845361 13 1 0 -1.155504 0.502916 2.623064 14 1 0 -2.296158 0.801494 1.293041 15 1 0 -2.472987 -0.633135 2.331399 16 8 0 -0.449841 -1.967962 -0.848965 17 1 0 1.129040 -1.850757 -0.752261 18 6 0 4.154109 -1.042402 0.115207 19 1 0 4.548787 -0.095381 0.477251 20 1 0 4.420357 -1.831027 0.824100 21 1 0 4.586547 -1.300871 -0.851032 22 8 0 2.136877 -1.894528 -0.744760 23 8 0 1.997648 -0.145121 0.639828 24 1 0 0.826468 2.225231 -1.772115 25 7 0 0.320604 1.932851 -0.943958 26 1 0 0.932280 1.300273 -0.435646 27 6 0 -0.005130 3.095511 -0.117239 28 1 0 -0.688611 3.749235 -0.663709 29 1 0 -0.523192 2.759239 0.783627 30 1 0 0.866688 3.685984 0.190247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.973288 0.000000 3 H 3.009771 0.983297 0.000000 4 H 2.723677 0.958490 1.523583 0.000000 5 C 1.504168 3.132423 3.588775 2.906020 0.000000 6 H 2.118355 3.387026 3.967199 2.890372 1.087929 7 H 2.145438 4.145969 4.555054 3.991901 1.093538 8 H 2.139557 2.591470 3.190957 2.646647 1.090806 9 C 3.950896 5.388209 4.691192 5.164130 5.448929 10 N 1.337904 3.326135 3.077272 3.420006 2.436562 11 H 1.996743 3.706515 3.201042 3.782065 3.344577 12 C 2.471063 3.655047 3.508017 4.054443 2.883685 13 H 3.327525 4.449870 4.115705 4.911208 3.936588 14 H 2.852482 3.006952 2.944277 3.611086 3.030471 15 H 2.794284 4.298128 4.347120 4.618853 2.747753 16 O 1.241315 3.342953 3.281246 2.798238 2.387143 17 H 2.518501 4.302949 3.900719 3.835677 3.900627 18 C 5.434059 6.795362 6.045030 6.564478 6.925222 19 H 5.996842 7.082994 6.241607 6.981931 7.500646 20 H 5.752105 7.496483 6.803837 7.242541 7.203285 21 H 5.905828 7.086689 6.367408 6.750377 7.363264 22 O 3.491797 5.132953 4.617153 4.691680 4.897244 23 O 3.590829 4.840440 4.076211 4.825396 5.072319 24 H 4.612850 3.286169 2.365664 3.539179 5.644590 25 N 3.889869 2.809402 1.827161 3.196929 4.918175 26 H 3.580519 3.355106 2.413290 3.579142 4.829894 27 C 4.766697 3.515360 2.659737 4.181633 5.636795 28 H 5.320552 3.452448 2.764913 4.225000 5.975565 29 H 4.400734 3.559246 2.836737 4.290260 5.180797 30 H 5.611297 4.578830 3.682916 5.188426 6.599095 6 7 8 9 10 6 H 0.000000 7 H 1.779455 0.000000 8 H 1.779695 1.778319 0.000000 9 C 5.822636 5.915036 5.975083 0.000000 10 N 3.321109 2.770641 2.718746 3.653364 0.000000 11 H 4.108194 3.723473 3.651972 2.750362 1.017943 12 C 3.945420 2.970390 2.730846 4.873913 1.449508 13 H 4.989835 3.944774 3.817036 4.842883 2.069333 14 H 4.023459 3.347983 2.491291 5.411367 2.109018 15 H 3.828205 2.448494 2.664176 5.633833 2.108122 16 O 2.482128 3.072961 3.119801 3.376979 2.251645 17 H 4.061669 4.462242 4.574275 1.925805 2.870763 18 C 7.261498 7.345491 7.475721 1.501922 5.100034 19 H 7.932988 7.934691 7.935259 2.134338 5.468633 20 H 7.554975 7.476760 7.851791 2.117435 5.401981 21 H 7.555563 7.866426 7.938727 2.145305 5.776336 22 O 5.054729 5.407956 5.565190 1.308770 3.653309 23 O 5.640429 5.521943 5.432525 1.223302 2.934565 24 H 6.005191 6.545662 5.445688 4.100514 4.360812 25 N 5.418950 5.750603 4.691204 3.852752 3.474214 26 H 5.372219 5.565316 4.804778 2.890611 3.042148 27 C 6.301637 6.351416 5.212962 4.864206 4.052145 28 H 6.574335 6.749579 5.389022 5.828261 4.755138 29 H 5.985635 5.754901 4.726601 4.961462 3.492685 30 H 7.281392 7.266405 6.240411 4.993990 4.789891 11 12 13 14 15 11 H 0.000000 12 C 2.128920 0.000000 13 H 2.305171 1.089452 0.000000 14 H 2.744467 1.094446 1.777414 0.000000 15 H 2.941039 1.091945 1.763928 1.779781 0.000000 16 O 2.427443 3.597630 4.319512 3.958152 3.998700 17 H 2.428512 4.310996 4.706563 4.790582 4.895525 18 C 4.161449 6.247660 6.072014 6.811255 6.999815 19 H 4.467218 6.449711 6.123840 6.951487 7.282332 20 H 4.515930 6.527635 6.306647 7.229222 7.157171 21 H 4.891637 7.016164 6.949398 7.509235 7.772436 22 O 3.006973 5.053420 5.284861 5.574313 5.683724 23 O 1.927303 3.943388 3.780946 4.445170 4.804805 24 H 3.889397 4.956359 5.119783 4.601413 5.991285 25 N 3.058126 3.963178 4.116705 3.623752 5.011627 26 H 2.382203 3.745801 3.788183 3.695937 4.794836 27 C 3.710060 4.039029 3.943877 3.535564 5.097936 28 H 4.576795 4.612243 4.643216 3.886162 5.599986 29 H 3.280793 3.177577 2.978983 2.689921 4.207791 30 H 4.274850 4.793715 4.487736 4.420410 5.864533 16 17 18 19 20 16 O 0.000000 17 H 1.586176 0.000000 18 C 4.794022 3.249150 0.000000 19 H 5.500154 4.035804 1.087978 0.000000 20 H 5.151380 3.649392 1.093319 1.774617 0.000000 21 H 5.080375 3.502353 1.089690 1.794148 1.764866 22 O 2.589857 1.008815 2.352634 3.247700 2.771215 23 O 3.395505 2.366767 2.393881 2.556798 2.957322 24 H 4.479290 4.212520 5.031163 4.929559 6.009126 25 N 3.977305 3.873759 4.966863 4.900112 5.839587 26 H 3.572458 3.173003 4.021412 3.982506 4.853729 27 C 5.135363 5.114211 5.871595 5.592260 6.688933 28 H 5.725179 5.888260 6.857000 6.596454 7.710672 29 H 5.001717 5.132338 6.064356 5.828182 6.746174 30 H 5.897484 5.622513 5.759376 5.285731 6.593007 21 22 23 24 25 21 H 0.000000 22 O 2.522817 0.000000 23 O 3.203251 2.235374 0.000000 24 H 5.236409 4.443540 3.578785 0.000000 25 N 5.353864 4.241151 3.104646 1.013523 0.000000 26 H 4.504682 3.428318 2.093041 1.628770 1.016210 27 C 6.399228 5.466486 3.884066 2.046352 1.463334 28 H 7.305200 6.312054 4.907261 2.417978 2.096737 29 H 6.728004 5.574001 3.848457 2.939144 2.092716 30 H 6.307958 5.799115 4.019771 2.446688 2.158264 26 27 28 29 30 26 H 0.000000 27 C 2.050122 0.000000 28 H 2.945627 1.092306 0.000000 29 H 2.394496 1.092258 1.761317 0.000000 30 H 2.467318 1.096938 1.775443 1.772772 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8368991 0.5339536 0.4155024 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 798.0145818455 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 797.9951325369 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.81D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000010 -0.001810 0.000324 Rot= 1.000000 0.000182 -0.000065 -0.000089 Ang= 0.02 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 16063788. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 2310. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 2310 2015. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 2310. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2111 244. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.940807289 A.U. after 13 cycles NFock= 13 Conv=0.80D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000018795 -0.000047446 0.000028577 2 8 -0.000040010 -0.000027889 0.000003494 3 1 -0.000067433 0.000028841 0.000003482 4 1 0.000003279 0.000006959 -0.000006011 5 6 -0.000101509 -0.000036434 0.000017155 6 1 0.000052495 -0.000173281 0.000232360 7 1 -0.000064193 0.000292280 0.000008409 8 1 0.000165565 -0.000109000 -0.000266560 9 6 -0.000003785 -0.000017869 -0.000009819 10 7 0.000003310 -0.000003748 -0.000013423 11 1 0.000005841 -0.000000156 -0.000020486 12 6 -0.000004536 0.000057665 -0.000078022 13 1 -0.000019548 0.000102327 -0.000100390 14 1 0.000009501 0.000015249 -0.000139898 15 1 -0.000012805 0.000092857 -0.000045199 16 8 0.000015893 -0.000096017 0.000062785 17 1 0.000024304 -0.000096838 0.000060844 18 6 0.000024159 0.000001295 -0.000018046 19 1 -0.000005726 -0.000020713 0.000049539 20 1 0.000037600 -0.000036689 -0.000107487 21 1 0.000003332 0.000107117 -0.000032682 22 8 0.000030875 -0.000068696 0.000085465 23 8 0.000013147 0.000001486 -0.000091347 24 1 -0.000086097 0.000073831 0.000005927 25 7 -0.000054725 0.000041238 0.000014889 26 1 -0.000064442 -0.000002955 -0.000072329 27 6 0.000014892 -0.000007118 0.000081475 28 1 0.000054047 0.000058704 0.000158537 29 1 0.000006332 -0.000046340 0.000070947 30 1 0.000041440 -0.000088661 0.000117813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292280 RMS 0.000078011 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 = 0.09983 NET REACTION COORDINATE UP TO THIS POINT = 5.09447 # 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 6 0 -1.257151 -1.507000 -0.028379 2 8 0 -2.132910 0.789291 -1.708473 3 1 0 -1.262700 1.159052 -1.438284 4 1 0 -1.895642 0.005740 -2.206986 5 6 0 -2.719631 -1.845726 -0.122211 6 1 0 -2.877453 -2.455756 -1.009279 7 1 0 -3.040619 -2.402705 0.762568 8 1 0 -3.308105 -0.929988 -0.199381 9 6 0 2.657345 -0.974735 0.025554 10 7 0 -0.861626 -0.712276 0.972722 11 1 0 0.122615 -0.452996 0.957704 12 6 0 -1.753248 0.032921 1.839266 13 1 0 -1.156772 0.511343 2.615323 14 1 0 -2.295535 0.803082 1.281910 15 1 0 -2.474145 -0.625786 2.327930 16 8 0 -0.447939 -1.975850 -0.844574 17 1 0 1.130812 -1.858164 -0.747612 18 6 0 4.155189 -1.041524 0.113741 19 1 0 4.548470 -0.096080 0.481311 20 1 0 4.423485 -1.834719 0.816740 21 1 0 4.587255 -1.292920 -0.854633 22 8 0 2.138657 -1.901242 -0.739657 23 8 0 1.997765 -0.143497 0.634203 24 1 0 0.819871 2.230836 -1.772014 25 7 0 0.315891 1.935316 -0.943796 26 1 0 0.928081 1.299118 -0.440542 27 6 0 -0.004219 3.094658 -0.110134 28 1 0 -0.685566 3.754342 -0.652124 29 1 0 -0.522602 2.755500 0.789471 30 1 0 0.870426 3.679765 0.199637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.977015 0.000000 3 H 3.015907 0.983357 0.000000 4 H 2.728072 0.958522 1.523695 0.000000 5 C 1.504124 3.131099 3.589344 2.907434 0.000000 6 H 2.118414 3.401992 3.982249 2.908164 1.088087 7 H 2.146774 4.137488 4.548720 3.991218 1.093659 8 H 2.137428 2.571840 3.175319 2.626998 1.091253 9 C 3.950886 5.391213 4.697086 5.164809 5.449067 10 N 1.337995 3.325608 3.078259 3.419836 2.436344 11 H 1.996758 3.706638 3.202898 3.781410 3.344291 12 C 2.470945 3.647285 3.500164 4.048848 2.882812 13 H 3.327604 4.441319 4.106395 4.904715 3.936039 14 H 2.851592 2.994833 2.931368 3.601119 3.027804 15 H 2.794603 4.290854 4.340232 4.615079 2.748038 16 O 1.241297 3.351336 3.293013 2.806904 2.387326 17 H 2.518527 4.310934 3.912738 3.842308 3.900922 18 C 5.434178 6.797980 6.050193 6.564685 6.925718 19 H 5.996309 7.086598 6.247391 6.983114 7.500053 20 H 5.752500 7.499896 6.810323 7.243036 7.204573 21 H 5.906405 7.086979 6.369835 6.748580 7.364281 22 O 3.491827 5.140414 4.628467 4.697361 4.897682 23 O 3.590632 4.839494 4.077066 4.822162 5.071842 24 H 4.617976 3.286489 2.365840 3.537551 5.645201 25 N 3.893840 2.809757 1.827308 3.195276 4.917894 26 H 3.580422 3.352199 2.411355 3.573033 4.826716 27 C 4.769882 3.521466 2.663518 4.185173 5.637464 28 H 5.328929 3.464420 2.772483 4.234843 5.981555 29 H 4.401971 3.563536 2.838888 4.292455 5.179709 30 H 5.610803 4.584294 3.686056 5.190513 6.597208 6 7 8 9 10 6 H 0.000000 7 H 1.780134 0.000000 8 H 1.780271 1.779266 0.000000 9 C 5.822224 5.920226 5.969857 0.000000 10 N 3.321387 2.765813 2.721486 3.653651 0.000000 11 H 4.108586 3.720952 3.651877 2.750632 1.017930 12 C 3.946081 2.957849 2.738769 4.874244 1.449554 13 H 4.990206 3.933606 3.824687 4.843843 2.069418 14 H 4.025941 3.331956 2.494605 5.410184 2.109029 15 H 3.827324 2.434891 2.678681 5.635148 2.108148 16 O 2.481930 3.080113 3.112981 3.376706 2.251738 17 H 4.061006 4.469675 4.567937 1.925756 2.870961 18 C 7.260804 7.352104 7.470692 1.501923 5.100459 19 H 7.933111 7.936868 7.929976 2.134503 5.467204 20 H 7.551406 7.485879 7.850384 2.117734 5.405239 21 H 7.556320 7.876003 7.930813 2.144883 5.776390 22 O 5.053864 5.415999 5.558998 1.308816 3.653434 23 O 5.640508 5.523206 5.428231 1.223297 2.935000 24 H 6.017983 6.541956 5.431774 4.108923 4.361527 25 N 5.429848 5.744237 4.679474 3.858814 3.474095 26 H 5.376303 5.558916 4.792948 2.894478 3.040736 27 C 6.314351 6.340530 5.207821 4.864390 4.049749 28 H 6.595244 6.742169 5.387545 5.830820 4.756238 29 H 5.994832 5.740052 4.724370 4.960876 3.489124 30 H 7.290589 7.253247 6.234514 4.988763 4.784108 11 12 13 14 15 11 H 0.000000 12 C 2.128879 0.000000 13 H 2.305315 1.089466 0.000000 14 H 2.744137 1.094473 1.777607 0.000000 15 H 2.941179 1.091961 1.763839 1.779810 0.000000 16 O 2.427514 3.597497 4.319660 3.957020 3.999120 17 H 2.428799 4.311141 4.707115 4.789681 4.896267 18 C 4.161766 6.248319 6.073404 6.810215 7.001681 19 H 4.465706 6.447661 6.121499 6.949090 7.280639 20 H 4.519571 6.533427 6.314917 7.233230 7.163973 21 H 4.891120 7.015478 6.949086 7.505388 7.774133 22 O 3.007138 5.053588 5.285481 5.573344 5.684613 23 O 1.927857 3.943780 3.782163 4.443868 4.806173 24 H 3.891077 4.949052 5.110039 4.590282 5.985012 25 N 3.058937 3.955488 4.106552 3.613208 5.004772 26 H 2.381968 3.740362 3.782263 3.688441 4.790077 27 C 3.707048 4.029081 3.928105 3.526930 5.087867 28 H 4.576723 4.603906 4.627666 3.878456 5.591534 29 H 3.277049 3.166859 2.961781 2.682857 4.196244 30 H 4.267739 4.782418 4.470343 4.412474 5.852653 16 17 18 19 20 16 O 0.000000 17 H 1.586098 0.000000 18 C 4.793758 3.248952 0.000000 19 H 5.500510 4.036778 1.087953 0.000000 20 H 5.148850 3.645469 1.093320 1.775105 0.000000 21 H 5.081307 3.503992 1.089783 1.794066 1.764611 22 O 2.589798 1.008797 2.352403 3.249087 2.765363 23 O 3.394962 2.366665 2.394120 2.555722 2.962713 24 H 4.490400 4.226820 5.038725 4.939075 6.018008 25 N 3.986289 3.884981 4.971938 4.906345 5.846792 26 H 3.575205 3.178651 4.024929 3.987932 4.859994 27 C 5.142600 5.121046 5.870161 5.590849 6.690472 28 H 5.738345 5.899879 6.857097 6.595874 7.713466 29 H 5.006131 5.136370 6.062651 5.825997 6.747936 30 H 5.900377 5.624388 5.752183 5.278670 6.588974 21 22 23 24 25 21 H 0.000000 22 O 2.525650 0.000000 23 O 3.200510 2.235399 0.000000 24 H 5.239430 4.458590 3.579772 0.000000 25 N 5.354812 4.252449 3.104874 1.013545 0.000000 26 H 4.503297 3.434715 2.092949 1.628688 1.016263 27 C 6.394275 5.472406 3.879127 2.046254 1.463399 28 H 7.301952 6.322145 4.903881 2.416933 2.096865 29 H 6.723349 5.577255 3.844547 2.939169 2.092842 30 H 6.297134 5.799855 4.009622 2.447317 2.158252 26 27 28 29 30 26 H 0.000000 27 C 2.049955 0.000000 28 H 2.945632 1.092323 0.000000 29 H 2.395509 1.092263 1.761374 0.000000 30 H 2.465894 1.096956 1.775435 1.772766 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8367417 0.5340865 0.4150439 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 797.9389190396 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 797.9194599886 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.80D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000007 -0.001988 0.000478 Rot= 1.000000 0.000193 -0.000075 -0.000096 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 16008300. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 2309 1773. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 1350 250. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.940873549 A.U. after 14 cycles NFock= 14 Conv=0.37D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000026854 -0.000039288 0.000032727 2 8 0.000018190 0.000053033 -0.000061963 3 1 -0.000076831 0.000016519 0.000004563 4 1 -0.000001542 0.000008466 0.000015133 5 6 -0.000185656 -0.000000333 -0.000007441 6 1 0.000047693 -0.000102250 0.000315431 7 1 -0.000037059 0.000372546 -0.000125021 8 1 0.000180946 -0.000368575 -0.000147392 9 6 -0.000018131 -0.000018863 -0.000010987 10 7 -0.000002079 -0.000003742 -0.000009535 11 1 0.000008620 -0.000007134 -0.000017690 12 6 -0.000001307 0.000062460 -0.000086990 13 1 -0.000017002 0.000107215 -0.000114745 14 1 0.000021863 0.000005217 -0.000142885 15 1 -0.000008709 0.000108607 -0.000049198 16 8 0.000002459 -0.000096017 0.000076314 17 1 0.000025275 -0.000095397 0.000059920 18 6 0.000032743 -0.000006658 -0.000017639 19 1 -0.000010178 -0.000027584 0.000044815 20 1 0.000033708 -0.000018852 -0.000116786 21 1 -0.000003769 0.000111477 -0.000016271 22 8 0.000036591 -0.000047021 0.000096021 23 8 0.000019727 -0.000016892 -0.000098870 24 1 -0.000090548 0.000067813 0.000012437 25 7 -0.000046484 0.000042585 0.000031390 26 1 -0.000071233 0.000006565 -0.000077400 27 6 0.000014902 -0.000010637 0.000069041 28 1 0.000059535 0.000038948 0.000167174 29 1 0.000010627 -0.000046503 0.000068806 30 1 0.000030798 -0.000095705 0.000107044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372546 RMS 0.000092021 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 = 5.19438 # 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 6 0 -1.256249 -1.511325 -0.026535 2 8 0 -2.135125 0.791576 -1.712662 3 1 0 -1.266509 1.162709 -1.439295 4 1 0 -1.895150 0.006064 -2.206763 5 6 0 -2.718941 -1.848919 -0.120844 6 1 0 -2.874626 -2.472751 -0.998521 7 1 0 -3.045826 -2.389777 0.771416 8 1 0 -3.304911 -0.933522 -0.214446 9 6 0 2.658220 -0.976373 0.024951 10 7 0 -0.861303 -0.712142 0.971299 11 1 0 0.123023 -0.453207 0.955769 12 6 0 -1.753703 0.038851 1.832069 13 1 0 -1.158017 0.521822 2.605924 14 1 0 -2.294869 0.805579 1.268914 15 1 0 -2.475461 -0.616481 2.324027 16 8 0 -0.446537 -1.984242 -0.839838 17 1 0 1.132730 -1.866288 -0.742498 18 6 0 4.156229 -1.040552 0.112209 19 1 0 4.547859 -0.096817 0.485801 20 1 0 4.426944 -1.838626 0.808711 21 1 0 4.587869 -1.284087 -0.858465 22 8 0 2.140493 -1.908625 -0.734023 23 8 0 1.997671 -0.142184 0.628442 24 1 0 0.812868 2.236715 -1.771643 25 7 0 0.311358 1.937799 -0.943127 26 1 0 0.924277 1.297888 -0.445453 27 6 0 -0.002996 3.093459 -0.102158 28 1 0 -0.682332 3.759185 -0.639265 29 1 0 -0.521498 2.751183 0.796201 30 1 0 0.874514 3.673087 0.209801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.986436 0.000000 3 H 3.024311 0.983343 0.000000 4 H 2.732043 0.958516 1.523819 0.000000 5 C 1.504105 3.137983 3.594131 2.910438 0.000000 6 H 2.118547 3.422381 3.999612 2.926388 1.087989 7 H 2.147321 4.137756 4.546798 3.991699 1.093394 8 H 2.136862 2.566907 3.170099 2.615258 1.090905 9 C 3.951189 5.396396 4.703529 5.165163 5.449445 10 N 1.338039 3.329780 3.080621 3.418295 2.436361 11 H 1.996729 3.710692 3.205981 3.779624 3.344229 12 C 2.470813 3.643788 3.493171 4.041442 2.882574 13 H 3.327639 4.435954 4.097110 4.896053 3.936009 14 H 2.850432 2.985885 2.918812 3.588779 3.026157 15 H 2.795061 4.288742 4.334706 4.610031 2.748742 16 O 1.241268 3.364270 3.306812 2.815720 2.387275 17 H 2.519092 4.322538 3.926410 3.849394 3.901554 18 C 5.434684 6.802057 6.055379 6.564467 6.926451 19 H 5.995915 7.091174 6.252941 6.983756 7.499617 20 H 5.753560 7.505733 6.817400 7.243262 7.206098 21 H 5.907408 7.087784 6.371649 6.746253 7.365636 22 O 3.492312 5.150701 4.640922 4.703340 4.898331 23 O 3.590479 4.840731 4.078376 4.818135 5.071568 24 H 4.623251 3.283681 2.363842 3.535321 5.647230 25 N 3.897947 2.809144 1.826639 3.193283 4.919156 26 H 3.580763 3.349941 2.409468 3.566537 4.825018 27 C 4.772882 3.526806 2.666870 4.188271 5.639486 28 H 5.336956 3.474117 2.779028 4.244278 5.988937 29 H 4.402923 3.569068 2.841784 4.294228 5.179833 30 H 5.610181 4.588779 3.688562 5.192097 6.596574 6 7 8 9 10 6 H 0.000000 7 H 1.780132 0.000000 8 H 1.780208 1.777562 0.000000 9 C 5.822287 5.923771 5.968088 0.000000 10 N 3.321657 2.761621 2.725108 3.654099 0.000000 11 H 4.108978 3.718319 3.653879 2.750881 1.017933 12 C 3.946752 2.948356 2.745902 4.874569 1.449584 13 H 4.990615 3.925131 3.831667 4.844551 2.069470 14 H 4.028005 3.319901 2.499003 5.408871 2.108829 15 H 3.826800 2.424973 2.689303 5.636484 2.108205 16 O 2.481822 3.084948 3.108927 3.376859 2.251774 17 H 4.061065 4.475076 4.565254 1.925629 2.871467 18 C 7.260705 7.356940 7.469053 1.501920 5.101129 19 H 7.933572 7.937462 7.928204 2.134652 5.465654 20 H 7.548585 7.493161 7.851601 2.118052 5.409340 21 H 7.557869 7.883678 7.926767 2.144448 5.776560 22 O 5.053674 5.421786 5.556366 1.308884 3.653830 23 O 5.640730 5.523494 5.427158 1.223273 2.935326 24 H 6.031119 6.539197 5.425068 4.117889 4.361460 25 N 5.441187 5.739186 4.674704 3.864885 3.473089 26 H 5.381010 5.553500 4.787336 2.898293 3.039030 27 C 6.327118 6.331495 5.208822 4.864336 4.046184 28 H 6.616059 6.736903 5.392577 5.833179 4.755913 29 H 6.003976 5.727331 4.727139 4.959849 3.484358 30 H 7.299823 7.241740 6.234454 4.983298 4.777360 11 12 13 14 15 11 H 0.000000 12 C 2.128879 0.000000 13 H 2.305376 1.089474 0.000000 14 H 2.743866 1.094475 1.777792 0.000000 15 H 2.941242 1.091979 1.763763 1.779925 0.000000 16 O 2.427482 3.597316 4.319704 3.955536 3.999668 17 H 2.429077 4.311548 4.707709 4.788850 4.897411 18 C 4.162129 6.249026 6.074606 6.809026 7.003662 19 H 4.463973 6.445194 6.118387 6.946259 7.278471 20 H 4.523798 6.540075 6.324040 7.237843 7.171681 21 H 4.890466 7.014605 6.948274 7.500969 7.775898 22 O 3.007295 5.053935 5.286065 5.572351 5.685801 23 O 1.928259 3.943894 3.782817 4.442337 4.807169 24 H 3.892344 4.940104 5.097875 4.577244 5.977319 25 N 3.059115 3.946162 4.093875 3.601037 4.996499 26 H 2.381547 3.734148 3.774802 3.680261 4.784668 27 C 3.703233 4.017069 3.909105 3.516663 5.075738 28 H 4.575694 4.593061 4.608475 3.868489 5.580579 29 H 3.272459 3.154060 2.941140 2.674636 4.182510 30 H 4.259989 4.769376 4.450062 4.403329 5.838893 16 17 18 19 20 16 O 0.000000 17 H 1.586654 0.000000 18 C 4.793996 3.248678 0.000000 19 H 5.501244 4.037679 1.087926 0.000000 20 H 5.146818 3.641272 1.093309 1.775610 0.000000 21 H 5.082894 3.505766 1.089876 1.793952 1.764338 22 O 2.590297 1.008687 2.352201 3.250543 2.759129 23 O 3.394581 2.366460 2.394355 2.554577 2.968464 24 H 4.502314 4.242179 5.046528 4.948897 6.027286 25 N 3.995933 3.896920 4.976680 4.912172 5.853919 26 H 3.578693 3.184917 4.028003 3.992842 4.866141 27 C 5.150141 5.128255 5.868148 5.588725 6.691750 28 H 5.751763 5.911941 6.856665 6.594651 7.716011 29 H 5.010638 5.140535 6.060217 5.822871 6.749339 30 H 5.903582 5.626564 5.744351 5.270846 6.584636 21 22 23 24 25 21 H 0.000000 22 O 2.528870 0.000000 23 O 3.197493 2.235402 0.000000 24 H 5.242192 4.474716 3.580967 0.000000 25 N 5.355022 4.264321 3.104804 1.013559 0.000000 26 H 4.501009 3.441537 2.092662 1.628676 1.016285 27 C 6.388346 5.478562 3.873736 2.046173 1.463420 28 H 7.297785 6.332565 4.900018 2.415743 2.096950 29 H 6.717660 5.580465 3.840042 2.939223 2.092965 30 H 6.285203 5.800776 3.999129 2.448077 2.158149 26 27 28 29 30 26 H 0.000000 27 C 2.049820 0.000000 28 H 2.945630 1.092324 0.000000 29 H 2.396672 1.092267 1.761391 0.000000 30 H 2.464427 1.096955 1.775414 1.772743 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8360712 0.5341436 0.4144939 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 797.7696024244 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 797.7501359213 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.79D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000018 -0.001578 -0.000063 Rot= 1.000000 0.000202 0.000013 -0.000026 Ang= 0.02 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15980592. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 2307. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 2305 1610. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 2307. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 2300 1780. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.940935608 A.U. after 14 cycles NFock= 14 Conv=0.34D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000026100 -0.000034098 0.000008147 2 8 -0.000045605 -0.000028315 -0.000011937 3 1 -0.000038293 0.000043122 -0.000015267 4 1 0.000010872 0.000007392 -0.000009447 5 6 -0.000098309 -0.000152740 0.000053105 6 1 0.000041474 -0.000099103 0.000252775 7 1 -0.000011545 0.000206282 -0.000038840 8 1 0.000100961 -0.000070442 -0.000211875 9 6 -0.000027508 -0.000023559 -0.000011628 10 7 -0.000013206 0.000008172 -0.000019567 11 1 0.000001808 0.000003032 -0.000027146 12 6 -0.000009332 0.000069303 -0.000099660 13 1 -0.000018009 0.000113764 -0.000127232 14 1 0.000017398 0.000004118 -0.000111512 15 1 -0.000007086 0.000119971 -0.000055308 16 8 -0.000003373 -0.000078317 0.000079338 17 1 0.000020258 -0.000088766 0.000055252 18 6 0.000037195 -0.000013494 -0.000018367 19 1 -0.000015768 -0.000033528 0.000039327 20 1 0.000030954 -0.000005351 -0.000123055 21 1 -0.000012753 0.000113612 -0.000003809 22 8 0.000039502 -0.000032911 0.000100544 23 8 0.000020450 -0.000030179 -0.000095989 24 1 -0.000079136 0.000066181 0.000024165 25 7 -0.000028282 0.000043560 0.000039557 26 1 -0.000063524 0.000015598 -0.000073018 27 6 0.000018553 -0.000013426 0.000062697 28 1 0.000059754 0.000024217 0.000168446 29 1 0.000020154 -0.000044056 0.000067783 30 1 0.000026296 -0.000090039 0.000102522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252775 RMS 0.000072346 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= -0.0004823796 Current lowest Hessian eigenvalue = 0.0000149686 Pt 53 Step number 1 out of a maximum of 40 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09955 NET REACTION COORDINATE UP TO THIS POINT = 5.29393 # 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 6 0 -1.255437 -1.515598 -0.024769 2 8 0 -2.137623 0.790568 -1.714020 3 1 0 -1.270774 1.165309 -1.439754 4 1 0 -1.893990 0.005881 -2.207701 5 6 0 -2.718340 -1.852164 -0.119293 6 1 0 -2.871893 -2.489196 -0.987786 7 1 0 -3.051013 -2.377477 0.780003 8 1 0 -3.300592 -0.935943 -0.230340 9 6 0 2.658886 -0.978027 0.024375 10 7 0 -0.861201 -0.711473 0.969447 11 1 0 0.123144 -0.452695 0.953204 12 6 0 -1.754257 0.045180 1.824573 13 1 0 -1.159160 0.532875 2.595922 14 1 0 -2.294688 0.808382 1.256030 15 1 0 -2.476649 -0.606777 2.320067 16 8 0 -0.445114 -1.992622 -0.835026 17 1 0 1.134373 -1.874206 -0.737444 18 6 0 4.157072 -1.039503 0.110543 19 1 0 4.546988 -0.097508 0.490159 20 1 0 4.430430 -1.842385 0.800393 21 1 0 4.588148 -1.274978 -0.862447 22 8 0 2.142110 -1.915755 -0.728516 23 8 0 1.997411 -0.141060 0.622921 24 1 0 0.806512 2.242964 -1.770933 25 7 0 0.307063 1.940419 -0.942478 26 1 0 0.920576 1.296771 -0.450341 27 6 0 -0.001593 3.092170 -0.094021 28 1 0 -0.679321 3.763697 -0.625871 29 1 0 -0.519729 2.746586 0.803273 30 1 0 0.878663 3.666563 0.219829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.991692 0.000000 3 H 3.031449 0.983402 0.000000 4 H 2.736392 0.958547 1.523946 0.000000 5 C 1.504093 3.140767 3.597806 2.914332 0.000000 6 H 2.118542 3.438520 4.015378 2.944469 1.087965 7 H 2.148159 4.134119 4.543997 3.993178 1.093325 8 H 2.135631 2.556294 3.161978 2.602982 1.091243 9 C 3.951370 5.399671 4.709543 5.165164 5.449708 10 N 1.338097 3.329621 3.081285 3.416946 2.436287 11 H 1.996667 3.710910 3.207366 3.777624 3.344068 12 C 2.470813 3.636511 3.484865 4.034886 2.882358 13 H 3.327692 4.427120 4.086455 4.887994 3.935968 14 H 2.849802 2.974253 2.905692 3.577987 3.024814 15 H 2.795634 4.282682 4.327896 4.606031 2.749523 16 O 1.241246 3.373925 3.319630 2.824446 2.387375 17 H 2.519463 4.331360 3.939115 3.855822 3.902050 18 C 5.435092 6.804512 6.060209 6.563721 6.927087 19 H 5.995354 7.094442 6.258245 6.983934 7.499016 20 H 5.754717 7.509596 6.824091 7.243135 7.207692 21 H 5.908222 7.087147 6.373010 6.743027 7.366830 22 O 3.492666 5.158636 4.652591 4.708586 4.898895 23 O 3.590248 4.840220 4.079493 4.814251 5.071200 24 H 4.628985 3.283386 2.363501 3.533838 5.650005 25 N 3.902262 2.809613 1.826924 3.191843 4.920811 26 H 3.581280 3.347492 2.407953 3.560406 4.823597 27 C 4.775819 3.533326 2.671069 4.192134 5.641612 28 H 5.344547 3.485715 2.786367 4.254267 5.996008 29 H 4.403763 3.574961 2.845290 4.297210 5.180108 30 H 5.609724 4.594464 3.691960 5.194333 6.596195 6 7 8 9 10 6 H 0.000000 7 H 1.780349 0.000000 8 H 1.780478 1.777950 0.000000 9 C 5.822166 5.927257 5.965068 0.000000 10 N 3.321737 2.758031 2.727729 3.654480 0.000000 11 H 4.109139 3.716188 3.654624 2.751125 1.017921 12 C 3.947345 2.939722 2.752530 4.874782 1.449592 13 H 4.990925 3.917502 3.838088 4.844910 2.069445 14 H 4.030123 3.308825 2.502760 5.407968 2.108785 15 H 3.826435 2.416002 2.700335 5.637530 2.108272 16 O 2.481769 3.089845 3.104187 3.376802 2.251798 17 H 4.060917 4.480333 4.561404 1.925525 2.871887 18 C 7.260460 7.361714 7.466169 1.501921 5.101802 19 H 7.933743 7.938003 7.925062 2.134759 5.463989 20 H 7.545850 7.500582 7.851926 2.118416 5.413769 21 H 7.559248 7.891129 7.921283 2.143988 5.776571 22 O 5.053343 5.427463 5.552587 1.308907 3.654210 23 O 5.640766 5.523841 5.424826 1.223242 2.935492 24 H 6.044610 6.537296 5.417303 4.126645 4.361152 25 N 5.452458 5.734792 4.668595 3.870814 3.471719 26 H 5.385649 5.548636 4.780342 2.902031 3.037034 27 C 6.339486 6.322967 5.208423 4.864017 4.041979 28 H 6.636039 6.731673 5.395750 5.835271 4.754500 29 H 6.012818 5.715239 4.728908 4.958126 3.478849 30 H 7.308787 7.230945 6.233128 4.977912 4.770352 11 12 13 14 15 11 H 0.000000 12 C 2.128802 0.000000 13 H 2.305249 1.089480 0.000000 14 H 2.743707 1.094433 1.777819 0.000000 15 H 2.941254 1.091976 1.763713 1.779876 0.000000 16 O 2.427357 3.597216 4.319653 3.954626 4.000289 17 H 2.429315 4.311863 4.708042 4.788389 4.898391 18 C 4.162571 6.249660 6.075508 6.808232 7.005391 19 H 4.462171 6.442571 6.114879 6.943755 7.275947 20 H 4.528499 6.546923 6.333190 7.243023 7.179407 21 H 4.889683 7.013487 6.946956 7.496783 7.777290 22 O 3.007484 5.054228 5.286404 5.571762 5.686847 23 O 1.928492 3.943814 3.782970 4.441214 4.807745 24 H 3.892877 4.931070 5.085045 4.564862 5.969627 25 N 3.058502 3.936692 4.080596 3.589436 4.988132 26 H 2.380435 3.727794 3.766770 3.672621 4.779100 27 C 3.698419 4.004620 3.889183 3.506652 5.063194 28 H 4.573334 4.581215 4.587854 3.858088 5.568660 29 H 3.266674 3.140814 2.919414 2.666853 4.168363 30 H 4.251698 4.756248 4.429282 4.394664 5.824994 16 17 18 19 20 16 O 0.000000 17 H 1.586922 0.000000 18 C 4.794023 3.248465 0.000000 19 H 5.501696 4.038515 1.087886 0.000000 20 H 5.144715 3.637299 1.093269 1.776070 0.000000 21 H 5.084239 3.507600 1.089947 1.793787 1.764047 22 O 2.590556 1.008633 2.352001 3.251865 2.753062 23 O 3.394087 2.366268 2.394549 2.553403 2.974153 24 H 4.514718 4.257544 5.053790 4.957974 6.036106 25 N 4.005763 3.908689 4.981100 4.917577 5.860833 26 H 3.582346 3.191118 4.030841 3.997427 4.872137 27 C 5.157607 5.135105 5.865753 5.586135 6.692730 28 H 5.764877 5.923503 6.855927 6.593083 7.718286 29 H 5.014946 5.144082 6.056963 5.818808 6.750017 30 H 5.906902 5.628666 5.736459 5.262881 6.580320 21 22 23 24 25 21 H 0.000000 22 O 2.532120 0.000000 23 O 3.194371 2.235367 0.000000 24 H 5.244238 4.490590 3.582226 0.000000 25 N 5.354705 4.275893 3.104884 1.013568 0.000000 26 H 4.498312 3.448167 2.092564 1.628574 1.016306 27 C 6.381863 5.484283 3.868307 2.046025 1.463447 28 H 7.293178 6.342491 4.896070 2.414849 2.097030 29 H 6.711035 5.582937 3.834973 2.939231 2.093116 30 H 6.272992 5.801546 3.988994 2.448463 2.158068 26 27 28 29 30 26 H 0.000000 27 C 2.049589 0.000000 28 H 2.945539 1.092304 0.000000 29 H 2.397496 1.092258 1.761373 0.000000 30 H 2.463087 1.096941 1.775376 1.772644 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8357314 0.5343224 0.4140064 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 797.6739300377 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 797.6544525002 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.79D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000126 -0.001896 0.000263 Rot= 1.000000 0.000231 -0.000029 -0.000055 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15952908. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 2302. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2302 2008. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 2302. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1883 1438. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.940993238 A.U. after 13 cycles NFock= 13 Conv=0.85D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000023460 -0.000033844 0.000029470 2 8 0.000010226 -0.000002114 -0.000047158 3 1 -0.000064257 0.000014081 -0.000009456 4 1 0.000008641 0.000014921 0.000009494 5 6 -0.000135302 -0.000008783 -0.000001983 6 1 0.000033704 -0.000095555 0.000233699 7 1 -0.000011738 0.000212317 -0.000053004 8 1 0.000134667 -0.000241634 -0.000119511 9 6 -0.000019581 -0.000022194 -0.000010904 10 7 -0.000009767 0.000009602 -0.000029370 11 1 0.000001324 0.000005533 -0.000028146 12 6 -0.000006664 0.000068510 -0.000089813 13 1 -0.000017679 0.000112171 -0.000125020 14 1 0.000013814 0.000014027 -0.000117396 15 1 -0.000004858 0.000116701 -0.000051391 16 8 -0.000007581 -0.000074059 0.000077068 17 1 0.000018917 -0.000083283 0.000053981 18 6 0.000034130 -0.000012138 -0.000019573 19 1 -0.000015806 -0.000030816 0.000037700 20 1 0.000028851 -0.000004669 -0.000119613 21 1 -0.000015429 0.000110812 -0.000004178 22 8 0.000031199 -0.000039496 0.000088242 23 8 0.000013181 -0.000018268 -0.000083649 24 1 -0.000074307 0.000064283 0.000022033 25 7 -0.000030858 0.000044183 0.000037246 26 1 -0.000058733 0.000014249 -0.000070469 27 6 0.000016440 -0.000016128 0.000063731 28 1 0.000054057 0.000022809 0.000162942 29 1 0.000018085 -0.000059131 0.000069888 30 1 0.000031863 -0.000082086 0.000095140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241634 RMS 0.000071580 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 = 0.09986 NET REACTION COORDINATE UP TO THIS POINT = 5.39379 # 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 6 0 -1.254834 -1.519491 -0.023036 2 8 0 -2.139481 0.790568 -1.717683 3 1 0 -1.274595 1.167965 -1.440929 4 1 0 -1.892250 0.005135 -2.208387 5 6 0 -2.717755 -1.855877 -0.117432 6 1 0 -2.869561 -2.504563 -0.977437 7 1 0 -3.054538 -2.367654 0.787839 8 1 0 -3.298047 -0.940582 -0.242521 9 6 0 2.659447 -0.979734 0.023876 10 7 0 -0.861317 -0.709979 0.967131 11 1 0 0.123120 -0.451617 0.950230 12 6 0 -1.754935 0.052349 1.816634 13 1 0 -1.160324 0.544900 2.585276 14 1 0 -2.294697 0.811923 1.242682 15 1 0 -2.477836 -0.596201 2.315852 16 8 0 -0.443898 -2.000949 -0.830038 17 1 0 1.135940 -1.882327 -0.732079 18 6 0 4.157814 -1.038369 0.108791 19 1 0 4.545958 -0.098238 0.494719 20 1 0 4.434017 -1.846274 0.791579 21 1 0 4.588194 -1.265319 -0.866639 22 8 0 2.143624 -1.923150 -0.722645 23 8 0 1.997032 -0.139893 0.617304 24 1 0 0.799948 2.249601 -1.770206 25 7 0 0.302903 1.943063 -0.941749 26 1 0 0.917255 1.295666 -0.455546 27 6 0 -0.000077 3.090469 -0.085326 28 1 0 -0.676406 3.767875 -0.611488 29 1 0 -0.517601 2.741038 0.810853 30 1 0 0.882901 3.659664 0.230373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.998467 0.000000 3 H 3.038623 0.983386 0.000000 4 H 2.739807 0.958551 1.524028 0.000000 5 C 1.504063 3.146248 3.602496 2.918375 0.000000 6 H 2.118630 3.455267 4.030658 2.961243 1.087863 7 H 2.148449 4.133925 4.542708 3.994797 1.093093 8 H 2.134954 2.552501 3.158561 2.595241 1.090940 9 C 3.951599 5.403397 4.715395 5.164388 5.449944 10 N 1.338131 3.330701 3.081595 3.414400 2.436334 11 H 1.996587 3.712162 3.208473 3.774547 3.344013 12 C 2.470863 3.631011 3.476643 4.027639 2.882527 13 H 3.327752 4.419792 4.075733 4.879167 3.936237 14 H 2.849359 2.964509 2.892947 3.566897 3.024244 15 H 2.796175 4.278671 4.321282 4.601441 2.750495 16 O 1.241238 3.384595 3.332456 2.832303 2.387316 17 H 2.519958 4.340987 3.951890 3.861597 3.902493 18 C 5.435588 6.807124 6.064702 6.562125 6.927695 19 H 5.994766 7.097872 6.263294 6.983408 7.498371 20 H 5.756163 7.514000 6.830665 7.242179 7.209316 21 H 5.909081 7.086082 6.373616 6.738731 7.367968 22 O 3.493123 5.167141 4.664241 4.713171 4.899368 23 O 3.589980 4.840316 4.080486 4.809582 5.070863 24 H 4.634737 3.282038 2.362645 3.532359 5.653392 25 N 3.906387 2.809903 1.827145 3.190397 4.922989 26 H 3.581919 3.345407 2.406553 3.554046 4.822846 27 C 4.778078 3.539941 2.675459 4.196069 5.643859 28 H 5.351363 3.496943 2.793803 4.264572 6.003148 29 H 4.403520 3.581665 2.849232 4.300074 5.180156 30 H 5.608722 4.600155 3.695484 5.196595 6.595975 6 7 8 9 10 6 H 0.000000 7 H 1.780213 0.000000 8 H 1.780376 1.776927 0.000000 9 C 5.822170 5.929551 5.963575 0.000000 10 N 3.321885 2.755040 2.730218 3.654897 0.000000 11 H 4.109334 3.714173 3.655971 2.751362 1.017916 12 C 3.948040 2.933223 2.758120 4.875032 1.449604 13 H 4.991357 3.911751 3.843560 4.845197 2.069426 14 H 4.032180 3.300598 2.506754 5.407315 2.108719 15 H 3.826362 2.409452 2.708619 5.638433 2.108347 16 O 2.481772 3.093127 3.100922 3.376803 2.251812 17 H 4.060962 4.483948 4.559253 1.925413 2.872411 18 C 7.260415 7.365197 7.464774 1.501917 5.102574 19 H 7.933951 7.937488 7.923477 2.134867 5.462236 20 H 7.543541 7.506684 7.853308 2.118811 5.418721 21 H 7.560827 7.897074 7.917561 2.143511 5.776528 22 O 5.053215 5.431393 5.550472 1.308969 3.654694 23 O 5.640797 5.523618 5.423860 1.223227 2.935564 24 H 6.057710 6.536030 5.413377 4.135827 4.360267 25 N 5.463257 5.731157 4.665958 3.876657 3.469562 26 H 5.390185 5.544462 4.776501 2.905602 3.034789 27 C 6.350920 6.315318 5.210632 4.863285 4.036435 28 H 6.654872 6.727431 5.401731 5.837070 4.751569 29 H 6.020467 5.703973 4.732314 4.955513 3.471611 30 H 7.316930 7.220993 6.234277 4.972199 4.762236 11 12 13 14 15 11 H 0.000000 12 C 2.128785 0.000000 13 H 2.305136 1.089486 0.000000 14 H 2.743702 1.094403 1.777825 0.000000 15 H 2.941224 1.091980 1.763671 1.779901 0.000000 16 O 2.427200 3.597182 4.319605 3.953970 4.000856 17 H 2.429589 4.312315 4.708408 4.788312 4.899324 18 C 4.163059 6.250359 6.076374 6.807657 7.007031 19 H 4.460254 6.439828 6.111115 6.941355 7.273113 20 H 4.533660 6.554283 6.342848 7.248799 7.187475 21 H 4.888763 7.012238 6.945363 7.492553 7.778479 22 O 3.007716 5.054630 5.286746 5.571519 5.687807 23 O 1.928615 3.943679 3.782956 4.440269 4.808089 24 H 3.892999 4.921459 5.071380 4.552059 5.961403 25 N 3.057188 3.926598 4.066424 3.577533 4.979190 26 H 2.379045 3.721457 3.758536 3.665327 4.773516 27 C 3.692414 3.990884 3.867584 3.495805 5.049404 28 H 4.569717 4.567728 4.565199 3.846357 5.555144 29 H 3.259293 3.125962 2.895633 2.658200 4.152674 30 H 4.242415 4.742059 4.407050 4.385376 5.810005 16 17 18 19 20 16 O 0.000000 17 H 1.587311 0.000000 18 C 4.794134 3.248239 0.000000 19 H 5.502178 4.039336 1.087862 0.000000 20 H 5.142725 3.633201 1.093251 1.776594 0.000000 21 H 5.085710 3.509539 1.090044 1.793644 1.763792 22 O 2.590918 1.008555 2.351826 3.253228 2.746759 23 O 3.393593 2.366092 2.394750 2.552213 2.980101 24 H 4.527499 4.273574 5.061288 4.967376 6.045278 25 N 4.015647 3.920653 4.985269 4.922790 5.867674 26 H 3.586176 3.197489 4.033289 4.001682 4.877983 27 C 5.164699 5.141744 5.862853 5.583076 6.693398 28 H 5.777643 5.934975 6.854814 6.591177 7.720342 29 H 5.018406 5.146877 6.052795 5.813868 6.749987 30 H 5.909942 5.630631 5.728119 5.254492 6.575768 21 22 23 24 25 21 H 0.000000 22 O 2.535626 0.000000 23 O 3.191049 2.235387 0.000000 24 H 5.246132 4.507183 3.583699 0.000000 25 N 5.353790 4.287640 3.104742 1.013587 0.000000 26 H 4.494823 3.454866 2.092309 1.628521 1.016338 27 C 6.374604 5.489809 3.862302 2.045952 1.463489 28 H 7.287946 6.352376 4.891610 2.414002 2.097155 29 H 6.703285 5.584656 3.828917 2.939271 2.093229 30 H 6.260039 5.802195 3.978396 2.448974 2.158005 26 27 28 29 30 26 H 0.000000 27 C 2.049361 0.000000 28 H 2.945486 1.092312 0.000000 29 H 2.398266 1.092277 1.761439 0.000000 30 H 2.461737 1.096950 1.775353 1.772636 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8352788 0.5344886 0.4135261 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 797.5620468254 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 797.5425568537 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.78D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000139 -0.001633 -0.000034 Rot= 1.000000 0.000252 0.000015 -0.000028 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15842412. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2295. Iteration 1 A*A^-1 deviation from orthogonality is 3.84D-15 for 2295 2004. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2295. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2179 1326. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.941047870 A.U. after 14 cycles NFock= 14 Conv=0.36D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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= 2.2705, EpsInf= 2.2374) 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845792836. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 1.15D-01 6.05D-02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 1.91D-02 5.55D-02. 87 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 4.42D-04 3.52D-03. 87 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.71D-06 3.69D-04. 87 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.53D-08 2.25D-05. 87 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.87D-10 1.44D-06. 80 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 7.82D-13 7.05D-08. 13 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.24D-15 6.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 615 with 93 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. D2PCM: C-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 6 0.000035502 -0.000034323 0.000008298 2 8 -0.000015141 -0.000064376 0.000002912 3 1 -0.000042293 0.000021933 -0.000016659 4 1 0.000014668 0.000014041 0.000000834 5 6 -0.000022658 -0.000120869 0.000034528 6 1 0.000033619 -0.000102183 0.000165340 7 1 -0.000021071 0.000112258 0.000040477 8 1 0.000035448 0.000008205 -0.000175563 9 6 -0.000032215 -0.000023007 -0.000011442 10 7 -0.000014837 0.000011824 -0.000037692 11 1 -0.000001742 0.000014022 -0.000031796 12 6 -0.000008928 0.000071527 -0.000083702 13 1 -0.000017248 0.000106697 -0.000121745 14 1 0.000011278 0.000019115 -0.000137130 15 1 -0.000003532 0.000114608 -0.000052705 16 8 -0.000011025 -0.000056777 0.000084820 17 1 0.000014201 -0.000075895 0.000050727 18 6 0.000040014 -0.000019864 -0.000019662 19 1 -0.000018568 -0.000037971 0.000031813 20 1 0.000024178 0.000009305 -0.000126506 21 1 -0.000023353 0.000111315 0.000008574 22 8 0.000035399 -0.000018297 0.000096897 23 8 0.000019491 -0.000033085 -0.000088527 24 1 -0.000072152 0.000063279 0.000031940 25 7 -0.000018141 0.000044829 0.000044689 26 1 -0.000057967 0.000024605 -0.000074954 27 6 0.000014177 -0.000020078 0.000058823 28 1 0.000055290 0.000006404 0.000167514 29 1 0.000022628 -0.000064687 0.000060312 30 1 0.000024977 -0.000082554 0.000089584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175563 RMS 0.000062175 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 = 0.09979 NET REACTION COORDINATE UP TO THIS POINT = 5.49358 # 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 6 0 -1.254134 -1.523336 -0.021224 2 8 0 -2.141224 0.787994 -1.717839 3 1 0 -1.278174 1.169496 -1.440913 4 1 0 -1.890257 0.003956 -2.208873 5 6 0 -2.717199 -1.859062 -0.115679 6 1 0 -2.867108 -2.519302 -0.967159 7 1 0 -3.058732 -2.357047 0.795466 8 1 0 -3.294419 -0.943747 -0.256189 9 6 0 2.659887 -0.981203 0.023312 10 7 0 -0.861319 -0.708655 0.964998 11 1 0 0.123108 -0.450355 0.947240 12 6 0 -1.755681 0.059557 1.808390 13 1 0 -1.161755 0.557010 2.574397 14 1 0 -2.294535 0.815253 1.228508 15 1 0 -2.479243 -0.585444 2.311215 16 8 0 -0.442592 -2.009069 -0.825008 17 1 0 1.137245 -1.889810 -0.726941 18 6 0 4.158421 -1.037191 0.106934 19 1 0 4.544935 -0.098997 0.498987 20 1 0 4.437443 -1.849896 0.782681 21 1 0 4.587956 -1.255727 -0.870812 22 8 0 2.144934 -1.929862 -0.717109 23 8 0 1.996648 -0.138632 0.611858 24 1 0 0.793782 2.256459 -1.769399 25 7 0 0.299018 1.945657 -0.941174 26 1 0 0.914269 1.294714 -0.460899 27 6 0 0.001301 3.088400 -0.076740 28 1 0 -0.674009 3.771300 -0.596968 29 1 0 -0.515307 2.734768 0.818302 30 1 0 0.886742 3.652772 0.240637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.001279 0.000000 3 H 3.044247 0.983406 0.000000 4 H 2.742823 0.958548 1.524104 0.000000 5 C 1.504058 3.147311 3.605440 2.921665 0.000000 6 H 2.118589 3.468232 4.044302 2.977065 1.087845 7 H 2.149100 4.129141 4.539635 3.995712 1.093078 8 H 2.133986 2.542677 3.151922 2.585108 1.091204 9 C 3.951639 5.404843 4.719935 5.163041 5.450046 10 N 1.338150 3.328022 3.080525 3.411742 2.436307 11 H 1.996499 3.709899 3.207925 3.771085 3.343890 12 C 2.470747 3.621265 3.466692 4.019901 2.882301 13 H 3.327705 4.408628 4.063423 4.869933 3.936155 14 H 2.848379 2.950459 2.878243 3.554888 3.022820 15 H 2.796570 4.270113 4.312869 4.596247 2.751098 16 O 1.241211 3.392058 3.343772 2.839557 2.387360 17 H 2.520125 4.347513 3.962746 3.866295 3.902732 18 C 5.435854 6.807835 6.068102 6.559989 6.928144 19 H 5.994044 7.099704 6.267447 6.982464 7.497615 20 H 5.757339 7.515978 6.835889 7.240577 7.210828 21 H 5.909605 7.083509 6.373241 6.733828 7.368821 22 O 3.493305 5.172943 4.674139 4.716754 4.899700 23 O 3.589678 4.838193 4.080384 4.804673 5.070458 24 H 4.640790 3.282271 2.362709 3.531427 5.656791 25 N 3.910563 2.810368 1.827484 3.189073 4.924925 26 H 3.582833 3.342558 2.404769 3.547793 4.822140 27 C 4.779886 3.546193 2.679592 4.199735 5.645275 28 H 5.357350 3.508445 2.801186 4.274387 6.008930 29 H 4.402513 3.586858 2.852384 4.302512 5.179181 30 H 5.607497 4.605557 3.698801 5.198623 6.595124 6 7 8 9 10 6 H 0.000000 7 H 1.780419 0.000000 8 H 1.780575 1.777341 0.000000 9 C 5.821894 5.932265 5.960980 0.000000 10 N 3.321876 2.752192 2.732498 3.655126 0.000000 11 H 4.109362 3.712495 3.656661 2.751488 1.017905 12 C 3.948348 2.926420 2.763480 4.875133 1.449602 13 H 4.991446 3.905745 3.848732 4.845521 2.069380 14 H 4.033366 3.291657 2.509616 5.406111 2.108516 15 H 3.825961 2.402474 2.717435 5.639306 2.108354 16 O 2.481697 3.096969 3.096996 3.376615 2.251784 17 H 4.060640 4.488012 4.555907 1.925327 2.872636 18 C 7.260053 7.369083 7.462266 1.501909 5.103136 19 H 7.933841 7.937408 7.920818 2.134938 5.460442 20 H 7.540988 7.513322 7.853792 2.119192 5.423333 21 H 7.562002 7.903241 7.912454 2.142959 5.776165 22 O 5.052774 5.435854 5.547200 1.308951 3.654912 23 O 5.640656 5.523762 5.421910 1.223191 2.935577 24 H 6.070716 6.534893 5.407819 4.144709 4.359838 25 N 5.473653 5.727448 4.661614 3.882067 3.467744 26 H 5.394610 5.540627 4.771338 2.908855 3.033049 27 C 6.361362 6.306936 5.210775 4.862074 4.030752 28 H 6.672210 6.721786 5.405030 5.838313 4.748139 29 H 6.026946 5.691758 4.733864 4.952000 3.463872 30 H 7.324251 7.210584 6.233533 4.966387 4.754205 11 12 13 14 15 11 H 0.000000 12 C 2.128718 0.000000 13 H 2.305059 1.089483 0.000000 14 H 2.743332 1.094396 1.778004 0.000000 15 H 2.941243 1.091971 1.763587 1.779978 0.000000 16 O 2.427029 3.596972 4.319480 3.952646 4.001319 17 H 2.429688 4.312419 4.708626 4.787301 4.900075 18 C 4.163440 6.250953 6.077345 6.806622 7.008673 19 H 4.458355 6.437192 6.107699 6.938761 7.270479 20 H 4.538643 6.561469 6.352516 7.254054 7.195540 21 H 4.887617 7.010694 6.943677 7.487641 7.779451 22 O 3.007785 5.054773 5.287034 5.570454 5.688691 23 O 1.928679 3.943469 3.782987 4.438964 4.808436 24 H 3.893170 4.911895 5.057748 4.538967 5.953193 25 N 3.055802 3.916537 4.052337 3.565368 4.970235 26 H 2.377826 3.715363 3.750614 3.657923 4.768179 27 C 3.685941 3.976757 3.845668 3.484499 5.035132 28 H 4.565342 4.553328 4.541708 3.833625 5.540543 29 H 3.251031 3.110555 2.871305 2.649238 4.136380 30 H 4.232975 4.727732 4.384806 4.375835 5.794793 16 17 18 19 20 16 O 0.000000 17 H 1.587363 0.000000 18 C 4.793994 3.248047 0.000000 19 H 5.502432 4.040082 1.087799 0.000000 20 H 5.140500 3.629306 1.093150 1.776987 0.000000 21 H 5.086849 3.511434 1.090067 1.793384 1.763443 22 O 2.590985 1.008533 2.351603 3.254376 2.740687 23 O 3.393083 2.365920 2.394915 2.551093 2.985814 24 H 4.540399 4.289083 5.068486 4.976434 6.054051 25 N 4.025337 3.931835 4.989079 4.927727 5.874050 26 H 3.590074 3.203387 4.035435 4.005690 4.883423 27 C 5.171184 5.147398 5.859683 5.579927 6.693634 28 H 5.789493 5.945225 6.853426 6.589211 7.721931 29 H 5.020931 5.148341 6.047929 5.808462 6.749084 30 H 5.912629 5.631978 5.719923 5.246418 6.571199 21 22 23 24 25 21 H 0.000000 22 O 2.538984 0.000000 23 O 3.187646 2.235317 0.000000 24 H 5.247729 4.523075 3.585210 0.000000 25 N 5.352457 4.298518 3.104532 1.013581 0.000000 26 H 4.490963 3.460934 2.092088 1.628386 1.016329 27 C 6.367055 5.494378 3.856076 2.045787 1.463470 28 H 7.282463 6.361141 4.886844 2.413244 2.097196 29 H 6.694807 5.585081 3.822167 2.939165 2.093222 30 H 6.247213 5.802252 3.967927 2.449199 2.157855 26 27 28 29 30 26 H 0.000000 27 C 2.049000 0.000000 28 H 2.945271 1.092260 0.000000 29 H 2.398708 1.092264 1.761413 0.000000 30 H 2.460356 1.096928 1.775267 1.772617 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8352904 0.5348028 0.4131403 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 797.5552062562 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 797.5356968462 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.78D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000146 -0.001832 0.000380 Rot= 1.000000 0.000256 -0.000036 -0.000060 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15787308. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 2270 1729. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2292 2290. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.941100739 A.U. after 13 cycles NFock= 13 Conv=0.97D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000017973 -0.000037140 0.000024401 2 8 -0.000007339 -0.000026265 -0.000005107 3 1 -0.000039134 0.000010970 -0.000001244 4 1 0.000017674 -0.000005473 0.000003483 5 6 -0.000049837 -0.000042062 0.000017935 6 1 0.000025919 -0.000104430 0.000151143 7 1 -0.000021541 0.000134862 0.000009607 8 1 0.000066267 -0.000094836 -0.000122244 9 6 -0.000010081 -0.000015835 -0.000007356 10 7 -0.000008715 0.000008470 -0.000020914 11 1 -0.000000726 0.000010661 -0.000028435 12 6 -0.000010151 0.000070568 -0.000086773 13 1 -0.000017652 0.000117868 -0.000117593 14 1 0.000004983 0.000017096 -0.000135155 15 1 -0.000011488 0.000113987 -0.000052181 16 8 0.000002206 -0.000072968 0.000064014 17 1 0.000013153 -0.000073252 0.000050718 18 6 0.000019202 0.000000539 -0.000019747 19 1 -0.000012688 -0.000018995 0.000036797 20 1 0.000028568 -0.000017183 -0.000101442 21 1 -0.000011043 0.000100433 -0.000021120 22 8 0.000020782 -0.000045212 0.000069260 23 8 0.000005535 -0.000005053 -0.000066300 24 1 -0.000065699 0.000065348 0.000016232 25 7 -0.000027762 0.000032035 0.000020295 26 1 -0.000037475 0.000004606 -0.000062328 27 6 0.000013571 -0.000024677 0.000070292 28 1 0.000033075 0.000017758 0.000152701 29 1 0.000031843 -0.000048026 0.000065203 30 1 0.000030583 -0.000073792 0.000095857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152701 RMS 0.000056966 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 = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 5.59348 # 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 6 0 -1.253490 -1.527441 -0.019241 2 8 0 -2.142680 0.785803 -1.718107 3 1 0 -1.281403 1.170912 -1.440547 4 1 0 -1.888223 0.002591 -2.208697 5 6 0 -2.716695 -1.862410 -0.113962 6 1 0 -2.864849 -2.533658 -0.957198 7 1 0 -3.062839 -2.347087 0.802651 8 1 0 -3.291088 -0.947423 -0.268913 9 6 0 2.660298 -0.982579 0.022739 10 7 0 -0.861443 -0.707610 0.963083 11 1 0 0.122979 -0.449369 0.944514 12 6 0 -1.756711 0.066892 1.799832 13 1 0 -1.163598 0.569816 2.562932 14 1 0 -2.294691 0.818270 1.213517 15 1 0 -2.480938 -0.574325 2.306551 16 8 0 -0.441293 -2.017609 -0.819666 17 1 0 1.138534 -1.897352 -0.721695 18 6 0 4.159004 -1.035877 0.104992 19 1 0 4.543911 -0.099636 0.503208 20 1 0 4.440854 -1.853437 0.773666 21 1 0 4.587665 -1.245970 -0.875109 22 8 0 2.146231 -1.936471 -0.711632 23 8 0 1.996212 -0.137365 0.606509 24 1 0 0.787426 2.263172 -1.768697 25 7 0 0.295323 1.948182 -0.940441 26 1 0 0.911740 1.293873 -0.466172 27 6 0 0.002946 3.086438 -0.068193 28 1 0 -0.671726 3.774523 -0.582410 29 1 0 -0.512298 2.728904 0.826063 30 1 0 0.890841 3.646244 0.250424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.004647 0.000000 3 H 3.049918 0.983436 0.000000 4 H 2.745469 0.958565 1.524224 0.000000 5 C 1.504043 3.148937 3.608453 2.924468 0.000000 6 H 2.118658 3.481283 4.057680 2.992091 1.087920 7 H 2.149667 4.125035 4.536713 3.996114 1.093118 8 H 2.133205 2.534379 3.146253 2.575524 1.091392 9 C 3.951756 5.406136 4.723953 5.161289 5.450215 10 N 1.338202 3.325752 3.079391 3.408643 2.436298 11 H 1.996429 3.707885 3.207198 3.767219 3.343772 12 C 2.470659 3.611329 3.456130 4.011201 2.882080 13 H 3.327790 4.396879 4.050067 4.859554 3.936190 14 H 2.847130 2.935742 2.862720 3.541482 3.020982 15 H 2.797207 4.261717 4.304124 4.590382 2.752022 16 O 1.241213 3.400152 3.355286 2.846792 2.387376 17 H 2.520329 4.354138 3.973297 3.870687 3.902993 18 C 5.436190 6.808335 6.070967 6.557478 6.928661 19 H 5.993450 7.101319 6.271105 6.981205 7.496978 20 H 5.758517 7.517808 6.840588 7.238545 7.212383 21 H 5.910231 7.080698 6.372362 6.728632 7.369738 22 O 3.493538 5.178660 4.683569 4.719956 4.900076 23 O 3.589490 4.835959 4.079803 4.799355 5.070144 24 H 4.647009 3.281875 2.362365 3.530287 5.660164 25 N 3.915020 2.810648 1.827654 3.187737 4.927061 26 H 3.584380 3.339903 2.402998 3.541693 4.822003 27 C 4.782145 3.552302 2.683682 4.203378 5.647091 28 H 5.363434 3.519369 2.808362 4.283940 6.014678 29 H 4.402315 3.592574 2.855939 4.305313 5.179110 30 H 5.606951 4.610801 3.702067 5.200642 6.594874 6 7 8 9 10 6 H 0.000000 7 H 1.780752 0.000000 8 H 1.780887 1.777471 0.000000 9 C 5.821801 5.935018 5.958632 0.000000 10 N 3.321982 2.749502 2.734684 3.655478 0.000000 11 H 4.109487 3.710916 3.657365 2.751721 1.017900 12 C 3.948676 2.920211 2.768186 4.875389 1.449658 13 H 4.991705 3.900516 3.853255 4.846101 2.069452 14 H 4.033919 3.283039 2.511589 5.404898 2.108370 15 H 3.826020 2.396457 2.725538 5.640459 2.108420 16 O 2.481702 3.100480 3.093535 3.376506 2.251848 17 H 4.060471 4.491930 4.552904 1.925294 2.872956 18 C 7.259897 7.372992 7.459993 1.501907 5.103819 19 H 7.933913 7.937465 7.918467 2.135050 5.458844 20 H 7.538692 7.519969 7.854346 2.119591 5.427997 21 H 7.563389 7.909333 7.907677 2.142487 5.775948 22 O 5.052510 5.440226 5.544245 1.308997 3.655253 23 O 5.640684 5.524069 5.420157 1.223186 2.935731 24 H 6.083357 6.533825 5.402922 4.153528 4.359695 25 N 5.483964 5.724068 4.658092 3.887182 3.466229 26 H 5.399419 5.537488 4.767188 2.911825 3.031976 27 C 6.371818 6.299254 5.211812 4.860729 4.025605 28 H 6.689051 6.716392 5.408892 5.839401 4.744898 29 H 6.033994 5.680800 4.736669 4.948313 3.456921 30 H 7.331763 7.201149 6.233781 4.960728 4.747044 11 12 13 14 15 11 H 0.000000 12 C 2.128693 0.000000 13 H 2.305059 1.089512 0.000000 14 H 2.743064 1.094420 1.778207 0.000000 15 H 2.941283 1.091983 1.763568 1.780093 0.000000 16 O 2.426954 3.596837 4.319544 3.951091 4.002056 17 H 2.429868 4.312633 4.709088 4.786092 4.901148 18 C 4.163926 6.251741 6.078636 6.805649 7.010615 19 H 4.456647 6.434812 6.104612 6.936394 7.268141 20 H 4.543637 6.568904 6.362665 7.259411 7.203962 21 H 4.886617 7.009282 6.942207 7.482664 7.780696 22 O 3.007962 5.055084 5.287647 5.569253 5.689952 23 O 1.928884 3.943371 3.783133 4.437741 4.808945 24 H 3.893698 4.902110 5.043508 4.525571 5.944850 25 N 3.054670 3.906301 4.037569 3.553084 4.961211 26 H 2.377198 3.709567 3.742560 3.650856 4.763236 27 C 3.679934 3.962773 3.823222 3.473687 5.020983 28 H 4.561175 4.538590 4.517218 3.820838 5.525560 29 H 3.243305 3.095658 2.846501 2.641509 4.120523 30 H 4.224384 4.714017 4.362663 4.367219 5.780117 16 17 18 19 20 16 O 0.000000 17 H 1.587423 0.000000 18 C 4.793904 3.247889 0.000000 19 H 5.502806 4.040886 1.087786 0.000000 20 H 5.138191 3.625375 1.093146 1.777523 0.000000 21 H 5.088115 3.513451 1.090178 1.793253 1.763244 22 O 2.591048 1.008506 2.351425 3.255560 2.734648 23 O 3.392745 2.365860 2.395102 2.550071 2.991508 24 H 4.553625 4.304585 5.075625 4.985538 6.062806 25 N 4.035428 3.942966 4.992551 4.932361 5.880127 26 H 3.594658 3.209461 4.037163 4.009268 4.888497 27 C 5.178161 5.153134 5.856303 5.576551 6.693737 28 H 5.801567 5.955384 6.851891 6.587149 7.723428 29 H 5.024226 5.150053 6.042730 5.802596 6.747911 30 H 5.915987 5.633633 5.711768 5.238362 6.566800 21 22 23 24 25 21 H 0.000000 22 O 2.542463 0.000000 23 O 3.184310 2.235348 0.000000 24 H 5.249228 4.538804 3.586830 0.000000 25 N 5.350802 4.309146 3.104124 1.013605 0.000000 26 H 4.486698 3.466892 2.091690 1.628364 1.016377 27 C 6.359286 5.498845 3.849836 2.045701 1.463533 28 H 7.276827 6.369696 4.882037 2.412588 2.097353 29 H 6.686048 5.585517 3.815275 2.939213 2.093398 30 H 6.234348 5.802436 3.957820 2.449578 2.157827 26 27 28 29 30 26 H 0.000000 27 C 2.048800 0.000000 28 H 2.945250 1.092274 0.000000 29 H 2.399389 1.092246 1.761401 0.000000 30 H 2.459186 1.096930 1.775298 1.772476 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8352122 0.5351335 0.4127334 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 797.5301602913 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 797.5106312349 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.78D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000126 -0.001855 0.000413 Rot= 1.000000 0.000261 -0.000028 -0.000057 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15746043. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 2274. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2278 988. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 2274. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2262 1670. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.941151165 A.U. after 13 cycles NFock= 13 Conv=0.96D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000024625 -0.000031492 0.000021621 2 8 0.000000392 -0.000012064 -0.000031434 3 1 -0.000042063 0.000005434 0.000000322 4 1 0.000016785 0.000000610 0.000009932 5 6 -0.000092728 -0.000049499 0.000016931 6 1 0.000025015 -0.000063592 0.000186994 7 1 -0.000004590 0.000150649 -0.000049152 8 1 0.000090775 -0.000165457 -0.000088204 9 6 -0.000024133 -0.000018555 -0.000009879 10 7 -0.000017394 0.000010755 -0.000018483 11 1 -0.000002274 0.000008007 -0.000025518 12 6 -0.000009293 0.000069630 -0.000101125 13 1 -0.000025388 0.000109995 -0.000131254 14 1 0.000010840 -0.000003075 -0.000100145 15 1 -0.000008529 0.000118686 -0.000057417 16 8 -0.000010893 -0.000063646 0.000081464 17 1 0.000013450 -0.000070101 0.000049870 18 6 0.000032727 -0.000012686 -0.000021006 19 1 -0.000015929 -0.000030429 0.000029285 20 1 0.000023004 0.000006552 -0.000114700 21 1 -0.000021189 0.000103227 0.000001538 22 8 0.000027648 -0.000022359 0.000081448 23 8 0.000013137 -0.000022458 -0.000074694 24 1 -0.000068188 0.000059428 0.000026754 25 7 -0.000013073 0.000039327 0.000032992 26 1 -0.000045448 0.000022276 -0.000067257 27 6 0.000015544 -0.000022313 0.000052917 28 1 0.000044260 0.000002819 0.000154185 29 1 0.000035105 -0.000049105 0.000064731 30 1 0.000027807 -0.000070565 0.000079287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186994 RMS 0.000060476 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 = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 5.69343 # 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 6 0 -1.252987 -1.531559 -0.017146 2 8 0 -2.144038 0.784271 -1.720111 3 1 0 -1.284747 1.172508 -1.440756 4 1 0 -1.885876 0.001139 -2.208900 5 6 0 -2.716245 -1.866184 -0.111950 6 1 0 -2.862790 -2.547702 -0.947151 7 1 0 -3.066415 -2.338290 0.809578 8 1 0 -3.288361 -0.952109 -0.280191 9 6 0 2.660646 -0.984032 0.022265 10 7 0 -0.861819 -0.706193 0.960930 11 1 0 0.122644 -0.448173 0.941667 12 6 0 -1.757939 0.074292 1.791206 13 1 0 -1.165551 0.582829 2.551148 14 1 0 -2.295409 0.821247 1.198890 15 1 0 -2.482590 -0.563234 2.301949 16 8 0 -0.440079 -2.026349 -0.813979 17 1 0 1.139833 -1.905057 -0.716181 18 6 0 4.159533 -1.034456 0.102974 19 1 0 4.542772 -0.100227 0.507399 20 1 0 4.444433 -1.856821 0.764357 21 1 0 4.587182 -1.235860 -0.879485 22 8 0 2.147521 -1.943177 -0.705946 23 8 0 1.995658 -0.136275 0.601261 24 1 0 0.780913 2.269956 -1.767932 25 7 0 0.291720 1.950822 -0.939521 26 1 0 0.909424 1.293258 -0.471418 27 6 0 0.004968 3.084575 -0.059519 28 1 0 -0.669405 3.777602 -0.567430 29 1 0 -0.508378 2.723202 0.834272 30 1 0 0.895380 3.639996 0.259718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.009506 0.000000 3 H 3.056085 0.983437 0.000000 4 H 2.748362 0.958572 1.524306 0.000000 5 C 1.504023 3.152541 3.612280 2.928072 0.000000 6 H 2.118707 3.495156 4.071097 3.007152 1.087889 7 H 2.150071 4.123165 4.534760 3.997225 1.093031 8 H 2.132534 2.529399 3.142511 2.568183 1.091401 9 C 3.951945 5.408120 4.728343 5.159411 5.450428 10 N 1.338235 3.324688 3.078389 3.405412 2.436298 11 H 1.996349 3.706997 3.206758 3.763257 3.343674 12 C 2.470601 3.603122 3.446095 4.002820 2.881978 13 H 3.327825 4.386533 4.036983 4.849257 3.936294 14 H 2.846240 2.923157 2.848255 3.528928 3.019552 15 H 2.797816 4.255274 4.295983 4.585013 2.753032 16 O 1.241202 3.409419 3.367343 2.854267 2.387348 17 H 2.520663 4.361670 3.984345 3.875139 3.903324 18 C 5.436628 6.809289 6.074041 6.554707 6.929234 19 H 5.992886 7.103349 6.274961 6.979689 7.496367 20 H 5.759960 7.520366 6.845646 7.236372 7.214105 21 H 5.910892 7.077916 6.371405 6.722944 7.370648 22 O 3.493899 5.185073 4.693389 4.723084 4.900507 23 O 3.589281 4.834590 4.079682 4.793975 5.069841 24 H 4.653334 3.280988 2.361861 3.528987 5.663925 25 N 3.919678 2.811242 1.828184 3.186615 4.929733 26 H 3.586360 3.337953 2.401787 3.535833 4.822527 27 C 4.784657 3.559100 2.688341 4.207459 5.649581 28 H 5.369410 3.530332 2.815645 4.293705 6.020742 29 H 4.402538 3.599959 2.860621 4.309063 5.180007 30 H 5.606881 4.616595 3.705814 5.202955 6.595453 6 7 8 9 10 6 H 0.000000 7 H 1.780846 0.000000 8 H 1.780972 1.777176 0.000000 9 C 5.821785 5.937432 5.956777 0.000000 10 N 3.322019 2.747161 2.736597 3.655960 0.000000 11 H 4.109559 3.709459 3.658120 2.752072 1.017896 12 C 3.948942 2.914833 2.772431 4.875767 1.449671 13 H 4.991888 3.896060 3.857310 4.846658 2.069451 14 H 4.034505 3.275467 2.513648 5.404254 2.108288 15 H 3.826136 2.391411 2.732753 5.641534 2.108476 16 O 2.481748 3.103367 3.090572 3.376422 2.251883 17 H 4.060459 4.495348 4.550505 1.925218 2.873427 18 C 7.259869 7.376557 7.458198 1.501905 5.104686 19 H 7.933990 7.937251 7.916605 2.135149 5.457333 20 H 7.536716 7.526400 7.855297 2.119990 5.433129 21 H 7.564892 7.914912 7.903407 2.141987 5.775749 22 O 5.052410 5.444084 5.541867 1.309026 3.655780 23 O 5.640663 5.524205 5.418801 1.223167 2.935871 24 H 6.095907 6.533102 5.399450 4.162529 4.359210 25 N 5.494335 5.721267 4.656040 3.892328 3.464404 26 H 5.404526 5.535015 4.764414 2.914885 3.030961 27 C 6.382357 6.292550 5.214358 4.859309 4.020268 28 H 6.705565 6.711627 5.414019 5.840389 4.741025 29 H 6.041453 5.671231 4.741123 4.944254 3.449886 30 H 7.339481 7.192918 6.235593 4.955218 4.740127 11 12 13 14 15 11 H 0.000000 12 C 2.128680 0.000000 13 H 2.304961 1.089517 0.000000 14 H 2.743095 1.094374 1.778208 0.000000 15 H 2.941233 1.091978 1.763562 1.780046 0.000000 16 O 2.426848 3.596726 4.319515 3.950025 4.002695 17 H 2.430153 4.312991 4.709546 4.785511 4.902198 18 C 4.164566 6.252674 6.079942 6.805214 7.012513 19 H 4.455018 6.432540 6.101510 6.934550 7.265706 20 H 4.549021 6.576704 6.373103 7.265421 7.212572 21 H 4.885606 7.007828 6.940520 7.478060 7.781749 22 O 3.008287 5.055548 5.288272 5.568668 5.691186 23 O 1.929077 3.943323 3.783176 4.437033 4.809297 24 H 3.894030 4.892257 5.028874 4.512710 5.936442 25 N 3.053298 3.896067 4.022414 3.541466 4.952212 26 H 2.376640 3.704076 3.734454 3.644678 4.758560 27 C 3.673763 3.949029 3.800583 3.463810 5.007094 28 H 4.556521 4.523558 4.492022 3.808387 5.510339 29 H 3.235327 3.081209 2.821477 2.635120 4.105149 30 H 4.216077 4.701043 4.341009 4.359877 5.766154 16 17 18 19 20 16 O 0.000000 17 H 1.587576 0.000000 18 C 4.793859 3.247700 0.000000 19 H 5.503161 4.041603 1.087757 0.000000 20 H 5.135985 3.621423 1.093106 1.778011 0.000000 21 H 5.089451 3.515496 1.090262 1.793065 1.763005 22 O 2.591189 1.008461 2.351238 3.256670 2.728563 23 O 3.392359 2.365731 2.395282 2.549097 2.997228 24 H 4.567174 4.320386 5.082765 4.994645 6.071586 25 N 4.045884 3.954362 4.995864 4.936782 5.886117 26 H 3.599764 3.215932 4.038736 4.012617 4.893509 27 C 5.185444 5.159027 5.852627 5.572793 6.693656 28 H 5.813710 5.965575 6.850109 6.584800 7.724747 29 H 5.027885 5.151823 6.036901 5.795921 6.746246 30 H 5.919775 5.635579 5.703487 5.230112 6.562426 21 22 23 24 25 21 H 0.000000 22 O 2.546048 0.000000 23 O 3.180832 2.235340 0.000000 24 H 5.250501 4.554769 3.588681 0.000000 25 N 5.348788 4.319929 3.103770 1.013618 0.000000 26 H 4.482059 3.473097 2.091438 1.628312 1.016400 27 C 6.350999 5.503335 3.843612 2.045573 1.463566 28 H 7.270755 6.378211 4.877175 2.411975 2.097460 29 H 6.676515 5.585800 3.808031 2.939246 2.093578 30 H 6.221025 5.802774 3.948099 2.449791 2.157750 26 27 28 29 30 26 H 0.000000 27 C 2.048541 0.000000 28 H 2.945146 1.092263 0.000000 29 H 2.399943 1.092235 1.761380 0.000000 30 H 2.458035 1.096922 1.775292 1.772332 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8349179 0.5354255 0.4122945 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 797.4696553855 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 797.4501097778 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.77D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000169 -0.001786 0.000278 Rot= 1.000000 0.000280 -0.000001 -0.000044 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15801075. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 2288 1746. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 2283. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2287 1772. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.941198899 A.U. after 14 cycles NFock= 14 Conv=0.37D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000027787 -0.000029656 0.000019158 2 8 0.000002252 -0.000013577 -0.000018108 3 1 -0.000038400 0.000006699 -0.000004802 4 1 0.000018848 0.000002272 0.000006589 5 6 -0.000072212 -0.000053854 0.000016640 6 1 0.000022846 -0.000064206 0.000166406 7 1 -0.000005170 0.000121204 -0.000032204 8 1 0.000069869 -0.000135776 -0.000077315 9 6 -0.000024693 -0.000019593 -0.000010117 10 7 -0.000018882 0.000012197 -0.000028830 11 1 -0.000003404 0.000010821 -0.000025534 12 6 -0.000013657 0.000067237 -0.000081800 13 1 -0.000024275 0.000099642 -0.000124442 14 1 0.000005789 -0.000002610 -0.000120477 15 1 -0.000005472 0.000107781 -0.000050257 16 8 -0.000014817 -0.000054554 0.000084158 17 1 0.000012051 -0.000065460 0.000048079 18 6 0.000033938 -0.000015188 -0.000021942 19 1 -0.000016552 -0.000030821 0.000025513 20 1 0.000021577 0.000013285 -0.000114561 21 1 -0.000024946 0.000101499 0.000006999 22 8 0.000027453 -0.000018236 0.000080208 23 8 0.000012182 -0.000023513 -0.000070053 24 1 -0.000066760 0.000056187 0.000028039 25 7 -0.000012722 0.000035896 0.000040099 26 1 -0.000044438 0.000025667 -0.000065084 27 6 0.000015951 -0.000020187 0.000050569 28 1 0.000044050 -0.000000073 0.000148993 29 1 0.000041087 -0.000051386 0.000055641 30 1 0.000030718 -0.000061698 0.000068436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166406 RMS 0.000055854 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 = 0.09987 NET REACTION COORDINATE UP TO THIS POINT = 5.79329 # 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 6 0 -1.252527 -1.535712 -0.015030 2 8 0 -2.145296 0.782820 -1.721522 3 1 0 -1.287908 1.174187 -1.440683 4 1 0 -1.883548 0.000008 -2.208937 5 6 0 -2.715782 -1.870308 -0.109739 6 1 0 -2.860834 -2.561395 -0.937255 7 1 0 -3.069465 -2.330682 0.816278 8 1 0 -3.286016 -0.957391 -0.290254 9 6 0 2.660915 -0.985462 0.021855 10 7 0 -0.862314 -0.704687 0.958657 11 1 0 0.122157 -0.446771 0.938686 12 6 0 -1.759450 0.081732 1.782265 13 1 0 -1.167867 0.596229 2.538838 14 1 0 -2.296585 0.823817 1.183570 15 1 0 -2.484285 -0.552160 2.297262 16 8 0 -0.438884 -2.035097 -0.808216 17 1 0 1.141053 -1.912710 -0.710557 18 6 0 4.159987 -1.032919 0.100866 19 1 0 4.541548 -0.100729 0.511458 20 1 0 4.448103 -1.860007 0.754848 21 1 0 4.586476 -1.225526 -0.883947 22 8 0 2.148741 -1.949817 -0.700158 23 8 0 1.995022 -0.135229 0.596121 24 1 0 0.774429 2.276730 -1.767182 25 7 0 0.288294 1.953514 -0.938539 26 1 0 0.907333 1.292784 -0.476660 27 6 0 0.007297 3.082769 -0.050882 28 1 0 -0.667104 3.780485 -0.552269 29 1 0 -0.503720 2.717492 0.842632 30 1 0 0.900228 3.634035 0.268495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.014090 0.000000 3 H 3.062236 0.983439 0.000000 4 H 2.751336 0.958582 1.524367 0.000000 5 C 1.504008 3.156325 3.616516 2.932120 0.000000 6 H 2.118767 3.508681 4.084374 3.022094 1.087853 7 H 2.150422 4.121700 4.533423 3.998804 1.092951 8 H 2.131967 2.525491 3.139992 2.562201 1.091407 9 C 3.952108 5.409792 4.732473 5.157492 5.450609 10 N 1.338258 3.322962 3.077033 3.401935 2.436285 11 H 1.996277 3.705393 3.205805 3.758988 3.343583 12 C 2.470499 3.594012 3.435579 3.993967 2.881790 13 H 3.327849 4.375025 4.023062 4.838289 3.936344 14 H 2.845009 2.909317 2.833177 3.515446 3.017728 15 H 2.798445 4.248259 4.287636 4.579476 2.754044 16 O 1.241187 3.418570 3.379402 2.861944 2.387319 17 H 2.520934 4.368984 3.995230 3.879671 3.903583 18 C 5.437052 6.809889 6.076779 6.551827 6.929774 19 H 5.992301 7.104980 6.278441 6.978005 7.495741 20 H 5.761515 7.522622 6.850438 7.234188 7.215876 21 H 5.911445 7.074725 6.370005 6.717048 7.371439 22 O 3.494210 5.191266 4.703013 4.726265 4.900867 23 O 3.589071 4.832858 4.079310 4.788522 5.069558 24 H 4.659753 3.280038 2.361237 3.527528 5.668035 25 N 3.924499 2.811751 1.828636 3.185434 4.932849 26 H 3.588661 3.335908 2.400518 3.530023 4.823561 27 C 4.787359 3.565734 2.692914 4.211402 5.652574 28 H 5.375249 3.540932 2.822670 4.303056 6.026971 29 H 4.402959 3.607300 2.865357 4.312855 5.181519 30 H 5.607230 4.622208 3.709459 5.205116 6.596695 6 7 8 9 10 6 H 0.000000 7 H 1.780908 0.000000 8 H 1.781072 1.776861 0.000000 9 C 5.821783 5.939527 5.955182 0.000000 10 N 3.322037 2.745113 2.738242 3.656443 0.000000 11 H 4.109626 3.708174 3.658780 2.752464 1.017892 12 C 3.949045 2.910157 2.775882 4.876225 1.449702 13 H 4.991988 3.892312 3.860577 4.847321 2.069472 14 H 4.034345 3.268503 2.514724 5.403691 2.108090 15 H 3.826345 2.387235 2.739019 5.642544 2.108534 16 O 2.481830 3.105851 3.088025 3.376315 2.251916 17 H 4.060454 4.498265 4.548432 1.925148 2.873861 18 C 7.259880 7.379768 7.456651 1.501903 5.105590 19 H 7.934034 7.936821 7.915009 2.135239 5.455867 20 H 7.534966 7.532538 7.856434 2.120412 5.438459 21 H 7.566360 7.919947 7.899398 2.141470 5.775446 22 O 5.052334 5.447413 5.539812 1.309047 3.656292 23 O 5.640644 5.524266 5.417654 1.223149 2.935998 24 H 6.108304 6.532843 5.397043 4.171496 4.358667 25 N 5.504672 5.719114 4.655033 3.897342 3.462555 26 H 5.409799 5.533183 4.762584 2.917871 3.030128 27 C 6.392841 6.286802 5.217864 4.857724 4.014999 28 H 6.721615 6.707505 5.419854 5.841197 4.736853 29 H 6.049020 5.662844 4.746512 4.939682 3.442871 30 H 7.347297 7.185846 6.238432 4.949809 4.733645 11 12 13 14 15 11 H 0.000000 12 C 2.128705 0.000000 13 H 2.304885 1.089532 0.000000 14 H 2.743114 1.094368 1.778357 0.000000 15 H 2.941152 1.091982 1.763551 1.780127 0.000000 16 O 2.426771 3.596589 4.319498 3.948627 4.003344 17 H 2.430459 4.313337 4.710037 4.784731 4.903177 18 C 4.165283 6.253741 6.081435 6.804927 7.014387 19 H 4.453458 6.430460 6.098642 6.933007 7.263278 20 H 4.554650 6.584804 6.383951 7.271694 7.221323 21 H 4.884526 7.006310 6.938783 7.473350 7.782619 22 O 3.008654 5.056043 5.288982 5.567980 5.692354 23 O 1.929257 3.943357 3.783258 4.436525 4.809563 24 H 3.894180 4.882329 5.013821 4.499891 5.928030 25 N 3.051712 3.885820 4.006841 3.530037 4.943278 26 H 2.376080 3.698800 3.726241 3.638871 4.754107 27 C 3.667436 3.935486 3.777637 3.454650 4.993443 28 H 4.551436 4.508220 4.466004 3.796081 5.494887 29 H 3.226997 3.067084 2.796062 2.629945 4.090136 30 H 4.208032 4.688736 4.319692 4.353654 5.752830 16 17 18 19 20 16 O 0.000000 17 H 1.587677 0.000000 18 C 4.793788 3.247522 0.000000 19 H 5.503455 4.042271 1.087728 0.000000 20 H 5.133855 3.617563 1.093059 1.778491 0.000000 21 H 5.090715 3.517559 1.090343 1.792858 1.762771 22 O 2.591284 1.008424 2.351054 3.257709 2.722531 23 O 3.391985 2.365610 2.395454 2.548166 3.002942 24 H 4.580786 4.336159 5.089733 5.003568 6.080222 25 N 4.056450 3.965711 4.998915 4.940909 5.891903 26 H 3.605138 3.222502 4.040073 4.015691 4.898342 27 C 5.192801 5.164821 5.848653 5.568691 6.693354 28 H 5.825684 5.975530 6.848084 6.582203 7.725869 29 H 5.031562 5.153295 6.030420 5.788504 6.744016 30 H 5.923816 5.637634 5.695137 5.221753 6.558083 21 22 23 24 25 21 H 0.000000 22 O 2.549692 0.000000 23 O 3.177260 2.235330 0.000000 24 H 5.251438 4.570664 3.590626 0.000000 25 N 5.346368 4.330599 3.103377 1.013629 0.000000 26 H 4.477037 3.479297 2.091207 1.628269 1.016418 27 C 6.342261 5.507655 3.837339 2.045452 1.463595 28 H 7.264314 6.386487 4.872220 2.411496 2.097573 29 H 6.666226 5.585654 3.800328 2.939229 2.093686 30 H 6.207405 5.803144 3.938688 2.449915 2.157672 26 27 28 29 30 26 H 0.000000 27 C 2.048267 0.000000 28 H 2.945034 1.092252 0.000000 29 H 2.400291 1.092215 1.761363 0.000000 30 H 2.456983 1.096915 1.775284 1.772217 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8346286 0.5357621 0.4118491 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 797.4183227517 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 797.3987596675 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.77D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000186 -0.001772 0.000375 Rot= 1.000000 0.000278 -0.000005 -0.000044 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15773547. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2293. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2292 1761. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2293. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2285 1768. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.941244342 A.U. after 14 cycles NFock= 14 Conv=0.38D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000027689 -0.000030699 0.000021656 2 8 0.000003386 -0.000017385 0.000005764 3 1 -0.000034710 0.000008659 -0.000000944 4 1 0.000015235 0.000004546 0.000008854 5 6 -0.000053857 -0.000053323 0.000014983 6 1 0.000020904 -0.000066467 0.000143558 7 1 -0.000005337 0.000092461 -0.000016339 8 1 0.000053229 -0.000107494 -0.000069472 9 6 -0.000023844 -0.000019227 -0.000009990 10 7 -0.000024320 0.000013758 -0.000027487 11 1 -0.000004806 0.000011103 -0.000025972 12 6 -0.000020758 0.000071307 -0.000079062 13 1 -0.000028068 0.000093106 -0.000127768 14 1 0.000011064 -0.000015073 -0.000131171 15 1 -0.000004521 0.000104251 -0.000049388 16 8 -0.000013600 -0.000051948 0.000081248 17 1 0.000010717 -0.000061485 0.000046277 18 6 0.000033833 -0.000016113 -0.000022445 19 1 -0.000016279 -0.000029641 0.000022578 20 1 0.000019951 0.000017787 -0.000112460 21 1 -0.000027021 0.000098806 0.000009947 22 8 0.000026216 -0.000015489 0.000077160 23 8 0.000011020 -0.000022443 -0.000065766 24 1 -0.000063623 0.000053240 0.000027623 25 7 -0.000009948 0.000033577 0.000040923 26 1 -0.000040774 0.000027290 -0.000062491 27 6 0.000015763 -0.000020843 0.000046935 28 1 0.000043251 -0.000003622 0.000142979 29 1 0.000047009 -0.000043682 0.000049507 30 1 0.000032200 -0.000054958 0.000060762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143558 RMS 0.000052357 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 = 0.09989 NET REACTION COORDINATE UP TO THIS POINT = 5.89319 # 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 6 0 -1.252050 -1.540215 -0.012865 2 8 0 -2.146609 0.781432 -1.720653 3 1 0 -1.290769 1.175894 -1.439397 4 1 0 -1.881889 -0.000473 -2.207925 5 6 0 -2.715298 -1.874832 -0.107515 6 1 0 -2.858985 -2.574555 -0.927915 7 1 0 -3.072114 -2.324538 0.822439 8 1 0 -3.283849 -0.963122 -0.299118 9 6 0 2.661122 -0.986804 0.021448 10 7 0 -0.862885 -0.703582 0.956455 11 1 0 0.121540 -0.445567 0.935713 12 6 0 -1.761296 0.089197 1.772655 13 1 0 -1.170738 0.610145 2.525637 14 1 0 -2.297881 0.825805 1.166700 15 1 0 -2.486359 -0.540789 2.292135 16 8 0 -0.437625 -2.044189 -0.802317 17 1 0 1.142217 -1.920283 -0.704915 18 6 0 4.160377 -1.031254 0.098687 19 1 0 4.540289 -0.101090 0.515278 20 1 0 4.451768 -1.862880 0.745328 21 1 0 4.585612 -1.215164 -0.888410 22 8 0 2.149927 -1.956246 -0.694441 23 8 0 1.994313 -0.134210 0.591097 24 1 0 0.768125 2.283299 -1.766458 25 7 0 0.285203 1.956226 -0.937439 26 1 0 0.905640 1.292544 -0.481679 27 6 0 0.009974 3.081191 -0.042529 28 1 0 -0.664724 3.783202 -0.537439 29 1 0 -0.498413 2.712249 0.850934 30 1 0 0.905376 3.628608 0.276510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.017752 0.000000 3 H 3.068183 0.983447 0.000000 4 H 2.754232 0.958586 1.524433 0.000000 5 C 1.504002 3.159330 3.620791 2.935902 0.000000 6 H 2.118824 3.521159 4.097168 3.036288 1.087802 7 H 2.150704 4.119579 4.532341 4.000128 1.092871 8 H 2.131475 2.521417 3.138151 2.556507 1.091411 9 C 3.952259 5.410716 4.735902 5.155763 5.450790 10 N 1.338277 3.319657 3.075000 3.397946 2.436246 11 H 1.996198 3.702204 3.203889 3.754238 3.343468 12 C 2.470303 3.582018 3.423388 3.983416 2.881418 13 H 3.327861 4.360349 4.006991 4.825475 3.936276 14 H 2.843094 2.891653 2.815773 3.499125 3.015178 15 H 2.799178 4.238651 4.277940 4.572512 2.755069 16 O 1.241174 3.427551 3.391557 2.870263 2.387306 17 H 2.521091 4.375771 4.005646 3.884576 3.903765 18 C 5.437449 6.809839 6.078832 6.549194 6.930300 19 H 5.991762 7.105832 6.281137 6.976413 7.495171 20 H 5.763029 7.524097 6.854480 7.232252 7.217640 21 H 5.911898 7.071197 6.368092 6.711569 7.372127 22 O 3.494435 5.196943 4.712074 4.729822 4.901176 23 O 3.588941 4.830096 4.078118 4.783028 5.069346 24 H 4.666418 3.279234 2.360584 3.526057 5.672423 25 N 3.929769 2.811988 1.828815 3.184194 4.936475 26 H 3.591649 3.333545 2.398968 3.524506 4.825295 27 C 4.790719 3.571532 2.696911 4.214824 5.656280 28 H 5.381347 3.550577 2.829048 4.311404 6.033493 29 H 4.404268 3.613539 2.869466 4.316189 5.184065 30 H 5.608472 4.627060 3.712572 5.206869 6.598834 6 7 8 9 10 6 H 0.000000 7 H 1.780918 0.000000 8 H 1.781182 1.776564 0.000000 9 C 5.821840 5.941474 5.953654 0.000000 10 N 3.322018 2.743383 2.739506 3.656922 0.000000 11 H 4.109650 3.707127 3.659146 2.752870 1.017887 12 C 3.948869 2.906419 2.778090 4.876708 1.449767 13 H 4.991945 3.889535 3.862597 4.848130 2.069538 14 H 4.032951 3.262302 2.514162 5.402671 2.107710 15 H 3.826718 2.384298 2.743893 5.643714 2.108604 16 O 2.481944 3.107887 3.085921 3.376223 2.251966 17 H 4.060471 4.500758 4.546525 1.925111 2.874186 18 C 7.259968 7.382772 7.455159 1.501902 5.106496 19 H 7.934109 7.936419 7.913500 2.135329 5.454533 20 H 7.533480 7.538426 7.857493 2.120832 5.443719 21 H 7.567796 7.924549 7.895518 2.140947 5.775064 22 O 5.052327 5.450346 5.537914 1.309059 3.656728 23 O 5.640672 5.524468 5.416509 1.223132 2.936197 24 H 6.120280 6.533145 5.395445 4.180146 4.358430 25 N 5.514887 5.717840 4.654908 3.902035 3.461145 26 H 5.415347 5.532318 4.761636 2.920664 3.029923 27 C 6.403303 6.282463 5.222219 4.856054 4.010532 28 H 6.737085 6.704423 5.426251 5.841794 4.733098 29 H 6.056971 5.656322 4.752855 4.934947 3.436842 30 H 7.355289 7.180419 6.242190 4.944667 4.728313 11 12 13 14 15 11 H 0.000000 12 C 2.128736 0.000000 13 H 2.304858 1.089555 0.000000 14 H 2.742871 1.094393 1.778672 0.000000 15 H 2.941103 1.091998 1.763529 1.780367 0.000000 16 O 2.426727 3.596376 4.319517 3.946447 4.004143 17 H 2.430684 4.313554 4.710551 4.783117 4.904271 18 C 4.166035 6.254901 6.083179 6.804294 7.016472 19 H 4.452053 6.428622 6.096165 6.931382 7.261153 20 H 4.560251 6.593039 6.395148 7.277660 7.230363 21 H 4.883405 7.004703 6.937077 7.468032 7.783536 22 O 3.008971 5.056487 5.289809 5.566565 5.693707 23 O 1.929503 3.943423 3.783392 4.435750 4.809913 24 H 3.894421 4.872101 4.998071 4.486434 5.919402 25 N 3.050262 3.875379 3.990563 3.518178 4.934246 26 H 2.375888 3.693591 3.717656 3.632843 4.749822 27 C 3.661616 3.922285 3.754415 3.446041 4.980068 28 H 4.546524 4.492736 4.439231 3.783845 5.479210 29 H 3.219214 3.053661 2.770468 2.626113 4.075690 30 H 4.200935 4.677287 4.298830 4.348448 5.740251 16 17 18 19 20 16 O 0.000000 17 H 1.587684 0.000000 18 C 4.793690 3.247374 0.000000 19 H 5.503755 4.042923 1.087697 0.000000 20 H 5.131690 3.613810 1.093004 1.778950 0.000000 21 H 5.091915 3.519635 1.090416 1.792639 1.762541 22 O 2.591292 1.008405 2.350866 3.258659 2.716639 23 O 3.391747 2.365538 2.395619 2.547320 3.008516 24 H 4.594622 4.351657 5.096312 5.012071 6.088440 25 N 4.067439 3.976916 5.001557 4.944563 5.897249 26 H 3.611227 3.229251 4.041061 4.018310 4.902782 27 C 5.200687 5.170636 5.844484 5.564335 6.692839 28 H 5.837826 5.985217 6.845819 6.579369 7.726721 29 H 5.035935 5.154870 6.023621 5.780663 6.741457 30 H 5.928587 5.639989 5.686912 5.213469 6.553864 21 22 23 24 25 21 H 0.000000 22 O 2.553310 0.000000 23 O 3.173678 2.235317 0.000000 24 H 5.251992 4.586103 3.592486 0.000000 25 N 5.343560 4.340931 3.102806 1.013638 0.000000 26 H 4.471714 3.485420 2.090857 1.628239 1.016432 27 C 6.333297 5.511820 3.831173 2.045325 1.463613 28 H 7.257607 6.394386 4.867256 2.411068 2.097666 29 H 6.655614 5.585404 3.792562 2.939193 2.093777 30 H 6.193812 5.803641 3.929828 2.449982 2.157579 26 27 28 29 30 26 H 0.000000 27 C 2.048006 0.000000 28 H 2.944916 1.092232 0.000000 29 H 2.400580 1.092177 1.761300 0.000000 30 H 2.456022 1.096903 1.775281 1.772089 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8344213 0.5361992 0.4113791 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 797.3939376633 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 797.3743545567 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.77D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000175 -0.001865 0.000660 Rot= 1.000000 0.000262 -0.000031 -0.000051 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15636267. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2270. Iteration 1 A*A^-1 deviation from orthogonality is 4.11D-15 for 2268 979. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 2275. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2246 1564. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.941287444 A.U. after 13 cycles NFock= 13 Conv=0.96D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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= 2.2705, EpsInf= 2.2374) 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845792836. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 1.17D-01 6.09D-02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 1.99D-02 5.66D-02. 87 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 4.54D-04 3.53D-03. 87 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.88D-06 3.77D-04. 87 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.70D-08 2.35D-05. 87 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.96D-10 1.52D-06. 80 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 8.25D-13 7.30D-08. 13 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.41D-15 5.70D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 615 with 93 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. D2PCM: C-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 6 0.000026122 -0.000035400 0.000017959 2 8 -0.000007517 -0.000004627 -0.000015514 3 1 -0.000028859 0.000010728 0.000011334 4 1 0.000010182 0.000001736 0.000009911 5 6 -0.000031210 -0.000050336 0.000013717 6 1 0.000017431 -0.000077136 0.000112621 7 1 -0.000007941 0.000064424 0.000004887 8 1 0.000037243 -0.000085931 -0.000063412 9 6 -0.000021667 -0.000018349 -0.000009730 10 7 -0.000030268 0.000021796 -0.000014425 11 1 -0.000005454 0.000008228 -0.000025154 12 6 -0.000019080 0.000068792 -0.000106780 13 1 -0.000034979 0.000090244 -0.000140983 14 1 0.000023416 -0.000028480 -0.000065159 15 1 -0.000006532 0.000110369 -0.000058683 16 8 -0.000014752 -0.000052857 0.000083885 17 1 0.000010842 -0.000059504 0.000045155 18 6 0.000031505 -0.000014212 -0.000022493 19 1 -0.000015763 -0.000026460 0.000020312 20 1 0.000019478 0.000018878 -0.000107578 21 1 -0.000026809 0.000095317 0.000009123 22 8 0.000024365 -0.000016169 0.000072273 23 8 0.000008451 -0.000020077 -0.000060633 24 1 -0.000059604 0.000049869 0.000025811 25 7 -0.000005082 0.000031170 0.000035897 26 1 -0.000034206 0.000026467 -0.000056297 27 6 0.000019254 -0.000015739 0.000044319 28 1 0.000041324 -0.000001183 0.000132170 29 1 0.000045159 -0.000045543 0.000054114 30 1 0.000034951 -0.000046015 0.000053353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140983 RMS 0.000048765 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= -0.0001516562 Current lowest Hessian eigenvalue = 0.0000530540 Pt 60 Step number 1 out of a maximum of 40 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 5.99308 # 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 6 0 -1.251692 -1.544837 -0.010550 2 8 0 -2.148168 0.780658 -1.721263 3 1 0 -1.294022 1.177700 -1.438501 4 1 0 -1.880361 -0.000881 -2.207436 5 6 0 -2.714896 -1.879593 -0.105281 6 1 0 -2.857089 -2.587802 -0.918604 7 1 0 -3.074793 -2.318890 0.828403 8 1 0 -3.281893 -0.969229 -0.307833 9 6 0 2.661280 -0.988193 0.021126 10 7 0 -0.863687 -0.702103 0.953943 11 1 0 0.120758 -0.444234 0.932511 12 6 0 -1.763046 0.096580 1.763270 13 1 0 -1.173244 0.623310 2.512764 14 1 0 -2.299031 0.828401 1.151237 15 1 0 -2.488480 -0.529528 2.286845 16 8 0 -0.436359 -2.053716 -0.795868 17 1 0 1.143437 -1.928142 -0.698893 18 6 0 4.160724 -1.029379 0.096399 19 1 0 4.538895 -0.101336 0.519141 20 1 0 4.455673 -1.865563 0.735347 21 1 0 4.584531 -1.204183 -0.893014 22 8 0 2.151160 -1.962845 -0.688424 23 8 0 1.993467 -0.133295 0.586078 24 1 0 0.761595 2.289915 -1.765718 25 7 0 0.282145 1.958981 -0.936215 26 1 0 0.904134 1.292481 -0.486732 27 6 0 0.012914 3.079626 -0.034091 28 1 0 -0.662250 3.785798 -0.522326 29 1 0 -0.492530 2.706970 0.859471 30 1 0 0.910828 3.623330 0.284212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.022935 0.000000 3 H 3.074580 0.983444 0.000000 4 H 2.757776 0.958587 1.524502 0.000000 5 C 1.503995 3.163782 3.625382 2.940248 0.000000 6 H 2.118876 3.534594 4.110045 3.050777 1.087783 7 H 2.150976 4.119057 4.531682 4.002018 1.092829 8 H 2.131061 2.518972 3.136772 2.551564 1.091456 9 C 3.952493 5.412536 4.739833 5.154394 5.451040 10 N 1.338281 3.317409 3.072887 3.394061 2.436271 11 H 1.996074 3.700122 3.202182 3.749707 3.343382 12 C 2.470257 3.571869 3.411765 3.973634 2.881452 13 H 3.327782 4.347669 3.991796 4.813514 3.936417 14 H 2.842346 2.876854 2.799784 3.484777 3.014136 15 H 2.799736 4.230523 4.268437 4.565943 2.756122 16 O 1.241148 3.438070 3.404499 2.879547 2.387249 17 H 2.521385 4.383778 4.016775 3.890166 3.904032 18 C 5.437957 6.810452 6.081231 6.546768 6.930923 19 H 5.991258 7.107330 6.284204 6.975038 7.494638 20 H 5.764827 7.526496 6.859012 7.230652 7.219689 21 H 5.912384 7.067874 6.366185 6.706003 7.372811 22 O 3.494803 5.203633 4.721750 4.733906 4.901580 23 O 3.588798 4.828279 4.077402 4.777844 5.069144 24 H 4.673249 3.278193 2.360011 3.524598 5.676956 25 N 3.935257 2.812679 1.829479 3.183314 4.940380 26 H 3.595095 3.332053 2.398109 3.519519 4.827518 27 C 4.794314 3.578000 2.701439 4.218702 5.660378 28 H 5.387488 3.560374 2.835610 4.319991 6.040193 29 H 4.405807 3.621050 2.874323 4.320238 5.187121 30 H 5.610110 4.632513 3.716209 5.209026 6.601496 6 7 8 9 10 6 H 0.000000 7 H 1.780938 0.000000 8 H 1.781370 1.776376 0.000000 9 C 5.821875 5.943483 5.952300 0.000000 10 N 3.322039 2.742034 2.740649 3.657511 0.000000 11 H 4.109633 3.706309 3.659523 2.753319 1.017884 12 C 3.949086 2.903301 2.780704 4.877136 1.449741 13 H 4.992080 3.887095 3.865017 4.848585 2.069412 14 H 4.033127 3.257526 2.515229 5.402023 2.107505 15 H 3.827174 2.381729 2.748672 5.644810 2.108639 16 O 2.481984 3.109648 3.084048 3.376120 2.251957 17 H 4.060496 4.503197 4.544886 1.925040 2.874646 18 C 7.260070 7.385891 7.453829 1.501897 5.107563 19 H 7.934116 7.936085 7.912133 2.135410 5.453244 20 H 7.532175 7.544672 7.858852 2.121258 5.449497 21 H 7.569198 7.929130 7.891658 2.140374 5.774636 22 O 5.052337 5.453267 5.536262 1.309057 3.657342 23 O 5.640617 5.524745 5.415467 1.223109 2.936358 24 H 6.132258 6.533637 5.394185 4.188986 4.357782 25 N 5.525244 5.716912 4.655280 3.906740 3.459334 26 H 5.421245 5.532038 4.761318 2.923518 3.029703 27 C 6.413971 6.278679 5.227228 4.854281 4.005760 28 H 6.752564 6.701645 5.433122 5.842275 4.728763 29 H 6.065253 5.650516 4.759998 4.929865 3.430519 30 H 7.363567 7.175744 6.246681 4.939579 4.723009 11 12 13 14 15 11 H 0.000000 12 C 2.128699 0.000000 13 H 2.304624 1.089520 0.000000 14 H 2.742776 1.094270 1.778544 0.000000 15 H 2.941024 1.091969 1.763497 1.780300 0.000000 16 O 2.426542 3.596256 4.319319 3.945550 4.004681 17 H 2.430913 4.313861 4.710803 4.782479 4.905260 18 C 4.166870 6.255981 6.084523 6.803857 7.018534 19 H 4.450662 6.426624 6.093290 6.929733 7.258935 20 H 4.566238 6.601446 6.406122 7.283984 7.239709 21 H 4.882144 7.002825 6.934770 7.462827 7.784224 22 O 3.009343 5.056980 5.290319 5.565933 5.694988 23 O 1.929699 3.943351 3.783204 4.435065 4.810141 24 H 3.894442 4.861922 4.982628 4.473486 5.910627 25 N 3.048544 3.865043 3.974623 3.506869 4.925155 26 H 2.375733 3.688704 3.709483 3.627475 4.745764 27 C 3.655618 3.909361 3.731880 3.437747 4.966861 28 H 4.541236 4.477279 4.412960 3.771744 5.463387 29 H 3.211160 3.040592 2.745613 2.622517 4.061543 30 H 4.193993 4.666388 4.279009 4.343565 5.728181 16 17 18 19 20 16 O 0.000000 17 H 1.587744 0.000000 18 C 4.793598 3.247197 0.000000 19 H 5.504016 4.043509 1.087653 0.000000 20 H 5.129522 3.609968 1.092910 1.779373 0.000000 21 H 5.093180 3.521779 1.090461 1.792355 1.762267 22 O 2.591343 1.008375 2.350671 3.259557 2.710602 23 O 3.391438 2.365413 2.395778 2.546509 3.014214 24 H 4.608994 4.367599 5.102869 5.020624 6.096682 25 N 4.078931 3.988467 5.003995 4.948019 5.902507 26 H 3.617944 3.236463 4.041838 4.020696 4.907153 27 C 5.208969 5.176659 5.839973 5.559595 6.692162 28 H 5.850280 5.995064 6.843232 6.576198 7.727403 29 H 5.040579 5.156467 6.016258 5.772144 6.738559 30 H 5.933830 5.642646 5.678450 5.204921 6.549610 21 22 23 24 25 21 H 0.000000 22 O 2.557092 0.000000 23 O 3.169878 2.235280 0.000000 24 H 5.252159 4.601893 3.594496 0.000000 25 N 5.340225 4.351476 3.102195 1.013640 0.000000 26 H 4.465840 3.491834 2.090552 1.628188 1.016428 27 C 6.323643 5.516047 3.824927 2.045165 1.463612 28 H 7.250244 6.402325 4.862168 2.410607 2.097724 29 H 6.644161 5.585003 3.784446 2.939112 2.093823 30 H 6.179550 5.804292 3.921156 2.449996 2.157486 26 27 28 29 30 26 H 0.000000 27 C 2.047693 0.000000 28 H 2.944733 1.092199 0.000000 29 H 2.400773 1.092153 1.761260 0.000000 30 H 2.455048 1.096896 1.775240 1.772019 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8340167 0.5365893 0.4108760 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 797.3319651612 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 797.3123654254 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.77D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000235 -0.001847 0.000573 Rot= 1.000000 0.000278 -0.000015 -0.000046 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15554187. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 2270 1732. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2275. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2077 241. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.941327989 A.U. after 14 cycles NFock= 14 Conv=0.43D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000017297 -0.000033677 0.000021548 2 8 -0.000005763 -0.000010722 0.000009575 3 1 -0.000026902 0.000011805 0.000004364 4 1 0.000009453 0.000003077 0.000005445 5 6 -0.000026009 -0.000042851 0.000013962 6 1 0.000015337 -0.000071338 0.000097316 7 1 -0.000008611 0.000055708 0.000008831 8 1 0.000031303 -0.000076649 -0.000057820 9 6 -0.000012476 -0.000014388 -0.000005781 10 7 -0.000012966 0.000004430 -0.000021019 11 1 -0.000005916 0.000009152 -0.000023744 12 6 -0.000012110 0.000055375 -0.000073404 13 1 -0.000023406 0.000086315 -0.000103708 14 1 -0.000002276 0.000013267 -0.000124591 15 1 -0.000012398 0.000089665 -0.000045951 16 8 -0.000004798 -0.000056686 0.000066390 17 1 0.000009298 -0.000057675 0.000044757 18 6 0.000017308 -0.000000204 -0.000021752 19 1 -0.000013313 -0.000013512 0.000022145 20 1 0.000023487 0.000002319 -0.000089764 21 1 -0.000018861 0.000087604 -0.000010376 22 8 0.000017605 -0.000027952 0.000059613 23 8 0.000002239 -0.000010565 -0.000048219 24 1 -0.000053556 0.000047555 0.000016250 25 7 -0.000012664 0.000024462 0.000022985 26 1 -0.000023273 0.000013779 -0.000046195 27 6 0.000020201 -0.000012544 0.000051775 28 1 0.000029560 0.000006447 0.000119799 29 1 0.000045945 -0.000040623 0.000056220 30 1 0.000036265 -0.000041576 0.000051350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124591 RMS 0.000043251 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 = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 6.09300 # 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 6 0 -1.251286 -1.549650 -0.008152 2 8 0 -2.149746 0.779701 -1.720301 3 1 0 -1.297034 1.179480 -1.437030 4 1 0 -1.879263 -0.000889 -2.206536 5 6 0 -2.714473 -1.884423 -0.103087 6 1 0 -2.855262 -2.600544 -0.909744 7 1 0 -3.077335 -2.313911 0.834032 8 1 0 -3.279943 -0.975350 -0.315933 9 6 0 2.661398 -0.989541 0.020836 10 7 0 -0.864422 -0.701095 0.951746 11 1 0 0.119999 -0.443202 0.929530 12 6 0 -1.764911 0.104048 1.753518 13 1 0 -1.176148 0.636249 2.499995 14 1 0 -2.299503 0.831206 1.134667 15 1 0 -2.491321 -0.517871 2.280746 16 8 0 -0.435045 -2.063383 -0.789359 17 1 0 1.144614 -1.936026 -0.692790 18 6 0 4.161039 -1.027345 0.093998 19 1 0 4.537446 -0.101349 0.522744 20 1 0 4.459654 -1.867975 0.725344 21 1 0 4.583337 -1.193142 -0.897738 22 8 0 2.152370 -1.969374 -0.682404 23 8 0 1.992569 -0.132443 0.581226 24 1 0 0.755213 2.296413 -1.765020 25 7 0 0.279228 1.961689 -0.935013 26 1 0 0.902739 1.292402 -0.491729 27 6 0 0.015955 3.078088 -0.025781 28 1 0 -0.659868 3.788240 -0.507328 29 1 0 -0.486342 2.701746 0.867999 30 1 0 0.916346 3.618251 0.291567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.027302 0.000000 3 H 3.080898 0.983455 0.000000 4 H 2.761505 0.958596 1.524599 0.000000 5 C 1.503995 3.167311 3.629882 2.944449 0.000000 6 H 2.118959 3.546944 4.122461 3.064710 1.087818 7 H 2.151238 4.117702 4.531112 4.003811 1.092849 8 H 2.130727 2.515909 3.135615 2.546735 1.091546 9 C 3.952677 5.413768 4.743333 5.153273 5.451253 10 N 1.338325 3.314310 3.070826 3.390419 2.436314 11 H 1.995970 3.697139 3.200264 3.745344 3.343299 12 C 2.470224 3.559778 3.399273 3.963094 2.881435 13 H 3.327852 4.333517 3.976164 4.801224 3.936530 14 H 2.841350 2.859357 2.782061 3.468808 3.013118 15 H 2.800234 4.220041 4.257838 4.558244 2.756795 16 O 1.241150 3.448185 3.417406 2.889297 2.387213 17 H 2.521578 4.391328 4.027644 3.896154 3.904224 18 C 5.438428 6.810514 6.083148 6.544564 6.931529 19 H 5.990730 7.108167 6.286684 6.973752 7.494088 20 H 5.766644 7.528316 6.863112 7.229371 7.221819 21 H 5.912807 7.064215 6.363878 6.700718 7.373423 22 O 3.495091 5.209880 4.731081 4.738352 4.901937 23 O 3.588654 4.825744 4.076272 4.772841 5.068921 24 H 4.680258 3.277377 2.359414 3.523208 5.681561 25 N 3.940945 2.813128 1.829884 3.182384 4.944384 26 H 3.598740 3.330152 2.396945 3.514641 4.829853 27 C 4.798142 3.583886 2.705601 4.222279 5.664604 28 H 5.393701 3.569642 2.841822 4.328017 6.046811 29 H 4.407624 3.627736 2.878833 4.324030 5.190426 30 H 5.612099 4.637445 3.719503 5.210962 6.604394 6 7 8 9 10 6 H 0.000000 7 H 1.781076 0.000000 8 H 1.781634 1.776292 0.000000 9 C 5.821928 5.945443 5.950895 0.000000 10 N 3.322123 2.740805 2.741709 3.658033 0.000000 11 H 4.109651 3.705620 3.659777 2.753709 1.017884 12 C 3.949259 2.900765 2.782634 4.877534 1.449818 13 H 4.992252 3.885021 3.866867 4.849349 2.069477 14 H 4.033038 3.253792 2.515780 5.400582 2.107336 15 H 3.827428 2.379528 2.752082 5.646254 2.108699 16 O 2.482032 3.111247 3.082432 3.376020 2.252030 17 H 4.060500 4.505423 4.543306 1.925026 2.875027 18 C 7.260230 7.388975 7.452447 1.501901 5.108564 19 H 7.934112 7.935819 7.910679 2.135499 5.451965 20 H 7.531147 7.550952 7.860178 2.121722 5.455149 21 H 7.570580 7.933539 7.887782 2.139879 5.774148 22 O 5.052370 5.456015 5.534655 1.309094 3.657870 23 O 5.640565 5.525091 5.414312 1.223105 2.936503 24 H 6.143876 6.534415 5.393216 4.197656 4.357648 25 N 5.535308 5.716362 4.655874 3.911283 3.458065 26 H 5.427001 5.532099 4.761138 2.926238 3.029936 27 C 6.424340 6.275458 5.232351 4.852438 4.001606 28 H 6.767441 6.699226 5.439965 5.842684 4.724920 29 H 6.073420 5.645459 4.767278 4.924587 3.424805 30 H 7.371674 7.171770 6.251325 4.934597 4.718444 11 12 13 14 15 11 H 0.000000 12 C 2.128692 0.000000 13 H 2.304685 1.089545 0.000000 14 H 2.742297 1.094314 1.778779 0.000000 15 H 2.941149 1.091982 1.763447 1.780534 0.000000 16 O 2.426445 3.596181 4.319386 3.944201 4.005299 17 H 2.431106 4.314123 4.711306 4.781121 4.906435 18 C 4.167653 6.257071 6.086208 6.802633 7.021063 19 H 4.449289 6.424695 6.090873 6.927336 7.257247 20 H 4.572119 6.609934 6.417382 7.289673 7.249698 21 H 4.880850 7.000865 6.932743 7.456685 7.785213 22 O 3.009661 5.057459 5.291122 5.564546 5.696577 23 O 1.929871 3.943203 3.783296 4.433599 4.810634 24 H 3.894815 4.851556 4.967560 4.459407 5.901560 25 N 3.047191 3.854547 3.959064 3.494485 4.915818 26 H 2.375917 3.683704 3.701719 3.621080 4.741661 27 C 3.650059 3.896448 3.709883 3.428770 4.953527 28 H 4.536282 4.461593 4.386979 3.758803 5.447033 29 H 3.203457 3.027692 2.721309 2.618699 4.047435 30 H 4.187668 4.655755 4.260049 4.338216 5.716339 16 17 18 19 20 16 O 0.000000 17 H 1.587725 0.000000 18 C 4.793504 3.247084 0.000000 19 H 5.504258 4.044116 1.087646 0.000000 20 H 5.127435 3.606276 1.092898 1.779905 0.000000 21 H 5.094431 3.524017 1.090580 1.792173 1.762127 22 O 2.591331 1.008361 2.350526 3.260443 2.704736 23 O 3.391215 2.365386 2.395935 2.545739 3.019826 24 H 4.623467 4.383474 5.109106 5.028759 6.104664 25 N 4.090551 3.999968 5.006160 4.951121 5.907543 26 H 3.624851 3.243713 4.042378 4.022785 4.911303 27 C 5.217392 5.182674 5.835294 5.554601 6.691352 28 H 5.862728 6.004812 6.840511 6.572825 7.727985 29 H 5.045386 5.158004 6.008606 5.763245 6.735397 30 H 5.939328 5.645445 5.669976 5.196271 6.545369 21 22 23 24 25 21 H 0.000000 22 O 2.560958 0.000000 23 O 3.166148 2.235310 0.000000 24 H 5.252019 4.617471 3.596563 0.000000 25 N 5.336637 4.361849 3.101597 1.013663 0.000000 26 H 4.459773 3.498159 2.090250 1.628211 1.016470 27 C 6.313850 5.520172 3.818766 2.045109 1.463681 28 H 7.242774 6.410105 4.857173 2.410351 2.097881 29 H 6.632468 5.584435 3.776224 2.939140 2.093952 30 H 6.165287 5.804991 3.912782 2.450055 2.157455 26 27 28 29 30 26 H 0.000000 27 C 2.047479 0.000000 28 H 2.944688 1.092217 0.000000 29 H 2.400970 1.092144 1.761280 0.000000 30 H 2.454243 1.096900 1.775269 1.771945 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8336890 0.5370398 0.4103718 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 797.2840269806 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 797.2644083971 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.76D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000219 -0.001950 0.000813 Rot= 1.000000 0.000268 -0.000036 -0.000053 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15431472. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2259. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2245 1511. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2259. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2260 1751. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.941366698 A.U. after 14 cycles NFock= 14 Conv=0.43D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000031487 -0.000033710 0.000021897 2 8 -0.000000692 -0.000010240 0.000011626 3 1 -0.000027116 0.000009871 0.000008408 4 1 0.000004081 0.000009609 0.000010308 5 6 -0.000046936 -0.000049124 0.000012027 6 1 0.000015498 -0.000046142 0.000112156 7 1 0.000001565 0.000060930 -0.000020853 8 1 0.000042520 -0.000096768 -0.000047851 9 6 -0.000024757 -0.000019175 -0.000009863 10 7 -0.000023768 0.000004580 -0.000017943 11 1 -0.000006215 0.000005945 -0.000021283 12 6 -0.000012508 0.000052124 -0.000091652 13 1 -0.000026526 0.000074209 -0.000110799 14 1 0.000011331 0.000001138 -0.000102623 15 1 -0.000012807 0.000095631 -0.000058952 16 8 -0.000018996 -0.000043943 0.000085772 17 1 0.000009865 -0.000054583 0.000043935 18 6 0.000031234 -0.000015644 -0.000024778 19 1 -0.000015567 -0.000024155 0.000014314 20 1 0.000017081 0.000028366 -0.000101714 21 1 -0.000029586 0.000088689 0.000014519 22 8 0.000025755 -0.000005043 0.000072216 23 8 0.000009659 -0.000026093 -0.000056254 24 1 -0.000054993 0.000042838 0.000026711 25 7 -0.000001881 0.000027872 0.000037139 26 1 -0.000032482 0.000028678 -0.000051075 27 6 0.000017612 -0.000014865 0.000036148 28 1 0.000040456 -0.000008575 0.000120726 29 1 0.000046203 -0.000041506 0.000045572 30 1 0.000030485 -0.000040914 0.000042167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120726 RMS 0.000045390 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 = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 6.19295 # 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 6 0 -1.250858 -1.554668 -0.005583 2 8 0 -2.151348 0.779042 -1.718542 3 1 0 -1.299837 1.181252 -1.435065 4 1 0 -1.878663 -0.000449 -2.205307 5 6 0 -2.714054 -1.889303 -0.100964 6 1 0 -2.853479 -2.612817 -0.901207 7 1 0 -3.079860 -2.309430 0.839208 8 1 0 -3.277948 -0.981552 -0.323612 9 6 0 2.661516 -0.990881 0.020580 10 7 0 -0.865204 -0.700265 0.949649 11 1 0 0.119216 -0.442424 0.926719 12 6 0 -1.766847 0.111626 1.743379 13 1 0 -1.179282 0.648707 2.487298 14 1 0 -2.299232 0.834530 1.117636 15 1 0 -2.494935 -0.505765 2.273593 16 8 0 -0.433637 -2.073442 -0.782401 17 1 0 1.145830 -1.943958 -0.686505 18 6 0 4.161349 -1.025180 0.091494 19 1 0 4.536000 -0.101155 0.525922 20 1 0 4.463745 -1.869912 0.715415 21 1 0 4.582004 -1.182195 -0.902446 22 8 0 2.153630 -1.975787 -0.676379 23 8 0 1.991634 -0.131747 0.576548 24 1 0 0.749006 2.302714 -1.764182 25 7 0 0.276534 1.964255 -0.933670 26 1 0 0.901592 1.292384 -0.496486 27 6 0 0.019015 3.076432 -0.017596 28 1 0 -0.657548 3.790287 -0.492554 29 1 0 -0.480093 2.696405 0.876395 30 1 0 0.921751 3.613295 0.298664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.031718 0.000000 3 H 3.087244 0.983465 0.000000 4 H 2.765596 0.958595 1.524706 0.000000 5 C 1.504001 3.170688 3.634301 2.948543 0.000000 6 H 2.119013 3.558895 4.134461 3.078216 1.087796 7 H 2.151414 4.116173 4.530525 4.005414 1.092815 8 H 2.130421 2.512916 3.134641 2.541916 1.091587 9 C 3.952874 5.414872 4.746512 5.152548 5.451485 10 N 1.338358 3.310855 3.068530 3.386825 2.436359 11 H 1.995840 3.693893 3.198134 3.741183 3.343203 12 C 2.470152 3.546573 3.385957 3.951858 2.881410 13 H 3.327828 4.318679 3.960186 4.788640 3.936512 14 H 2.840594 2.840572 2.763203 3.451958 3.012695 15 H 2.800458 4.207840 4.245990 4.549250 2.756939 16 O 1.241138 3.458838 3.430642 2.900010 2.387167 17 H 2.521768 4.399001 4.038386 3.902761 3.904426 18 C 5.438913 6.810404 6.084676 6.542714 6.932165 19 H 5.990236 7.108656 6.288643 6.972636 7.493580 20 H 5.768527 7.529977 6.866807 7.228529 7.224101 21 H 5.913154 7.060489 6.361259 6.695834 7.373930 22 O 3.495404 5.216131 4.740141 4.743308 4.902339 23 O 3.588501 4.822995 4.074842 4.768139 5.068681 24 H 4.687380 3.276540 2.358761 3.521902 5.686132 25 N 3.946783 2.813426 1.830147 3.181508 4.948427 26 H 3.602740 3.328271 2.395741 3.510172 4.832439 27 C 4.802063 3.589108 2.709298 4.225453 5.668787 28 H 5.399787 3.577999 2.847442 4.335242 6.053124 29 H 4.409488 3.633603 2.882797 4.327344 5.193702 30 H 5.614325 4.641773 3.722379 5.212613 6.607373 6 7 8 9 10 6 H 0.000000 7 H 1.781106 0.000000 8 H 1.781802 1.776133 0.000000 9 C 5.821988 5.947447 5.949436 0.000000 10 N 3.322162 2.739764 2.742562 3.658604 0.000000 11 H 4.109603 3.705058 3.659878 2.754121 1.017885 12 C 3.949329 2.898800 2.784047 4.877905 1.449874 13 H 4.992238 3.883165 3.868250 4.850224 2.069477 14 H 4.033251 3.251366 2.516591 5.398581 2.107190 15 H 3.827216 2.377563 2.754080 5.648043 2.108715 16 O 2.482071 3.112523 3.081041 3.375899 2.252080 17 H 4.060534 4.507529 4.541775 1.925002 2.875418 18 C 7.260431 7.392123 7.450997 1.501900 5.109622 19 H 7.934074 7.935738 7.909146 2.135573 5.450824 20 H 7.530414 7.557411 7.861460 2.122150 5.460827 21 H 7.571862 7.937769 7.883791 2.139358 5.773612 22 O 5.052474 5.458730 5.533081 1.309099 3.658453 23 O 5.640443 5.525518 5.413036 1.223092 2.936655 24 H 6.155085 6.535268 5.392403 4.206048 4.357573 25 N 5.545054 5.716018 4.656640 3.915554 3.456895 26 H 5.432767 5.532549 4.761221 2.928820 3.030433 27 C 6.434248 6.272531 5.237446 4.850495 3.997605 28 H 6.781508 6.696845 5.446603 5.842864 4.721031 29 H 6.081174 5.640794 4.774450 4.919167 3.419217 30 H 7.379467 7.168246 6.255983 4.929761 4.714212 11 12 13 14 15 11 H 0.000000 12 C 2.128647 0.000000 13 H 2.304793 1.089543 0.000000 14 H 2.741524 1.094339 1.778987 0.000000 15 H 2.941405 1.091975 1.763354 1.780709 0.000000 16 O 2.426306 3.596045 4.319377 3.942954 4.005704 17 H 2.431261 4.314330 4.711802 4.779473 4.907722 18 C 4.168458 6.258159 6.088030 6.800779 7.024063 19 H 4.448043 6.422877 6.088820 6.924307 7.256177 20 H 4.577914 6.618419 6.428589 7.294768 7.260305 21 H 4.879507 6.998734 6.930728 7.449787 7.786389 22 O 3.009977 5.057930 5.291986 5.562765 5.698460 23 O 1.930050 3.942957 3.783488 4.431479 4.811357 24 H 3.895301 4.840803 4.952688 4.444345 5.891887 25 N 3.045965 3.843726 3.943740 3.481193 4.905973 26 H 2.376380 3.678553 3.694228 3.613903 4.737412 27 C 3.644739 3.883350 3.688395 3.418940 4.939800 28 H 4.531396 4.445502 4.361336 3.744909 5.429882 29 H 3.195928 3.014710 2.697581 2.614201 4.033068 30 H 4.181791 4.645153 4.241844 4.332088 5.704449 16 17 18 19 20 16 O 0.000000 17 H 1.587664 0.000000 18 C 4.793375 3.246967 0.000000 19 H 5.504445 4.044645 1.087618 0.000000 20 H 5.125351 3.602696 1.092837 1.780346 0.000000 21 H 5.095625 3.526218 1.090652 1.791927 1.761935 22 O 2.591279 1.008354 2.350365 3.261205 2.699060 23 O 3.390998 2.365333 2.396072 2.545053 3.025200 24 H 4.638242 4.399214 5.114929 5.036317 6.112160 25 N 4.102466 4.011346 5.007941 4.953724 5.912111 26 H 3.632268 3.251103 4.042628 4.024448 4.915053 27 C 5.225995 5.188590 5.830442 5.549380 6.690235 28 H 5.875157 6.014263 6.837515 6.569137 7.728175 29 H 5.050268 5.159385 6.000771 5.754161 6.731917 30 H 5.945146 5.648348 5.661570 5.187637 6.541022 21 22 23 24 25 21 H 0.000000 22 O 2.564741 0.000000 23 O 3.162417 2.235297 0.000000 24 H 5.251577 4.632694 3.598575 0.000000 25 N 5.332748 4.371913 3.100895 1.013674 0.000000 26 H 4.453513 3.504411 2.089914 1.628221 1.016484 27 C 6.303946 5.524083 3.812695 2.045016 1.463709 28 H 7.235089 6.417486 4.852164 2.410043 2.097972 29 H 6.620623 5.583635 3.767995 2.939103 2.094007 30 H 6.151166 5.805693 3.904767 2.450061 2.157380 26 27 28 29 30 26 H 0.000000 27 C 2.047219 0.000000 28 H 2.944564 1.092206 0.000000 29 H 2.401069 1.092131 1.761275 0.000000 30 H 2.453426 1.096894 1.775258 1.771900 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8334204 0.5375259 0.4098586 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 797.2516068810 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 797.2319679422 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.76D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000190 -0.002016 0.000987 Rot= 1.000000 0.000267 -0.000041 -0.000053 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15349932. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2254. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2255 1720. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2254. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-15 for 1781 227. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.941403843 A.U. after 13 cycles NFock= 13 Conv=0.97D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000033395 -0.000033460 0.000018295 2 8 -0.000006789 -0.000007527 0.000010724 3 1 -0.000022646 0.000010691 0.000013522 4 1 0.000000263 0.000011446 0.000009456 5 6 -0.000038611 -0.000045699 0.000011347 6 1 0.000013687 -0.000047729 0.000099301 7 1 -0.000000408 0.000054611 -0.000014882 8 1 0.000039381 -0.000085219 -0.000044891 9 6 -0.000022458 -0.000019825 -0.000010009 10 7 -0.000031361 0.000008165 -0.000017685 11 1 -0.000005958 0.000004605 -0.000018853 12 6 -0.000016376 0.000044061 -0.000098071 13 1 -0.000022185 0.000073830 -0.000102546 14 1 0.000026667 -0.000002994 -0.000096499 15 1 -0.000017505 0.000093042 -0.000065864 16 8 -0.000022906 -0.000041099 0.000092281 17 1 0.000010218 -0.000052928 0.000043883 18 6 0.000028027 -0.000014751 -0.000024918 19 1 -0.000014356 -0.000019518 0.000012187 20 1 0.000017785 0.000028660 -0.000096038 21 1 -0.000029004 0.000084514 0.000012795 22 8 0.000025464 -0.000005344 0.000069706 23 8 0.000007938 -0.000024297 -0.000051446 24 1 -0.000051674 0.000039330 0.000027462 25 7 -0.000000796 0.000024442 0.000036370 26 1 -0.000028634 0.000026823 -0.000047310 27 6 0.000016371 -0.000015827 0.000035390 28 1 0.000037409 -0.000009910 0.000114345 29 1 0.000046014 -0.000040198 0.000041810 30 1 0.000029048 -0.000037894 0.000040141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114345 RMS 0.000043452 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 = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 6.29286 # 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 6 0 -1.250398 -1.559819 -0.002906 2 8 0 -2.153145 0.778770 -1.716508 3 1 0 -1.302644 1.182995 -1.432816 4 1 0 -1.878643 0.000489 -2.204178 5 6 0 -2.713643 -1.894075 -0.098944 6 1 0 -2.851772 -2.624742 -0.892876 7 1 0 -3.082492 -2.304970 0.844097 8 1 0 -3.275789 -0.987577 -0.331204 9 6 0 2.661662 -0.992256 0.020427 10 7 0 -0.865972 -0.699562 0.947600 11 1 0 0.118481 -0.441893 0.924051 12 6 0 -1.768719 0.119259 1.733000 13 1 0 -1.182469 0.660564 2.474889 14 1 0 -2.298005 0.838422 1.100337 15 1 0 -2.499208 -0.493334 2.265444 16 8 0 -0.432150 -2.083837 -0.775089 17 1 0 1.147108 -1.952015 -0.679982 18 6 0 4.161686 -1.022891 0.088927 19 1 0 4.534558 -0.100718 0.528725 20 1 0 4.468011 -1.871434 0.705612 21 1 0 4.580571 -1.171344 -0.907153 22 8 0 2.154961 -1.982195 -0.670241 23 8 0 1.990693 -0.131222 0.572102 24 1 0 0.742898 2.308677 -1.763158 25 7 0 0.273964 1.966560 -0.932126 26 1 0 0.900617 1.292289 -0.500928 27 6 0 0.022032 3.074603 -0.009471 28 1 0 -0.655364 3.791916 -0.477964 29 1 0 -0.473835 2.690948 0.884756 30 1 0 0.927004 3.608394 0.305578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.036508 0.000000 3 H 3.093607 0.983480 0.000000 4 H 2.770352 0.958590 1.524827 0.000000 5 C 1.504007 3.174078 3.638474 2.952729 0.000000 6 H 2.119081 3.570762 4.146106 3.091655 1.087788 7 H 2.151565 4.114588 4.529691 4.007041 1.092799 8 H 2.130129 2.509856 3.133407 2.536991 1.091646 9 C 3.953085 5.416258 4.749669 5.152551 5.451737 10 N 1.338390 3.307530 3.066120 3.383679 2.436391 11 H 1.995705 3.690915 3.196041 3.737649 3.343094 12 C 2.470088 3.532965 3.372114 3.940503 2.881391 13 H 3.327790 4.303951 3.944304 4.776403 3.936405 14 H 2.840104 2.821198 2.743418 3.434796 3.012900 15 H 2.800416 4.194514 4.233082 4.539437 2.756517 16 O 1.241124 3.470247 3.444206 2.911881 2.387131 17 H 2.521960 4.407181 4.049239 3.910322 3.904659 18 C 5.439428 6.810483 6.086094 6.541499 6.932850 19 H 5.989768 7.109145 6.290349 6.971954 7.493098 20 H 5.770554 7.531929 6.870434 7.228484 7.226616 21 H 5.913440 7.056978 6.358573 6.691555 7.374354 22 O 3.495741 5.222775 4.749208 4.749100 4.902800 23 O 3.588341 4.820499 4.073442 4.764120 5.068405 24 H 4.694356 3.275647 2.358077 3.520613 5.690379 25 N 3.952528 2.813709 1.830398 3.180765 4.952220 26 H 3.606856 3.326681 2.394728 3.506294 4.835016 27 C 4.805933 3.593915 2.712722 4.228414 5.672714 28 H 5.405628 3.585580 2.852574 4.341790 6.058932 29 H 4.411351 3.639105 2.886518 4.330540 5.196811 30 H 5.616643 4.645743 3.725037 5.214165 6.610228 6 7 8 9 10 6 H 0.000000 7 H 1.781168 0.000000 8 H 1.782014 1.776013 0.000000 9 C 5.822120 5.949534 5.947856 0.000000 10 N 3.322208 2.738797 2.743266 3.659170 0.000000 11 H 4.109556 3.704548 3.659850 2.754489 1.017888 12 C 3.949401 2.897074 2.785190 4.878181 1.449922 13 H 4.992158 3.881232 3.869433 4.851138 2.069474 14 H 4.033988 3.249922 2.517865 5.395914 2.106999 15 H 3.826511 2.375389 2.754984 5.650098 2.108720 16 O 2.482140 3.113675 3.079789 3.375806 2.252127 17 H 4.060655 4.509646 4.540242 1.924990 2.875788 18 C 7.260748 7.395413 7.449416 1.501900 5.110696 19 H 7.934073 7.935845 7.907434 2.135637 5.449752 20 H 7.530063 7.564206 7.862736 2.122576 5.466554 21 H 7.573129 7.941946 7.879586 2.138852 5.772999 22 O 5.052702 5.461530 5.531478 1.309102 3.659043 23 O 5.640325 5.525972 5.411574 1.223080 2.936757 24 H 6.165847 6.535835 5.391255 4.214142 4.357314 25 N 5.554441 5.715482 4.657121 3.919573 3.455580 26 H 5.438490 5.533039 4.761193 2.931251 3.030931 27 C 6.443732 6.269486 5.242179 4.848493 3.993603 28 H 6.794840 6.694088 5.452679 5.842889 4.716987 29 H 6.088606 5.636129 4.781323 4.913695 3.413690 30 H 7.386976 7.164771 6.260344 4.925072 4.710143 11 12 13 14 15 11 H 0.000000 12 C 2.128571 0.000000 13 H 2.304990 1.089541 0.000000 14 H 2.740381 1.094350 1.779170 0.000000 15 H 2.941815 1.091962 1.763278 1.780880 0.000000 16 O 2.426160 3.595909 4.319383 3.941857 4.005904 17 H 2.431351 4.314477 4.712293 4.777539 4.909064 18 C 4.169233 6.259169 6.089896 6.798165 7.027458 19 H 4.446844 6.421057 6.086994 6.920451 7.255633 20 H 4.583636 6.626853 6.439664 7.299185 7.271477 21 H 4.878079 6.996395 6.928688 7.442042 7.787704 22 O 3.010241 5.058354 5.292868 5.560552 5.700547 23 O 1.930172 3.942538 3.783712 4.428563 4.812249 24 H 3.895719 4.829585 4.938052 4.428132 5.881510 25 N 3.044702 3.832489 3.928685 3.466789 4.895510 26 H 2.376907 3.673117 3.686978 3.605722 4.732872 27 C 3.639575 3.870020 3.667486 3.408042 4.925654 28 H 4.526545 4.429032 4.336190 3.729937 5.411970 29 H 3.188585 3.001637 2.674536 2.608817 4.018469 30 H 4.176247 4.634492 4.224392 4.324936 5.692467 16 17 18 19 20 16 O 0.000000 17 H 1.587601 0.000000 18 C 4.793273 3.246872 0.000000 19 H 5.504623 4.045132 1.087593 0.000000 20 H 5.123394 3.599272 1.092776 1.780773 0.000000 21 H 5.096808 3.528416 1.090724 1.791676 1.761762 22 O 2.591229 1.008352 2.350223 3.261895 2.693592 23 O 3.390840 2.365299 2.396194 2.544418 3.030391 24 H 4.653085 4.414766 5.120320 5.043272 6.119201 25 N 4.114483 4.022585 5.009366 4.955843 5.916283 26 H 3.640008 3.258578 4.042593 4.025690 4.918452 27 C 5.234688 5.194447 5.825451 5.543934 6.688898 28 H 5.887493 6.023492 6.834304 6.565159 7.728089 29 H 5.055235 5.160714 5.992829 5.744924 6.728243 30 H 5.951188 5.651365 5.653222 5.178973 6.536611 21 22 23 24 25 21 H 0.000000 22 O 2.568499 0.000000 23 O 3.158721 2.235286 0.000000 24 H 5.250812 4.647577 3.600492 0.000000 25 N 5.328595 4.381711 3.100088 1.013686 0.000000 26 H 4.447085 3.510596 2.089507 1.628234 1.016498 27 C 6.293979 5.527857 3.806726 2.044923 1.463736 28 H 7.227252 6.424582 4.847192 2.409742 2.098056 29 H 6.608726 5.582728 3.759826 2.939051 2.094040 30 H 6.137196 5.806444 3.897076 2.450067 2.157311 26 27 28 29 30 26 H 0.000000 27 C 2.046970 0.000000 28 H 2.944442 1.092195 0.000000 29 H 2.401143 1.092116 1.761275 0.000000 30 H 2.452650 1.096887 1.775249 1.771864 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8331994 0.5380141 0.4093379 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 797.2232304476 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 797.2035699093 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.77D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000169 -0.002080 0.001119 Rot= 1.000000 0.000265 -0.000038 -0.000049 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15214512. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2249. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 2249 1960. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2249. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 2247 2237. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.941439694 A.U. after 13 cycles NFock= 13 Conv=0.97D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000035755 -0.000033187 0.000015097 2 8 -0.000009222 -0.000004090 0.000015277 3 1 -0.000018551 0.000011790 0.000016275 4 1 -0.000003809 0.000014848 0.000006553 5 6 -0.000037534 -0.000042777 0.000011312 6 1 0.000011789 -0.000043723 0.000093615 7 1 -0.000000202 0.000053591 -0.000018460 8 1 0.000039747 -0.000081550 -0.000041507 9 6 -0.000020518 -0.000021534 -0.000010409 10 7 -0.000036865 0.000009311 -0.000019583 11 1 -0.000005121 0.000003465 -0.000016608 12 6 -0.000020090 0.000041837 -0.000102240 13 1 -0.000018065 0.000069228 -0.000089807 14 1 0.000029445 -0.000016742 -0.000093825 15 1 -0.000019475 0.000090156 -0.000071012 16 8 -0.000026984 -0.000038055 0.000097604 17 1 0.000010678 -0.000051805 0.000044266 18 6 0.000025071 -0.000014734 -0.000025685 19 1 -0.000013041 -0.000015264 0.000010263 20 1 0.000018415 0.000029439 -0.000090846 21 1 -0.000028562 0.000080181 0.000011342 22 8 0.000025953 -0.000004633 0.000068564 23 8 0.000006841 -0.000023551 -0.000046997 24 1 -0.000049402 0.000035284 0.000028325 25 7 0.000000086 0.000020594 0.000034768 26 1 -0.000026460 0.000024418 -0.000043258 27 6 0.000014648 -0.000016508 0.000036960 28 1 0.000034312 -0.000011372 0.000108522 29 1 0.000053551 -0.000028924 0.000033402 30 1 0.000027610 -0.000035693 0.000038092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108522 RMS 0.000042136 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 = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 6.39278 # 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 6 0 -1.249929 -1.565169 -0.000179 2 8 0 -2.155140 0.779040 -1.713824 3 1 0 -1.305412 1.184860 -1.430017 4 1 0 -1.879286 0.002296 -2.203169 5 6 0 -2.713261 -1.898813 -0.097111 6 1 0 -2.850165 -2.636433 -0.884786 7 1 0 -3.085282 -2.300527 0.848622 8 1 0 -3.273465 -0.993514 -0.338848 9 6 0 2.661824 -0.993718 0.020416 10 7 0 -0.866840 -0.699044 0.945567 11 1 0 0.117662 -0.441592 0.921578 12 6 0 -1.770822 0.126599 1.722435 13 1 0 -1.186061 0.672052 2.462483 14 1 0 -2.296849 0.841907 1.082736 15 1 0 -2.503857 -0.481222 2.256808 16 8 0 -0.430573 -2.094602 -0.767451 17 1 0 1.148451 -1.960309 -0.673121 18 6 0 4.162045 -1.020476 0.086278 19 1 0 4.533103 -0.100035 0.531150 20 1 0 4.472505 -1.872555 0.695876 21 1 0 4.578996 -1.160544 -0.911905 22 8 0 2.156364 -1.988718 -0.663868 23 8 0 1.989719 -0.130902 0.567887 24 1 0 0.736869 2.314145 -1.762023 25 7 0 0.271549 1.968712 -0.930320 26 1 0 0.899769 1.292181 -0.504951 27 6 0 0.025397 3.072974 -0.001555 28 1 0 -0.653028 3.793421 -0.463679 29 1 0 -0.466912 2.686081 0.893189 30 1 0 0.932631 3.603908 0.311782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.041595 0.000000 3 H 3.100028 0.983501 0.000000 4 H 2.776005 0.958585 1.524977 0.000000 5 C 1.504012 3.177445 3.642487 2.957230 0.000000 6 H 2.119172 3.582711 4.157622 3.105419 1.087778 7 H 2.151682 4.112788 4.528582 4.008847 1.092788 8 H 2.129831 2.506623 3.131964 2.532008 1.091710 9 C 3.953327 5.417879 4.752781 5.153451 5.452023 10 N 1.338418 3.304060 3.063468 3.381045 2.436368 11 H 1.995587 3.687942 3.193819 3.734820 3.342954 12 C 2.469981 3.518701 3.357749 3.929069 2.881185 13 H 3.327752 4.288601 3.927947 4.764183 3.936140 14 H 2.839499 2.800854 2.722956 3.417086 3.012803 15 H 2.800226 4.180405 4.219571 4.529379 2.755784 16 O 1.241108 3.482466 3.458208 2.925241 2.387122 17 H 2.522145 4.415972 4.060348 3.919191 3.904919 18 C 5.440003 6.810687 6.087343 6.541049 6.933609 19 H 5.989357 7.109520 6.291692 6.971780 7.492670 20 H 5.772801 7.534142 6.873975 7.229439 7.229436 21 H 5.913657 7.053627 6.355754 6.687972 7.374682 22 O 3.496099 5.229910 4.758411 4.756055 4.903320 23 O 3.588195 4.818097 4.071945 4.760850 5.068111 24 H 4.701121 3.274536 2.357207 3.519023 5.694238 25 N 3.958329 2.813898 1.830554 3.180099 4.955913 26 H 3.611156 3.325230 2.393760 3.502984 4.837640 27 C 4.810284 3.598436 2.715977 4.231310 5.676975 28 H 5.411618 3.592450 2.857272 4.347662 6.064690 29 H 4.414107 3.644645 2.890334 4.334159 5.200771 30 H 5.619630 4.649440 3.727532 5.215694 6.613596 6 7 8 9 10 6 H 0.000000 7 H 1.781241 0.000000 8 H 1.782250 1.775889 0.000000 9 C 5.822364 5.951715 5.946152 0.000000 10 N 3.322235 2.737815 2.743771 3.659810 0.000000 11 H 4.109534 3.704027 3.659649 2.754941 1.017890 12 C 3.949295 2.895219 2.785943 4.878559 1.449964 13 H 4.991946 3.879151 3.870248 4.852288 2.069502 14 H 4.034371 3.248281 2.518621 5.393188 2.106720 15 H 3.825504 2.372954 2.755390 5.652289 2.108703 16 O 2.482292 3.114736 3.078657 3.375737 2.252185 17 H 4.060896 4.511757 4.538697 1.924991 2.876167 18 C 7.261224 7.398882 7.447702 1.501904 5.111886 19 H 7.934156 7.936167 7.905549 2.135698 5.448847 20 H 7.530172 7.571436 7.864059 2.123009 5.472484 21 H 7.574392 7.946079 7.875115 2.138364 5.772375 22 O 5.053085 5.464404 5.529838 1.309106 3.659686 23 O 5.640250 5.526457 5.409933 1.223070 2.936896 24 H 6.176130 6.536016 5.389695 4.221907 4.356861 25 N 5.563680 5.714836 4.657440 3.923430 3.454245 26 H 5.444289 5.533565 4.761079 2.933631 3.031483 27 C 6.453393 6.266869 5.247150 4.846568 3.990144 28 H 6.807920 6.691353 5.458665 5.842885 4.713167 29 H 6.096740 5.632415 4.788953 4.908324 3.409070 30 H 7.394807 7.161995 6.265050 4.920688 4.706929 11 12 13 14 15 11 H 0.000000 12 C 2.128517 0.000000 13 H 2.305273 1.089557 0.000000 14 H 2.739197 1.094342 1.779438 0.000000 15 H 2.942239 1.091944 1.763216 1.781003 0.000000 16 O 2.426071 3.595765 4.319445 3.940718 4.005951 17 H 2.431480 4.314630 4.712885 4.775515 4.910351 18 C 4.170116 6.260328 6.092063 6.795491 7.031092 19 H 4.445809 6.419501 6.085639 6.916628 7.255481 20 H 4.589473 6.635479 6.450992 7.303569 7.282990 21 H 4.876685 6.994045 6.926816 7.434086 7.789033 22 O 3.010572 5.058834 5.293918 5.558252 5.702680 23 O 1.930343 3.942203 3.784153 4.425618 4.813254 24 H 3.896051 4.818228 4.923472 4.411755 5.870894 25 N 3.043480 3.821227 3.913703 3.452355 4.884962 26 H 2.377530 3.667682 3.679798 3.597480 4.728313 27 C 3.634950 3.857418 3.647402 3.397966 4.912194 28 H 4.521973 4.412952 4.311554 3.715506 5.394368 29 H 3.181960 2.989779 2.652578 2.604913 4.005048 30 H 4.171582 4.624963 4.208343 4.318860 5.681625 16 17 18 19 20 16 O 0.000000 17 H 1.587530 0.000000 18 C 4.793197 3.246802 0.000000 19 H 5.504793 4.045585 1.087570 0.000000 20 H 5.121602 3.595996 1.092718 1.781190 0.000000 21 H 5.097952 3.530620 1.090796 1.791422 1.761607 22 O 2.591174 1.008356 2.350100 3.262527 2.688291 23 O 3.390731 2.365283 2.396307 2.543836 3.035451 24 H 4.667884 4.430131 5.125207 5.049584 6.125741 25 N 4.126744 4.033896 5.010456 4.957464 5.920125 26 H 3.648152 3.266316 4.042324 4.026523 4.921584 27 C 5.243886 5.200595 5.820301 5.538156 6.687409 28 H 5.900049 6.032795 6.830885 6.560842 7.727804 29 H 5.061024 5.162525 5.984723 5.735300 6.724429 30 H 5.957859 5.654832 5.644900 5.170175 6.532219 21 22 23 24 25 21 H 0.000000 22 O 2.572264 0.000000 23 O 3.155043 2.235278 0.000000 24 H 5.249581 4.662139 3.602273 0.000000 25 N 5.324159 4.391443 3.099211 1.013694 0.000000 26 H 4.440516 3.516900 2.089053 1.628243 1.016509 27 C 6.283842 5.531763 3.801006 2.044813 1.463760 28 H 7.219193 6.431632 4.842371 2.409517 2.098133 29 H 6.596671 5.582092 3.751833 2.938976 2.094070 30 H 6.123184 5.807485 3.889966 2.449996 2.157247 26 27 28 29 30 26 H 0.000000 27 C 2.046743 0.000000 28 H 2.944331 1.092183 0.000000 29 H 2.401160 1.092072 1.761231 0.000000 30 H 2.451982 1.096879 1.775266 1.771768 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8329578 0.5385094 0.4087821 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 797.1892272477 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 797.1695463069 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.77D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000151 -0.002159 0.001305 Rot= 1.000000 0.000254 -0.000034 -0.000039 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15268608. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 2254. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2252 1958. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2254. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1991 546. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.941473008 A.U. after 13 cycles NFock= 13 Conv=0.98D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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= 2.2705, EpsInf= 2.2374) 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845792836. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 1.19D-01 6.14D-02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 2.06D-02 5.74D-02. 87 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 4.65D-04 3.55D-03. 87 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 5.03D-06 3.82D-04. 87 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.85D-08 2.44D-05. 87 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 2.03D-10 1.60D-06. 80 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 8.58D-13 7.53D-08. 13 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.56D-15 5.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 615 with 93 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. D2PCM: C-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 6 0.000038458 -0.000034910 0.000010730 2 8 -0.000007942 0.000000939 -0.000021128 3 1 -0.000017217 0.000012428 0.000017381 4 1 -0.000008546 0.000023984 0.000002863 5 6 -0.000037504 -0.000040760 0.000009279 6 1 0.000010169 -0.000040796 0.000087746 7 1 -0.000000609 0.000050823 -0.000024183 8 1 0.000038836 -0.000082481 -0.000039596 9 6 -0.000020130 -0.000024214 -0.000011267 10 7 -0.000035662 0.000005889 -0.000020219 11 1 -0.000005313 0.000002473 -0.000014094 12 6 -0.000011692 0.000040018 -0.000107220 13 1 -0.000023130 0.000061726 -0.000090072 14 1 0.000013568 -0.000033534 -0.000027466 15 1 -0.000021425 0.000085433 -0.000070793 16 8 -0.000031962 -0.000033309 0.000102882 17 1 0.000011449 -0.000050402 0.000044422 18 6 0.000022135 -0.000016410 -0.000026750 19 1 -0.000012017 -0.000011433 0.000008351 20 1 0.000018374 0.000031367 -0.000086660 21 1 -0.000029182 0.000076052 0.000011190 22 8 0.000027342 -0.000001502 0.000069669 23 8 0.000006121 -0.000024900 -0.000043452 24 1 -0.000045390 0.000031703 0.000026195 25 7 0.000003317 0.000018489 0.000031938 26 1 -0.000023931 0.000021972 -0.000037431 27 6 0.000018426 -0.000012376 0.000034239 28 1 0.000034608 -0.000009307 0.000100573 29 1 0.000061236 -0.000016850 0.000031724 30 1 0.000027614 -0.000030111 0.000031150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107220 RMS 0.000040172 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 = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 6.49269 # 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 6 0 -1.249706 -1.570445 0.002679 2 8 0 -2.157188 0.780138 -1.714438 3 1 0 -1.308701 1.187033 -1.428499 4 1 0 -1.879369 0.004670 -2.204635 5 6 0 -2.713075 -1.903507 -0.095550 6 1 0 -2.848465 -2.648695 -0.876289 7 1 0 -3.088797 -2.295132 0.852894 8 1 0 -3.271101 -0.999684 -0.347817 9 6 0 2.661892 -0.995416 0.020757 10 7 0 -0.868265 -0.697938 0.943198 11 1 0 0.116350 -0.440916 0.919194 12 6 0 -1.773401 0.132879 1.713107 13 1 0 -1.189812 0.682663 2.450854 14 1 0 -2.298018 0.844279 1.068167 15 1 0 -2.507733 -0.471246 2.249802 16 8 0 -0.429001 -2.105576 -0.759108 17 1 0 1.149860 -1.969291 -0.665228 18 6 0 4.162324 -1.017738 0.083411 19 1 0 4.531412 -0.099122 0.533596 20 1 0 4.477588 -1.873440 0.685255 21 1 0 4.576880 -1.148671 -0.917069 22 8 0 2.157813 -1.995930 -0.656440 23 8 0 1.988510 -0.130794 0.563752 24 1 0 0.730535 2.319487 -1.760957 25 7 0 0.269077 1.971072 -0.928342 26 1 0 0.898766 1.292134 -0.509029 27 6 0 0.029843 3.071832 0.006387 28 1 0 -0.649971 3.795325 -0.448830 29 1 0 -0.457946 2.682103 0.902297 30 1 0 0.939698 3.599923 0.316880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.049141 0.000000 3 H 3.107320 0.983491 0.000000 4 H 2.783828 0.958555 1.525133 0.000000 5 C 1.504003 3.183043 3.646979 2.963857 0.000000 6 H 2.119254 3.596839 4.169966 3.121537 1.087745 7 H 2.151811 4.112952 4.527579 4.012517 1.092741 8 H 2.129472 2.505239 3.130594 2.528521 1.091755 9 C 3.953680 5.420980 4.756999 5.155152 5.452378 10 N 1.338410 3.302887 3.061380 3.380065 2.436333 11 H 1.995481 3.687271 3.192593 3.733597 3.342831 12 C 2.470047 3.509174 3.346173 3.921271 2.881162 13 H 3.327709 4.277263 3.913810 4.754865 3.936087 14 H 2.839914 2.786905 2.707318 3.404621 3.012779 15 H 2.800077 4.171816 4.209212 4.523643 2.755760 16 O 1.241066 3.496661 3.473217 2.940451 2.387077 17 H 2.522518 4.426824 4.073019 3.929697 3.905268 18 C 5.440779 6.811816 6.089253 6.540834 6.934530 19 H 5.988990 7.110846 6.293722 6.971857 7.492277 20 H 5.775779 7.537921 6.878633 7.231159 7.232993 21 H 5.913793 7.050091 6.352727 6.683650 7.374830 22 O 3.496665 5.238812 4.769073 4.764257 4.903946 23 O 3.587958 4.817340 4.071527 4.758446 5.067750 24 H 4.707796 3.272721 2.356155 3.516650 5.697869 25 N 3.964322 2.814788 1.831463 3.179855 4.959751 26 H 3.615541 3.324757 2.393613 3.500097 4.840298 27 C 4.815391 3.605025 2.720857 4.235704 5.682251 28 H 5.418029 3.600670 2.863017 4.354691 6.071070 29 H 4.418185 3.654066 2.896831 4.340751 5.206642 30 H 5.623604 4.654905 3.731445 5.218335 6.618201 6 7 8 9 10 6 H 0.000000 7 H 1.781247 0.000000 8 H 1.782453 1.775705 0.000000 9 C 5.822548 5.954170 5.944432 0.000000 10 N 3.322225 2.736777 2.744339 3.660792 0.000000 11 H 4.109522 3.703441 3.659558 2.755802 1.017891 12 C 3.949416 2.892312 2.788049 4.879439 1.449927 13 H 4.991890 3.876453 3.872289 4.853550 2.069415 14 H 4.035439 3.244622 2.520338 5.392796 2.106714 15 H 3.824896 2.369714 2.758551 5.654062 2.108663 16 O 2.482442 3.115927 3.077287 3.375539 2.252165 17 H 4.061125 4.514098 4.537156 1.924902 2.876838 18 C 7.261694 7.402877 7.445944 1.501905 5.113543 19 H 7.934147 7.936750 7.903614 2.135756 5.448198 20 H 7.530638 7.579981 7.865931 2.123496 5.479642 21 H 7.575453 7.950456 7.870010 2.137799 5.771772 22 O 5.053441 5.467589 5.528189 1.309092 3.660707 23 O 5.640024 5.526935 5.408275 1.223053 2.937140 24 H 6.186656 6.535612 5.387667 4.230039 4.355854 25 N 5.573511 5.713897 4.657818 3.927646 3.452509 26 H 5.450391 5.533893 4.760905 2.936354 3.031789 27 C 6.464379 6.264725 5.253469 4.844625 3.986900 28 H 6.822133 6.688499 5.465587 5.842957 4.709013 29 H 6.106992 5.629980 4.799186 4.902514 3.405100 30 H 7.403990 7.160151 6.271287 4.916379 4.704531 11 12 13 14 15 11 H 0.000000 12 C 2.128544 0.000000 13 H 2.305314 1.089546 0.000000 14 H 2.739177 1.094194 1.779344 0.000000 15 H 2.942320 1.091903 1.763192 1.780688 0.000000 16 O 2.425943 3.595823 4.319372 3.941295 4.005709 17 H 2.431967 4.315211 4.713480 4.775845 4.911163 18 C 4.171470 6.262001 6.094383 6.795062 7.034313 19 H 4.445029 6.418391 6.084363 6.914976 7.254888 20 H 4.596439 6.645048 6.463004 7.310366 7.294427 21 H 4.875357 6.991872 6.924697 7.428138 7.789719 22 O 3.011356 5.059746 5.294973 5.558371 5.704229 23 O 1.930673 3.942400 3.784785 4.424876 4.814029 24 H 3.896185 4.808334 4.909815 4.399127 5.861805 25 N 3.042105 3.811551 3.899657 3.441757 4.876084 26 H 2.378121 3.663637 3.673489 3.592708 4.724922 27 C 3.630440 3.847339 3.629201 3.392389 4.901591 28 H 4.517132 4.398815 4.288153 3.704863 5.379361 29 H 3.175429 2.981002 2.632758 2.605950 3.995123 30 H 4.167622 4.618523 4.195124 4.317501 5.674098 16 17 18 19 20 16 O 0.000000 17 H 1.587510 0.000000 18 C 4.793067 3.246668 0.000000 19 H 5.504783 4.045937 1.087543 0.000000 20 H 5.120028 3.592599 1.092627 1.781601 0.000000 21 H 5.098967 3.532890 1.090853 1.791103 1.761417 22 O 2.591171 1.008344 2.349958 3.263134 2.682630 23 O 3.390293 2.365121 2.396427 2.543278 3.040902 24 H 4.682885 4.446355 5.129906 5.055819 6.132291 25 N 4.139446 4.046167 5.011387 4.958878 5.924148 26 H 3.656493 3.274804 4.041943 4.027254 4.924950 27 C 5.253767 5.207535 5.814457 5.531457 6.685732 28 H 5.913184 6.042931 6.826934 6.555807 7.727413 29 H 5.067837 5.165039 5.975473 5.724058 6.720086 30 H 5.965217 5.659050 5.635833 5.160456 6.527639 21 22 23 24 25 21 H 0.000000 22 O 2.576366 0.000000 23 O 3.150963 2.235233 0.000000 24 H 5.247346 4.677596 3.604255 0.000000 25 N 5.318843 4.402086 3.098489 1.013698 0.000000 26 H 4.433120 3.523961 2.088809 1.628214 1.016508 27 C 6.272238 5.536227 3.795239 2.044627 1.463771 28 H 7.209877 6.439363 4.837491 2.409476 2.098209 29 H 6.582886 5.581742 3.743280 2.938861 2.094127 30 H 6.107444 5.809022 3.883195 2.449627 2.157190 26 27 28 29 30 26 H 0.000000 27 C 2.046461 0.000000 28 H 2.944177 1.092159 0.000000 29 H 2.400941 1.092008 1.761160 0.000000 30 H 2.451467 1.096870 1.775258 1.771586 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8322410 0.5388650 0.4081663 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 797.0634265750 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 797.0437381648 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.76D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000247 -0.002120 0.001157 Rot= 1.000000 0.000276 0.000028 -0.000012 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15282147. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2255. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2254 2251. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2255. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2253 1959. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.941502955 A.U. after 14 cycles NFock= 14 Conv=0.41D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000019079 -0.000022953 0.000011249 2 8 -0.000008422 0.000001082 0.000005934 3 1 -0.000019252 0.000011086 0.000005549 4 1 0.000000433 0.000015698 -0.000007738 5 6 -0.000024253 -0.000029967 0.000005454 6 1 0.000009114 -0.000042745 0.000069539 7 1 -0.000009980 0.000043346 -0.000011367 8 1 0.000029963 -0.000062522 -0.000043531 9 6 -0.000013049 -0.000017065 -0.000004023 10 7 -0.000016451 -0.000003103 -0.000023852 11 1 -0.000007567 0.000003805 -0.000011642 12 6 -0.000015476 0.000030692 -0.000053579 13 1 -0.000022316 0.000048988 -0.000065926 14 1 0.000000711 -0.000000829 -0.000077661 15 1 -0.000017099 0.000053576 -0.000038688 16 8 -0.000013952 -0.000036779 0.000070581 17 1 0.000007990 -0.000046901 0.000043202 18 6 0.000013905 -0.000003589 -0.000023397 19 1 -0.000011334 -0.000004288 0.000008244 20 1 0.000020772 0.000018912 -0.000073161 21 1 -0.000024021 0.000069134 -0.000002336 22 8 0.000018260 -0.000014388 0.000057710 23 8 0.000001151 -0.000016248 -0.000031867 24 1 -0.000038474 0.000027529 0.000015902 25 7 -0.000003450 0.000015322 0.000023146 26 1 -0.000017391 0.000012311 -0.000029894 27 6 0.000022853 -0.000006206 0.000033196 28 1 0.000029650 -0.000000903 0.000087416 29 1 0.000054631 -0.000019284 0.000039783 30 1 0.000033975 -0.000023710 0.000021758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087416 RMS 0.000032105 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 = 0.09987 NET REACTION COORDINATE UP TO THIS POINT = 6.59256 # 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 6 0 -1.249600 -1.575605 0.005402 2 8 0 -2.159161 0.780759 -1.714104 3 1 0 -1.311965 1.189262 -1.426659 4 1 0 -1.879162 0.007265 -2.206168 5 6 0 -2.713005 -1.907987 -0.094407 6 1 0 -2.846745 -2.660903 -0.868049 7 1 0 -3.092833 -2.289177 0.856702 8 1 0 -3.268572 -1.005621 -0.357687 9 6 0 2.661767 -0.997034 0.021317 10 7 0 -0.869812 -0.697281 0.941207 11 1 0 0.114859 -0.440481 0.917198 12 6 0 -1.776262 0.138539 1.704228 13 1 0 -1.193925 0.692737 2.439680 14 1 0 -2.299508 0.845893 1.053795 15 1 0 -2.511655 -0.462113 2.243365 16 8 0 -0.427515 -2.116018 -0.751162 17 1 0 1.151066 -1.978240 -0.657037 18 6 0 4.162427 -1.014675 0.080391 19 1 0 4.529508 -0.097876 0.535889 20 1 0 4.482835 -1.874013 0.674258 21 1 0 4.574311 -1.136253 -0.922513 22 8 0 2.159074 -2.003211 -0.648555 23 8 0 1.987098 -0.130623 0.559846 24 1 0 0.724212 2.324635 -1.760161 25 7 0 0.266640 1.973457 -0.926531 26 1 0 0.897619 1.291913 -0.513339 27 6 0 0.034940 3.070837 0.014168 28 1 0 -0.646382 3.797431 -0.433859 29 1 0 -0.447916 2.678387 0.911534 30 1 0 0.947662 3.595998 0.321249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.055561 0.000000 3 H 3.114351 0.983484 0.000000 4 H 2.791571 0.958550 1.525275 0.000000 5 C 1.503993 3.187400 3.651131 2.970356 0.000000 6 H 2.119354 3.610210 4.182268 3.137818 1.087792 7 H 2.152069 4.111604 4.526010 4.015944 1.092786 8 H 2.129076 2.502361 3.128661 2.524535 1.091896 9 C 3.953959 5.423428 4.760994 5.156582 5.452651 10 N 1.338441 3.301166 3.059629 3.379518 2.436323 11 H 1.995402 3.685966 3.191482 3.732561 3.342714 12 C 2.470156 3.499151 3.334973 3.913952 2.881119 13 H 3.327790 4.265366 3.899878 4.745874 3.936111 14 H 2.839910 2.772221 2.691802 3.392248 3.012176 15 H 2.800201 4.162997 4.199449 4.518706 2.756134 16 O 1.241072 3.509583 3.487610 2.955106 2.387063 17 H 2.522724 4.437011 4.085573 3.940091 3.905449 18 C 5.441536 6.812215 6.090772 6.540146 6.935426 19 H 5.988589 7.111453 6.295326 6.971441 7.491848 20 H 5.779034 7.541100 6.883110 7.232639 7.236858 21 H 5.913713 7.045650 6.349049 6.678527 7.374708 22 O 3.497080 5.247193 4.779690 4.772371 4.904417 23 O 3.587701 4.815903 4.070886 4.755819 5.067350 24 H 4.714342 3.271011 2.355061 3.513784 5.701253 25 N 3.970306 2.815548 1.832235 3.179284 4.963500 26 H 3.619710 3.323705 2.393105 3.496641 4.842672 27 C 4.820741 3.611850 2.725887 4.240183 5.687854 28 H 5.424605 3.609410 2.869006 4.361901 6.077660 29 H 4.422694 3.663786 2.903657 4.347807 5.213192 30 H 5.627895 4.660534 3.735435 5.220897 6.623225 6 7 8 9 10 6 H 0.000000 7 H 1.781433 0.000000 8 H 1.782798 1.775709 0.000000 9 C 5.822640 5.956754 5.942444 0.000000 10 N 3.322271 2.735525 2.745223 3.661707 0.000000 11 H 4.109560 3.702786 3.659553 2.756645 1.017890 12 C 3.949610 2.888852 2.790625 4.880349 1.449982 13 H 4.991972 3.873433 3.874770 4.854911 2.069449 14 H 4.036158 3.239888 2.521799 5.392276 2.106678 15 H 3.824639 2.366171 2.762933 5.655787 2.108688 16 O 2.482587 3.117551 3.075615 3.375279 2.252233 17 H 4.061163 4.516499 4.535284 1.924876 2.877358 18 C 7.262101 7.407146 7.443907 1.501927 5.115191 19 H 7.934057 7.937557 7.901426 2.135820 5.447589 20 H 7.531311 7.589228 7.867867 2.124079 5.486965 21 H 7.576253 7.954869 7.864281 2.137294 5.771016 22 O 5.053609 5.470841 5.526222 1.309129 3.661550 23 O 5.639791 5.527492 5.406436 1.223054 2.937426 24 H 6.197030 6.534911 5.385151 4.238074 4.355488 25 N 5.583358 5.712795 4.657920 3.931777 3.451494 26 H 5.456266 5.533979 4.760256 2.938937 3.032558 27 C 6.475744 6.262793 5.260131 4.842297 3.984556 28 H 6.836680 6.685616 5.472750 5.842767 4.705652 29 H 6.117950 5.628080 4.810295 4.896052 3.402059 30 H 7.413553 7.158742 6.277936 4.911625 4.703169 11 12 13 14 15 11 H 0.000000 12 C 2.128619 0.000000 13 H 2.305439 1.089560 0.000000 14 H 2.739085 1.094166 1.779451 0.000000 15 H 2.942408 1.091904 1.763131 1.780719 0.000000 16 O 2.425906 3.595982 4.319486 3.941465 4.005775 17 H 2.432415 4.315735 4.714101 4.775891 4.911873 18 C 4.172859 6.263767 6.096885 6.794545 7.037553 19 H 4.444311 6.417448 6.083352 6.913349 7.254386 20 H 4.603612 6.654885 6.475378 7.317248 7.306055 21 H 4.873946 6.989609 6.922578 7.421866 7.790260 22 O 3.012063 5.060588 5.296029 5.558268 5.705602 23 O 1.931059 3.942706 3.785577 4.424088 4.814862 24 H 3.896848 4.799310 4.897040 4.387244 5.853633 25 N 3.041295 3.802797 3.886498 3.431940 4.868179 26 H 2.379146 3.660261 3.667954 3.588379 4.722200 27 C 3.626459 3.838636 3.612281 3.388340 4.892464 28 H 4.512731 4.385834 4.265695 3.695608 5.365677 29 H 3.169240 2.973835 2.614299 2.608959 3.986920 30 H 4.164358 4.613720 4.183667 4.317849 5.668304 16 17 18 19 20 16 O 0.000000 17 H 1.587375 0.000000 18 C 4.792912 3.246622 0.000000 19 H 5.504678 4.046321 1.087541 0.000000 20 H 5.118782 3.589414 1.092612 1.782130 0.000000 21 H 5.099761 3.535255 1.090984 1.790857 1.761345 22 O 2.591080 1.008353 2.349891 3.263765 2.677011 23 O 3.389822 2.365046 2.396557 2.542734 3.046507 24 H 4.697228 4.462490 5.134194 5.061688 6.138590 25 N 4.151676 4.058417 5.011984 4.959954 5.928056 26 H 3.664224 3.283106 4.041267 4.027780 4.928209 27 C 5.263370 5.214349 5.807920 5.523955 6.683638 28 H 5.925999 6.053016 6.822423 6.550089 7.726710 29 H 5.074573 5.167333 5.965296 5.711698 6.715128 30 H 5.972295 5.663086 5.625925 5.149796 6.522505 21 22 23 24 25 21 H 0.000000 22 O 2.580705 0.000000 23 O 3.146801 2.235262 0.000000 24 H 5.244298 4.693053 3.606328 0.000000 25 N 5.312847 4.412762 3.097813 1.013724 0.000000 26 H 4.425096 3.530919 2.088612 1.628235 1.016546 27 C 6.259622 5.540497 3.789199 2.044543 1.463845 28 H 7.199698 6.447024 4.832418 2.409716 2.098383 29 H 6.567950 5.581006 3.734101 2.938874 2.094278 30 H 6.090462 5.810265 3.876217 2.449196 2.157170 26 27 28 29 30 26 H 0.000000 27 C 2.046228 0.000000 28 H 2.944125 1.092184 0.000000 29 H 2.400633 1.091986 1.761174 0.000000 30 H 2.451091 1.096883 1.775313 1.771464 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8315311 0.5392558 0.4075771 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 796.9430456223 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 796.9233514067 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.76D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000330 -0.002145 0.001350 Rot= 1.000000 0.000252 0.000029 -0.000009 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15377088. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2252. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2256 1716. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2252. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 2153 2042. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.941529934 A.U. after 14 cycles NFock= 14 Conv=0.39D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000034059 -0.000015307 0.000008031 2 8 -0.000001159 -0.000008662 0.000019075 3 1 -0.000017084 0.000009484 0.000005975 4 1 -0.000000485 0.000019235 0.000000079 5 6 -0.000055443 -0.000030463 0.000003095 6 1 0.000008057 -0.000010247 0.000089890 7 1 0.000001627 0.000054143 -0.000056911 8 1 0.000049572 -0.000094828 -0.000029123 9 6 -0.000027002 -0.000026650 -0.000011845 10 7 -0.000020710 -0.000011184 -0.000024550 11 1 -0.000008115 0.000002025 -0.000008063 12 6 -0.000014883 0.000024912 -0.000050311 13 1 -0.000022209 0.000034285 -0.000064154 14 1 0.000001454 -0.000007286 -0.000084521 15 1 -0.000012314 0.000047806 -0.000037215 16 8 -0.000033744 -0.000014756 0.000086039 17 1 0.000007685 -0.000039814 0.000040399 18 6 0.000026003 -0.000026140 -0.000029666 19 1 -0.000012766 -0.000014175 0.000002629 20 1 0.000009870 0.000048629 -0.000085549 21 1 -0.000037619 0.000068779 0.000028206 22 8 0.000030467 0.000018765 0.000073765 23 8 0.000009096 -0.000033071 -0.000040301 24 1 -0.000039014 0.000023162 0.000024026 25 7 0.000005094 0.000017691 0.000039037 26 1 -0.000028216 0.000025984 -0.000035268 27 6 0.000021513 -0.000006262 0.000017121 28 1 0.000045031 -0.000014464 0.000086246 29 1 0.000056515 -0.000016876 0.000023131 30 1 0.000024720 -0.000024715 0.000010732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094828 RMS 0.000036575 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 = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 6.69250 # 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 6 0 -1.249566 -1.580882 0.008179 2 8 0 -2.160862 0.781055 -1.711718 3 1 0 -1.314724 1.191422 -1.423790 4 1 0 -1.879042 0.009885 -2.206378 5 6 0 -2.713005 -1.912522 -0.093553 6 1 0 -2.845106 -2.672448 -0.860554 7 1 0 -3.096954 -2.283999 0.859691 8 1 0 -3.266074 -1.011620 -0.367105 9 6 0 2.661481 -0.998477 0.021925 10 7 0 -0.871511 -0.697170 0.939621 11 1 0 0.113183 -0.440454 0.915666 12 6 0 -1.779522 0.144022 1.694976 13 1 0 -1.198699 0.702812 2.428161 14 1 0 -2.300967 0.846972 1.038317 15 1 0 -2.516236 -0.452892 2.236461 16 8 0 -0.426046 -2.126357 -0.743152 17 1 0 1.152148 -1.986903 -0.648815 18 6 0 4.162343 -1.011387 0.077288 19 1 0 4.527486 -0.096398 0.537910 20 1 0 4.487953 -1.874113 0.663233 21 1 0 4.571378 -1.123729 -0.927943 22 8 0 2.160225 -2.010125 -0.640726 23 8 0 1.985497 -0.130455 0.556175 24 1 0 0.718225 2.329476 -1.759426 25 7 0 0.264559 1.975793 -0.924708 26 1 0 0.896693 1.291699 -0.517508 27 6 0 0.040546 3.069978 0.021606 28 1 0 -0.642141 3.799584 -0.419371 29 1 0 -0.437417 2.675032 0.920451 30 1 0 0.956151 3.592201 0.325087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.060597 0.000000 3 H 3.120970 0.983491 0.000000 4 H 2.798400 0.958548 1.525428 0.000000 5 C 1.503991 3.190404 3.655023 2.975764 0.000000 6 H 2.119424 3.622064 4.193899 3.152686 1.087763 7 H 2.152275 4.108890 4.524288 4.018208 1.092743 8 H 2.128662 2.498632 3.126938 2.519971 1.091943 9 C 3.954197 5.424689 4.764028 5.157372 5.452882 10 N 1.338453 3.298057 3.057602 3.378218 2.436315 11 H 1.995293 3.683275 3.189826 3.730808 3.342581 12 C 2.470108 3.486660 3.322617 3.904928 2.880903 13 H 3.327786 4.250939 3.884550 4.735185 3.936005 14 H 2.839209 2.754391 2.674564 3.377393 3.010932 15 H 2.800368 4.151752 4.188656 4.512095 2.756484 16 O 1.241059 3.521471 3.501525 2.969134 2.387025 17 H 2.522841 4.446054 4.097291 3.949845 3.905542 18 C 5.442229 6.811484 6.091294 6.538843 6.936256 19 H 5.988208 7.110890 6.295885 6.970368 7.491446 20 H 5.782232 7.543014 6.886526 7.233447 7.240719 21 H 5.913434 7.040282 6.344446 6.672886 7.374323 22 O 3.497428 5.254475 4.789401 4.779894 4.904824 23 O 3.587433 4.813158 4.069285 4.752479 5.066935 24 H 4.720967 3.269408 2.353869 3.510850 5.704649 25 N 3.976530 2.815929 1.832609 3.178443 4.967464 26 H 3.624155 3.321979 2.392022 3.492856 4.845275 27 C 4.826497 3.617980 2.730366 4.244161 5.693910 28 H 5.431499 3.617761 2.874671 4.368655 6.084636 29 H 4.427711 3.672291 2.909678 4.354119 5.220359 30 H 5.632620 4.665500 3.738875 5.222991 6.628721 6 7 8 9 10 6 H 0.000000 7 H 1.781450 0.000000 8 H 1.782990 1.775551 0.000000 9 C 5.822667 5.959362 5.940322 0.000000 10 N 3.322263 2.734413 2.745969 3.662647 0.000000 11 H 4.109529 3.702266 3.659387 2.757532 1.017890 12 C 3.949520 2.885934 2.792405 4.881282 1.450052 13 H 4.991862 3.870983 3.876446 4.856475 2.069482 14 H 4.035854 3.235504 2.522104 5.391162 2.106529 15 H 3.824407 2.363405 2.766404 5.657790 2.108694 16 O 2.482710 3.118927 3.074054 3.374948 2.252274 17 H 4.061138 4.518709 4.533346 1.924828 2.877800 18 C 7.262438 7.411416 7.441697 1.501938 5.116838 19 H 7.933905 7.938591 7.899130 2.135875 5.447152 20 H 7.532132 7.598514 7.869589 2.124621 5.494128 21 H 7.576761 7.958969 7.858293 2.136737 5.770164 22 O 5.053744 5.473955 5.524183 1.309121 3.662345 23 O 5.639466 5.528217 5.404433 1.223045 2.937804 24 H 6.206814 6.534487 5.382947 4.245554 4.355767 25 N 5.592877 5.712240 4.658425 3.935433 3.451248 26 H 5.461978 5.534574 4.759888 2.941151 3.034036 27 C 6.486960 6.261898 5.267283 4.839590 3.983216 28 H 6.850905 6.683719 5.480460 5.842093 4.703219 29 H 6.128986 5.627505 4.821877 4.889293 3.400081 30 H 7.423013 7.158435 6.285020 4.906566 4.702840 11 12 13 14 15 11 H 0.000000 12 C 2.128678 0.000000 13 H 2.305588 1.089570 0.000000 14 H 2.738728 1.094186 1.779731 0.000000 15 H 2.942534 1.091907 1.763038 1.780881 0.000000 16 O 2.425843 3.595968 4.319539 3.940768 4.005930 17 H 2.432808 4.316120 4.714746 4.775067 4.912744 18 C 4.174270 6.265592 6.099660 6.793486 7.041120 19 H 4.443776 6.416771 6.082843 6.911449 7.254391 20 H 4.610609 6.664729 6.487953 7.323553 7.318032 21 H 4.872500 6.987191 6.920512 7.414781 7.790877 22 O 3.012740 5.061370 5.297213 5.557376 5.707230 23 O 1.931552 3.943041 3.786525 4.422850 4.815904 24 H 3.898038 4.790390 4.884314 4.375009 5.845548 25 N 3.041075 3.794258 3.873414 3.421934 4.860486 26 H 2.380804 3.657099 3.662571 3.583770 4.719749 27 C 3.623224 3.830670 3.595930 3.384987 4.883988 28 H 4.508964 4.373469 4.243606 3.687069 5.352498 29 H 3.163769 2.967683 2.596611 2.613142 3.979608 30 H 4.161933 4.609820 4.173112 4.319004 5.663356 16 17 18 19 20 16 O 0.000000 17 H 1.587149 0.000000 18 C 4.792660 3.246556 0.000000 19 H 5.504483 4.046632 1.087523 0.000000 20 H 5.117512 3.586333 1.092543 1.782565 0.000000 21 H 5.100358 3.537529 1.091064 1.790548 1.761214 22 O 2.590906 1.008377 2.349787 3.264270 2.671540 23 O 3.389309 2.364925 2.396671 2.542283 3.051900 24 H 4.711328 4.478043 5.137784 5.066862 6.144126 25 N 4.163836 4.070244 5.011981 4.960421 5.931306 26 H 3.672010 3.291159 4.040105 4.027826 4.930889 27 C 5.272994 5.220840 5.800849 5.515899 6.680955 28 H 5.938713 6.062636 6.817270 6.543708 7.725331 29 H 5.081440 5.169424 5.954695 5.698897 6.709706 30 H 5.979424 5.666860 5.615523 5.138628 6.516791 21 22 23 24 25 21 H 0.000000 22 O 2.584928 0.000000 23 O 3.142607 2.235232 0.000000 24 H 5.240494 4.707758 3.608219 0.000000 25 N 5.306198 4.422865 3.096921 1.013735 0.000000 26 H 4.416567 3.537476 2.088255 1.628248 1.016558 27 C 6.246381 5.544292 3.783037 2.044424 1.463877 28 H 7.188772 6.454067 4.827150 2.409889 2.098496 29 H 6.552494 5.579938 3.724777 2.938819 2.094354 30 H 6.072887 5.811080 3.869254 2.448730 2.157096 26 27 28 29 30 26 H 0.000000 27 C 2.045950 0.000000 28 H 2.943999 1.092175 0.000000 29 H 2.400247 1.091950 1.761151 0.000000 30 H 2.450676 1.096882 1.775320 1.771353 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8309445 0.5397543 0.4070084 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 796.8676332193 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 796.8479313622 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.76D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000346 -0.002184 0.001631 Rot= 1.000000 0.000234 0.000018 -0.000011 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15417867. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2266. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 2259 1712. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2266. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2238 1695. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.941554904 A.U. after 14 cycles NFock= 14 Conv=0.41D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000031525 -0.000019380 0.000007960 2 8 -0.000001491 -0.000011756 0.000013665 3 1 -0.000011368 0.000009836 0.000011961 4 1 -0.000003631 0.000022344 0.000008281 5 6 -0.000044142 -0.000025876 0.000001955 6 1 0.000006448 -0.000014412 0.000072621 7 1 -0.000001159 0.000042000 -0.000047976 8 1 0.000042158 -0.000083698 -0.000022643 9 6 -0.000024832 -0.000025941 -0.000011964 10 7 -0.000025187 -0.000003952 -0.000008647 11 1 -0.000008455 -0.000000052 -0.000005467 12 6 -0.000014649 0.000022185 -0.000058105 13 1 -0.000023600 0.000031812 -0.000065855 14 1 0.000011295 -0.000009308 -0.000076651 15 1 -0.000013357 0.000046753 -0.000040633 16 8 -0.000032995 -0.000013453 0.000079921 17 1 0.000007446 -0.000035300 0.000037362 18 6 0.000023347 -0.000026418 -0.000028576 19 1 -0.000012059 -0.000011407 0.000001859 20 1 0.000007777 0.000049478 -0.000080137 21 1 -0.000037459 0.000064040 0.000029480 22 8 0.000029109 0.000019903 0.000068756 23 8 0.000007170 -0.000029920 -0.000035264 24 1 -0.000034420 0.000019709 0.000022062 25 7 0.000003966 0.000014302 0.000041475 26 1 -0.000024433 0.000024339 -0.000031447 27 6 0.000023587 -0.000004022 0.000013836 28 1 0.000044968 -0.000013011 0.000076381 29 1 0.000052110 -0.000016175 0.000019362 30 1 0.000022330 -0.000022619 0.000006427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083698 RMS 0.000033681 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 = 0.09985 NET REACTION COORDINATE UP TO THIS POINT = 6.79235 # 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 6 0 -1.249548 -1.586426 0.011132 2 8 0 -2.162470 0.781465 -1.708377 3 1 0 -1.317167 1.193475 -1.420263 4 1 0 -1.879245 0.012480 -2.205612 5 6 0 -2.713008 -1.917351 -0.092707 6 1 0 -2.843540 -2.683330 -0.853875 7 1 0 -3.100771 -2.280365 0.862181 8 1 0 -3.263848 -1.017849 -0.375224 9 6 0 2.661126 -0.999821 0.022618 10 7 0 -0.873291 -0.697456 0.938328 11 1 0 0.111432 -0.440837 0.914470 12 6 0 -1.782958 0.149813 1.685037 13 1 0 -1.203916 0.712920 2.416331 14 1 0 -2.301479 0.848517 1.021481 15 1 0 -2.521845 -0.442789 2.228305 16 8 0 -0.424545 -2.136967 -0.734841 17 1 0 1.153218 -1.995378 -0.640630 18 6 0 4.162164 -1.007948 0.074209 19 1 0 4.525401 -0.094679 0.539685 20 1 0 4.492972 -1.873782 0.652473 21 1 0 4.568283 -1.111350 -0.933238 22 8 0 2.161370 -2.016667 -0.633135 23 8 0 1.983785 -0.130465 0.552943 24 1 0 0.712579 2.333636 -1.758460 25 7 0 0.262752 1.977849 -0.922545 26 1 0 0.895975 1.291429 -0.520975 27 6 0 0.046327 3.069273 0.028743 28 1 0 -0.637473 3.801722 -0.405699 29 1 0 -0.427039 2.672267 0.929066 30 1 0 0.964761 3.588615 0.328579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.065460 0.000000 3 H 3.127509 0.983514 0.000000 4 H 2.804813 0.958539 1.525600 0.000000 5 C 1.503998 3.193288 3.658964 2.980567 0.000000 6 H 2.119492 3.633020 4.204787 3.166142 1.087722 7 H 2.152409 4.106456 4.523092 4.020028 1.092681 8 H 2.128369 2.495568 3.125961 2.515756 1.091945 9 C 3.954441 5.425532 4.766473 5.157978 5.453116 10 N 1.338480 3.294577 3.055421 3.376435 2.436337 11 H 1.995159 3.680214 3.187922 3.728700 3.342449 12 C 2.470022 3.472502 3.308939 3.894263 2.880717 13 H 3.327770 4.235178 3.868231 4.723245 3.935855 14 H 2.838364 2.734217 2.655180 3.360263 3.010115 15 H 2.800447 4.138286 4.176201 4.503313 2.756442 16 O 1.241048 3.533469 3.515455 2.983194 2.386971 17 H 2.522959 4.454742 4.108457 3.959356 3.905639 18 C 5.442907 6.810330 6.091205 6.537391 6.937064 19 H 5.987881 7.109784 6.295740 6.969048 7.491103 20 H 5.785363 7.544458 6.889268 7.234071 7.244538 21 H 5.913094 7.034672 6.339395 6.667274 7.373827 22 O 3.497792 5.261300 4.798417 4.787138 4.905251 23 O 3.587175 4.810054 4.067265 4.749007 5.066527 24 H 4.727397 3.267667 2.352490 3.507885 5.707913 25 N 3.982821 2.816126 1.832787 3.177591 4.971555 26 H 3.628836 3.320252 2.390880 3.489349 4.848138 27 C 4.832715 3.623594 2.734474 4.247841 5.700447 28 H 5.438798 3.625540 2.879979 4.374933 6.092094 29 H 4.433462 3.680076 2.915218 4.359997 5.228218 30 H 5.637818 4.669996 3.741970 5.224867 6.634692 6 7 8 9 10 6 H 0.000000 7 H 1.781403 0.000000 8 H 1.783141 1.775306 0.000000 9 C 5.822696 5.961889 5.938343 0.000000 10 N 3.322284 2.733691 2.746422 3.663612 0.000000 11 H 4.109462 3.702006 3.659067 2.758406 1.017891 12 C 3.949380 2.884352 2.793053 4.882128 1.450149 13 H 4.991705 3.869521 3.877068 4.858178 2.069532 14 H 4.035434 3.233287 2.521955 5.389020 2.106340 15 H 3.824048 2.361808 2.767602 5.660259 2.108702 16 O 2.482784 3.119812 3.073010 3.374642 2.252346 17 H 4.061136 4.520629 4.531719 1.924790 2.878272 18 C 7.262791 7.415535 7.439606 1.501946 5.118487 19 H 7.933752 7.939756 7.896943 2.135922 5.446847 20 H 7.533183 7.607510 7.871279 2.125132 5.501112 21 H 7.577106 7.962695 7.852540 2.136199 5.769297 22 O 5.053938 5.476827 5.522422 1.309100 3.663193 23 O 5.639089 5.529051 5.402462 1.223035 2.938177 24 H 6.215642 6.534402 5.381242 4.252177 4.356050 25 N 5.601817 5.712348 4.659471 3.938535 3.451188 26 H 5.467495 5.535776 4.760056 2.942971 3.035709 27 C 6.497906 6.262386 5.274942 4.836811 3.982623 28 H 6.864656 6.683348 5.488811 5.841150 4.701555 29 H 6.140095 5.628666 4.833799 4.882893 3.399155 30 H 7.432271 7.159484 6.292534 4.901532 4.703258 11 12 13 14 15 11 H 0.000000 12 C 2.128697 0.000000 13 H 2.305836 1.089573 0.000000 14 H 2.737887 1.094239 1.780067 0.000000 15 H 2.942841 1.091912 1.762939 1.781139 0.000000 16 O 2.425770 3.595895 4.319625 3.939627 4.006138 17 H 2.433158 4.316445 4.715503 4.773394 4.914002 18 C 4.175653 6.267347 6.102600 6.791352 7.045247 19 H 4.443356 6.416152 6.082688 6.908549 7.255088 20 H 4.617344 6.674460 6.500520 7.328823 7.330665 21 H 4.871050 6.984565 6.918515 7.406459 7.791806 22 O 3.013398 5.062141 5.298588 5.555543 5.709416 23 O 1.932030 3.943164 3.787473 4.420568 4.817166 24 H 3.899184 4.780634 4.871196 4.360986 5.836466 25 N 3.040981 3.784987 3.859955 3.410265 4.851940 26 H 2.382594 3.653280 3.656772 3.577576 4.716730 27 C 3.620721 3.822674 3.579956 3.380751 4.875260 28 H 4.505886 4.361164 4.222015 3.677932 5.338980 29 H 3.159363 2.961888 2.579639 2.616893 3.972381 30 H 4.160279 4.606007 4.163111 4.319326 5.658410 16 17 18 19 20 16 O 0.000000 17 H 1.586903 0.000000 18 C 4.792405 3.246500 0.000000 19 H 5.504301 4.046902 1.087506 0.000000 20 H 5.116237 3.583413 1.092470 1.782970 0.000000 21 H 5.100939 3.539744 1.091134 1.790240 1.761094 22 O 2.590709 1.008404 2.349686 3.264688 2.666378 23 O 3.388878 2.364817 2.396767 2.541903 3.056972 24 H 4.725161 4.492669 5.140476 5.071075 6.148686 25 N 4.176042 4.081537 5.011379 4.960209 5.933845 26 H 3.680138 3.299029 4.038486 4.027286 4.932943 27 C 5.282965 5.227233 5.793610 5.507610 6.677985 28 H 5.951614 6.071914 6.811737 6.536893 7.723506 29 H 5.088941 5.171853 5.944371 5.686324 6.704445 30 H 5.986930 5.670614 5.605041 5.127317 6.510835 21 22 23 24 25 21 H 0.000000 22 O 2.588994 0.000000 23 O 3.138550 2.235190 0.000000 24 H 5.235969 4.721281 3.609757 0.000000 25 N 5.299138 4.432231 3.095806 1.013747 0.000000 26 H 4.407851 3.543629 2.087682 1.628250 1.016564 27 C 6.233065 5.547817 3.777149 2.044296 1.463897 28 H 7.177498 6.460566 4.822042 2.409955 2.098582 29 H 6.537367 5.579107 3.716026 2.938740 2.094395 30 H 6.055347 5.811709 3.862682 2.448326 2.157011 26 27 28 29 30 26 H 0.000000 27 C 2.045683 0.000000 28 H 2.943862 1.092156 0.000000 29 H 2.399937 1.091911 1.761121 0.000000 30 H 2.450212 1.096877 1.775312 1.771267 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8304046 0.5403171 0.4064370 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 796.8109500531 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 796.7912382296 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.76D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000345 -0.002242 0.001822 Rot= 1.000000 0.000237 0.000023 -0.000013 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15377088. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 2241. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 2231 1725. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 2241. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 2237 1699. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.941578668 A.U. after 14 cycles NFock= 14 Conv=0.42D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000033084 -0.000023572 0.000007133 2 8 -0.000003944 -0.000008424 0.000029469 3 1 -0.000009212 0.000009050 0.000013376 4 1 -0.000005535 0.000021466 0.000007675 5 6 -0.000021025 -0.000025072 0.000002009 6 1 0.000005403 -0.000025918 0.000048856 7 1 -0.000006171 0.000024299 -0.000022219 8 1 0.000024730 -0.000059151 -0.000020899 9 6 -0.000018544 -0.000025603 -0.000011183 10 7 -0.000037192 0.000002968 0.000000282 11 1 -0.000008382 -0.000001200 -0.000003419 12 6 -0.000013017 0.000018501 -0.000072356 13 1 -0.000021331 0.000033592 -0.000064420 14 1 0.000024671 -0.000015866 -0.000080551 15 1 -0.000014210 0.000050018 -0.000050310 16 8 -0.000034965 -0.000010337 0.000082322 17 1 0.000008267 -0.000032767 0.000036121 18 6 0.000019783 -0.000023968 -0.000027041 19 1 -0.000011036 -0.000007871 0.000001676 20 1 0.000007275 0.000047675 -0.000073222 21 1 -0.000035542 0.000059026 0.000027248 22 8 0.000025959 0.000013849 0.000060316 23 8 0.000003326 -0.000022344 -0.000026700 24 1 -0.000029867 0.000015954 0.000020287 25 7 0.000004728 0.000013421 0.000033149 26 1 -0.000019860 0.000018649 -0.000024135 27 6 0.000026006 -0.000001908 0.000013953 28 1 0.000039866 -0.000007356 0.000065044 29 1 0.000045974 -0.000016604 0.000022966 30 1 0.000020761 -0.000020505 0.000004572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082322 RMS 0.000030932 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 = 0.09986 NET REACTION COORDINATE UP TO THIS POINT = 6.89222 # 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 6 0 -1.249424 -1.592325 0.014231 2 8 0 -2.164358 0.782322 -1.702807 3 1 0 -1.319245 1.195536 -1.415757 4 1 0 -1.880871 0.016015 -2.204029 5 6 0 -2.712892 -1.922655 -0.091673 6 1 0 -2.842019 -2.693577 -0.848012 7 1 0 -3.103843 -2.278770 0.864446 8 1 0 -3.261995 -1.024442 -0.381465 9 6 0 2.660807 -1.001115 0.023407 10 7 0 -0.874974 -0.698176 0.937221 11 1 0 0.109783 -0.441672 0.913448 12 6 0 -1.786334 0.156047 1.674102 13 1 0 -1.209380 0.723160 2.403960 14 1 0 -2.300572 0.850616 1.002765 15 1 0 -2.528440 -0.431523 2.218466 16 8 0 -0.422931 -2.147996 -0.726245 17 1 0 1.154348 -2.003632 -0.632601 18 6 0 4.161988 -1.004563 0.071341 19 1 0 4.523406 -0.092789 0.541096 20 1 0 4.497777 -1.873022 0.642595 21 1 0 4.565262 -1.099810 -0.938100 22 8 0 2.162585 -2.022785 -0.625925 23 8 0 1.982107 -0.130693 0.550214 24 1 0 0.707769 2.337181 -1.757297 25 7 0 0.261399 1.979652 -0.920267 26 1 0 0.895524 1.291172 -0.523673 27 6 0 0.051877 3.068719 0.035280 28 1 0 -0.632819 3.803691 -0.393399 29 1 0 -0.417396 2.669982 0.936943 30 1 0 0.972861 3.585449 0.331736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.069898 0.000000 3 H 3.133992 0.983544 0.000000 4 H 2.811790 0.958548 1.525800 0.000000 5 C 1.504019 3.195864 3.663136 2.985423 0.000000 6 H 2.119571 3.643045 4.215017 3.178754 1.087678 7 H 2.152428 4.104109 4.522711 4.022094 1.092623 8 H 2.128265 2.493020 3.126074 2.512329 1.091916 9 C 3.954683 5.426111 4.768362 5.159735 5.453358 10 N 1.338516 3.290005 3.052872 3.374811 2.436373 11 H 1.995003 3.676230 3.185555 3.727043 3.342315 12 C 2.469868 3.455233 3.293317 3.881810 2.880533 13 H 3.327744 4.216755 3.850383 4.710045 3.935616 14 H 2.837265 2.709859 2.632721 3.340095 3.009790 15 H 2.800357 4.120966 4.161376 4.492004 2.755765 16 O 1.241034 3.545843 3.529590 2.998730 2.386919 17 H 2.523030 4.463260 4.119061 3.970002 3.905727 18 C 5.443537 6.809053 6.090632 6.537204 6.937826 19 H 5.987633 7.108242 6.294888 6.968667 7.490848 20 H 5.788260 7.545582 6.891342 7.235944 7.248128 21 H 5.912705 7.029579 6.334366 6.663353 7.373266 22 O 3.498128 5.267897 4.806720 4.795483 4.905683 23 O 3.586982 4.806545 4.064830 4.746576 5.066179 24 H 4.733913 3.266445 2.351337 3.505487 5.711517 25 N 3.989347 2.816072 1.832698 3.176985 4.976040 26 H 3.633826 3.318458 2.389594 3.486831 4.851389 27 C 4.839335 3.627707 2.737572 4.250768 5.707354 28 H 5.446406 3.631642 2.884245 4.379783 6.099899 29 H 4.439699 3.685568 2.919335 4.364746 5.236379 30 H 5.643465 4.673224 3.744218 5.226352 6.641029 6 7 8 9 10 6 H 0.000000 7 H 1.781328 0.000000 8 H 1.783272 1.775006 0.000000 9 C 5.822791 5.964138 5.936670 0.000000 10 N 3.322341 2.733392 2.746498 3.664502 0.000000 11 H 4.109374 3.701989 3.658594 2.759143 1.017893 12 C 3.949163 2.884390 2.792219 4.882712 1.450265 13 H 4.991485 3.869196 3.876330 4.859888 2.069626 14 H 4.034829 3.233796 2.521164 5.385474 2.106035 15 H 3.823416 2.361521 2.765737 5.663127 2.108707 16 O 2.482836 3.120046 3.072708 3.374426 2.252429 17 H 4.061204 4.522061 4.530559 1.924787 2.878663 18 C 7.263201 7.419226 7.437805 1.501950 5.120019 19 H 7.933675 7.940906 7.895034 2.135962 5.446642 20 H 7.534443 7.615673 7.872919 2.125576 5.507587 21 H 7.577337 7.965821 7.847387 2.135694 5.768389 22 O 5.054241 5.479234 5.521098 1.309070 3.663984 23 O 5.638759 5.529907 5.400687 1.223027 2.938490 24 H 6.223851 6.535207 5.380748 4.257874 4.356478 25 N 5.610302 5.713512 4.661458 3.941149 3.451430 26 H 5.472901 5.537716 4.761014 2.944504 3.037496 27 C 6.508372 6.264322 5.282934 4.834274 3.982719 28 H 6.877625 6.684644 5.497597 5.840193 4.700638 29 H 6.150823 5.631376 4.845483 4.877175 3.399098 30 H 7.441188 7.161869 6.300298 4.897020 4.704312 11 12 13 14 15 11 H 0.000000 12 C 2.128644 0.000000 13 H 2.306221 1.089581 0.000000 14 H 2.736384 1.094331 1.780532 0.000000 15 H 2.943365 1.091921 1.762844 1.781498 0.000000 16 O 2.425678 3.595712 4.319748 3.937853 4.006341 17 H 2.433331 4.316561 4.716281 4.770495 4.915591 18 C 4.176883 6.268842 6.105549 6.787777 7.049847 19 H 4.443020 6.415484 6.082834 6.904334 7.256503 20 H 4.623485 6.683650 6.512619 7.332494 7.343638 21 H 4.869566 6.981658 6.916580 7.396675 7.793018 22 O 3.013898 5.062746 5.300054 5.552372 5.712127 23 O 1.932419 3.942904 3.788276 4.416912 4.818568 24 H 3.900319 4.769947 4.857632 4.344874 5.826274 25 N 3.041103 3.774850 3.846095 3.396538 4.842377 26 H 2.384419 3.648436 3.650246 3.569192 4.712805 27 C 3.619030 3.814239 3.564136 3.374911 4.865802 28 H 4.503600 4.348616 4.200870 3.667604 5.324683 29 H 3.156083 2.955886 2.563102 2.619308 3.964611 30 H 4.159447 4.601728 4.153190 4.317980 5.652869 16 17 18 19 20 16 O 0.000000 17 H 1.586637 0.000000 18 C 4.792188 3.246471 0.000000 19 H 5.504205 4.047152 1.087485 0.000000 20 H 5.114949 3.580741 1.092386 1.783308 0.000000 21 H 5.101534 3.541830 1.091180 1.789934 1.760968 22 O 2.590490 1.008442 2.349588 3.265011 2.661709 23 O 3.388668 2.364770 2.396841 2.541597 3.061509 24 H 4.739026 4.506333 5.142256 5.074096 6.152191 25 N 4.188488 4.092269 5.010331 4.959365 5.935700 26 H 3.688799 3.306749 4.036610 4.026240 4.934423 27 C 5.293343 5.233570 5.786703 5.499596 6.675003 28 H 5.964680 6.080804 6.806280 6.530122 7.721487 29 H 5.096973 5.174603 5.934838 5.674603 6.699586 30 H 5.994994 5.674567 5.595225 5.116604 6.505119 21 22 23 24 25 21 H 0.000000 22 O 2.592719 0.000000 23 O 3.134798 2.235148 0.000000 24 H 5.231085 4.733476 3.610948 0.000000 25 N 5.292131 4.440794 3.094626 1.013752 0.000000 26 H 4.399492 3.549396 2.087006 1.628256 1.016566 27 C 6.220511 5.551189 3.771894 2.044181 1.463912 28 H 7.166664 6.466542 4.817429 2.409988 2.098650 29 H 6.523343 5.578612 3.708228 2.938653 2.094409 30 H 6.038997 5.812473 3.856945 2.447960 2.156913 26 27 28 29 30 26 H 0.000000 27 C 2.045444 0.000000 28 H 2.943731 1.092135 0.000000 29 H 2.399640 1.091881 1.761111 0.000000 30 H 2.449778 1.096862 1.775291 1.771206 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8299866 0.5409605 0.4058397 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 796.7810012870 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 796.7612761672 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.76D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000282 -0.002313 0.002115 Rot= 1.000000 0.000244 0.000004 -0.000019 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15336363. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2244. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2256 946. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2244. Iteration 1 A^-1*A deviation from orthogonality is 3.78D-15 for 2257 1961. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.941600898 A.U. after 13 cycles NFock= 13 Conv=0.95D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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= 2.2705, EpsInf= 2.2374) 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845792836. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 1.20D-01 6.18D-02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 2.11D-02 5.79D-02. 87 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 4.74D-04 3.61D-03. 87 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 5.15D-06 3.83D-04. 87 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.95D-08 2.48D-05. 87 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 2.09D-10 1.67D-06. 80 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 8.89D-13 8.01D-08. 13 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.71D-15 5.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 615 with 93 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. D2PCM: C-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 6 0.000034139 -0.000032658 0.000002480 2 8 -0.000005285 -0.000012701 -0.000034355 3 1 -0.000004225 0.000011201 0.000020215 4 1 -0.000020543 0.000043909 0.000015143 5 6 0.000005785 -0.000025973 0.000002935 6 1 0.000005761 -0.000041607 0.000025591 7 1 -0.000011226 0.000004726 0.000009019 8 1 0.000005434 -0.000030200 -0.000021850 9 6 -0.000011479 -0.000023005 -0.000008244 10 7 -0.000055503 0.000027329 -0.000001551 11 1 -0.000006836 -0.000001932 -0.000002761 12 6 -0.000012469 0.000022866 -0.000109556 13 1 -0.000018900 0.000036322 -0.000066608 14 1 0.000029797 -0.000064007 0.000030007 15 1 -0.000013785 0.000058490 -0.000066534 16 8 -0.000036254 -0.000010249 0.000088773 17 1 0.000010585 -0.000032963 0.000036226 18 6 0.000011278 -0.000015459 -0.000023102 19 1 -0.000009559 -0.000000539 0.000002763 20 1 0.000010734 0.000036860 -0.000061749 21 1 -0.000029180 0.000053410 0.000014589 22 8 0.000020675 0.000002617 0.000051074 23 8 -0.000000977 -0.000014577 -0.000018710 24 1 -0.000022000 0.000014095 0.000015851 25 7 0.000012421 0.000017164 0.000013900 26 1 -0.000012146 0.000011196 -0.000016145 27 6 0.000026208 -0.000002384 0.000016730 28 1 0.000032034 -0.000001039 0.000054983 29 1 0.000041606 -0.000014655 0.000024819 30 1 0.000023912 -0.000016238 0.000006066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109556 RMS 0.000030740 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 = 0.09987 NET REACTION COORDINATE UP TO THIS POINT = 6.99209 # 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 6 0 -1.249535 -1.597816 0.017504 2 8 0 -2.166726 0.784979 -1.702958 3 1 0 -1.322192 1.198079 -1.414123 4 1 0 -1.882600 0.020513 -2.206511 5 6 0 -2.712900 -1.927916 -0.090520 6 1 0 -2.840308 -2.704159 -0.841721 7 1 0 -3.107057 -2.276967 0.866923 8 1 0 -3.260566 -1.031265 -0.387998 9 6 0 2.660392 -1.002689 0.025001 10 7 0 -0.877263 -0.697209 0.935041 11 1 0 0.107670 -0.441315 0.911990 12 6 0 -1.789968 0.161384 1.664989 13 1 0 -1.214462 0.732337 2.392976 14 1 0 -2.302463 0.852265 0.988894 15 1 0 -2.533569 -0.422847 2.210808 16 8 0 -0.421272 -2.159300 -0.716531 17 1 0 1.155663 -2.013033 -0.622652 18 6 0 4.161716 -1.000463 0.068317 19 1 0 4.520999 -0.090328 0.542837 20 1 0 4.503633 -1.871769 0.631384 21 1 0 4.561364 -1.086231 -0.943494 22 8 0 2.163956 -2.030064 -0.616626 23 8 0 1.980105 -0.131051 0.547730 24 1 0 0.703234 2.341142 -1.756560 25 7 0 0.260266 1.981520 -0.918613 26 1 0 0.895105 1.290586 -0.527451 27 6 0 0.058357 3.067708 0.041890 28 1 0 -0.627269 3.805603 -0.380226 29 1 0 -0.406424 2.666800 0.944900 30 1 0 0.982115 3.581505 0.334799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.078789 0.000000 3 H 3.141952 0.983522 0.000000 4 H 2.822411 0.958489 1.525974 0.000000 5 C 1.504019 3.202821 3.668492 2.993859 0.000000 6 H 2.119627 3.656436 4.226083 3.194322 1.087699 7 H 2.152475 4.106583 4.523810 4.027866 1.092655 8 H 2.128300 2.494864 3.127331 2.512372 1.091977 9 C 3.954966 5.429794 4.772361 5.163851 5.453591 10 N 1.338490 3.289170 3.051008 3.375674 2.436387 11 H 1.994895 3.676224 3.184795 3.728204 3.342248 12 C 2.470032 3.445850 3.282450 3.875169 2.880762 13 H 3.327719 4.205503 3.836994 4.701955 3.935736 14 H 2.838160 2.696112 2.618207 3.328469 3.010481 15 H 2.799978 4.112296 4.151500 4.486985 2.755631 16 O 1.241004 3.562082 3.545460 3.017798 2.386837 17 H 2.523327 4.475958 4.132485 3.984339 3.905917 18 C 5.444359 6.809875 6.091343 6.538424 6.938713 19 H 5.987283 7.108827 6.295440 6.969740 7.490471 20 H 5.792309 7.549911 6.895528 7.240052 7.252769 21 H 5.912003 7.024629 6.328965 6.659186 7.372307 22 O 3.498697 5.278200 4.817690 4.806997 4.906215 23 O 3.586519 4.806342 4.064557 4.746505 5.065608 24 H 4.740886 3.265148 2.350789 3.503471 5.715813 25 N 3.995930 2.817303 1.833980 3.177436 4.980877 26 H 3.638587 3.318473 2.389801 3.485393 4.854622 27 C 4.845440 3.634053 2.742518 4.255351 5.714337 28 H 5.453655 3.639193 2.889818 4.386123 6.107948 29 H 4.444981 3.694735 2.925878 4.371878 5.244363 30 H 5.648566 4.678484 3.748237 5.229293 6.647387 6 7 8 9 10 6 H 0.000000 7 H 1.781323 0.000000 8 H 1.783551 1.774871 0.000000 9 C 5.822706 5.966245 5.935413 0.000000 10 N 3.322390 2.733543 2.746300 3.665582 0.000000 11 H 4.109323 3.702178 3.658281 2.760123 1.017892 12 C 3.949448 2.883954 2.792816 4.883680 1.450185 13 H 4.991607 3.868678 3.876939 4.861287 2.069512 14 H 4.035910 3.233317 2.522196 5.385152 2.105935 15 H 3.823141 2.360652 2.766313 5.664909 2.108603 16 O 2.482797 3.120035 3.072782 3.374058 2.252406 17 H 4.061210 4.523193 4.530122 1.924697 2.879338 18 C 7.263545 7.423092 7.436359 1.501951 5.121961 19 H 7.933344 7.941893 7.893324 2.135981 5.446408 20 H 7.536338 7.625108 7.875810 2.126156 5.515963 21 H 7.577123 7.968698 7.841822 2.135101 5.767052 22 O 5.054476 5.481374 5.520445 1.309058 3.665131 23 O 5.638071 5.530467 5.399130 1.223024 2.938554 24 H 6.232871 6.536660 5.381245 4.264462 4.355946 25 N 5.619168 5.715042 4.664191 3.944175 3.450448 26 H 5.478143 5.539766 4.762356 2.946277 3.038338 27 C 6.519008 6.266265 5.291656 4.831045 3.980917 28 H 6.891119 6.685985 5.507232 5.838887 4.697632 29 H 6.161413 5.633856 4.857822 4.869982 3.396814 30 H 7.450147 7.164229 6.308757 4.891566 4.703718 11 12 13 14 15 11 H 0.000000 12 C 2.128681 0.000000 13 H 2.306255 1.089569 0.000000 14 H 2.736421 1.094108 1.780331 0.000000 15 H 2.943368 1.091873 1.762861 1.781121 0.000000 16 O 2.425558 3.595906 4.319693 3.939147 4.005794 17 H 2.433868 4.317190 4.716838 4.771336 4.916057 18 C 4.178483 6.270709 6.108185 6.787169 7.053421 19 H 4.442628 6.414896 6.082376 6.902686 7.256695 20 H 4.631354 6.694137 6.525426 7.339695 7.356370 21 H 4.867661 6.978549 6.913710 7.389452 7.792803 22 O 3.014814 5.063766 5.301158 5.552874 5.713517 23 O 1.932606 3.942999 3.788882 4.416099 4.819153 24 H 3.901016 4.761764 4.846077 4.334569 5.818637 25 N 3.040480 3.767140 3.834305 3.388418 4.835262 26 H 2.385691 3.645751 3.645655 3.565931 4.710596 27 C 3.615625 3.807554 3.549877 3.373199 4.858627 28 H 4.499586 4.337638 4.180958 3.661007 5.312930 29 H 3.150516 2.951243 2.547940 2.624774 3.958938 30 H 4.157028 4.599030 4.144731 4.320306 5.649272 16 17 18 19 20 16 O 0.000000 17 H 1.586484 0.000000 18 C 4.791937 3.246396 0.000000 19 H 5.503880 4.047301 1.087474 0.000000 20 H 5.114122 3.577914 1.092303 1.783725 0.000000 21 H 5.101926 3.544108 1.091254 1.789590 1.760864 22 O 2.590384 1.008455 2.349525 3.265360 2.656440 23 O 3.388033 2.364605 2.396902 2.541224 3.066805 24 H 4.753962 4.522088 5.143695 5.076869 6.155805 25 N 4.201395 4.104361 5.008749 4.958047 5.937718 26 H 3.697338 3.315245 4.034178 4.024866 4.936078 27 C 5.303476 5.240193 5.778258 5.489927 6.671313 28 H 5.977927 6.090496 6.799547 6.521885 7.718942 29 H 5.104098 5.176695 5.923269 5.660645 6.693696 30 H 6.002635 5.678528 5.583485 5.103855 6.498250 21 22 23 24 25 21 H 0.000000 22 O 2.597157 0.000000 23 O 3.130337 2.235123 0.000000 24 H 5.224282 4.747694 3.612741 0.000000 25 N 5.283101 4.450622 3.093698 1.013758 0.000000 26 H 4.389055 3.555932 2.086694 1.628249 1.016572 27 C 6.205099 5.554679 3.765773 2.044062 1.463946 28 H 7.153266 6.473163 4.812146 2.410224 2.098776 29 H 6.506165 5.577253 3.698815 2.938585 2.094460 30 H 6.019370 5.813060 3.850246 2.447460 2.156864 26 27 28 29 30 26 H 0.000000 27 C 2.045106 0.000000 28 H 2.943571 1.092134 0.000000 29 H 2.399116 1.091867 1.761137 0.000000 30 H 2.449359 1.096865 1.775274 1.771143 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8290238 0.5413589 0.4051941 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 796.6214814138 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 796.6017576083 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.76D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000390 -0.002081 0.001740 Rot= 1.000000 0.000338 0.000106 0.000017 Ang= 0.04 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15295692. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2229. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2238 1702. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2229. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2228 1666. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.941619311 A.U. after 14 cycles NFock= 14 Conv=0.40D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000023401 -0.000015227 0.000004200 2 8 -0.000006351 0.000007371 -0.000009977 3 1 -0.000011114 0.000005631 0.000004894 4 1 -0.000004587 0.000017531 -0.000004592 5 6 -0.000011602 -0.000017933 0.000000204 6 1 0.000004757 -0.000019237 0.000031543 7 1 -0.000004848 0.000012519 -0.000009894 8 1 0.000013972 -0.000036196 -0.000017101 9 6 -0.000012646 -0.000016503 -0.000003668 10 7 -0.000014533 -0.000010067 -0.000021746 11 1 -0.000006951 0.000002113 -0.000003350 12 6 -0.000013053 0.000012791 -0.000032298 13 1 -0.000017268 0.000021729 -0.000037423 14 1 0.000006741 -0.000002966 -0.000034946 15 1 -0.000012605 0.000026314 -0.000024936 16 8 -0.000023154 -0.000008273 0.000060206 17 1 0.000005682 -0.000027210 0.000032153 18 6 0.000011087 -0.000010616 -0.000021409 19 1 -0.000008807 -0.000000131 0.000001974 20 1 0.000009644 0.000032466 -0.000054451 21 1 -0.000026613 0.000047692 0.000012389 22 8 0.000017921 0.000005414 0.000047840 23 8 0.000001186 -0.000015992 -0.000017065 24 1 -0.000019248 0.000012322 0.000009134 25 7 -0.000000406 0.000005447 0.000023636 26 1 -0.000011587 0.000007818 -0.000018980 27 6 0.000019459 -0.000004115 0.000013381 28 1 0.000029645 -0.000005142 0.000048845 29 1 0.000039245 -0.000010018 0.000015663 30 1 0.000022632 -0.000017531 0.000005773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060206 RMS 0.000020718 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 = 0.09977 NET REACTION COORDINATE UP TO THIS POINT = 7.09186 # 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 6 0 -1.249701 -1.602674 0.020530 2 8 0 -2.169187 0.786803 -1.704329 3 1 0 -1.325735 1.200357 -1.413087 4 1 0 -1.883405 0.024214 -2.209751 5 6 0 -2.713001 -1.932254 -0.089921 6 1 0 -2.838690 -2.713746 -0.835985 7 1 0 -3.110736 -2.274088 0.868682 8 1 0 -3.258819 -1.037057 -0.395331 9 6 0 2.659859 -1.003889 0.026823 10 7 0 -0.879449 -0.696528 0.933428 11 1 0 0.105615 -0.441072 0.911066 12 6 0 -1.793472 0.166141 1.656975 13 1 0 -1.219434 0.740041 2.383805 14 1 0 -2.303692 0.854179 0.976368 15 1 0 -2.538832 -0.415047 2.203629 16 8 0 -0.419734 -2.169347 -0.707592 17 1 0 1.156846 -2.022043 -0.612405 18 6 0 4.161329 -0.995693 0.065008 19 1 0 4.518442 -0.087457 0.544797 20 1 0 4.509870 -1.870172 0.619003 21 1 0 4.556892 -1.071050 -0.949403 22 8 0 2.165197 -2.037178 -0.606696 23 8 0 1.977985 -0.130992 0.545381 24 1 0 0.697514 2.344517 -1.756067 25 7 0 0.258317 1.982775 -0.917010 26 1 0 0.893828 1.289004 -0.531921 27 6 0 0.065348 3.065931 0.048865 28 1 0 -0.621014 3.807283 -0.366014 29 1 0 -0.394552 2.662920 0.953423 30 1 0 0.992408 3.576119 0.337731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.087101 0.000000 3 H 3.149289 0.983493 0.000000 4 H 2.832402 0.958470 1.526100 0.000000 5 C 1.504017 3.208631 3.672672 3.001613 0.000000 6 H 2.119666 3.668255 4.235832 3.208774 1.087722 7 H 2.152582 4.108035 4.523766 4.033024 1.092686 8 H 2.128243 2.495443 3.127085 2.512007 1.092048 9 C 3.955154 5.433521 4.776715 5.167254 5.453725 10 N 1.338495 3.289598 3.050159 3.377421 2.436426 11 H 1.994807 3.677321 3.185080 3.729905 3.342184 12 C 2.470292 3.438712 3.273172 3.870375 2.881048 13 H 3.327807 4.197267 3.826170 4.696171 3.935889 14 H 2.839128 2.684914 2.604944 3.319162 3.011431 15 H 2.799686 4.105267 4.142676 4.483354 2.755472 16 O 1.241018 3.576715 3.559981 3.034885 2.386798 17 H 2.523479 4.488251 4.145860 3.997725 3.905991 18 C 5.445150 6.810527 6.092231 6.538620 6.939565 19 H 5.986837 7.109661 6.296521 6.970198 7.489987 20 H 5.796757 7.554283 6.900132 7.243240 7.257843 21 H 5.911000 7.018666 6.322942 6.653233 7.371005 22 O 3.499104 5.288340 4.828923 4.817707 4.906615 23 O 3.585983 4.806514 4.064806 4.746070 5.064929 24 H 4.746394 3.262993 2.349526 3.500111 5.718253 25 N 4.001068 2.818332 1.835073 3.177123 4.984000 26 H 3.641664 3.317952 2.389722 3.482503 4.856035 27 C 4.850364 3.641602 2.748233 4.260402 5.720169 28 H 5.460064 3.648455 2.896387 4.393701 6.115139 29 H 4.449366 3.705778 2.933695 4.380083 5.251609 30 H 5.652218 4.684654 3.752786 5.232208 6.652452 6 7 8 9 10 6 H 0.000000 7 H 1.781347 0.000000 8 H 1.783808 1.774796 0.000000 9 C 5.822551 5.968409 5.933807 0.000000 10 N 3.322441 2.733410 2.746445 3.666484 0.000000 11 H 4.109278 3.702251 3.658044 2.760944 1.017894 12 C 3.949820 2.882934 2.794080 4.884519 1.450226 13 H 4.991761 3.867505 3.878242 4.862672 2.069520 14 H 4.037442 3.232487 2.524005 5.384319 2.105945 15 H 3.822720 2.359066 2.767647 5.666711 2.108601 16 O 2.482781 3.120433 3.072457 3.373656 2.252439 17 H 4.061126 4.524312 4.529394 1.924656 2.879772 18 C 7.263867 7.427188 7.434529 1.501978 5.123778 19 H 7.932928 7.942960 7.891221 2.135995 5.446029 20 H 7.538564 7.635387 7.878800 2.126891 5.524588 21 H 7.576671 7.971528 7.835399 2.134540 5.765338 22 O 5.054621 5.483460 5.519498 1.309093 3.665950 23 O 5.637300 5.531046 5.397222 1.223031 2.938595 24 H 6.239977 6.536328 5.379518 4.270986 4.355244 25 N 5.626306 5.714901 4.664952 3.946946 3.449245 26 H 5.481437 5.540203 4.761690 2.947612 3.038765 27 C 6.528481 6.267010 5.299237 4.826532 3.978843 28 H 6.903823 6.686274 5.516023 5.836594 4.694641 29 H 6.171250 5.635502 4.869599 4.861430 3.394321 30 H 7.457703 7.165377 6.315988 4.884008 4.702576 11 12 13 14 15 11 H 0.000000 12 C 2.128760 0.000000 13 H 2.306457 1.089570 0.000000 14 H 2.736183 1.094050 1.780315 0.000000 15 H 2.943552 1.091866 1.762811 1.781122 0.000000 16 O 2.425486 3.596225 4.319814 3.940397 4.005416 17 H 2.434239 4.317709 4.717318 4.772020 4.916353 18 C 4.179981 6.272469 6.110827 6.785949 7.057125 19 H 4.442099 6.414165 6.081935 6.900322 7.257008 20 H 4.639515 6.704929 6.538553 7.346729 7.369711 21 H 4.865397 6.975024 6.910591 7.381240 7.792384 22 O 3.015466 5.064570 5.302053 5.553107 5.714641 23 O 1.932782 3.943072 3.789722 4.414643 4.819970 24 H 3.901724 4.753860 4.836070 4.323718 5.811052 25 N 3.039771 3.759707 3.824071 3.379719 4.828248 26 H 2.386766 3.643304 3.642622 3.562042 4.708522 27 C 3.611659 3.801317 3.537283 3.371121 4.852007 28 H 4.495269 4.327246 4.162642 3.654342 5.301807 29 H 3.144316 2.947179 2.534538 2.629997 3.954090 30 H 4.153666 4.596682 4.137875 4.322163 5.646295 16 17 18 19 20 16 O 0.000000 17 H 1.586305 0.000000 18 C 4.791713 3.246414 0.000000 19 H 5.503483 4.047477 1.087483 0.000000 20 H 5.113742 3.575221 1.092294 1.784280 0.000000 21 H 5.102111 3.546585 1.091411 1.789292 1.760882 22 O 2.590273 1.008481 2.349558 3.265748 2.650985 23 O 3.387313 2.364490 2.396968 2.540830 3.072558 24 H 4.766814 4.537157 5.145030 5.080154 6.159434 25 N 4.212330 4.115665 5.006908 4.956955 5.939717 26 H 3.703579 3.322451 4.031467 4.023903 4.937690 27 C 5.311842 5.245581 5.768371 5.479037 6.666629 28 H 5.989766 6.099388 6.791551 6.512495 7.715551 29 H 5.109835 5.177599 5.910227 5.645269 6.686862 30 H 6.008097 5.680600 5.569372 5.088967 6.489510 21 22 23 24 25 21 H 0.000000 22 O 2.602126 0.000000 23 O 3.125516 2.235145 0.000000 24 H 5.216474 4.761764 3.614473 0.000000 25 N 5.273010 4.460101 3.092548 1.013789 0.000000 26 H 4.377463 3.561664 2.086232 1.628245 1.016605 27 C 6.187497 5.557054 3.758327 2.043979 1.464029 28 H 7.137870 6.479091 4.805772 2.410487 2.098965 29 H 6.486916 5.574693 3.688004 2.938593 2.094602 30 H 5.996536 5.811754 3.841504 2.446998 2.156853 26 27 28 29 30 26 H 0.000000 27 C 2.044789 0.000000 28 H 2.943468 1.092164 0.000000 29 H 2.398712 1.091857 1.761183 0.000000 30 H 2.448859 1.096894 1.775338 1.771064 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8282327 0.5417004 0.4046653 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 796.4813322296 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 796.4616087249 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.76D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000529 -0.001951 0.001718 Rot= 1.000000 0.000306 0.000118 -0.000000 Ang= 0.04 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15309243. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2241. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2233 1579. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2241. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2231 1698. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.941633969 A.U. after 14 cycles NFock= 14 Conv=0.34D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000038054 -0.000005974 -0.000005837 2 8 -0.000002701 0.000006209 -0.000008654 3 1 -0.000013131 0.000000469 -0.000000039 4 1 0.000002030 0.000005740 0.000007623 5 6 -0.000027046 -0.000014354 -0.000002946 6 1 0.000002740 0.000002918 0.000038353 7 1 0.000002888 0.000018852 -0.000033225 8 1 0.000023638 -0.000048475 -0.000007127 9 6 -0.000023953 -0.000032086 -0.000016186 10 7 -0.000018469 -0.000016890 -0.000026364 11 1 -0.000006325 0.000001785 -0.000000143 12 6 -0.000008688 0.000005511 -0.000028176 13 1 -0.000013642 0.000009322 -0.000027162 14 1 0.000012080 -0.000005769 -0.000027561 15 1 -0.000007861 0.000019812 -0.000023523 16 8 -0.000044790 0.000016366 0.000072836 17 1 0.000006110 -0.000017231 0.000026104 18 6 0.000027933 -0.000044295 -0.000033997 19 1 -0.000008404 -0.000014001 -0.000003016 20 1 -0.000008065 0.000072076 -0.000072328 21 1 -0.000043555 0.000045706 0.000056973 22 8 0.000035290 0.000046663 0.000063000 23 8 0.000010918 -0.000032746 -0.000025640 24 1 -0.000022248 0.000009170 0.000018947 25 7 0.000009166 0.000010764 0.000042370 26 1 -0.000027417 0.000022316 -0.000024415 27 6 0.000017492 -0.000006625 -0.000006050 28 1 0.000044197 -0.000021864 0.000049550 29 1 0.000039038 -0.000009666 0.000000146 30 1 0.000004720 -0.000023704 -0.000003512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072836 RMS 0.000027457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 40 Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09989 NET REACTION COORDINATE UP TO THIS POINT = 7.19175 # 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 6 0 -1.250285 -1.606745 0.023282 2 8 0 -2.170626 0.786719 -1.707186 3 1 0 -1.329265 1.202222 -1.412773 4 1 0 -1.881194 0.023386 -2.209366 5 6 0 -2.713518 -1.935852 -0.089687 6 1 0 -2.837518 -2.721853 -0.831259 7 1 0 -3.114650 -2.271388 0.869697 8 1 0 -3.257657 -1.042044 -0.402144 9 6 0 2.659026 -1.004453 0.028407 10 7 0 -0.881876 -0.695949 0.932247 11 1 0 0.103318 -0.440896 0.910578 12 6 0 -1.797081 0.170672 1.649601 13 1 0 -1.224719 0.745994 2.376602 14 1 0 -2.303663 0.857165 0.964800 15 1 0 -2.545284 -0.407501 2.195529 16 8 0 -0.418748 -2.177823 -0.699570 17 1 0 1.157775 -2.029828 -0.602936 18 6 0 4.160579 -0.990304 0.061273 19 1 0 4.515648 -0.084369 0.546896 20 1 0 4.515821 -1.868172 0.605444 21 1 0 4.551779 -1.054496 -0.955716 22 8 0 2.166135 -2.043181 -0.597543 23 8 0 1.975554 -0.130663 0.543321 24 1 0 0.691115 2.347777 -1.755662 25 7 0 0.255919 1.983877 -0.915427 26 1 0 0.891881 1.286856 -0.536957 27 6 0 0.073070 3.063697 0.056217 28 1 0 -0.613826 3.808977 -0.350697 29 1 0 -0.381546 2.658490 0.962439 30 1 0 1.003836 3.569686 0.340590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.093576 0.000000 3 H 3.155755 0.983468 0.000000 4 H 2.835505 0.958453 1.526054 0.000000 5 C 1.504035 3.213009 3.676169 3.004066 0.000000 6 H 2.119673 3.677237 4.243979 3.217153 1.087706 7 H 2.152678 4.108957 4.523631 4.033365 1.092661 8 H 2.128242 2.495825 3.126787 2.509151 1.092067 9 C 3.955438 5.435634 4.780469 5.165044 5.453959 10 N 1.338467 3.290257 3.049973 3.374287 2.436518 11 H 1.994678 3.678390 3.185922 3.726647 3.342153 12 C 2.470448 3.433231 3.265132 3.862693 2.881392 13 H 3.327785 4.192103 3.818173 4.688734 3.935911 14 H 2.840231 2.676224 2.592561 3.308927 3.013447 15 H 2.798904 4.098501 4.133975 4.475463 2.754336 16 O 1.241007 3.587879 3.572451 3.043609 2.386729 17 H 2.523866 4.497840 4.157807 4.003953 3.906298 18 C 5.445998 6.809510 6.092485 6.533483 6.940465 19 H 5.986467 7.109567 6.297510 6.966217 7.489596 20 H 5.801314 7.556804 6.904025 7.240370 7.262997 21 H 5.909938 7.010387 6.315724 6.642034 7.369623 22 O 3.499690 5.295956 4.838912 4.821779 4.907184 23 O 3.585428 4.805953 4.065061 4.740836 5.064267 24 H 4.750991 3.260186 2.347723 3.496486 5.719831 25 N 4.005295 2.819254 1.836068 3.175698 4.986349 26 H 3.643580 3.316402 2.389081 3.476098 4.856418 27 C 4.854419 3.650807 2.754916 4.265619 5.725543 28 H 5.465802 3.660292 2.904313 4.403587 6.122083 29 H 4.452971 3.719037 2.942876 4.387831 5.258615 30 H 5.654837 4.692068 3.757996 5.234684 6.656937 6 7 8 9 10 6 H 0.000000 7 H 1.781284 0.000000 8 H 1.783933 1.774632 0.000000 9 C 5.822412 5.970613 5.932446 0.000000 10 N 3.322466 2.733349 2.746765 3.667436 0.000000 11 H 4.109170 3.702389 3.657973 2.761786 1.017904 12 C 3.950175 2.882341 2.795286 4.885292 1.450251 13 H 4.991739 3.866160 3.879606 4.864315 2.069517 14 H 4.039827 3.233355 2.526981 5.382447 2.105873 15 H 3.821396 2.357134 2.767314 5.669004 2.108555 16 O 2.482692 3.120775 3.072110 3.373342 2.252391 17 H 4.061207 4.525551 4.529025 1.924511 2.880312 18 C 7.264176 7.431264 7.432877 1.501980 5.125583 19 H 7.932508 7.944098 7.889365 2.135985 5.445713 20 H 7.540855 7.645685 7.881921 2.127598 5.533177 21 H 7.576100 7.974152 7.829041 2.133898 5.763469 22 O 5.054876 5.485578 5.518875 1.309087 3.666833 23 O 5.636435 5.531672 5.395462 1.223020 2.938659 24 H 6.245553 6.535521 5.377331 4.277034 4.354702 25 N 5.632081 5.714427 4.665283 3.949159 3.448180 26 H 5.483137 5.540042 4.760317 2.948310 3.039127 27 C 6.536951 6.267889 5.306688 4.820559 3.976718 28 H 6.915743 6.686877 5.524934 5.833043 4.691712 29 H 6.180392 5.637566 4.881399 4.851251 3.391681 30 H 7.464094 7.166591 6.322976 4.874409 4.701235 11 12 13 14 15 11 H 0.000000 12 C 2.128776 0.000000 13 H 2.306863 1.089552 0.000000 14 H 2.735226 1.094007 1.780355 0.000000 15 H 2.944028 1.091845 1.762733 1.781137 0.000000 16 O 2.425292 3.596364 4.319853 3.941343 4.004721 17 H 2.434606 4.318252 4.717956 4.772219 4.916909 18 C 4.181452 6.274103 6.113667 6.783505 7.061395 19 H 4.441625 6.413388 6.081870 6.896675 7.258040 20 H 4.647624 6.715645 6.551692 7.352684 7.383843 21 H 4.862959 6.971137 6.907536 7.371562 7.792127 22 O 3.016117 5.065362 5.303106 5.552659 5.716132 23 O 1.932975 3.943024 3.790936 4.411933 4.821245 24 H 3.902697 4.746233 4.828223 4.311790 5.803252 25 N 3.039261 3.752585 3.816032 3.369896 4.821148 26 H 2.387953 3.641075 3.641615 3.556883 4.706530 27 C 3.607357 3.795515 3.527066 3.367962 4.845786 28 H 4.490717 4.317239 4.146471 3.646818 5.290792 29 H 3.137511 2.943666 2.523577 2.634258 3.950009 30 H 4.149770 4.594774 4.133406 4.322842 5.644029 16 17 18 19 20 16 O 0.000000 17 H 1.586400 0.000000 18 C 4.791589 3.246324 0.000000 19 H 5.503134 4.047497 1.087484 0.000000 20 H 5.113602 3.572505 1.092232 1.784763 0.000000 21 H 5.102315 3.548943 1.091524 1.788937 1.760847 22 O 2.590398 1.008463 2.349552 3.266021 2.645530 23 O 3.386491 2.364211 2.397017 2.540518 3.078271 24 H 4.777885 4.550822 5.145991 5.083715 6.162583 25 N 4.221554 4.125630 5.004604 4.955937 5.941220 26 H 3.707856 3.327980 4.028365 4.023267 4.938849 27 C 5.318518 5.249292 5.756969 5.466954 6.660557 28 H 6.000129 6.106869 6.782165 6.501947 7.710869 29 H 5.114057 5.176894 5.895481 5.628361 6.678496 30 H 6.011617 5.680537 5.553067 5.072228 6.478772 21 22 23 24 25 21 H 0.000000 22 O 2.607122 0.000000 23 O 3.120499 2.235087 0.000000 24 H 5.207697 4.774666 3.616320 0.000000 25 N 5.261915 4.468464 3.091338 1.013811 0.000000 26 H 4.364876 3.566026 2.085835 1.628220 1.016624 27 C 6.167849 5.557745 3.749754 2.043875 1.464082 28 H 7.120597 6.483585 4.798429 2.410788 2.099135 29 H 6.465546 5.570452 3.675725 2.938574 2.094718 30 H 5.970877 5.808211 3.831177 2.446452 2.156792 26 27 28 29 30 26 H 0.000000 27 C 2.044376 0.000000 28 H 2.943287 1.092175 0.000000 29 H 2.398163 1.091836 1.761222 0.000000 30 H 2.448252 1.096914 1.775378 1.770948 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8276108 0.5420659 0.4042970 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 796.4003564101 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 796.3806278528 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.76D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000726 -0.001665 0.001393 Rot= 1.000000 0.000266 0.000130 -0.000014 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15268608. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2242. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2248 1716. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2242. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1779 232. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.941645455 A.U. after 14 cycles NFock= 14 Conv=0.33D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000027084 -0.000014503 -0.000001188 2 8 0.000012589 0.000003940 0.000018182 3 1 -0.000017104 -0.000002539 -0.000006157 4 1 0.000003755 0.000001382 -0.000019466 5 6 -0.000019801 -0.000009427 -0.000000927 6 1 0.000000432 0.000003369 0.000026413 7 1 0.000001111 0.000013369 -0.000024808 8 1 0.000017497 -0.000035407 -0.000003306 9 6 -0.000017329 -0.000030182 -0.000018564 10 7 -0.000018807 -0.000007127 -0.000010900 11 1 -0.000006673 0.000002142 0.000001090 12 6 -0.000004463 0.000000743 -0.000028146 13 1 -0.000008506 0.000009710 -0.000011514 14 1 0.000004344 -0.000007732 -0.000011027 15 1 -0.000005905 0.000015304 -0.000023381 16 8 -0.000033347 0.000013077 0.000053044 17 1 0.000003648 -0.000009660 0.000018084 18 6 0.000036623 -0.000052530 -0.000035616 19 1 -0.000007786 -0.000021269 -0.000006466 20 1 -0.000017270 0.000083809 -0.000074573 21 1 -0.000048557 0.000040955 0.000075479 22 8 0.000030614 0.000043563 0.000050053 23 8 0.000008914 -0.000024588 -0.000019302 24 1 -0.000019588 0.000009124 0.000022328 25 7 0.000018313 0.000018549 0.000047437 26 1 -0.000034536 0.000030263 -0.000025495 27 6 0.000016672 -0.000006554 -0.000018422 28 1 0.000051409 -0.000030205 0.000046215 29 1 0.000034911 -0.000011718 -0.000008680 30 1 -0.000008243 -0.000025856 -0.000010385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083809 RMS 0.000026821 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 = 0.09969 NET REACTION COORDINATE UP TO THIS POINT = 7.29145 # 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 6 0 -1.250940 -1.610852 0.026408 2 8 0 -2.172219 0.786902 -1.707884 3 1 0 -1.332120 1.203821 -1.412054 4 1 0 -1.880794 0.026386 -2.213216 5 6 0 -2.714051 -1.939550 -0.089289 6 1 0 -2.836336 -2.729531 -0.826892 7 1 0 -3.118580 -2.269464 0.870607 8 1 0 -3.256420 -1.046938 -0.408241 9 6 0 2.657881 -1.004297 0.029852 10 7 0 -0.884522 -0.695717 0.931834 11 1 0 0.100708 -0.440742 0.910862 12 6 0 -1.801066 0.174194 1.643499 13 1 0 -1.230563 0.750564 2.371139 14 1 0 -2.304241 0.859471 0.955046 15 1 0 -2.552020 -0.401504 2.188212 16 8 0 -0.417731 -2.186021 -0.691254 17 1 0 1.158349 -2.036688 -0.593804 18 6 0 4.159474 -0.984218 0.057309 19 1 0 4.512612 -0.080990 0.549345 20 1 0 4.521405 -1.865725 0.590938 21 1 0 4.546124 -1.036521 -0.962212 22 8 0 2.166782 -2.048046 -0.589062 23 8 0 1.972834 -0.129902 0.541635 24 1 0 0.685896 2.351345 -1.755996 25 7 0 0.254486 1.984763 -0.914964 26 1 0 0.890609 1.284208 -0.543340 27 6 0 0.081687 3.060522 0.063050 28 1 0 -0.605644 3.809967 -0.335395 29 1 0 -0.367669 2.652432 0.970573 30 1 0 1.016068 3.562131 0.343292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.099314 0.000000 3 H 3.161985 0.983414 0.000000 4 H 2.844852 0.958475 1.526191 0.000000 5 C 1.504034 3.216671 3.679704 3.011692 0.000000 6 H 2.119680 3.685445 4.251628 3.229557 1.087696 7 H 2.152794 4.109208 4.523902 4.038937 1.092652 8 H 2.128114 2.495503 3.126737 2.510440 1.092086 9 C 3.955604 5.436726 4.782781 5.166549 5.454039 10 N 1.338481 3.290051 3.049984 3.377178 2.436593 11 H 1.994586 3.678470 3.186460 3.728864 3.342094 12 C 2.470630 3.427089 3.258289 3.860370 2.881668 13 H 3.327832 4.186463 3.811602 4.686529 3.935880 14 H 2.841532 2.667188 2.582006 3.303214 3.015476 15 H 2.797987 4.090981 4.126396 4.472830 2.752971 16 O 1.241006 3.598616 3.584229 3.058050 2.386670 17 H 2.524020 4.506275 4.168077 4.014369 3.906335 18 C 5.446669 6.807577 6.091318 6.531572 6.941144 19 H 5.986023 7.108817 6.297517 6.965551 7.489108 20 H 5.805483 7.558149 6.906363 7.240961 7.267735 21 H 5.908738 7.001217 6.306762 6.633254 7.368011 22 O 3.500110 5.302417 4.847089 4.829494 4.907553 23 O 3.584884 4.804408 4.064289 4.739629 5.063573 24 H 4.756817 3.258622 2.346806 3.493191 5.722703 25 N 4.010104 2.820016 1.836924 3.174920 4.989407 26 H 3.645849 3.314271 2.387813 3.471495 4.857195 27 C 4.857878 3.658640 2.760819 4.270679 5.730626 28 H 5.471068 3.671077 2.911865 4.412223 6.128857 29 H 4.455020 3.729710 2.950517 4.395700 5.264514 30 H 5.656810 4.698340 3.762560 5.237274 6.661036 6 7 8 9 10 6 H 0.000000 7 H 1.781243 0.000000 8 H 1.784057 1.774549 0.000000 9 C 5.822101 5.972857 5.930658 0.000000 10 N 3.322513 2.733394 2.746827 3.668434 0.000000 11 H 4.109084 3.702656 3.657570 2.762771 1.017905 12 C 3.950473 2.881782 2.796222 4.886195 1.450264 13 H 4.991690 3.864812 3.880730 4.866329 2.069559 14 H 4.042198 3.234271 2.529742 5.380731 2.105885 15 H 3.819869 2.355069 2.766647 5.671415 2.108459 16 O 2.482629 3.121051 3.071769 3.372811 2.252402 17 H 4.061019 4.526678 4.528159 1.924415 2.880815 18 C 7.264247 7.435280 7.430757 1.501978 5.127370 19 H 7.931950 7.945295 7.887197 2.135976 5.445479 20 H 7.542729 7.655756 7.884373 2.128285 5.541586 21 H 7.575309 7.976658 7.822192 2.133235 5.761551 22 O 5.054916 5.487688 5.517793 1.309062 3.667748 23 O 5.635517 5.532490 5.393359 1.223020 2.938858 24 H 6.251772 6.536433 5.376488 4.282325 4.356056 25 N 5.637864 5.715268 4.666309 3.950122 3.448619 26 H 5.484580 5.540887 4.759237 2.947720 3.040942 27 C 6.544583 6.269179 5.313784 4.812549 3.974629 28 H 6.926947 6.687957 5.533665 5.827619 4.688798 29 H 6.187950 5.639376 4.891968 4.838447 3.388028 30 H 7.469629 7.168046 6.329493 4.862721 4.699776 11 12 13 14 15 11 H 0.000000 12 C 2.128767 0.000000 13 H 2.307359 1.089557 0.000000 14 H 2.734280 1.093964 1.780439 0.000000 15 H 2.944508 1.091821 1.762660 1.781054 0.000000 16 O 2.425192 3.596568 4.320009 3.942619 4.003875 17 H 2.435091 4.318757 4.718746 4.772442 4.917345 18 C 4.183001 6.275823 6.116844 6.781204 7.065724 19 H 4.441284 6.412863 6.082308 6.893369 7.259314 20 H 4.655694 6.726276 6.565000 7.358581 7.397876 21 H 4.860564 6.967236 6.904710 7.361940 7.791795 22 O 3.016928 5.066211 5.304429 5.552294 5.717643 23 O 1.933340 3.943209 3.792632 4.409437 4.822788 24 H 3.905167 4.741470 4.823750 4.303063 5.798194 25 N 3.039797 3.748224 3.811442 3.363079 4.816684 26 H 2.390418 3.641360 3.643945 3.554240 4.706877 27 C 3.602499 3.791236 3.519259 3.366442 4.841317 28 H 4.485602 4.308585 4.132287 3.640865 5.281426 29 H 3.129004 2.940938 2.514612 2.639178 3.947222 30 H 4.145240 4.594007 4.130911 4.324704 5.643172 16 17 18 19 20 16 O 0.000000 17 H 1.586136 0.000000 18 C 4.791188 3.246288 0.000000 19 H 5.502592 4.047545 1.087487 0.000000 20 H 5.112893 3.569732 1.092158 1.785242 0.000000 21 H 5.102414 3.551489 1.091630 1.788565 1.760813 22 O 2.590210 1.008508 2.349541 3.266220 2.640055 23 O 3.385623 2.363988 2.397044 2.540260 3.083947 24 H 4.789506 4.563851 5.145853 5.086708 6.164650 25 N 4.230528 4.134269 5.000909 4.954106 5.941431 26 H 3.711620 3.332053 4.023930 4.022018 4.938760 27 C 5.323966 5.250924 5.743544 5.453317 6.652644 28 H 6.009478 6.112431 6.770877 6.489903 7.704428 29 H 5.116132 5.173379 5.878290 5.609470 6.667901 30 H 6.013928 5.678483 5.534625 5.053771 6.466091 21 22 23 24 25 21 H 0.000000 22 O 2.612219 0.000000 23 O 3.115339 2.235031 0.000000 24 H 5.197027 4.786376 3.618274 0.000000 25 N 5.248671 4.475113 3.089694 1.013821 0.000000 26 H 4.350176 3.568560 2.085207 1.628258 1.016629 27 C 6.145577 5.556108 3.739557 2.043754 1.464113 28 H 7.100849 6.485908 4.789603 2.411174 2.099308 29 H 6.441226 5.563307 3.661055 2.938508 2.094781 30 H 5.942494 5.802371 3.819143 2.445819 2.156689 26 27 28 29 30 26 H 0.000000 27 C 2.043858 0.000000 28 H 2.943038 1.092177 0.000000 29 H 2.397338 1.091813 1.761270 0.000000 30 H 2.447609 1.096912 1.775384 1.770808 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8270869 0.5424843 0.4040113 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 796.3369080550 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 796.3171804670 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.76D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000750 -0.001532 0.001800 Rot= 1.000000 0.000228 0.000059 -0.000028 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15255075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2238. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1949 380. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2238. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2225 1565. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.941654139 A.U. after 14 cycles NFock= 14 Conv=0.31D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000023617 0.000004924 -0.000012920 2 8 -0.000004200 -0.000010348 -0.000024132 3 1 0.000000056 0.000001119 -0.000000822 4 1 0.000003546 0.000003213 0.000038528 5 6 -0.000016103 -0.000003494 -0.000003542 6 1 0.000000406 0.000004096 0.000019816 7 1 0.000003107 0.000009983 -0.000022218 8 1 0.000016019 -0.000029205 0.000000079 9 6 -0.000013326 -0.000028142 -0.000018498 10 7 -0.000014203 -0.000013474 -0.000016598 11 1 -0.000004149 0.000001606 0.000001529 12 6 -0.000004396 0.000000910 -0.000018051 13 1 -0.000008671 0.000004098 -0.000009471 14 1 0.000002264 -0.000007244 -0.000010320 15 1 -0.000003140 0.000008290 -0.000015216 16 8 -0.000037904 0.000020700 0.000049397 17 1 0.000006319 -0.000004796 0.000013004 18 6 0.000044860 -0.000056436 -0.000036282 19 1 -0.000006737 -0.000027706 -0.000010135 20 1 -0.000022302 0.000091432 -0.000073631 21 1 -0.000050041 0.000035816 0.000088736 22 8 0.000024842 0.000039619 0.000039730 23 8 0.000008453 -0.000020167 -0.000014111 24 1 -0.000013872 0.000006256 0.000018779 25 7 0.000019144 0.000016812 0.000051184 26 1 -0.000032688 0.000031858 -0.000024898 27 6 0.000009126 -0.000007572 -0.000023961 28 1 0.000050990 -0.000036299 0.000039879 29 1 0.000027308 -0.000013507 -0.000013989 30 1 -0.000008323 -0.000022341 -0.000011865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091432 RMS 0.000026942 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 = 0.09965 NET REACTION COORDINATE UP TO THIS POINT = 7.39109 # 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 6 0 -1.252728 -1.612794 0.028563 2 8 0 -2.169878 0.783033 -1.712585 3 1 0 -1.333190 1.204760 -1.413829 4 1 0 -1.872058 0.016699 -2.205372 5 6 0 -2.715645 -1.941916 -0.088795 6 1 0 -2.836462 -2.734632 -0.823665 7 1 0 -3.122134 -2.268247 0.871428 8 1 0 -3.257547 -1.050581 -0.411995 9 6 0 2.656086 -1.003277 0.030383 10 7 0 -0.887785 -0.694701 0.931504 11 1 0 0.097427 -0.439548 0.910852 12 6 0 -1.805552 0.177655 1.638620 13 1 0 -1.236761 0.754789 2.366984 14 1 0 -2.305790 0.861996 0.947116 15 1 0 -2.558785 -0.396219 2.182054 16 8 0 -0.418401 -2.190212 -0.685931 17 1 0 1.158100 -2.040818 -0.587474 18 6 0 4.157666 -0.978015 0.052806 19 1 0 4.509235 -0.077917 0.551691 20 1 0 4.525676 -1.863379 0.575669 21 1 0 4.539957 -1.018265 -0.969025 22 8 0 2.166454 -2.050860 -0.583170 23 8 0 1.969681 -0.128804 0.540162 24 1 0 0.681404 2.356179 -1.756482 25 7 0 0.253597 1.986227 -0.915064 26 1 0 0.889801 1.281925 -0.550660 27 6 0 0.090452 3.056964 0.070156 28 1 0 -0.597077 3.810924 -0.319402 29 1 0 -0.354036 2.645094 0.978354 30 1 0 1.028292 3.553941 0.347106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.100443 0.000000 3 H 3.166319 0.983441 0.000000 4 H 2.833598 0.958542 1.525912 0.000000 5 C 1.504068 3.218680 3.683540 3.004615 0.000000 6 H 2.119676 3.688968 4.257573 3.226300 1.087672 7 H 2.152839 4.110258 4.525980 4.031174 1.092590 8 H 2.128255 2.497338 3.129438 2.504968 1.092059 9 C 3.956052 5.433118 4.782834 5.151994 5.454425 10 N 1.338425 3.289174 3.050725 3.363759 2.436725 11 H 1.994457 3.676656 3.186621 3.714550 3.342122 12 C 2.470548 3.424878 3.255075 3.847935 2.881808 13 H 3.327750 4.185019 3.808716 4.674913 3.935755 14 H 2.842053 2.664341 2.576334 3.292541 3.017121 15 H 2.797028 4.087799 4.122571 4.460000 2.751462 16 O 1.240973 3.600260 3.590614 3.048323 2.386536 17 H 2.524836 4.507266 4.174106 4.004101 3.906964 18 C 5.447559 6.801155 6.088105 6.515090 6.942015 19 H 5.985794 7.104839 6.296226 6.952068 7.488900 20 H 5.809653 7.554472 6.906365 7.224948 7.272167 21 H 5.907948 6.987091 6.295518 6.611629 7.366933 22 O 3.500989 5.301915 4.851450 4.818290 4.908276 23 O 3.584394 4.800236 4.062687 4.724202 5.063126 24 H 4.762352 3.256766 2.345584 3.492110 5.726670 25 N 4.014025 2.820806 1.837756 3.172119 4.992937 26 H 3.647647 3.310679 2.385938 3.459296 4.858571 27 C 4.859270 3.668518 2.767604 4.274656 5.734828 28 H 5.474274 3.685484 2.920912 4.424772 6.134875 29 H 4.454140 3.742420 2.959028 4.398745 5.268460 30 H 5.656825 4.706225 3.767777 5.238249 6.664197 6 7 8 9 10 6 H 0.000000 7 H 1.781141 0.000000 8 H 1.784044 1.774323 0.000000 9 C 5.821949 5.974557 5.930345 0.000000 10 N 3.322542 2.733491 2.747255 3.669641 0.000000 11 H 4.108974 3.702872 3.657749 2.764010 1.017925 12 C 3.950575 2.881737 2.796762 4.887458 1.450280 13 H 4.991527 3.863944 3.881451 4.868753 2.069639 14 H 4.043886 3.235826 2.531990 5.379578 2.105774 15 H 3.818328 2.353634 2.765059 5.673896 2.108366 16 O 2.482415 3.121158 3.071571 3.372595 2.252326 17 H 4.061243 4.527750 4.528719 1.924111 2.881835 18 C 7.264416 7.438436 7.430120 1.501960 5.129226 19 H 7.931520 7.945915 7.886550 2.135934 5.445412 20 H 7.544421 7.664227 7.887628 2.128961 5.549593 21 H 7.574867 7.978556 7.817442 2.132607 5.759956 22 O 5.055151 5.489287 5.518119 1.309053 3.669031 23 O 5.634659 5.532949 5.392604 1.223001 2.939132 24 H 6.257946 6.538970 5.378568 4.286981 4.358382 25 N 5.642989 5.717312 4.669412 3.950058 3.449628 26 H 5.485645 5.542714 4.760284 2.946103 3.043628 27 C 6.550446 6.270616 5.321043 4.803084 3.971632 28 H 6.936385 6.689568 5.542645 5.820821 4.685076 29 H 6.192832 5.640454 4.901169 4.823908 3.382501 30 H 7.473499 7.169297 6.336109 4.849563 4.697215 11 12 13 14 15 11 H 0.000000 12 C 2.128829 0.000000 13 H 2.307990 1.089550 0.000000 14 H 2.733273 1.093956 1.780545 0.000000 15 H 2.945046 1.091793 1.762602 1.781063 0.000000 16 O 2.424998 3.596459 4.320073 3.942722 4.003123 17 H 2.435995 4.319763 4.720127 4.772822 4.918356 18 C 4.184702 6.277766 6.120284 6.779505 7.069859 19 H 4.441152 6.412743 6.083187 6.890890 7.260600 20 H 4.663585 6.736477 6.577940 7.364412 7.410980 21 H 4.858490 6.963873 6.902402 7.353314 7.791559 22 O 3.018162 5.067491 5.306312 5.552249 5.719457 23 O 1.933729 3.943717 3.794638 4.407601 4.824347 24 H 3.907914 4.738949 4.821491 4.297133 5.795394 25 N 3.040188 3.745975 3.809126 3.358878 4.814320 26 H 2.393187 3.643801 3.648669 3.554078 4.709208 27 C 3.596167 3.787523 3.512396 3.365846 4.837669 28 H 4.479104 4.300571 4.118959 3.635924 5.273105 29 H 3.118236 2.937874 2.506142 2.643815 3.944540 30 H 4.139115 4.593254 4.128634 4.326971 5.642510 16 17 18 19 20 16 O 0.000000 17 H 1.586621 0.000000 18 C 4.791195 3.246060 0.000000 19 H 5.502281 4.047318 1.087503 0.000000 20 H 5.112959 3.567205 1.092102 1.785698 0.000000 21 H 5.102834 3.553612 1.091744 1.788233 1.760824 22 O 2.590648 1.008413 2.349551 3.266349 2.635144 23 O 3.384619 2.363478 2.397073 2.540091 3.089194 24 H 4.798471 4.574648 5.145364 5.089675 6.166200 25 N 4.236357 4.140354 4.996525 4.952022 5.940741 26 H 3.712873 3.333761 4.018761 4.020530 4.937726 27 C 5.325736 5.249737 5.729187 5.439210 6.643533 28 H 6.014974 6.115178 6.758702 6.477370 7.696847 29 H 5.114115 5.166831 5.859950 5.590012 6.655830 30 H 6.012934 5.673766 5.515271 5.034801 6.452231 21 22 23 24 25 21 H 0.000000 22 O 2.616993 0.000000 23 O 3.110484 2.234927 0.000000 24 H 5.186077 4.796252 3.620687 0.000000 25 N 5.234766 4.479648 3.088038 1.013839 0.000000 26 H 4.334691 3.569083 2.084751 1.628330 1.016655 27 C 6.122539 5.552161 3.728475 2.043754 1.464156 28 H 7.080410 6.485923 4.780016 2.411638 2.099519 29 H 6.415891 5.553667 3.645021 2.938526 2.094840 30 H 5.913464 5.794361 3.806060 2.445414 2.156607 26 27 28 29 30 26 H 0.000000 27 C 2.043315 0.000000 28 H 2.942809 1.092203 0.000000 29 H 2.396507 1.091801 1.761363 0.000000 30 H 2.446880 1.096919 1.775415 1.770680 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8267804 0.5429656 0.4040515 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 796.3823188111 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 796.3625781508 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.77D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001003 -0.000688 0.000449 Rot= 1.000000 0.000187 0.000107 -0.000003 Ang= 0.02 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15268608. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 2252. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 2248 1714. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 2252. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 2252 1956. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.941659895 A.U. after 14 cycles NFock= 14 Conv=0.34D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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= 2.2705, EpsInf= 2.2374) 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845792836. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 1.22D-01 6.35D-02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 2.14D-02 5.80D-02. 87 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 4.81D-04 3.69D-03. 87 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 5.24D-06 3.86D-04. 87 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 4.00D-08 2.46D-05. 87 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 2.12D-10 1.69D-06. 80 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 9.11D-13 8.45D-08. 13 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.82D-15 6.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 615 with 93 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. D2PCM: C-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 6 -0.000002259 -0.000019181 0.000019518 2 8 0.000088137 -0.000065054 0.000011455 3 1 -0.000041926 -0.000017954 -0.000013580 4 1 -0.000029969 0.000082969 -0.000018716 5 6 0.000000095 -0.000004946 0.000002574 6 1 0.000000260 -0.000001687 0.000005992 7 1 -0.000008376 -0.000001124 0.000008272 8 1 -0.000002403 -0.000000921 -0.000002764 9 6 0.000000489 -0.000017809 -0.000015798 10 7 -0.000010663 0.000007732 0.000015587 11 1 -0.000005974 0.000002195 -0.000000301 12 6 -0.000004323 0.000002247 -0.000014548 13 1 -0.000009864 0.000002119 -0.000006321 14 1 0.000003902 0.000001714 -0.000003906 15 1 -0.000004202 0.000007014 -0.000009765 16 8 0.000011588 -0.000008971 -0.000000658 17 1 -0.000003339 -0.000001463 0.000006148 18 6 0.000062216 -0.000057864 -0.000035626 19 1 -0.000007467 -0.000041522 -0.000017198 20 1 -0.000032235 0.000104549 -0.000076895 21 1 -0.000055465 0.000030829 0.000111423 22 8 0.000011922 0.000016360 0.000016361 23 8 0.000003419 -0.000002724 -0.000004039 24 1 -0.000012638 0.000005646 0.000026224 25 7 0.000025052 0.000018971 0.000067657 26 1 -0.000043584 0.000050950 -0.000031351 27 6 -0.000001344 -0.000005752 -0.000041593 28 1 0.000061816 -0.000053503 0.000041563 29 1 0.000020778 -0.000011831 -0.000024081 30 1 -0.000013643 -0.000020989 -0.000015634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111423 RMS 0.000032505 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 = 0.09911 NET REACTION COORDINATE UP TO THIS POINT = 7.49020 # 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 6 0 -1.253011 -1.616512 0.031826 2 8 0 -2.172853 0.785855 -1.708284 3 1 0 -1.334939 1.206182 -1.411158 4 1 0 -1.877576 0.027163 -2.214287 5 6 0 -2.715771 -1.945298 -0.088170 6 1 0 -2.835133 -2.740583 -0.820495 7 1 0 -3.125018 -2.267971 0.872151 8 1 0 -3.256158 -1.054655 -0.415848 9 6 0 2.655139 -1.002520 0.031560 10 7 0 -0.890073 -0.695002 0.932169 11 1 0 0.095099 -0.439664 0.912334 12 6 0 -1.809419 0.180156 1.633826 13 1 0 -1.242702 0.758232 2.363064 14 1 0 -2.306416 0.863289 0.938801 15 1 0 -2.565213 -0.391671 2.175837 16 8 0 -0.417084 -2.197292 -0.678056 17 1 0 1.158481 -2.045527 -0.580249 18 6 0 4.156672 -0.972079 0.048811 19 1 0 4.506886 -0.076047 0.555825 20 1 0 4.530769 -1.861904 0.559259 21 1 0 4.534260 -0.998581 -0.975208 22 8 0 2.166982 -2.053472 -0.577267 23 8 0 1.967505 -0.128225 0.540022 24 1 0 0.678628 2.358382 -1.757063 25 7 0 0.253892 1.985553 -0.915374 26 1 0 0.890127 1.278339 -0.556896 27 6 0 0.098624 3.052056 0.075570 28 1 0 -0.589411 3.809275 -0.306456 29 1 0 -0.341423 2.636888 0.984372 30 1 0 1.039134 3.545634 0.349382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.105714 0.000000 3 H 3.171201 0.983392 0.000000 4 H 2.852504 0.958561 1.526289 0.000000 5 C 1.504050 3.221603 3.686302 3.018865 0.000000 6 H 2.119693 3.696288 4.263381 3.243454 1.087669 7 H 2.152895 4.109880 4.526325 4.043495 1.092620 8 H 2.128073 2.496280 3.129394 2.511016 1.092078 9 C 3.956087 5.434598 4.783359 5.162324 5.454342 10 N 1.338477 3.287926 3.050179 3.375926 2.436700 11 H 1.994408 3.676022 3.186288 3.726276 3.341995 12 C 2.470629 3.415941 3.248044 3.851756 2.881718 13 H 3.327790 4.176341 3.801832 4.678640 3.935423 14 H 2.842830 2.651583 2.565863 3.290133 3.018345 15 H 2.796229 4.077611 4.115002 4.463346 2.749937 16 O 1.240972 3.611546 3.600491 3.072661 2.386510 17 H 2.524675 4.515194 4.181048 4.022906 3.906663 18 C 5.447958 6.800045 6.085567 6.521676 6.942363 19 H 5.985317 7.105490 6.296034 6.960283 7.488365 20 H 5.812961 7.555854 6.906680 7.233811 7.275883 21 H 5.906645 6.979039 6.284785 6.610531 7.365193 22 O 3.501183 5.308027 4.856353 4.833977 4.908380 23 O 3.583990 4.799270 4.061266 4.732338 5.062554 24 H 4.767718 3.256712 2.345563 3.489673 5.729643 25 N 4.017812 2.820829 1.837826 3.172637 4.995473 26 H 3.649630 3.309091 2.384510 3.460140 4.859428 27 C 4.860489 3.671159 2.769966 4.277708 5.737697 28 H 5.476674 3.689645 2.924427 4.427590 6.138743 29 H 4.453060 3.745779 2.961851 4.404753 5.271082 30 H 5.657077 4.708209 3.769450 5.240156 6.666416 6 7 8 9 10 6 H 0.000000 7 H 1.781136 0.000000 8 H 1.784196 1.774338 0.000000 9 C 5.821508 5.976468 5.928434 0.000000 10 N 3.322573 2.733644 2.746790 3.670721 0.000000 11 H 4.108915 3.703170 3.656939 2.765209 1.017917 12 C 3.950506 2.881713 2.796243 4.888585 1.450318 13 H 4.991251 3.863138 3.881097 4.871275 2.069709 14 H 4.045066 3.237181 2.532902 5.377858 2.105788 15 H 3.816838 2.352335 2.762930 5.676543 2.108273 16 O 2.482422 3.121065 3.071598 3.371882 2.252425 17 H 4.060761 4.528500 4.527460 1.924100 2.882343 18 C 7.264203 7.441790 7.427838 1.501940 5.130958 19 H 7.930905 7.946732 7.884584 2.135924 5.445356 20 H 7.545351 7.672931 7.889152 2.129552 5.557540 21 H 7.574065 7.980515 7.810674 2.131828 5.757919 22 O 5.054942 5.491092 5.516714 1.308995 3.670071 23 O 5.633894 5.533770 5.390604 1.223015 2.939518 24 H 6.262837 6.540920 5.378682 4.289689 4.360728 25 N 5.646896 5.718806 4.670421 3.948576 3.450717 26 H 5.486236 5.544355 4.759667 2.943445 3.046392 27 C 6.554733 6.271291 5.325516 4.793463 3.968844 28 H 6.943208 6.689643 5.548091 5.813324 4.681143 29 H 6.196235 5.640800 4.907523 4.809629 3.377164 30 H 7.476301 7.170178 6.340171 4.837167 4.695155 11 12 13 14 15 11 H 0.000000 12 C 2.128829 0.000000 13 H 2.308524 1.089554 0.000000 14 H 2.732336 1.093955 1.780745 0.000000 15 H 2.945506 1.091781 1.762489 1.781056 0.000000 16 O 2.425063 3.596617 4.320321 3.943471 4.002429 17 H 2.436675 4.320211 4.721211 4.772236 4.919060 18 C 4.186349 6.279663 6.123968 6.777327 7.074239 19 H 4.441079 6.412756 6.084398 6.888404 7.262138 20 H 4.671467 6.747050 6.591797 7.370063 7.424815 21 H 4.856064 6.959795 6.899546 7.343353 7.791017 22 O 3.019270 5.068510 5.308217 5.551328 5.721437 23 O 1.934300 3.944194 3.796672 4.405511 4.826058 24 H 3.910914 4.736368 4.819485 4.291092 5.792495 25 N 3.040954 3.743679 3.807134 3.354492 4.811874 26 H 2.396297 3.645932 3.653168 3.553485 4.711278 27 C 3.590583 3.783728 3.506197 3.364533 4.833881 28 H 4.472972 4.292274 4.106335 3.630096 5.264363 29 H 3.108200 2.934678 2.498488 2.647437 3.941700 30 H 4.134092 4.592439 4.126900 4.328405 5.641775 16 17 18 19 20 16 O 0.000000 17 H 1.585876 0.000000 18 C 4.790483 3.246099 0.000000 19 H 5.501602 4.047386 1.087468 0.000000 20 H 5.111231 3.564341 1.091922 1.786020 0.000000 21 H 5.103040 3.556399 1.091737 1.787703 1.760661 22 O 2.590027 1.008537 2.349521 3.266383 2.629806 23 O 3.383935 2.363382 2.397046 2.539966 3.094565 24 H 4.808223 4.583619 5.142951 5.092294 6.165643 25 N 4.242961 4.144900 4.990885 4.950008 5.938783 26 H 3.715305 3.334763 4.012678 4.019137 4.935707 27 C 5.328185 5.247737 5.715080 5.426642 6.635124 28 H 6.020517 6.116273 6.746322 6.466181 7.689472 29 H 5.112601 5.159725 5.842327 5.572232 6.645157 30 H 6.013102 5.669175 5.497192 5.018416 6.440266 21 22 23 24 25 21 H 0.000000 22 O 2.622052 0.000000 23 O 3.105104 2.234882 0.000000 24 H 5.171692 4.803287 3.622295 0.000000 25 N 5.218255 4.481958 3.085888 1.013826 0.000000 26 H 4.317297 3.568156 2.083842 1.628381 1.016588 27 C 6.098086 5.547135 3.717879 2.043558 1.464072 28 H 7.057954 6.484045 4.770561 2.411903 2.099501 29 H 6.389748 5.543491 3.629663 2.938288 2.094678 30 H 5.883905 5.786251 3.794135 2.444716 2.156401 26 27 28 29 30 26 H 0.000000 27 C 2.042684 0.000000 28 H 2.942344 1.092115 0.000000 29 H 2.395387 1.091755 1.761314 0.000000 30 H 2.446256 1.096883 1.775328 1.770585 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8268749 0.5433390 0.4038681 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 796.3792599353 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 796.3595209832 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.77D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000474 -0.001199 0.002545 Rot= 1.000000 0.000065 -0.000088 -0.000021 Ang= 0.01 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15268608. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 2251. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2251 1956. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 2251. Iteration 1 A^-1*A deviation from orthogonality is 1.18D-15 for 1944 507. Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -649.941664849 A.U. after 14 cycles NFock= 14 Conv=0.40D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000000589 0.000015872 -0.000016540 2 8 0.000030243 -0.000071042 -0.000087141 3 1 -0.000006159 -0.000001503 0.000001742 4 1 -0.000027015 0.000061950 0.000112077 5 6 -0.000004191 -0.000001505 -0.000003585 6 1 0.000001249 -0.000000607 0.000004150 7 1 0.000000437 0.000002264 -0.000006082 8 1 0.000003837 -0.000007666 -0.000002186 9 6 -0.000000203 -0.000009695 -0.000006150 10 7 -0.000006500 0.000000398 -0.000003265 11 1 -0.000001652 0.000001039 0.000000980 12 6 -0.000003116 -0.000000487 -0.000008353 13 1 -0.000005824 0.000002021 -0.000006341 14 1 -0.000000981 -0.000001352 -0.000006981 15 1 -0.000002004 0.000003835 -0.000008014 16 8 -0.000010806 0.000003537 0.000016749 17 1 0.000004402 -0.000003152 0.000006470 18 6 0.000033918 -0.000026636 -0.000020356 19 1 -0.000004045 -0.000021646 -0.000007539 20 1 -0.000013889 0.000054733 -0.000044755 21 1 -0.000027978 0.000021033 0.000055643 22 8 0.000004999 0.000007578 0.000011011 23 8 0.000001746 -0.000003610 -0.000000725 24 1 -0.000005350 0.000000565 0.000007820 25 7 0.000008625 0.000003260 0.000018491 26 1 -0.000011696 0.000009920 -0.000010963 27 6 0.000003990 -0.000005112 -0.000006453 28 1 0.000021726 -0.000015776 0.000017958 29 1 0.000012912 -0.000007587 -0.000004870 30 1 0.000002733 -0.000010629 -0.000002792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112077 RMS 0.000022928 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 = 0.09684 NET REACTION COORDINATE UP TO THIS POINT = 7.58704 # 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 6 0 -1.255094 -1.616952 0.033355 2 8 0 -2.169185 0.780914 -1.714042 3 1 0 -1.334922 1.206116 -1.413722 4 1 0 -1.867527 0.012940 -2.201463 5 6 0 -2.717635 -1.946599 -0.087816 6 1 0 -2.835664 -2.743230 -0.818894 7 1 0 -3.127774 -2.267894 0.872568 8 1 0 -3.258504 -1.056982 -0.417497 9 6 0 2.653437 -1.001210 0.032362 10 7 0 -0.893485 -0.693294 0.931982 11 1 0 0.091698 -0.437854 0.912631 12 6 0 -1.814036 0.183904 1.629572 13 1 0 -1.249121 0.762067 2.360123 14 1 0 -2.307749 0.866755 0.931881 15 1 0 -2.572352 -0.386398 2.169623 16 8 0 -0.418222 -2.199072 -0.674347 17 1 0 1.158045 -2.047632 -0.575722 18 6 0 4.154920 -0.966386 0.045082 19 1 0 4.503993 -0.074819 0.560808 20 1 0 4.534467 -1.861090 0.542913 21 1 0 4.528276 -0.978887 -0.980985 22 8 0 2.166416 -2.054644 -0.573177 23 8 0 1.964715 -0.127407 0.540162 24 1 0 0.675563 2.361711 -1.757607 25 7 0 0.253756 1.986007 -0.915701 26 1 0 0.889914 1.275619 -0.563342 27 6 0 0.106687 3.048048 0.081341 28 1 0 -0.581256 3.809160 -0.293134 29 1 0 -0.329475 2.629573 0.990500 30 1 0 1.050113 3.537535 0.352546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.104628 0.000000 3 H 3.173344 0.983353 0.000000 4 H 2.833025 0.958312 1.525737 0.000000 5 C 1.504119 3.222536 3.689110 3.004993 0.000000 6 H 2.119677 3.696630 4.266542 3.231913 1.087670 7 H 2.152890 4.111530 4.528817 4.029900 1.092603 8 H 2.128493 2.499101 3.132769 2.502416 1.092084 9 C 3.956735 5.429878 4.782307 5.143694 5.454963 10 N 1.338446 3.286662 3.050402 3.356487 2.436861 11 H 1.994304 3.673744 3.185875 3.706664 3.342090 12 C 2.470507 3.415012 3.245937 3.835221 2.881832 13 H 3.327704 4.176804 3.800848 4.663871 3.935202 14 H 2.843279 2.650939 2.561916 3.277292 3.020390 15 H 2.795188 4.075294 4.111897 4.445520 2.747975 16 O 1.240992 3.609315 3.603099 3.053779 2.386433 17 H 2.525808 4.512971 4.183779 4.005381 3.907577 18 C 5.449003 6.792781 6.081631 6.501993 6.943378 19 H 5.985271 7.102009 6.295435 6.945078 7.488404 20 H 5.817068 7.550694 6.905498 7.213121 7.279981 21 H 5.906215 6.963494 6.272048 6.586317 7.364607 22 O 3.502312 5.304658 4.857823 4.816525 4.909298 23 O 3.583681 4.795373 4.059994 4.714051 5.062432 24 H 4.771241 3.254751 2.344292 3.490134 5.732672 25 N 4.019782 2.821390 1.838520 3.169546 4.997995 26 H 3.650216 3.305590 2.382828 3.446923 4.860373 27 C 4.859936 3.680067 2.775998 4.280257 5.740376 28 H 5.477531 3.702805 2.932502 4.439313 6.142885 29 H 4.450379 3.757209 2.969416 4.404657 5.273275 30 H 5.655493 4.715255 3.774071 5.240073 6.668252 6 7 8 9 10 6 H 0.000000 7 H 1.781100 0.000000 8 H 1.784193 1.774167 0.000000 9 C 5.821468 5.977695 5.929294 0.000000 10 N 3.322630 2.734035 2.747122 3.672163 0.000000 11 H 4.108818 3.703465 3.657378 2.766721 1.017944 12 C 3.950547 2.882755 2.795850 4.890183 1.450352 13 H 4.991029 3.863007 3.880945 4.874174 2.069816 14 H 4.046715 3.240677 2.534862 5.376969 2.105682 15 H 3.815131 2.351781 2.759290 5.679326 2.108207 16 O 2.482142 3.120794 3.072059 3.371854 2.252451 17 H 4.061121 4.529273 4.529054 1.923788 2.883779 18 C 7.264426 7.444212 7.428394 1.501941 5.132987 19 H 7.930609 7.946738 7.885309 2.135888 5.445461 20 H 7.546623 7.680111 7.892995 2.130336 5.565769 21 H 7.574086 7.981998 7.807532 2.131289 5.756430 22 O 5.055228 5.492186 5.518090 1.309041 3.671753 23 O 5.633223 5.534042 5.391033 1.223001 2.939907 24 H 6.266603 6.543427 5.381472 4.292460 4.362207 25 N 5.649741 5.720868 4.673753 3.947247 3.450905 26 H 5.486017 5.546182 4.761478 2.940889 3.048462 27 C 6.557954 6.272721 5.331475 4.783809 3.965044 28 H 6.949287 6.691353 5.555399 5.805932 4.676589 29 H 6.198540 5.641770 4.914505 4.795662 3.370901 30 H 7.477937 7.171344 6.345608 4.824249 4.691826 11 12 13 14 15 11 H 0.000000 12 C 2.128946 0.000000 13 H 2.309294 1.089544 0.000000 14 H 2.731250 1.093989 1.780879 0.000000 15 H 2.946157 1.091761 1.762442 1.781127 0.000000 16 O 2.424955 3.596514 4.320503 3.943296 4.001778 17 H 2.437965 4.321613 4.723139 4.772657 4.920618 18 C 4.188288 6.281895 6.127856 6.775907 7.078577 19 H 4.441162 6.413009 6.085740 6.886515 7.263610 20 H 4.679796 6.757686 6.605535 7.376202 7.438265 21 H 4.854041 6.956436 6.897263 7.334623 7.790782 22 O 3.020942 5.070226 5.310744 5.551390 5.723803 23 O 1.934761 3.944957 3.798968 4.404061 4.827753 24 H 3.912624 4.734335 4.818606 4.285836 5.790008 25 N 3.040421 3.741892 3.806270 3.350760 4.809825 26 H 2.398256 3.648569 3.658668 3.553577 4.713670 27 C 3.583682 3.780148 3.500968 3.363177 4.830486 28 H 4.465855 4.284744 4.095192 3.624802 5.256648 29 H 3.097185 2.931490 2.491826 2.650383 3.939151 30 H 4.127466 4.591404 4.125539 4.329427 5.641035 16 17 18 19 20 16 O 0.000000 17 H 1.586594 0.000000 18 C 4.790691 3.245882 0.000000 19 H 5.501478 4.047105 1.087528 0.000000 20 H 5.111270 3.561792 1.091965 1.786621 0.000000 21 H 5.103990 3.558779 1.091954 1.787472 1.760848 22 O 2.590646 1.008398 2.349617 3.266481 2.625030 23 O 3.383078 2.362875 2.397079 2.539907 3.099886 24 H 4.813581 4.590419 5.141190 5.095939 6.165677 25 N 4.245550 4.147719 4.985860 4.948898 5.937356 26 H 3.714434 3.334074 4.007123 4.018578 4.934117 27 C 5.327182 5.244335 5.701332 5.414655 6.627060 28 H 6.022521 6.116129 6.734359 6.455561 7.682534 29 H 5.108366 5.151894 5.825335 5.555248 6.635082 30 H 6.009924 5.662811 5.479020 5.002176 6.428228 21 22 23 24 25 21 H 0.000000 22 O 2.627155 0.000000 23 O 3.100121 2.234827 0.000000 24 H 5.158113 4.809335 3.624549 0.000000 25 N 5.202535 4.483576 3.084385 1.013844 0.000000 26 H 4.300570 3.566540 2.083603 1.628437 1.016614 27 C 6.074141 5.541511 3.707600 2.043626 1.464122 28 H 7.036039 6.481692 4.761608 2.412340 2.099695 29 H 6.364391 5.533213 3.614837 2.938357 2.094740 30 H 5.854399 5.777159 3.781996 2.444503 2.156357 26 27 28 29 30 26 H 0.000000 27 C 2.042196 0.000000 28 H 2.942139 1.092149 0.000000 29 H 2.394687 1.091754 1.761402 0.000000 30 H 2.445563 1.096906 1.775401 1.770492 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8269955 0.5437322 0.4040745 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 796.4863162638 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 796.4665546098 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.77D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000910 -0.000146 -0.000017 Rot= 1.000000 0.000191 0.000173 0.000026 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15241548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2242. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2233 1590. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2242. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2250 2238. Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -649.941666990 A.U. after 14 cycles NFock= 14 Conv=0.38D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000017622 -0.000031544 0.000025047 2 8 -0.000033593 0.000101793 0.000128151 3 1 0.000002724 -0.000000744 -0.000006198 4 1 0.000050018 -0.000100264 -0.000159016 5 6 -0.000000749 -0.000000832 0.000002876 6 1 -0.000003002 0.000002924 0.000004702 7 1 -0.000002463 -0.000000679 -0.000000829 8 1 -0.000001008 -0.000004486 0.000003760 9 6 0.000000009 -0.000016863 -0.000014834 10 7 -0.000011602 -0.000002882 0.000000333 11 1 -0.000005517 0.000004077 0.000000566 12 6 -0.000005374 0.000002452 -0.000012056 13 1 -0.000005877 0.000001198 -0.000002922 14 1 0.000010325 -0.000004656 0.000008879 15 1 0.000001116 0.000006871 -0.000008775 16 8 -0.000012872 0.000013502 0.000012256 17 1 -0.000002475 0.000002405 0.000001513 18 6 0.000083330 -0.000060443 -0.000039245 19 1 -0.000009203 -0.000061012 -0.000028184 20 1 -0.000045570 0.000124669 -0.000076036 21 1 -0.000056543 0.000017711 0.000140046 22 8 0.000006877 0.000015397 0.000008954 23 8 0.000005766 -0.000003423 -0.000002052 24 1 -0.000006861 0.000003609 0.000017806 25 7 0.000017548 0.000012155 0.000043299 26 1 -0.000027131 0.000033806 -0.000016921 27 6 -0.000001932 -0.000001702 -0.000025823 28 1 0.000038842 -0.000033820 0.000022591 29 1 0.000010609 -0.000006818 -0.000017828 30 1 -0.000013013 -0.000012403 -0.000010062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159016 RMS 0.000039844 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= -0.0002439799 Current lowest Hessian eigenvalue = 0.0000327286 Pt 77 Step number 1 out of a maximum of 40 Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09768 NET REACTION COORDINATE UP TO THIS POINT = 7.68472 # 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 6 0 -1.256324 -1.619788 0.036491 2 8 0 -2.168289 0.780242 -1.712773 3 1 0 -1.334190 1.205839 -1.412615 4 1 0 -1.866416 0.019307 -2.211319 5 6 0 -2.718721 -1.949004 -0.087232 6 1 0 -2.835464 -2.747537 -0.816448 7 1 0 -3.131395 -2.267512 0.873025 8 1 0 -3.258085 -1.059846 -0.420641 9 6 0 2.651796 -1.000068 0.032965 10 7 0 -0.896404 -0.693496 0.933172 11 1 0 0.088754 -0.437928 0.914552 12 6 0 -1.818238 0.186545 1.625563 13 1 0 -1.255467 0.764390 2.358040 14 1 0 -2.307607 0.869416 0.924796 15 1 0 -2.580042 -0.381601 2.162957 16 8 0 -0.418077 -2.204600 -0.667354 17 1 0 1.157364 -2.050662 -0.570265 18 6 0 4.153205 -0.960509 0.040362 19 1 0 4.501354 -0.073518 0.564521 20 1 0 4.538432 -1.859699 0.525406 21 1 0 4.521761 -0.959066 -0.987597 22 8 0 2.165867 -2.055620 -0.569649 23 8 0 1.962170 -0.127214 0.541208 24 1 0 0.674553 2.364403 -1.756590 25 7 0 0.255034 1.985457 -0.914990 26 1 0 0.891014 1.272247 -0.568121 27 6 0 0.114610 3.042866 0.087906 28 1 0 -0.573373 3.807310 -0.279566 29 1 0 -0.318153 2.620727 0.996967 30 1 0 1.060334 3.528916 0.357229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.106726 0.000000 3 H 3.176498 0.983336 0.000000 4 H 2.848069 0.958487 1.526123 0.000000 5 C 1.504093 3.223994 3.691422 3.018678 0.000000 6 H 2.119671 3.700505 4.270646 3.246559 1.087676 7 H 2.152958 4.111293 4.529709 4.042634 1.092630 8 H 2.128275 2.498636 3.133482 2.511542 1.092098 9 C 3.956951 5.426815 4.779520 5.146861 5.455032 10 N 1.338505 3.284908 3.049893 3.367023 2.436876 11 H 1.994246 3.671650 3.184720 3.715215 3.341981 12 C 2.470574 3.408739 3.240955 3.840827 2.881858 13 H 3.327746 4.171932 3.797224 4.669845 3.934841 14 H 2.844366 2.642751 2.554254 3.279109 3.022699 15 H 2.794136 4.067027 4.105707 4.450201 2.745786 16 O 1.240992 3.614613 3.609124 3.070388 2.386385 17 H 2.525805 4.514345 4.185952 4.015106 3.907389 18 C 5.449556 6.787119 6.075830 6.501227 6.943830 19 H 5.985033 7.099233 6.292805 6.947114 7.488105 20 H 5.820291 7.547108 6.902256 7.214043 7.283514 21 H 5.905215 6.950384 6.257764 6.577501 7.363098 22 O 3.502677 5.304127 4.857789 4.822833 4.909511 23 O 3.583465 4.792139 4.057147 4.717621 5.062075 24 H 4.776736 3.254726 2.344278 3.487518 5.736423 25 N 4.023346 2.821613 1.838769 3.169664 5.000839 26 H 3.652463 3.303276 2.380990 3.445777 4.861882 27 C 4.860293 3.684229 2.779434 4.284018 5.742578 28 H 5.479024 3.709580 2.937736 4.444389 6.146109 29 H 4.447993 3.762058 2.973268 4.411078 5.274529 30 H 5.654992 4.718488 3.776610 5.242200 6.669814 6 7 8 9 10 6 H 0.000000 7 H 1.781100 0.000000 8 H 1.784256 1.774283 0.000000 9 C 5.821097 5.979750 5.927565 0.000000 10 N 3.322680 2.734288 2.746737 3.673429 0.000000 11 H 4.108735 3.703844 3.656618 2.768101 1.017938 12 C 3.950569 2.883243 2.795282 4.891382 1.450398 13 H 4.990730 3.862228 3.880643 4.877088 2.069929 14 H 4.048816 3.243706 2.536861 5.374571 2.105768 15 H 3.813102 2.350442 2.755856 5.682561 2.108148 16 O 2.482089 3.120708 3.071966 3.371270 2.252535 17 H 4.060654 4.530293 4.527725 1.923788 2.884473 18 C 7.264233 7.447616 7.426279 1.501949 5.134876 19 H 7.930091 7.947807 7.883672 2.135863 5.445738 20 H 7.547395 7.688524 7.894330 2.130930 5.573486 21 H 7.573419 7.984030 7.801128 2.130727 5.754684 22 O 5.054995 5.494287 5.516614 1.308992 3.673058 23 O 5.632638 5.534924 5.389436 1.223016 2.940367 24 H 6.271843 6.546354 5.382925 4.293211 4.365029 25 N 5.653505 5.722993 4.675496 3.944166 3.452290 26 H 5.486981 5.548565 4.761873 2.936848 3.051703 27 C 6.561216 6.273203 5.335348 4.773431 3.961947 28 H 6.954948 6.691443 5.560287 5.797437 4.672509 29 H 6.200289 5.641327 4.919292 4.781218 3.364895 30 H 7.479881 7.171835 6.349060 4.811403 4.689275 11 12 13 14 15 11 H 0.000000 12 C 2.128877 0.000000 13 H 2.310012 1.089559 0.000000 14 H 2.729798 1.094015 1.781072 0.000000 15 H 2.946890 1.091755 1.762343 1.781097 0.000000 16 O 2.424961 3.596594 4.320779 3.943963 4.001010 17 H 2.438754 4.322147 4.724536 4.771592 4.921836 18 C 4.190115 6.283846 6.131936 6.772957 7.083584 19 H 4.441436 6.413320 6.087675 6.883376 7.266091 20 H 4.687484 6.767918 6.619189 7.380775 7.452451 21 H 4.851938 6.952453 6.894922 7.323992 7.790704 22 O 3.022281 5.071425 5.313130 5.549881 5.726529 23 O 1.935360 3.945346 3.801188 4.401297 4.829750 24 H 3.915510 4.732444 4.818215 4.279965 5.787554 25 N 3.040998 3.740181 3.805962 3.346266 4.807742 26 H 2.401383 3.651170 3.664385 3.552781 4.716167 27 C 3.577700 3.776090 3.496008 3.360269 4.826382 28 H 4.459414 4.276581 4.084309 3.617910 5.247820 29 H 3.086703 2.927563 2.485370 2.651457 3.935689 30 H 4.121945 4.589803 4.124171 4.328753 5.639605 16 17 18 19 20 16 O 0.000000 17 H 1.585918 0.000000 18 C 4.790119 3.245977 0.000000 19 H 5.500893 4.047111 1.087521 0.000000 20 H 5.109659 3.559296 1.091884 1.786994 0.000000 21 H 5.104499 3.561589 1.092032 1.787087 1.760850 22 O 2.590079 1.008516 2.349658 3.266430 2.620418 23 O 3.382563 2.362782 2.397052 2.539858 3.104655 24 H 4.822455 4.597094 5.136642 5.096609 6.162800 25 N 4.250998 4.150096 4.978669 4.945661 5.933588 26 H 3.716455 3.333568 3.999668 4.016033 4.930370 27 C 5.328234 5.240663 5.686785 5.402086 6.617911 28 H 6.026405 6.115210 6.721234 6.444080 7.674212 29 H 5.105265 5.143466 5.808045 5.538376 6.624425 30 H 6.009050 5.656974 5.460878 4.986093 6.415810 21 22 23 24 25 21 H 0.000000 22 O 2.631985 0.000000 23 O 3.095274 2.234781 0.000000 24 H 5.141771 4.813466 3.625739 0.000000 25 N 5.184635 4.483397 3.081915 1.013847 0.000000 26 H 4.282177 3.563700 2.082421 1.628532 1.016590 27 C 6.049392 5.534853 3.697075 2.043530 1.464115 28 H 7.012848 6.477773 4.752171 2.412654 2.099802 29 H 6.338625 5.522035 3.599829 2.938238 2.094682 30 H 5.825119 5.767873 3.770205 2.444002 2.156227 26 27 28 29 30 26 H 0.000000 27 C 2.041633 0.000000 28 H 2.941808 1.092123 0.000000 29 H 2.393738 1.091731 1.761435 0.000000 30 H 2.444892 1.096893 1.775390 1.770395 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8271218 0.5441999 0.4041466 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 796.5425854144 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 796.5228220702 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.77D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000617 -0.001079 0.002148 Rot= 1.000000 -0.000023 -0.000011 0.000020 Ang= -0.00 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15201003. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 2248. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2248 999. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 2248. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2219 1659. Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -649.941669908 A.U. after 14 cycles NFock= 14 Conv=0.28D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000018163 0.000003450 -0.000017177 2 8 0.000003664 -0.000013702 -0.000037478 3 1 -0.000001454 -0.000000019 0.000004534 4 1 -0.000014602 0.000026309 0.000025356 5 6 -0.000007816 -0.000001881 -0.000002799 6 1 0.000000636 0.000004813 0.000007955 7 1 0.000004089 0.000004828 -0.000013781 8 1 0.000010947 -0.000013045 0.000001909 9 6 0.000005759 -0.000021400 -0.000014596 10 7 -0.000017846 0.000001322 -0.000006982 11 1 0.000000405 0.000000818 0.000002093 12 6 -0.000004789 -0.000006494 -0.000012310 13 1 -0.000004034 -0.000001307 -0.000007884 14 1 0.000015693 -0.000021248 0.000028379 15 1 0.000012860 0.000006144 -0.000013392 16 8 -0.000027409 0.000018761 0.000032117 17 1 0.000008535 0.000000206 0.000003870 18 6 0.000079316 -0.000066145 -0.000039240 19 1 -0.000004742 -0.000056033 -0.000028243 20 1 -0.000044610 0.000124370 -0.000070390 21 1 -0.000054745 0.000011462 0.000141149 22 8 0.000003931 0.000011161 0.000009357 23 8 0.000008382 -0.000003979 -0.000000127 24 1 -0.000003377 -0.000001839 0.000014142 25 7 0.000013435 0.000009266 0.000030358 26 1 -0.000017455 0.000022268 -0.000008898 27 6 -0.000005214 -0.000003922 -0.000018050 28 1 0.000024839 -0.000026097 0.000013010 29 1 0.000006542 -0.000001759 -0.000015704 30 1 -0.000009105 -0.000006306 -0.000007177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141149 RMS 0.000029156 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 = 0.09319 NET REACTION COORDINATE UP TO THIS POINT = 7.77792 # 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 6 0 -1.256609 -1.618769 0.032359 2 8 0 -2.175138 0.790754 -1.709363 3 1 0 -1.339121 1.212649 -1.409315 4 1 0 -1.876640 0.031475 -2.212363 5 6 0 -2.718909 -1.947626 -0.093590 6 1 0 -2.834981 -2.744453 -0.824755 7 1 0 -3.132485 -2.268412 0.865496 8 1 0 -3.257994 -1.057661 -0.425226 9 6 0 2.651648 -0.999538 0.032346 10 7 0 -0.897633 -0.694155 0.931116 11 1 0 0.087630 -0.438880 0.914457 12 6 0 -1.820094 0.183150 1.626026 13 1 0 -1.257826 0.759217 2.360267 14 1 0 -2.309883 0.867736 0.927392 15 1 0 -2.581484 -0.387148 2.161627 16 8 0 -0.417661 -2.202374 -0.671580 17 1 0 1.157839 -2.049750 -0.572519 18 6 0 4.152962 -0.958212 0.038414 19 1 0 4.500673 -0.075710 0.570379 20 1 0 4.540437 -1.861516 0.513579 21 1 0 4.519627 -0.945739 -0.990103 22 8 0 2.166316 -2.054725 -0.571391 23 8 0 1.961484 -0.127806 0.541789 24 1 0 0.671826 2.367169 -1.754173 25 7 0 0.254399 1.984582 -0.913173 26 1 0 0.889306 1.267109 -0.573095 27 6 0 0.122579 3.036221 0.097081 28 1 0 -0.564356 3.805548 -0.262253 29 1 0 -0.307350 2.609881 1.005523 30 1 0 1.071440 3.516981 0.365047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 3.111767 0.000000 3 H 3.178390 0.983335 0.000000 4 H 2.854212 0.958444 1.526102 0.000000 5 C 1.504105 3.225699 3.690838 3.019182 0.000000 6 H 2.119686 3.703459 4.270593 3.248023 1.087662 7 H 2.152919 4.111557 4.528653 4.042257 1.092609 8 H 2.128326 2.497643 3.131263 2.507631 1.092077 9 C 3.957009 5.434755 4.785228 5.158208 5.455054 10 N 1.338484 3.287719 3.050972 3.371417 2.436854 11 H 1.994295 3.676485 3.187959 3.722445 3.342025 12 C 2.470668 3.408820 3.241064 3.841801 2.881866 13 H 3.327759 4.171851 3.797625 4.671348 3.934867 14 H 2.844851 2.641318 2.553731 3.277972 3.022576 15 H 2.793916 4.066587 4.105416 4.450151 2.745902 16 O 1.240951 3.622779 3.613271 3.081025 2.386360 17 H 2.526100 4.524335 4.192647 4.028480 3.907553 18 C 5.449755 6.794001 6.080422 6.511650 6.943988 19 H 5.984713 7.107350 6.299385 6.958826 7.487809 20 H 5.822047 7.554796 6.907765 7.224476 7.285202 21 H 5.904515 6.953605 6.257740 6.584915 7.362331 22 O 3.502997 5.314127 4.864766 4.836374 4.909704 23 O 3.583101 4.798236 4.061727 4.726724 5.061771 24 H 4.774752 3.254580 2.344302 3.487131 5.733417 25 N 4.020114 2.821665 1.838843 3.169204 4.997453 26 H 3.646892 3.302852 2.380781 3.444481 4.856301 27 C 4.855438 3.685765 2.780505 4.284730 5.740134 28 H 5.476242 3.711836 2.939241 4.446194 6.145694 29 H 4.441804 3.764101 2.974600 4.411988 5.272052 30 H 5.648577 4.719720 3.777448 5.242420 6.666260 6 7 8 9 10 6 H 0.000000 7 H 1.781031 0.000000 8 H 1.784329 1.774157 0.000000 9 C 5.820863 5.979998 5.927615 0.000000 10 N 3.322668 2.734438 2.746471 3.674023 0.000000 11 H 4.108793 3.703879 3.656616 2.768871 1.017932 12 C 3.950592 2.882868 2.795497 4.892346 1.450344 13 H 4.990740 3.862024 3.880811 4.878158 2.069904 14 H 4.048908 3.242827 2.536857 5.376301 2.105698 15 H 3.813086 2.350045 2.756640 5.682828 2.108024 16 O 2.482085 3.120454 3.072222 3.370903 2.252495 17 H 4.060645 4.530185 4.528301 1.923610 2.885051 18 C 7.264094 7.448384 7.426111 1.501895 5.135675 19 H 7.929717 7.947335 7.883677 2.135844 5.445578 20 H 7.547682 7.691757 7.895762 2.131223 5.577605 21 H 7.573174 7.984205 7.798910 2.130174 5.753355 22 O 5.054987 5.494325 5.517123 1.308994 3.673754 23 O 5.632083 5.534934 5.389128 1.223019 2.940557 24 H 6.268189 6.544009 5.379502 4.294888 4.364135 25 N 5.649412 5.720367 4.672284 3.942814 3.450248 26 H 5.479624 5.544750 4.756734 2.934297 3.049976 27 C 6.558440 6.270967 5.334880 4.763165 3.956280 28 H 6.955189 6.690298 5.561748 5.789501 4.667175 29 H 6.197397 5.639037 4.919777 4.767668 3.357175 30 H 7.475380 7.168975 6.347903 4.796530 4.683092 11 12 13 14 15 11 H 0.000000 12 C 2.129005 0.000000 13 H 2.309991 1.089546 0.000000 14 H 2.730473 1.093910 1.780935 0.000000 15 H 2.946571 1.091706 1.762294 1.780965 0.000000 16 O 2.425025 3.596740 4.320764 3.944971 4.000530 17 H 2.439538 4.322907 4.725142 4.773526 4.921619 18 C 4.190952 6.284951 6.133285 6.774418 7.084272 19 H 4.441310 6.413540 6.087784 6.884855 7.265398 20 H 4.691704 6.773075 6.625583 7.385590 7.457317 21 H 4.850449 6.950582 6.892810 7.321728 7.789172 22 O 3.023183 5.072297 5.313910 5.551891 5.726413 23 O 1.935711 3.946213 3.802319 4.402769 4.830082 24 H 3.916220 4.733428 4.820548 4.281318 5.788244 25 N 3.039936 3.741151 3.808379 3.348219 4.808506 26 H 2.401227 3.654031 3.670523 3.556089 4.718225 27 C 3.570105 3.775137 3.494606 3.362828 4.826361 28 H 4.452516 4.273668 4.079049 3.618406 5.246208 29 H 3.075589 2.926165 2.482679 2.655431 3.935790 30 H 4.113219 4.589713 4.124517 4.332214 5.640370 16 17 18 19 20 16 O 0.000000 17 H 1.585972 0.000000 18 C 4.789846 3.245837 0.000000 19 H 5.500470 4.046924 1.087520 0.000000 20 H 5.109160 3.557669 1.091731 1.787152 0.000000 21 H 5.104645 3.562982 1.091993 1.786734 1.760722 22 O 2.590131 1.008491 2.349673 3.266399 2.617429 23 O 3.381779 2.362498 2.396985 2.539884 3.107659 24 H 4.820758 4.598009 5.137103 5.102084 6.163653 25 N 4.247427 4.148263 4.976378 4.947380 5.932808 26 H 3.708797 3.327712 3.997180 4.019038 4.929494 27 C 5.322178 5.233281 5.674762 5.392201 6.608992 28 H 6.023637 6.111198 6.710953 6.435212 7.666580 29 H 5.097317 5.133143 5.793183 5.524386 6.613353 30 H 6.000254 5.645795 5.443328 4.970838 6.401893 21 22 23 24 25 21 H 0.000000 22 O 2.635003 0.000000 23 O 3.091894 2.234758 0.000000 24 H 5.134660 4.815144 3.627610 0.000000 25 N 5.175410 4.481990 3.081109 1.013853 0.000000 26 H 4.271982 3.558840 2.082864 1.628611 1.016625 27 C 6.030921 5.526432 3.686517 2.043635 1.464218 28 H 6.996527 6.472630 4.743166 2.413070 2.099994 29 H 6.318597 5.510375 3.585748 2.938301 2.094745 30 H 5.800199 5.754961 3.756047 2.443942 2.156305 26 27 28 29 30 26 H 0.000000 27 C 2.041265 0.000000 28 H 2.941671 1.092183 0.000000 29 H 2.393126 1.091728 1.761512 0.000000 30 H 2.444424 1.096938 1.775557 1.770340 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8282314 0.5438657 0.4041861 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 796.5661546204 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 796.5463841536 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.77D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000396 0.000783 0.000819 Rot= 0.999999 -0.001305 -0.000001 0.000183 Ang= -0.15 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 15282147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2240. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 2248 1717. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2240. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2225 1663. Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -649.941670745 A.U. after 13 cycles NFock= 13 Conv=0.70D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 -0.000003240 0.000009435 -0.000002105 2 8 -0.000008890 0.000010793 -0.000010361 3 1 0.000004149 -0.000000666 0.000005816 4 1 0.000007784 -0.000019141 0.000020183 5 6 0.000003738 0.000001002 -0.000003229 6 1 0.000000798 0.000002866 -0.000001034 7 1 -0.000000138 -0.000000434 0.000001697 8 1 -0.000003717 0.000002661 0.000000086 9 6 -0.000006851 -0.000003011 -0.000006235 10 7 0.000014177 -0.000010913 -0.000012601 11 1 -0.000002360 0.000001832 -0.000002081 12 6 0.000009644 0.000005874 0.000007649 13 1 0.000000954 -0.000004096 0.000000564 14 1 -0.000010126 0.000012372 -0.000012354 15 1 -0.000012182 -0.000006999 0.000009919 16 8 -0.000001177 0.000001005 -0.000003776 17 1 -0.000003521 0.000000296 -0.000001509 18 6 0.000064004 -0.000023884 -0.000015017 19 1 -0.000010429 -0.000053800 -0.000026512 20 1 -0.000020589 0.000069403 -0.000039005 21 1 -0.000029345 0.000005721 0.000086859 22 8 0.000005282 0.000010600 0.000004665 23 8 0.000003690 -0.000009864 -0.000003803 24 1 -0.000003885 0.000004397 0.000020339 25 7 0.000031615 0.000020510 0.000080295 26 1 -0.000046927 0.000055908 -0.000019879 27 6 0.000000283 -0.000000828 -0.000054928 28 1 0.000054847 -0.000054453 0.000022193 29 1 0.000001494 -0.000007708 -0.000022489 30 1 -0.000039081 -0.000018878 -0.000023344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086859 RMS 0.000024377 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 = 0.09538 NET REACTION COORDINATE UP TO THIS POINT = 7.87330 # OF POINTS ALONG THE PATH = 79 # 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 6 0 -1.338505 -1.217056 -0.243872 2 8 0 -1.677102 0.298385 -1.179578 3 1 0 -0.608397 1.054187 -1.111609 4 1 0 -1.789457 0.004560 -2.087448 5 6 0 -2.741752 -1.760977 -0.201113 6 1 0 -3.044654 -2.036077 -1.210117 7 1 0 -2.754281 -2.655687 0.427019 8 1 0 -3.439531 -1.027583 0.196408 9 6 0 2.522776 -0.757677 -0.024850 10 7 0 -0.803015 -0.774436 0.933511 11 1 0 0.182326 -0.502496 0.885862 12 6 0 -1.602392 0.013204 1.852264 13 1 0 -0.944469 0.397435 2.631969 14 1 0 -2.092294 0.858652 1.354826 15 1 0 -2.369321 -0.597643 2.334845 16 8 0 -0.540647 -1.903680 -1.041430 17 1 0 0.444117 -1.670526 -0.931056 18 6 0 4.008070 -0.967964 0.205907 19 1 0 4.484656 -0.039446 0.520365 20 1 0 4.131223 -1.700637 1.008795 21 1 0 4.485393 -1.363313 -0.690663 22 8 0 1.959685 -1.486415 -0.874924 23 8 0 1.940844 0.124761 0.668085 24 1 0 0.797293 1.962549 -1.808547 25 7 0 0.338810 1.746320 -0.928600 26 1 0 1.005771 1.192761 -0.352634 27 6 0 -0.056377 2.975790 -0.221051 28 1 0 -0.790321 3.519967 -0.814799 29 1 0 -0.512092 2.695631 0.727975 30 1 0 0.803642 3.617412 -0.025541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.812940 0.000000 3 H 2.538615 1.310720 0.000000 4 H 2.257094 0.960825 1.857117 0.000000 5 C 1.505583 2.516316 3.647651 2.753588 0.000000 6 H 2.124940 2.705706 3.936342 2.551358 1.088816 7 H 2.127011 3.531007 4.553609 3.785544 1.093258 8 H 2.155007 2.599555 3.749666 3.000677 1.087559 9 C 3.894675 4.481924 3.777319 4.840524 5.362177 10 N 1.367075 2.525889 2.750318 3.272017 2.453434 11 H 2.024802 2.892218 2.652997 3.603555 3.363855 12 C 2.444782 3.046140 3.294877 3.944160 2.943164 13 H 3.321492 3.882583 3.815579 4.810535 3.989400 14 H 2.726279 2.628590 2.885045 3.559555 3.115316 15 H 2.845354 3.692316 4.208021 4.500618 2.814806 16 O 1.320655 2.481876 2.959475 2.508996 2.360374 17 H 1.963568 2.904814 2.926507 3.021922 3.269673 18 C 5.371240 5.987018 5.209291 6.310040 6.808424 19 H 5.989994 6.400874 5.458805 6.794639 7.463590 20 H 5.632136 6.520867 5.877854 6.895569 6.978919 21 H 5.842843 6.401299 5.654043 6.572354 7.254614 22 O 3.368804 4.062578 3.620183 4.212991 4.757407 23 O 3.658726 4.066145 3.244961 4.639241 5.122326 24 H 4.137599 3.047568 1.812956 3.256192 5.382688 25 N 3.473303 2.494675 1.187325 2.984322 4.724429 26 H 3.363730 2.946447 1.789073 3.497814 4.774040 27 C 4.384555 3.273227 2.188693 3.913465 5.445052 28 H 4.802692 3.361255 2.490234 3.869883 5.663308 29 H 4.115406 3.277620 2.467323 4.098796 5.069116 30 H 5.292310 4.301376 3.121461 4.901870 6.444200 6 7 8 9 10 6 H 0.000000 7 H 1.774387 0.000000 8 H 1.775190 1.781424 0.000000 9 C 5.833991 5.626185 5.972513 0.000000 10 N 3.348407 2.757369 2.749296 3.461159 0.000000 11 H 4.142270 3.670208 3.724100 2.524326 1.023288 12 C 3.957000 3.237460 2.683315 4.597263 1.450340 13 H 5.009429 4.178369 3.766692 4.518270 2.068344 14 H 3.983137 3.694540 2.591305 5.080837 2.122904 15 H 3.884833 2.832585 2.429632 5.433819 2.109101 16 O 2.513173 2.760803 3.271593 3.425101 2.290071 17 H 3.518953 3.611739 4.094786 2.444448 2.415559 18 C 7.272338 6.973284 7.447846 1.517750 4.869640 19 H 7.979450 7.697769 7.992128 2.159187 5.354471 20 H 7.518598 6.975726 7.643906 2.131830 5.020978 21 H 7.577866 7.438570 7.981481 2.159159 5.563450 22 O 5.045582 5.028293 5.523569 1.253298 3.377848 23 O 5.749092 5.461978 5.522573 1.263923 2.899615 24 H 5.577427 6.240155 5.559803 3.682187 4.191772 25 N 5.082677 5.548205 4.820378 3.443323 3.335480 26 H 5.250392 5.436580 4.999209 2.492580 2.965761 27 C 5.918349 6.277914 5.258041 4.541949 3.994330 28 H 6.008987 6.598329 5.359204 5.467986 4.636663 29 H 5.706061 5.809870 4.766003 4.658595 3.488301 30 H 6.940789 7.226022 6.295218 4.700727 4.773830 11 12 13 14 15 11 H 0.000000 12 C 2.094063 0.000000 13 H 2.264605 1.090154 0.000000 14 H 2.691942 1.096463 1.778009 0.000000 15 H 2.935900 1.092794 1.763140 1.777069 0.000000 16 O 2.490072 3.629767 4.353397 3.972421 4.055739 17 H 2.175780 3.843177 4.347387 4.249162 4.442141 18 C 3.913478 5.928783 5.681350 6.470779 6.733545 19 H 4.342585 6.231282 5.841672 6.690230 7.112027 20 H 4.128491 6.043429 5.727063 6.738091 6.725480 21 H 4.662920 6.739615 6.604811 7.237895 7.531737 22 O 2.688395 4.730201 4.927606 5.185524 5.461943 23 O 1.879697 3.737546 3.500889 4.156491 4.677337 24 H 3.703305 4.791656 5.020109 4.424390 5.809451 25 N 2.893775 3.808564 4.017954 3.451414 4.845432 26 H 2.255178 3.613232 3.652922 3.553176 4.671117 27 C 3.657965 3.932647 3.946688 3.333260 4.965051 28 H 4.474204 4.479963 4.653405 3.672193 5.419244 29 H 3.276456 3.106154 3.015601 2.502893 4.108160 30 H 4.265013 4.722867 4.526203 4.231149 5.779776 16 17 18 19 20 16 O 0.000000 17 H 1.017990 0.000000 18 C 4.808559 3.806315 0.000000 19 H 5.582852 4.592711 1.090030 0.000000 20 H 5.105979 4.166375 1.093895 1.767211 0.000000 21 H 5.067160 4.060059 1.089943 1.794217 1.768440 22 O 2.540373 1.527741 2.373366 3.227387 2.882684 23 O 3.632466 2.832048 2.383501 2.553383 2.871571 24 H 4.162485 3.754192 4.791140 4.798798 5.698372 25 N 3.756151 3.418469 4.702968 4.740938 5.478815 26 H 3.528994 2.974633 3.740922 3.792506 4.471431 27 C 4.971596 4.726822 5.679367 5.501120 6.396678 28 H 5.434119 5.336532 6.648903 6.502112 7.402824 29 H 4.928009 4.767603 5.841776 5.700108 6.400501 30 H 5.772487 5.376942 5.598893 5.217325 6.358010 21 22 23 24 25 21 H 0.000000 22 O 2.535411 0.000000 23 O 3.245811 2.230946 0.000000 24 H 5.090492 3.757414 3.289207 0.000000 25 N 5.188505 3.616723 2.783051 1.015513 0.000000 26 H 4.330768 2.891491 1.748386 1.660036 1.040673 27 C 6.298891 4.939972 3.592746 2.067740 1.472547 28 H 7.189923 5.712268 4.602785 2.435898 2.105638 29 H 6.592603 5.115513 3.553851 2.947175 2.090327 30 H 6.229390 5.301597 3.738042 2.432636 2.128984 26 27 28 29 30 26 H 0.000000 27 C 2.079582 0.000000 28 H 2.975807 1.089650 0.000000 29 H 2.393792 1.089411 1.771184 0.000000 30 H 2.454950 1.090659 1.781331 1.774436 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9604010 0.5959705 0.4739026 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 837.1438675547 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 837.1227661363 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.87D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001016 0.095939 -0.025705 Rot= 0.999918 -0.010424 -0.002598 -0.006951 Ang= -1.47 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13815948. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2120. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 2035 1096. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2120. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 2137 1653. Error on total polarization charges = 0.00565 SCF Done: E(RwB97XD) = -649.903411212 A.U. after 18 cycles NFock= 18 Conv=0.83D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 -0.001097911 0.002539600 -0.002118825 2 8 -0.000254343 -0.003598943 0.001442563 3 1 0.003389632 0.002063224 0.000811431 4 1 -0.000431615 -0.001167006 0.000837448 5 6 -0.000087194 0.000005317 -0.000112985 6 1 -0.000399438 -0.000153222 -0.000046932 7 1 0.000503418 0.000159240 -0.000035686 8 1 -0.000367670 -0.000177490 -0.000019347 9 6 0.000131562 0.000177241 -0.000180499 10 7 -0.000215608 -0.000035284 -0.000110810 11 1 -0.000339400 0.000113360 -0.000119506 12 6 0.000029631 0.000072144 -0.000084012 13 1 -0.000003573 0.000017564 0.000000156 14 1 -0.000118477 0.000205143 0.000184601 15 1 -0.000034620 0.000123815 -0.000004957 16 8 -0.000204760 -0.000073688 -0.000446335 17 1 -0.000670884 -0.000039670 -0.000112866 18 6 0.000059909 0.000036514 0.000118076 19 1 0.000091541 0.000016202 0.000071239 20 1 0.000003024 -0.000004904 0.000059252 21 1 0.000003862 0.000015161 0.000081370 22 8 0.000330421 0.000167569 -0.000067894 23 8 0.000109318 0.000732446 -0.000632370 24 1 -0.000415044 -0.000393177 0.000013883 25 7 0.000451845 0.000260240 0.000254486 26 1 -0.000061538 -0.000517429 0.000267864 27 6 -0.000279329 -0.000051555 0.000079513 28 1 -0.000080046 0.000002282 -0.000033740 29 1 -0.000095706 -0.000045773 0.000117122 30 1 0.000052995 -0.000448920 -0.000212239 ------------------------------------------------------------------- Cartesian Forces: Max 0.003598943 RMS 0.000746648 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: 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 = 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 6 0 -1.345481 -1.198105 -0.259111 2 8 0 -1.677397 0.273010 -1.168348 3 1 0 -0.581374 1.070141 -1.104472 4 1 0 -1.792872 -0.004596 -2.081826 5 6 0 -2.743036 -1.760699 -0.202307 6 1 0 -3.047806 -2.037312 -1.210424 7 1 0 -2.750296 -2.654542 0.426819 8 1 0 -3.442359 -1.029053 0.196248 9 6 0 2.523772 -0.756329 -0.026206 10 7 0 -0.804631 -0.774737 0.932664 11 1 0 0.179519 -0.501690 0.884800 12 6 0 -1.602244 0.013760 1.851531 13 1 0 -0.944472 0.397535 2.631915 14 1 0 -2.093225 0.860261 1.356320 15 1 0 -2.369578 -0.596685 2.334808 16 8 0 -0.542229 -1.904069 -1.044878 17 1 0 0.438789 -1.670835 -0.931934 18 6 0 4.008514 -0.967683 0.206765 19 1 0 4.485365 -0.039300 0.520918 20 1 0 4.131242 -1.700690 1.009268 21 1 0 4.485436 -1.363204 -0.690058 22 8 0 1.962114 -1.485179 -0.875458 23 8 0 1.941755 0.130191 0.663386 24 1 0 0.794967 1.960114 -1.808746 25 7 0 0.337327 1.744840 -0.927730 26 1 0 1.005730 1.189159 -0.350553 27 6 0 -0.058097 2.975853 -0.220241 28 1 0 -0.790788 3.519919 -0.815043 29 1 0 -0.512682 2.695278 0.728712 30 1 0 0.804037 3.614647 -0.026817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.760983 0.000000 3 H 2.538392 1.356747 0.000000 4 H 2.224167 0.961687 1.891563 0.000000 5 C 1.507613 2.490943 3.674280 2.742135 0.000000 6 H 2.123011 2.686518 3.968725 2.542860 1.088898 7 H 2.136636 3.502318 4.574094 3.772556 1.093072 8 H 2.152400 2.583135 3.779381 2.993316 1.087752 9 C 3.901349 4.473683 3.760396 4.839844 5.364609 10 N 1.375532 2.504745 2.757416 3.264490 2.453099 11 H 2.029569 2.874667 2.647038 3.596985 3.362771 12 C 2.447315 3.031918 3.300919 3.938017 2.944208 13 H 3.326395 3.872297 3.813768 4.806334 3.990691 14 H 2.721325 2.625210 2.895728 3.557955 3.117852 15 H 2.852874 3.675267 4.219553 4.493308 2.816265 16 O 1.327038 2.458358 2.975064 2.499474 2.360939 17 H 1.964634 2.883170 2.929753 3.013124 3.265646 18 C 5.379164 5.979953 5.190293 6.310410 6.810260 19 H 5.995835 6.397717 5.435493 6.796450 7.465657 20 H 5.644101 6.509823 5.861241 6.893963 6.980488 21 H 5.849151 6.394253 5.636087 6.572670 7.255806 22 O 3.376756 4.052537 3.612677 4.212763 4.761038 23 O 3.663508 4.058806 3.221025 4.637003 5.125636 24 H 4.117916 3.060884 1.783919 3.260608 5.379829 25 N 3.455405 2.506649 1.153459 2.988346 4.722677 26 H 3.351953 2.950811 1.761096 3.500647 4.772513 27 C 4.368157 3.290349 2.165045 3.918931 5.444643 28 H 4.782938 3.384274 2.475689 3.876998 5.663183 29 H 4.102168 3.289799 2.450786 4.102113 5.069221 30 H 5.276076 4.315917 3.091151 4.905703 6.442582 6 7 8 9 10 6 H 0.000000 7 H 1.774838 0.000000 8 H 1.775101 1.781664 0.000000 9 C 5.838302 5.623543 5.976502 0.000000 10 N 3.349442 2.752301 2.750381 3.463818 0.000000 11 H 4.142912 3.664469 3.724274 2.527903 1.022446 12 C 3.958802 3.235377 2.685786 4.598145 1.449907 13 H 5.011593 4.175958 3.769226 4.519483 2.069113 14 H 3.986895 3.694530 2.595272 5.083444 2.124424 15 H 3.886395 2.831985 2.431304 5.435508 2.108736 16 O 2.514573 2.757656 3.273653 3.428608 2.292361 17 H 3.516847 3.603353 4.092431 2.450268 2.413672 18 C 7.276276 6.969608 7.451133 1.517698 4.871399 19 H 7.983624 7.694357 7.995863 2.159010 5.356721 20 H 7.521907 6.971703 7.646668 2.132601 5.022559 21 H 7.581223 7.434433 7.984180 2.158037 5.564561 22 O 5.051372 5.026942 5.528556 1.252162 3.380668 23 O 5.753690 5.461322 5.527273 1.264990 2.904142 24 H 5.577123 6.233914 5.559681 3.680391 4.189684 25 N 5.083671 5.542813 4.821186 3.442257 3.333677 26 H 5.251728 5.430108 5.000495 2.488890 2.963265 27 C 5.920358 6.274390 5.259844 4.542343 3.994174 28 H 6.011095 6.595897 5.361593 5.467620 4.636673 29 H 5.708284 5.806774 4.768351 4.658706 3.488242 30 H 6.941344 7.220928 6.296474 4.697119 4.772327 11 12 13 14 15 11 H 0.000000 12 C 2.091635 0.000000 13 H 2.263708 1.090388 0.000000 14 H 2.691209 1.096749 1.777889 0.000000 15 H 2.934185 1.093161 1.762859 1.776654 0.000000 16 O 2.492236 3.631926 4.356373 3.976539 4.058415 17 H 2.175923 3.840749 4.346560 4.248959 4.439856 18 C 3.916387 5.928667 5.681307 6.472563 6.733964 19 H 4.345863 6.231559 5.842111 6.692156 7.112743 20 H 4.131490 6.043311 5.726989 6.739652 6.725812 21 H 4.665116 6.739106 6.604514 7.239492 7.531838 22 O 2.691357 4.731589 4.928947 5.189190 5.464319 23 O 1.885145 3.739675 3.503839 4.158632 4.680768 24 H 3.700601 4.788793 5.018643 4.423683 5.806944 25 N 2.890859 3.805636 4.016132 3.450645 4.842956 26 H 2.251154 3.610023 3.650353 3.553184 4.668309 27 C 3.656622 3.930728 3.945653 3.332119 4.963290 28 H 4.472617 4.479087 4.653431 3.672185 5.418539 29 H 3.274769 3.104578 3.014672 2.501858 4.106656 30 H 4.262077 4.720674 4.525036 4.230111 5.777925 16 17 18 19 20 16 O 0.000000 17 H 1.014667 0.000000 18 C 4.811724 3.812348 0.000000 19 H 5.586213 4.598637 1.089942 0.000000 20 H 5.109032 4.171734 1.093788 1.767515 0.000000 21 H 5.069107 4.065525 1.090038 1.794208 1.768349 22 O 2.544780 1.535636 2.372080 3.226023 2.881623 23 O 3.636832 2.836837 2.384392 2.553228 2.874998 24 H 4.159747 3.752259 4.791781 4.800419 5.698545 25 N 3.755247 3.417185 4.703454 4.742147 5.478817 26 H 3.527934 2.973044 3.738888 3.791626 4.468687 27 C 4.972730 4.727062 5.680770 5.503045 6.397837 28 H 5.434542 5.335677 6.649509 6.503123 7.403327 29 H 4.929552 4.767178 5.842168 5.701014 6.400725 30 H 5.771058 5.374846 5.596516 5.215699 6.355830 21 22 23 24 25 21 H 0.000000 22 O 2.533063 0.000000 23 O 3.245359 2.231115 0.000000 24 H 5.090723 3.755436 3.282556 0.000000 25 N 5.188761 3.616032 2.777216 1.015858 0.000000 26 H 4.328761 2.888300 1.739433 1.662865 1.043398 27 C 6.300146 4.940786 3.588593 2.069491 1.473870 28 H 7.190205 5.712541 4.598130 2.436198 2.106240 29 H 6.592827 5.116072 3.550802 2.947729 2.090370 30 H 6.226684 5.298072 3.729908 2.431633 2.127356 26 27 28 29 30 26 H 0.000000 27 C 2.083504 0.000000 28 H 2.979207 1.089326 0.000000 29 H 2.395576 1.088982 1.772162 0.000000 30 H 2.455296 1.090297 1.781500 1.774771 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9629220 0.5957999 0.4739868 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 837.6733629322 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 837.6522684255 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.86D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001130 -0.000792 -0.001265 Rot= 1.000000 0.000049 -0.000063 -0.000229 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13803075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2129. Iteration 1 A*A^-1 deviation from orthogonality is 4.24D-15 for 2135 1511. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2129. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2127 2034. Error on total polarization charges = 0.00566 SCF Done: E(RwB97XD) = -649.904400382 A.U. after 16 cycles NFock= 16 Conv=0.29D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 -0.002122458 0.004476548 -0.003898851 2 8 -0.000153457 -0.006579296 0.002717553 3 1 0.005409288 0.003231347 0.001330894 4 1 -0.000744215 -0.002400782 0.001853153 5 6 -0.000171096 0.000011059 -0.000233740 6 1 -0.000828178 -0.000343391 -0.000092754 7 1 0.001022457 0.000320419 -0.000074046 8 1 -0.000753715 -0.000375323 -0.000026882 9 6 0.000256219 0.000365849 -0.000348075 10 7 -0.000513655 -0.000016081 -0.000358070 11 1 -0.000679207 0.000264550 -0.000286933 12 6 0.000045784 0.000151270 -0.000152205 13 1 -0.000001515 0.000029153 -0.000017531 14 1 -0.000242569 0.000437158 0.000390658 15 1 -0.000071201 0.000250231 -0.000013289 16 8 -0.000504352 -0.000040236 -0.000944860 17 1 -0.001293970 -0.000052533 -0.000239451 18 6 0.000112714 0.000077997 0.000224912 19 1 0.000186222 0.000039282 0.000145093 20 1 0.000003668 -0.000013713 0.000123984 21 1 0.000012789 0.000029452 0.000156732 22 8 0.000620091 0.000316114 -0.000146323 23 8 0.000231217 0.001396192 -0.001226610 24 1 -0.000575001 -0.000612129 0.000008764 25 7 0.001239419 0.000722503 0.000540973 26 1 0.000089107 -0.000890671 0.000558866 27 6 -0.000408151 -0.000034150 0.000172568 28 1 -0.000118710 -0.000000358 -0.000060507 29 1 -0.000147713 -0.000086352 0.000202872 30 1 0.000100188 -0.000674108 -0.000306896 ------------------------------------------------------------------- Cartesian Forces: Max 0.006579296 RMS 0.001326443 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: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 0.19990 # 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 6 0 -1.353311 -1.178778 -0.275173 2 8 0 -1.676781 0.246229 -1.156045 3 1 0 -0.557678 1.083870 -1.098200 4 1 0 -1.796124 -0.015335 -2.074614 5 6 0 -2.744514 -1.760523 -0.203635 6 1 0 -3.051498 -2.038886 -1.210751 7 1 0 -2.745773 -2.653266 0.426576 8 1 0 -3.445616 -1.030819 0.196124 9 6 0 2.524867 -0.754737 -0.027723 10 7 0 -0.806774 -0.774855 0.931187 11 1 0 0.176284 -0.500610 0.883339 12 6 0 -1.602168 0.014413 1.850719 13 1 0 -0.944433 0.397616 2.631772 14 1 0 -2.094291 0.862201 1.358109 15 1 0 -2.369898 -0.595587 2.334760 16 8 0 -0.544411 -1.904182 -1.049058 17 1 0 0.432989 -1.671049 -0.933026 18 6 0 4.009011 -0.967344 0.207711 19 1 0 4.486188 -0.039125 0.521559 20 1 0 4.131242 -1.700741 1.009809 21 1 0 4.485509 -1.363072 -0.689366 22 8 0 1.964668 -1.483848 -0.876099 23 8 0 1.942829 0.136097 0.658183 24 1 0 0.793465 1.958112 -1.809171 25 7 0 0.338673 1.745134 -0.926195 26 1 0 1.006803 1.185626 -0.347939 27 6 0 -0.059353 2.976272 -0.219274 28 1 0 -0.791156 3.519829 -0.815291 29 1 0 -0.513193 2.694892 0.729463 30 1 0 0.804443 3.612464 -0.027748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.706228 0.000000 3 H 2.535741 1.399064 0.000000 4 H 2.188075 0.962511 1.922338 0.000000 5 C 1.509632 2.464587 3.697711 2.728678 0.000000 6 H 2.121069 2.667319 3.997926 2.533176 1.089040 7 H 2.146047 3.471960 4.591175 3.757189 1.092776 8 H 2.149826 2.566708 3.806228 2.984674 1.088034 9 C 3.909131 4.464178 3.745460 4.838124 5.367394 10 N 1.384616 2.481142 2.763209 3.254309 2.452386 11 H 2.035122 2.854943 2.641169 3.588226 3.361540 12 C 2.450520 3.016609 3.306179 3.930234 2.945458 13 H 3.332045 3.860933 3.812246 4.800622 3.992165 14 H 2.717031 2.621965 2.905817 3.555637 3.120979 15 H 2.860998 3.657155 4.229649 4.484248 2.817953 16 O 1.333952 2.432689 2.988485 2.487226 2.361320 17 H 1.966207 2.859514 2.932283 3.002259 3.261371 18 C 5.388171 5.971669 5.173735 6.309907 6.812374 19 H 6.002778 6.393588 5.415286 6.797656 7.468077 20 H 5.657203 6.497287 5.846685 6.891148 6.982265 21 H 5.856393 6.386036 5.620356 6.572231 7.257213 22 O 3.385730 4.041248 3.606207 4.211476 4.764993 23 O 3.669413 4.050324 3.199326 4.633668 5.129433 24 H 4.099010 3.075586 1.759365 3.266638 5.378037 25 N 3.440335 2.522222 1.127076 2.995910 4.724168 26 H 3.341533 2.955863 1.738058 3.504299 4.772106 27 C 4.352229 3.308587 2.145233 3.925350 5.444957 28 H 4.762841 3.408358 2.463422 3.885002 5.663201 29 H 4.089060 3.302276 2.436744 4.105373 5.069535 30 H 5.260525 4.331404 3.065131 4.910553 6.441663 6 7 8 9 10 6 H 0.000000 7 H 1.775323 0.000000 8 H 1.775056 1.781916 0.000000 9 C 5.843325 5.620538 5.981053 0.000000 10 N 3.350293 2.746412 2.751240 3.466950 0.000000 11 H 4.143680 3.658002 3.724452 2.531888 1.021715 12 C 3.960959 3.233037 2.688586 4.599190 1.449529 13 H 5.014105 4.173200 3.772098 4.520716 2.070176 14 H 3.991440 3.694684 2.599964 5.086417 2.126010 15 H 3.888231 2.831341 2.433179 5.437405 2.108438 16 O 2.515905 2.754018 3.275703 3.432902 2.294686 17 H 3.514838 3.594133 4.090042 2.456656 2.411528 18 C 7.280868 6.965439 7.454906 1.517668 4.873629 19 H 7.988533 7.690515 8.000180 2.158841 5.359528 20 H 7.525754 6.967122 7.649813 2.133503 5.024683 21 H 7.585186 7.429762 7.987316 2.156841 5.566008 22 O 5.057864 5.025212 5.534083 1.251066 3.383762 23 O 5.759060 5.460510 5.532678 1.266025 2.909412 24 H 5.578337 6.228128 5.561000 3.678432 4.188012 25 N 5.088521 5.539831 4.825594 3.440356 3.333507 26 H 5.254687 5.423909 5.003266 2.484363 2.961201 27 C 5.923493 6.271019 5.262710 4.542610 3.994141 28 H 6.013722 6.593168 5.364468 5.467009 4.636243 29 H 5.711049 5.803357 4.771214 4.658656 3.487984 30 H 6.943021 7.215942 6.298667 4.693858 4.771179 11 12 13 14 15 11 H 0.000000 12 C 2.089010 0.000000 13 H 2.262705 1.090643 0.000000 14 H 2.690385 1.097085 1.777704 0.000000 15 H 2.932351 1.093529 1.762560 1.776219 0.000000 16 O 2.494708 3.634358 4.359679 3.981137 4.061409 17 H 2.176007 3.838213 4.345625 4.248976 4.437479 18 C 3.919709 5.928630 5.681180 6.474640 6.734465 19 H 4.349613 6.231983 5.842550 6.694395 7.113597 20 H 4.134973 6.043250 5.726809 6.741457 6.726193 21 H 4.667619 6.738643 6.604109 7.241393 7.531997 22 O 2.694568 4.733143 4.930308 5.193340 5.466908 23 O 1.891236 3.742185 3.507097 4.161185 4.684643 24 H 3.698085 4.786629 5.017710 4.424005 5.805205 25 N 2.888624 3.804406 4.015133 3.452091 4.842433 26 H 2.247042 3.607293 3.647871 3.554151 4.666016 27 C 3.655132 3.929091 3.944781 3.331427 4.961843 28 H 4.470482 4.478090 4.653381 3.672168 5.417739 29 H 3.272658 3.102910 3.013673 2.500765 4.105068 30 H 4.259347 4.718727 4.524032 4.229327 5.776294 16 17 18 19 20 16 O 0.000000 17 H 1.011496 0.000000 18 C 4.815681 3.818955 0.000000 19 H 5.590367 4.605152 1.089858 0.000000 20 H 5.112929 4.177626 1.093696 1.767864 0.000000 21 H 5.071713 4.071504 1.090137 1.794206 1.768254 22 O 2.549916 1.544127 2.370814 3.224707 2.880578 23 O 3.641946 2.842066 2.385292 2.553046 2.878674 24 H 4.157523 3.750785 4.792270 4.801819 5.698650 25 N 3.756653 3.417492 4.702624 4.741461 5.477750 26 H 3.527711 2.971899 3.735944 3.789744 4.465054 27 C 4.974199 4.727519 5.682078 5.504852 6.398920 28 H 5.434650 5.334568 6.650028 6.504128 7.403739 29 H 4.931084 4.766610 5.842476 5.701919 6.400856 30 H 5.770257 5.373362 5.594582 5.214507 6.354075 21 22 23 24 25 21 H 0.000000 22 O 2.530631 0.000000 23 O 3.244783 2.231304 0.000000 24 H 5.090719 3.753589 3.275456 0.000000 25 N 5.187801 3.615618 2.769940 1.015796 0.000000 26 H 4.325948 2.884882 1.729143 1.666568 1.045862 27 C 6.301322 4.941736 3.584028 2.071647 1.474402 28 H 7.190395 5.712709 4.592977 2.436756 2.106740 29 H 6.592963 5.116589 3.547471 2.948705 2.090195 30 H 6.224463 5.295112 3.721767 2.431146 2.123928 26 27 28 29 30 26 H 0.000000 27 C 2.087980 0.000000 28 H 2.983217 1.089140 0.000000 29 H 2.397721 1.088691 1.773147 0.000000 30 H 2.456220 1.089755 1.781781 1.775238 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9653448 0.5956169 0.4739816 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 838.2400018267 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 838.2189167435 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.85D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000821 -0.000550 -0.001357 Rot= 1.000000 0.000007 -0.000049 -0.000204 Ang= 0.02 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13815948. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2132. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1785 236. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2132. Iteration 1 A^-1*A deviation from orthogonality is 3.84D-15 for 2145 1621. Error on total polarization charges = 0.00568 SCF Done: E(RwB97XD) = -649.905819022 A.U. after 15 cycles NFock= 15 Conv=0.94D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 -0.002757887 0.005282345 -0.004781767 2 8 0.000350258 -0.007956578 0.003454276 3 1 0.006338382 0.003635066 0.001671969 4 1 -0.000937722 -0.003599362 0.002819898 5 6 -0.000343324 -0.000002784 -0.000376189 6 1 -0.001257255 -0.000563674 -0.000123808 7 1 0.001503855 0.000448302 -0.000108197 8 1 -0.001114813 -0.000591349 -0.000024877 9 6 0.000362745 0.000554192 -0.000501214 10 7 -0.000813812 0.000037016 -0.000617161 11 1 -0.001031359 0.000424351 -0.000528006 12 6 0.000024088 0.000223597 -0.000236068 13 1 0.000014357 0.000021864 -0.000065766 14 1 -0.000356695 0.000676490 0.000596574 15 1 -0.000114645 0.000370379 -0.000022436 16 8 -0.000829222 0.000036048 -0.001475901 17 1 -0.001832566 -0.000039992 -0.000388922 18 6 0.000162136 0.000121170 0.000316048 19 1 0.000280769 0.000058765 0.000219016 20 1 -0.000005856 -0.000013693 0.000182394 21 1 0.000029884 0.000046071 0.000235265 22 8 0.000813110 0.000436519 -0.000220996 23 8 0.000371217 0.001920887 -0.001722306 24 1 -0.000368456 -0.000571186 -0.000067587 25 7 0.001420174 0.000712313 0.000662830 26 1 0.000519047 -0.001048587 0.000876971 27 6 -0.000323265 0.000118895 0.000285989 28 1 -0.000096983 -0.000028406 -0.000073463 29 1 -0.000148487 -0.000119595 0.000248411 30 1 0.000142324 -0.000589062 -0.000234981 ------------------------------------------------------------------- Cartesian Forces: Max 0.007956578 RMS 0.001643668 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: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 0.29981 # 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 6 0 -1.361793 -1.160388 -0.291164 2 8 0 -1.674868 0.219944 -1.143432 3 1 0 -0.535980 1.095926 -1.092320 4 1 0 -1.799364 -0.028342 -2.065516 5 6 0 -2.746366 -1.760529 -0.205165 6 1 0 -3.056010 -2.040981 -1.211108 7 1 0 -2.740503 -2.651882 0.426281 8 1 0 -3.449504 -1.033047 0.196043 9 6 0 2.526134 -0.752765 -0.029522 10 7 0 -0.809536 -0.774874 0.929119 11 1 0 0.172414 -0.499156 0.881219 12 6 0 -1.602245 0.015203 1.849777 13 1 0 -0.944331 0.397626 2.631450 14 1 0 -2.095540 0.864611 1.360260 15 1 0 -2.370332 -0.594264 2.334689 16 8 0 -0.547406 -1.904044 -1.054196 17 1 0 0.426429 -1.671165 -0.934513 18 6 0 4.009596 -0.966910 0.208791 19 1 0 4.487207 -0.038914 0.522353 20 1 0 4.131189 -1.700771 1.010457 21 1 0 4.485651 -1.362903 -0.688515 22 8 0 1.967349 -1.482342 -0.876876 23 8 0 1.944195 0.142770 0.652213 24 1 0 0.792891 1.956566 -1.809579 25 7 0 0.341713 1.746205 -0.924235 26 1 0 1.009115 1.182332 -0.344809 27 6 0 -0.060099 2.976970 -0.218157 28 1 0 -0.791345 3.519653 -0.815521 29 1 0 -0.513583 2.694493 0.730228 30 1 0 0.804923 3.610976 -0.028251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.652178 0.000000 3 H 2.532740 1.437715 0.000000 4 H 2.149726 0.963008 1.951212 0.000000 5 C 1.511491 2.439411 3.719164 2.712598 0.000000 6 H 2.119461 2.650267 4.025524 2.521881 1.089245 7 H 2.154094 3.441941 4.605664 3.738684 1.092369 8 H 2.147585 2.552158 3.831583 2.974397 1.088394 9 C 3.917983 4.453693 3.731454 4.835286 5.370819 10 N 1.393807 2.456406 2.767841 3.241127 2.451413 11 H 2.040956 2.833508 2.634572 3.576705 3.360144 12 C 2.454273 3.001082 3.310713 3.920493 2.947036 13 H 3.338165 3.849024 3.810621 4.793121 3.993913 14 H 2.714075 2.619357 2.915627 3.552608 3.124979 15 H 2.869277 3.639222 4.238630 4.473039 2.820006 16 O 1.341070 2.406337 3.000234 2.471522 2.361541 17 H 1.967875 2.834676 2.933927 2.988677 3.256772 18 C 5.398074 5.962404 5.158531 6.308518 6.814999 19 H 6.010850 6.388507 5.396985 6.798394 7.471132 20 H 5.670898 6.483725 5.833152 6.886951 6.984416 21 H 5.864427 6.376861 5.605861 6.571042 7.259049 22 O 3.395571 4.029215 3.600075 4.208932 4.769454 23 O 3.676648 4.040782 3.178549 4.629208 5.134103 24 H 4.082114 3.090218 1.738120 3.274928 5.377479 25 N 3.427972 2.538527 1.105197 3.005952 4.727629 26 H 3.333530 2.961040 1.718592 3.509148 4.773214 27 C 4.337910 3.326380 2.128133 3.933151 5.446108 28 H 4.743748 3.431650 2.452811 3.894466 5.663476 29 H 4.077108 3.313998 2.424376 4.108923 5.070256 30 H 5.246875 4.346503 3.042325 4.917052 6.441740 6 7 8 9 10 6 H 0.000000 7 H 1.775891 0.000000 8 H 1.775061 1.782223 0.000000 9 C 5.849443 5.617105 5.986459 0.000000 10 N 3.351156 2.739459 2.751996 3.470761 0.000000 11 H 4.144609 3.650518 3.724620 2.536488 1.021049 12 C 3.963628 3.230374 2.691845 4.600549 1.449213 13 H 5.017095 4.169952 3.775437 4.521980 2.071438 14 H 3.997112 3.695135 2.605710 5.089919 2.127816 15 H 3.890479 2.830696 2.435355 5.439670 2.108159 16 O 2.517234 2.749682 3.277790 3.438321 2.297232 17 H 3.512927 3.583717 4.087567 2.463986 2.409164 18 C 7.286462 6.960623 7.459404 1.517666 4.876452 19 H 7.994579 7.686132 8.005383 2.158693 5.363076 20 H 7.530401 6.961755 7.653498 2.134590 5.027392 21 H 7.590095 7.424388 7.991116 2.155515 5.567901 22 O 5.065365 5.022938 5.540335 1.250013 3.387214 23 O 5.765656 5.459627 5.539190 1.267044 2.915782 24 H 5.581451 6.222680 5.564011 3.676032 4.186766 25 N 5.096037 5.537790 4.832451 3.437595 3.334087 26 H 5.259797 5.418064 5.007965 2.478982 2.959906 27 C 5.928007 6.267682 5.266864 4.542589 3.994275 28 H 6.017130 6.590079 5.368068 5.465987 4.635414 29 H 5.714668 5.799593 4.774886 4.658400 3.487643 30 H 6.946263 7.211105 6.302174 4.690928 4.770610 11 12 13 14 15 11 H 0.000000 12 C 2.086164 0.000000 13 H 2.261557 1.090922 0.000000 14 H 2.689415 1.097480 1.777437 0.000000 15 H 2.930389 1.093869 1.762212 1.775765 0.000000 16 O 2.497536 3.637204 4.363395 3.986448 4.064865 17 H 2.176008 3.835573 4.344533 4.249290 4.435005 18 C 3.923636 5.928755 5.680900 6.477116 6.735116 19 H 4.354084 6.232688 5.842984 6.697089 7.114691 20 H 4.139140 6.043285 5.726412 6.743567 6.726643 21 H 4.670561 6.738292 6.603509 7.243713 7.532269 22 O 2.698026 4.734900 4.931582 5.198079 5.469763 23 O 1.898348 3.745353 3.510828 4.164354 4.689253 24 H 3.695397 4.785024 5.017068 4.425300 5.804109 25 N 2.886169 3.804009 4.014408 3.454899 4.842889 26 H 2.242904 3.605219 3.645522 3.556275 4.664405 27 C 3.653238 3.927675 3.944001 3.331137 4.960637 28 H 4.467503 4.476890 4.653178 3.672083 5.416765 29 H 3.269982 3.101156 3.012605 2.499599 4.103381 30 H 4.256805 4.717099 4.523219 4.228849 5.774927 16 17 18 19 20 16 O 0.000000 17 H 1.008421 0.000000 18 C 4.820749 3.826513 0.000000 19 H 5.595672 4.612659 1.089776 0.000000 20 H 5.117946 4.184379 1.093620 1.768265 0.000000 21 H 5.075255 4.078336 1.090228 1.794200 1.768136 22 O 2.556026 1.553515 2.369623 3.223510 2.879573 23 O 3.648200 2.848100 2.386188 2.552799 2.882694 24 H 4.155877 3.749729 4.792465 4.802897 5.698504 25 N 3.759220 3.418435 4.700862 4.739661 5.475838 26 H 3.528697 2.971484 3.732104 3.786890 4.460535 27 C 4.976015 4.728111 5.683212 5.506533 6.399817 28 H 5.434424 5.333078 6.650375 6.505107 7.403942 29 H 4.932733 4.765916 5.842681 5.702861 6.400842 30 H 5.770338 5.372670 5.593135 5.213835 6.352765 21 22 23 24 25 21 H 0.000000 22 O 2.528159 0.000000 23 O 3.244010 2.231511 0.000000 24 H 5.090397 3.751717 3.267381 0.000000 25 N 5.185975 3.615031 2.761185 1.015701 0.000000 26 H 4.322344 2.881284 1.717300 1.670851 1.048386 27 C 6.302348 4.942664 3.578747 2.073991 1.474715 28 H 7.190422 5.712628 4.587021 2.437457 2.107311 29 H 6.592999 5.117007 3.543734 2.949921 2.089984 30 H 6.222796 5.292758 3.713412 2.431121 2.120076 26 27 28 29 30 26 H 0.000000 27 C 2.092842 0.000000 28 H 2.987691 1.089067 0.000000 29 H 2.400197 1.088520 1.774086 0.000000 30 H 2.457685 1.089170 1.782190 1.775863 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9676098 0.5953979 0.4738813 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 838.8154905802 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 838.7944154150 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.83D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000602 -0.000254 -0.001575 Rot= 1.000000 -0.000034 -0.000037 -0.000180 Ang= -0.02 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13751643. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2129. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1702 480. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2129. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2121 1989. Error on total polarization charges = 0.00570 SCF Done: E(RwB97XD) = -649.907431155 A.U. after 15 cycles NFock= 15 Conv=0.88D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 -0.002987267 0.005111062 -0.004740092 2 8 0.000879618 -0.007923482 0.003677170 3 1 0.006031531 0.003225552 0.001669938 4 1 -0.001066698 -0.004581288 0.003437201 5 6 -0.000553990 -0.000067723 -0.000492971 6 1 -0.001631602 -0.000790654 -0.000130197 7 1 0.001853643 0.000500852 -0.000133898 8 1 -0.001401301 -0.000809268 -0.000011440 9 6 0.000446448 0.000736895 -0.000633396 10 7 -0.001073377 0.000027820 -0.000809747 11 1 -0.001320460 0.000572142 -0.000813896 12 6 -0.000049768 0.000284628 -0.000303601 13 1 0.000042004 -0.000011922 -0.000146085 14 1 -0.000438043 0.000873420 0.000757807 15 1 -0.000167371 0.000476566 -0.000032447 16 8 -0.001184733 0.000093311 -0.001907774 17 1 -0.002186119 -0.000007516 -0.000563084 18 6 0.000200416 0.000166757 0.000380999 19 1 0.000372603 0.000074233 0.000292094 20 1 -0.000031652 -0.000003725 0.000233500 21 1 0.000062955 0.000061813 0.000311395 22 8 0.000873439 0.000526272 -0.000282573 23 8 0.000514158 0.002297426 -0.002100515 24 1 -0.000044451 -0.000439338 -0.000063866 25 7 0.001966434 0.000953690 0.000825971 26 1 0.001001394 -0.001016415 0.001110160 27 6 -0.000151596 0.000230538 0.000365356 28 1 -0.000027401 -0.000071675 -0.000069386 29 1 -0.000103701 -0.000124041 0.000260928 30 1 0.000174889 -0.000365932 -0.000087550 ------------------------------------------------------------------- Cartesian Forces: Max 0.007923482 RMS 0.001723030 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: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 0.39976 # 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 6 0 -1.370775 -1.143672 -0.306371 2 8 0 -1.671358 0.195181 -1.130910 3 1 0 -0.516638 1.105762 -1.086920 4 1 0 -1.802868 -0.044127 -2.054541 5 6 0 -2.748795 -1.760810 -0.206943 6 1 0 -3.061644 -2.043820 -1.211469 7 1 0 -2.734325 -2.650462 0.425921 8 1 0 -3.454263 -1.035968 0.196043 9 6 0 2.527634 -0.750234 -0.031752 10 7 0 -0.813007 -0.774978 0.926588 11 1 0 0.167713 -0.497235 0.878144 12 6 0 -1.602593 0.016162 1.848686 13 1 0 -0.944132 0.397491 2.630832 14 1 0 -2.097000 0.867599 1.362834 15 1 0 -2.370976 -0.592619 2.334598 16 8 0 -0.551517 -1.903679 -1.060415 17 1 0 0.418893 -1.671182 -0.936636 18 6 0 4.010296 -0.966329 0.210037 19 1 0 4.488522 -0.038658 0.523386 20 1 0 4.131018 -1.700746 1.011259 21 1 0 4.485935 -1.362686 -0.687418 22 8 0 1.970068 -1.480568 -0.877823 23 8 0 1.946013 0.150526 0.645179 24 1 0 0.793526 1.955568 -1.809866 25 7 0 0.346905 1.748240 -0.921683 26 1 0 1.013051 1.179431 -0.341048 27 6 0 -0.060164 2.977982 -0.216837 28 1 0 -0.791243 3.519316 -0.815717 29 1 0 -0.513772 2.694115 0.731013 30 1 0 0.805495 3.610400 -0.028170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.600857 0.000000 3 H 2.529577 1.471215 0.000000 4 H 2.109930 0.963150 1.978111 0.000000 5 C 1.513170 2.416709 3.738197 2.693584 0.000000 6 H 2.118609 2.636760 4.051226 2.508796 1.089515 7 H 2.160078 3.413401 4.616930 3.716623 1.091883 8 H 2.145913 2.540724 3.855209 2.962428 1.088796 9 C 3.927823 4.442239 3.718291 4.831512 5.375189 10 N 1.402579 2.431311 2.771143 3.225074 2.450312 11 H 2.046436 2.810324 2.626673 3.562182 3.358579 12 C 2.458298 2.985761 3.314258 3.908827 2.949070 13 H 3.344304 3.836729 3.808684 4.783845 3.996002 14 H 2.712722 2.617647 2.924988 3.549114 3.130107 15 H 2.877287 3.622132 4.246157 4.459611 2.822560 16 O 1.348100 2.379963 3.009760 2.451959 2.361537 17 H 1.969368 2.808950 2.934148 2.972077 3.251881 18 C 5.408701 5.952179 5.144782 6.306477 6.818385 19 H 6.020042 6.382436 5.380930 6.799068 7.475155 20 H 5.684734 6.469235 5.820614 6.881462 6.987092 21 H 5.873177 6.366780 5.592725 6.569374 7.261589 22 O 3.406066 4.016488 3.593958 4.205125 4.774546 23 O 3.685305 4.030119 3.158685 4.623904 5.140091 24 H 4.068168 3.104127 1.720858 3.286322 5.378556 25 N 3.419385 2.555222 1.088939 3.019515 4.733671 26 H 3.328759 2.966257 1.703438 3.516042 4.776451 27 C 4.325939 3.342972 2.114384 3.943008 5.448392 28 H 4.726389 3.453089 2.444218 3.905918 5.664128 29 H 4.066845 3.324370 2.414074 4.113277 5.071631 30 H 5.235910 4.360569 3.023607 4.925983 6.443200 6 7 8 9 10 6 H 0.000000 7 H 1.776570 0.000000 8 H 1.775107 1.782623 0.000000 9 C 5.857057 5.613247 5.993047 0.000000 10 N 3.352255 2.731221 2.752825 3.475472 0.000000 11 H 4.145739 3.641801 3.724809 2.541878 1.020441 12 C 3.966976 3.227377 2.695716 4.602411 1.449004 13 H 5.020670 4.166106 3.779386 4.523249 2.072757 14 H 4.004240 3.696045 2.612878 5.094064 2.130026 15 H 3.893276 2.830156 2.437927 5.442502 2.107845 16 O 2.518569 2.744364 3.279869 3.445250 2.300114 17 H 3.511200 3.571881 4.085069 2.472599 2.406733 18 C 7.293421 6.955057 7.464896 1.517711 4.879991 19 H 8.002211 7.681180 8.011841 2.158611 5.367583 20 H 7.536087 6.955395 7.657871 2.135928 5.030666 21 H 7.596349 7.418225 7.995873 2.154052 5.570387 22 O 5.074120 5.019932 5.547452 1.249040 3.391057 23 O 5.773986 5.458862 5.547294 1.268025 2.923686 24 H 5.587085 6.217717 5.569261 3.672898 4.186289 25 N 5.107044 5.537021 4.842521 3.433646 3.335886 26 H 5.267837 5.412869 5.015311 2.472495 2.959916 27 C 5.934363 6.264476 5.272776 4.542086 3.994860 28 H 6.021612 6.586607 5.372704 5.464303 4.634336 29 H 5.719520 5.795553 4.779769 4.657843 3.487463 30 H 6.951630 7.206589 6.307499 4.688379 4.771022 11 12 13 14 15 11 H 0.000000 12 C 2.083150 0.000000 13 H 2.260232 1.091208 0.000000 14 H 2.688237 1.097923 1.777055 0.000000 15 H 2.928361 1.094138 1.761805 1.775282 0.000000 16 O 2.500677 3.640524 4.367474 3.992573 4.068835 17 H 2.175930 3.832957 4.343279 4.250022 4.432565 18 C 3.928340 5.929163 5.680370 6.480069 6.736026 19 H 4.359533 6.233868 5.843396 6.700378 7.116183 20 H 4.144146 6.043456 5.725624 6.745978 6.727191 21 H 4.674081 6.738192 6.602624 7.246567 7.532783 22 O 2.701638 4.736873 4.932578 5.203410 5.472912 23 O 1.906887 3.749545 3.515217 4.168354 4.694975 24 H 3.692328 4.784108 5.016658 4.427736 5.803784 25 N 2.883339 3.804679 4.013934 3.459367 4.844571 26 H 2.238802 3.604126 3.643359 3.559897 4.663783 27 C 3.650759 3.926557 3.943292 3.331333 4.959725 28 H 4.463345 4.475424 4.652727 3.671878 5.415538 29 H 3.266616 3.099379 3.011478 2.498392 4.101623 30 H 4.254508 4.715933 4.522640 4.228750 5.773908 16 17 18 19 20 16 O 0.000000 17 H 1.005520 0.000000 18 C 4.827298 3.835343 0.000000 19 H 5.602563 4.621545 1.089706 0.000000 20 H 5.124368 4.192260 1.093571 1.768718 0.000000 21 H 5.080131 4.086333 1.090302 1.794186 1.767980 22 O 2.563349 1.563950 2.368630 3.222592 2.878682 23 O 3.656018 2.855321 2.387043 2.552445 2.887122 24 H 4.155071 3.749160 4.792191 4.803540 5.697915 25 N 3.763366 3.420213 4.697883 4.736477 5.472776 26 H 3.531420 2.972162 3.727124 3.782841 4.454871 27 C 4.978320 4.728883 5.684052 5.508048 6.400369 28 H 5.433804 5.331071 6.650410 6.506020 7.403753 29 H 4.934607 4.765158 5.842726 5.703867 6.400580 30 H 5.771662 5.373070 5.592310 5.213878 6.351991 21 22 23 24 25 21 H 0.000000 22 O 2.525814 0.000000 23 O 3.242966 2.231722 0.000000 24 H 5.089654 3.749665 3.257859 0.000000 25 N 5.183079 3.614109 2.750434 1.015541 0.000000 26 H 4.317784 2.877430 1.703439 1.675711 1.050919 27 C 6.303162 4.943421 3.572439 2.076501 1.474713 28 H 7.190203 5.712052 4.579905 2.438265 2.107919 29 H 6.592924 5.117205 3.539456 2.951364 2.089701 30 H 6.221883 5.291133 3.704714 2.431677 2.115729 26 27 28 29 30 26 H 0.000000 27 C 2.098095 0.000000 28 H 2.992633 1.089118 0.000000 29 H 2.403075 1.088468 1.774915 0.000000 30 H 2.459793 1.088537 1.782723 1.776627 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9696177 0.5951183 0.4736532 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 839.3634716514 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 839.3424073250 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.81D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000314 0.000181 -0.001807 Rot= 1.000000 -0.000085 -0.000027 -0.000148 Ang= -0.02 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13674675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2117. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2099 2044. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2117. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 2132 1609. Error on total polarization charges = 0.00571 SCF Done: E(RwB97XD) = -649.909004903 A.U. after 15 cycles NFock= 15 Conv=0.80D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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= 2.2705, EpsInf= 2.2374) 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845792829. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 1.20D-01 6.95D-02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 3.05D-02 6.78D-02. 87 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 6.10D-04 4.18D-03. 87 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 5.90D-06 3.31D-04. 87 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 4.08D-08 2.99D-05. 87 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 2.29D-10 1.96D-06. 80 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 1.05D-12 1.43D-07. 14 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 4.85D-15 7.43D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 616 with 93 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. D2PCM: C-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 6 -0.002692401 0.003585379 -0.003531931 2 8 0.001140172 -0.006203488 0.002957220 3 1 0.005353541 0.002598602 0.001532874 4 1 -0.001169588 -0.005129038 0.003629877 5 6 -0.000749538 -0.000166106 -0.000553612 6 1 -0.001904453 -0.000998411 -0.000106637 7 1 0.002021539 0.000475809 -0.000158840 8 1 -0.001601406 -0.001010227 0.000021918 9 6 0.000491372 0.000886248 -0.000742390 10 7 -0.001236414 -0.000067252 -0.000865424 11 1 -0.001505242 0.000689681 -0.001099874 12 6 -0.000147354 0.000320979 -0.000337459 13 1 0.000074682 -0.000069551 -0.000247185 14 1 -0.000466567 0.001008514 0.000829710 15 1 -0.000238273 0.000559089 -0.000037676 16 8 -0.001481563 0.000097702 -0.002137308 17 1 -0.002343151 0.000022325 -0.000756189 18 6 0.000219101 0.000211881 0.000409097 19 1 0.000453529 0.000081687 0.000359388 20 1 -0.000082381 0.000020493 0.000270510 21 1 0.000117940 0.000073961 0.000379189 22 8 0.000800807 0.000594273 -0.000315084 23 8 0.000647671 0.002505768 -0.002330548 24 1 0.000410912 -0.000198531 0.000006282 25 7 0.001962150 0.000812536 0.000818350 26 1 0.001539510 -0.000798799 0.001259905 27 6 0.000104647 0.000327717 0.000409600 28 1 0.000095457 -0.000132154 -0.000048169 29 1 -0.000012992 -0.000105283 0.000244194 30 1 0.000198295 0.000006196 0.000140213 ------------------------------------------------------------------- Cartesian Forces: Max 0.006203488 RMS 0.001566751 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: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 0.49970 # 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 6 0 -1.379754 -1.131869 -0.318229 2 8 0 -1.667161 0.175281 -1.120430 3 1 0 -0.497956 1.114177 -1.081703 4 1 0 -1.807588 -0.063802 -2.042227 5 6 0 -2.752226 -1.761777 -0.208911 6 1 0 -3.069031 -2.047915 -1.211701 7 1 0 -2.726972 -2.649250 0.425475 8 1 0 -3.460414 -1.040175 0.196235 9 6 0 2.529519 -0.746695 -0.034797 10 7 0 -0.817347 -0.775709 0.923953 11 1 0 0.161745 -0.494586 0.873450 12 6 0 -1.603454 0.017367 1.847402 13 1 0 -0.943767 0.397045 2.629675 14 1 0 -2.098657 0.871436 1.365871 15 1 0 -2.372076 -0.590385 2.334480 16 8 0 -0.557334 -1.903517 -1.067855 17 1 0 0.409855 -1.671164 -0.939983 18 6 0 4.011154 -0.965463 0.211547 19 1 0 4.490371 -0.038348 0.524874 20 1 0 4.130530 -1.700582 1.012325 21 1 0 4.486542 -1.362386 -0.685852 22 8 0 1.972698 -1.478230 -0.879023 23 8 0 1.948634 0.160286 0.636209 24 1 0 0.796020 1.955330 -1.809588 25 7 0 0.354138 1.750729 -0.918470 26 1 0 1.019629 1.177220 -0.336350 27 6 0 -0.059223 2.979303 -0.215231 28 1 0 -0.790563 3.518663 -0.815840 29 1 0 -0.513560 2.693807 0.731847 30 1 0 0.806251 3.611208 -0.027152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.560375 0.000000 3 H 2.530846 1.500022 0.000000 4 H 2.072674 0.962595 2.006334 0.000000 5 C 1.514072 2.400089 3.756941 2.671424 0.000000 6 H 2.119219 2.629860 4.077517 2.493534 1.089876 7 H 2.161142 3.389837 4.626390 3.690442 1.091189 8 H 2.145280 2.535093 3.879500 2.948873 1.089212 9 C 3.938414 4.431790 3.704653 4.827692 5.381221 10 N 1.409314 2.409579 2.774227 3.207119 2.449381 11 H 2.049987 2.787325 2.616476 3.544717 3.356859 12 C 2.461857 2.972713 3.317344 3.895827 2.951855 13 H 3.349298 3.825672 3.806226 4.773388 3.998575 14 H 2.714083 2.617731 2.934585 3.546057 3.137021 15 H 2.883535 3.608262 4.253019 4.444266 2.825864 16 O 1.354162 2.357091 3.018309 2.428392 2.361234 17 H 1.969802 2.784945 2.932972 2.952221 3.246758 18 C 5.419433 5.942956 5.131225 6.304780 6.823065 19 H 6.030338 6.377136 5.365893 6.801099 7.480900 20 H 5.697108 6.456061 5.807814 6.875361 6.990529 21 H 5.882323 6.357778 5.579900 6.568269 7.265449 22 O 3.416634 4.005115 3.586890 4.200501 4.780623 23 O 3.695779 4.019948 3.137982 4.618814 5.148460 24 H 4.060658 3.116212 1.706379 3.302997 5.382295 25 N 3.417022 2.570695 1.076061 3.037830 4.742433 26 H 3.330055 2.972795 1.691919 3.527508 4.783392 27 C 4.319276 3.356694 2.102845 3.956663 5.452535 28 H 4.714044 3.469785 2.436772 3.920768 5.665645 29 H 4.060634 3.332372 2.405087 4.120000 5.074335 30 H 5.230691 4.372485 3.008023 4.939471 6.447074 6 7 8 9 10 6 H 0.000000 7 H 1.777345 0.000000 8 H 1.775107 1.783147 0.000000 9 C 5.867029 5.609123 6.001567 0.000000 10 N 3.354043 2.721268 2.754146 3.481602 0.000000 11 H 4.147119 3.631521 3.725094 2.548494 1.019903 12 C 3.971324 3.224130 2.700564 4.605206 1.449031 13 H 5.025012 4.161518 3.784276 4.524518 2.073843 14 H 4.013491 3.697886 2.622345 5.099042 2.133105 15 H 3.896863 2.830048 2.441082 5.446424 2.107395 16 O 2.519953 2.737423 3.281944 3.454578 2.303661 17 H 3.509761 3.558203 4.082661 2.483340 2.404604 18 C 7.302490 6.948615 7.471958 1.517824 4.884461 19 H 8.012403 7.675723 8.020390 2.158687 5.373531 20 H 7.543249 6.947639 7.663196 2.137663 5.034350 21 H 7.604811 7.411197 8.002251 2.152415 5.573769 22 O 5.084706 5.015964 5.555788 1.248164 3.395380 23 O 5.785143 5.458863 5.558101 1.268972 2.934201 24 H 5.596611 6.213625 5.577958 3.668220 4.187335 25 N 5.121890 5.537079 4.856184 3.427868 3.339130 26 H 5.280613 5.409184 5.027055 2.464173 2.962563 27 C 5.943468 6.261629 5.281440 4.540617 3.996575 28 H 6.027845 6.582834 5.379165 5.461341 4.633490 29 H 5.726407 5.791486 4.786800 4.656728 3.488084 30 H 6.960362 7.202907 6.315830 4.686259 4.773439 11 12 13 14 15 11 H 0.000000 12 C 2.080049 0.000000 13 H 2.258647 1.091464 0.000000 14 H 2.686617 1.098422 1.776518 0.000000 15 H 2.926437 1.094252 1.761314 1.774791 0.000000 16 O 2.504162 3.644569 4.371915 3.999883 4.073511 17 H 2.175875 3.830674 4.341916 4.251401 4.430500 18 C 3.934183 5.930076 5.679350 6.483553 6.737445 19 H 4.366539 6.235935 5.843767 6.704496 7.118469 20 H 4.150297 6.043780 5.724015 6.748558 6.727891 21 H 4.678501 6.738631 6.601255 7.250129 7.533859 22 O 2.705230 4.739100 4.932888 5.209262 5.476489 23 O 1.917841 3.755628 3.520787 4.173572 4.702783 24 H 3.688236 4.784010 5.016190 4.431424 5.804378 25 N 2.879137 3.806147 4.013272 3.465194 4.847138 26 H 2.234842 3.604802 3.641552 3.565778 4.664915 27 C 3.647185 3.925833 3.942583 3.332008 4.959132 28 H 4.457214 4.473558 4.651832 3.671346 5.413869 29 H 3.262198 3.097686 3.010306 2.497109 4.099809 30 H 4.252531 4.715541 4.522404 4.229108 5.773427 16 17 18 19 20 16 O 0.000000 17 H 1.002893 0.000000 18 C 4.836104 3.846218 0.000000 19 H 5.612038 4.632764 1.089663 0.000000 20 H 5.132680 4.201880 1.093570 1.769213 0.000000 21 H 5.087183 4.096255 1.090351 1.794143 1.767746 22 O 2.572467 1.575886 2.368033 3.222246 2.877999 23 O 3.666469 2.864687 2.387811 2.551917 2.892224 24 H 4.156011 3.749239 4.790940 4.803404 5.696301 25 N 3.769165 3.422414 4.693443 4.732067 5.468149 26 H 3.537351 2.974809 3.720283 3.776951 4.447288 27 C 4.981668 4.729920 5.684303 5.509336 6.400175 28 H 5.433042 5.328294 6.649767 6.506774 7.402693 29 H 4.937229 4.764523 5.842432 5.704983 6.399757 30 H 5.775345 5.375299 5.592343 5.215049 6.351886 21 22 23 24 25 21 H 0.000000 22 O 2.523916 0.000000 23 O 3.241505 2.231870 0.000000 24 H 5.088219 3.746979 3.245401 0.000000 25 N 5.179031 3.612128 2.736595 1.015487 0.000000 26 H 4.311755 2.873021 1.686142 1.681037 1.053876 27 C 6.303629 4.943574 3.564168 2.078927 1.474723 28 H 7.189533 5.710389 4.570595 2.439015 2.108665 29 H 6.592692 5.116862 3.534158 2.952837 2.089460 30 H 6.222143 5.290431 3.695125 2.432924 2.111927 26 27 28 29 30 26 H 0.000000 27 C 2.103829 0.000000 28 H 2.998176 1.089265 0.000000 29 H 2.406606 1.088525 1.775515 0.000000 30 H 2.462809 1.087990 1.783370 1.777528 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9710587 0.5946502 0.4731839 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 839.7294442440 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 839.7083918602 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.79D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000188 0.000758 -0.002162 Rot= 1.000000 -0.000132 -0.000039 -0.000119 Ang= -0.02 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13725963. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2131. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2110 2055. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2131. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 2137 1613. Error on total polarization charges = 0.00572 SCF Done: E(RwB97XD) = -649.910357660 A.U. after 15 cycles NFock= 15 Conv=0.66D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 -0.001984668 0.001764482 -0.002019918 2 8 0.000904043 -0.003642537 0.001798734 3 1 0.003992027 0.001543111 0.001103682 4 1 -0.001277946 -0.004945621 0.002996150 5 6 -0.000921400 -0.000337847 -0.000456402 6 1 -0.001936315 -0.001129916 -0.000014540 7 1 0.001808117 0.000211834 -0.000110139 8 1 -0.001614662 -0.001168103 0.000088025 9 6 0.000480704 0.000976704 -0.000822006 10 7 -0.001129006 -0.000299678 -0.000616752 11 1 -0.001535598 0.000710437 -0.001309483 12 6 -0.000268627 0.000305939 -0.000308239 13 1 0.000106154 -0.000153571 -0.000344519 14 1 -0.000386337 0.000978647 0.000735911 15 1 -0.000334462 0.000602054 -0.000027546 16 8 -0.001594794 -0.000025355 -0.001800394 17 1 -0.002278152 -0.000002151 -0.000963225 18 6 0.000212861 0.000246173 0.000379633 19 1 0.000505318 0.000076143 0.000412203 20 1 -0.000177087 0.000066117 0.000282355 21 1 0.000200476 0.000079401 0.000431857 22 8 0.000583959 0.000633879 -0.000308566 23 8 0.000724712 0.002563392 -0.002373426 24 1 0.000843094 0.000050255 0.000188478 25 7 0.002217780 0.000868795 0.000860784 26 1 0.001926851 -0.000427602 0.001234113 27 6 0.000359940 0.000324259 0.000402193 28 1 0.000256213 -0.000201219 -0.000015739 29 1 0.000119417 -0.000052057 0.000203532 30 1 0.000197387 0.000384036 0.000373242 ------------------------------------------------------------------- Cartesian Forces: Max 0.004945621 RMS 0.001279111 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: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09987 NET REACTION COORDINATE UP TO THIS POINT = 0.59957 # 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 6 0 -1.388227 -1.124775 -0.326372 2 8 0 -1.663533 0.161282 -1.112971 3 1 0 -0.480558 1.120305 -1.077321 4 1 0 -1.813760 -0.085627 -2.030552 5 6 0 -2.756659 -1.763752 -0.210591 6 1 0 -3.077818 -2.053387 -1.211462 7 1 0 -2.719513 -2.649144 0.425175 8 1 0 -3.467842 -1.045925 0.196904 9 6 0 2.531669 -0.741982 -0.038797 10 7 0 -0.822108 -0.777604 0.921947 11 1 0 0.154741 -0.491312 0.867075 12 6 0 -1.604863 0.018638 1.846063 13 1 0 -0.943219 0.396136 2.627950 14 1 0 -2.100121 0.875712 1.368832 15 1 0 -2.373913 -0.587519 2.334399 16 8 0 -0.564644 -1.904108 -1.074972 17 1 0 0.399587 -1.671279 -0.944884 18 6 0 4.012103 -0.964256 0.213179 19 1 0 4.492794 -0.038028 0.526896 20 1 0 4.129376 -1.700137 1.013634 21 1 0 4.487724 -1.362022 -0.683737 22 8 0 1.974791 -1.475184 -0.880432 23 8 0 1.952176 0.172249 0.625316 24 1 0 0.800968 1.956150 -1.808277 25 7 0 0.363228 1.753422 -0.914665 26 1 0 1.029111 1.176319 -0.330950 27 6 0 -0.057027 2.980808 -0.213340 28 1 0 -0.788966 3.517563 -0.815857 29 1 0 -0.512652 2.693692 0.732726 30 1 0 0.807154 3.613764 -0.024917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.532473 0.000000 3 H 2.535384 1.523294 0.000000 4 H 2.040867 0.962022 2.034785 0.000000 5 C 1.514696 2.390601 3.774870 2.649041 0.000000 6 H 2.121420 2.629575 4.103179 2.478070 1.090309 7 H 2.158900 3.373349 4.634562 3.663687 1.090641 8 H 2.145887 2.535479 3.903853 2.935936 1.089545 9 C 3.949027 4.423738 3.690549 4.825002 5.388872 10 N 1.413972 2.393824 2.777730 3.190526 2.449004 11 H 2.050936 2.766330 2.604149 3.526446 3.355103 12 C 2.464507 2.963052 3.320227 3.883640 2.955228 13 H 3.352494 3.816871 3.803618 4.763568 4.001374 14 H 2.717067 2.619230 2.943887 3.544289 3.145217 15 H 2.887892 3.598570 4.259259 4.429274 2.829663 16 O 1.358695 2.339837 3.025582 2.404225 2.360463 17 H 1.969137 2.764596 2.930040 2.931189 3.241855 18 C 5.429589 5.936189 5.118084 6.304522 6.828976 19 H 6.041149 6.374107 5.352520 6.805544 7.488429 20 H 5.707065 6.445550 5.794693 6.869830 6.994301 21 H 5.891587 6.351587 5.567825 6.569003 7.270925 22 O 3.426319 3.996185 3.578277 4.196042 4.787336 23 O 3.707596 4.011871 3.117045 4.615453 5.159454 24 H 4.059645 3.127101 1.695654 3.324915 5.389525 25 N 3.420190 2.584956 1.067365 3.060488 4.753939 26 H 3.337451 2.981977 1.685024 3.544443 4.794847 27 C 4.317485 3.367480 2.094591 3.973839 5.458834 28 H 4.706379 3.481058 2.431116 3.938104 5.668373 29 H 4.058202 3.338297 2.398509 4.129553 5.078801 30 H 5.231091 4.382668 2.997180 4.957545 6.453907 6 7 8 9 10 6 H 0.000000 7 H 1.778170 0.000000 8 H 1.774990 1.783932 0.000000 9 C 5.878884 5.606020 6.011827 0.000000 10 N 3.356678 2.711013 2.756373 3.488857 0.000000 11 H 4.148474 3.621167 3.725565 2.556018 1.019415 12 C 3.976348 3.221557 2.706236 4.608919 1.449378 13 H 5.029688 4.157063 3.789887 4.525671 2.074314 14 H 4.024106 3.701182 2.633774 5.104100 2.136932 15 H 3.900946 2.831055 2.444525 5.451665 2.106953 16 O 2.521301 2.729283 3.283703 3.465740 2.307160 17 H 3.508478 3.544300 4.080655 2.496069 2.403383 18 C 7.313192 6.942510 7.480408 1.518084 4.889456 19 H 8.024819 7.671091 8.030969 2.159066 5.380633 20 H 7.551124 6.939321 7.668947 2.139705 5.037525 21 H 7.615373 7.404771 8.010398 2.150941 5.578000 22 O 5.096348 5.011915 5.564816 1.247416 3.399682 23 O 5.798970 5.461227 5.571721 1.269912 2.947348 24 H 5.610486 6.212152 5.590701 3.661462 4.190693 25 N 5.140106 5.539049 4.873298 3.419989 3.344287 26 H 5.298412 5.409074 5.043767 2.454163 2.968936 27 C 5.955211 6.260423 5.293065 4.537728 3.999985 28 H 6.035796 6.579928 5.387716 5.456570 4.633521 29 H 5.735391 5.788845 4.796352 4.654782 3.490195 30 H 6.972625 7.201665 6.327519 4.684727 4.778614 11 12 13 14 15 11 H 0.000000 12 C 2.077179 0.000000 13 H 2.256936 1.091616 0.000000 14 H 2.684198 1.098912 1.775893 0.000000 15 H 2.925130 1.094228 1.760862 1.774353 0.000000 16 O 2.507001 3.648487 4.375623 4.007152 4.078072 17 H 2.176113 3.829232 4.340792 4.253115 4.429506 18 C 3.940875 5.931500 5.677763 6.486933 6.739636 19 H 4.374916 6.238976 5.844070 6.708972 7.121844 20 H 4.156977 6.043890 5.721153 6.750392 6.728677 21 H 4.683791 6.739861 6.599510 7.253978 7.535984 22 O 2.708204 4.741224 4.932075 5.214481 5.480357 23 O 1.931200 3.763820 3.527602 4.179568 4.713094 24 H 3.683095 4.784995 5.015570 4.435953 5.806193 25 N 2.873482 3.808475 4.012375 3.471718 4.850605 26 H 2.231767 3.607968 3.640585 3.573754 4.668595 27 C 3.642494 3.925734 3.941928 3.333006 4.959021 28 H 4.449036 4.471463 4.650474 3.670336 5.411826 29 H 3.256949 3.096508 3.009323 2.495945 4.098292 30 H 4.251228 4.716283 4.522680 4.229859 5.773762 16 17 18 19 20 16 O 0.000000 17 H 1.000436 0.000000 18 C 4.846572 3.858920 0.000000 19 H 5.623692 4.646287 1.089670 0.000000 20 H 5.141760 4.212832 1.093618 1.769630 0.000000 21 H 5.096405 4.108127 1.090363 1.794050 1.767428 22 O 2.582741 1.588672 2.368052 3.222782 2.877555 23 O 3.679215 2.876570 2.388473 2.551204 2.897727 24 H 4.159834 3.750306 4.788157 4.802016 5.692970 25 N 3.776794 3.425027 4.687440 4.726595 5.461618 26 H 3.547204 2.980274 3.711654 3.769302 4.437741 27 C 4.986230 4.731338 5.683596 5.510190 6.398646 28 H 5.432492 5.324789 6.647998 6.507088 7.400101 29 H 4.940672 4.764402 5.841568 5.706062 6.397895 30 H 5.781985 5.379974 5.593447 5.217664 6.352423 21 22 23 24 25 21 H 0.000000 22 O 2.523158 0.000000 23 O 3.239848 2.232000 0.000000 24 H 5.085964 3.743369 3.229544 0.000000 25 N 5.174049 3.608629 2.719633 1.015508 0.000000 26 H 4.304607 2.868224 1.665728 1.686025 1.056963 27 C 6.303666 4.942587 3.553624 2.080842 1.474770 28 H 7.188272 5.707017 4.558723 2.439425 2.109385 29 H 6.592340 5.115582 3.527688 2.954024 2.089299 30 H 6.224073 5.290810 3.684820 2.434767 2.109406 26 27 28 29 30 26 H 0.000000 27 C 2.109433 0.000000 28 H 3.003657 1.089434 0.000000 29 H 2.410572 1.088609 1.775731 0.000000 30 H 2.466588 1.087633 1.783939 1.778325 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9718747 0.5939656 0.4724623 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 839.8351367742 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 839.8140987394 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.78D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000158 0.001347 -0.002311 Rot= 1.000000 -0.000144 -0.000079 -0.000097 Ang= -0.02 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13700307. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 2112. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 2104 2048. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 2112. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2137 1516. Error on total polarization charges = 0.00573 SCF Done: E(RwB97XD) = -649.911439652 A.U. after 15 cycles NFock= 15 Conv=0.49D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 -0.001346203 0.000124817 -0.000492539 2 8 0.000323873 -0.001580063 0.000387091 3 1 0.002876135 0.000749144 0.000664544 4 1 -0.001318763 -0.004008901 0.002155188 5 6 -0.000920297 -0.000504229 -0.000253920 6 1 -0.001752584 -0.001162414 0.000129868 7 1 0.001357698 -0.000061192 -0.000077134 8 1 -0.001505795 -0.001253217 0.000193045 9 6 0.000410322 0.001031256 -0.000830583 10 7 -0.000967727 -0.000474281 -0.000387188 11 1 -0.001411513 0.000668816 -0.001339545 12 6 -0.000317155 0.000244634 -0.000233275 13 1 0.000114641 -0.000218590 -0.000370269 14 1 -0.000219000 0.000806149 0.000513149 15 1 -0.000424874 0.000603380 -0.000014643 16 8 -0.001591164 -0.000251162 -0.001278344 17 1 -0.001969596 -0.000028103 -0.001064577 18 6 0.000159412 0.000276026 0.000314602 19 1 0.000506521 0.000054687 0.000433855 20 1 -0.000312700 0.000122008 0.000263385 21 1 0.000291415 0.000072543 0.000452935 22 8 0.000357335 0.000684123 -0.000267281 23 8 0.000803899 0.002441247 -0.002277352 24 1 0.001184268 0.000271779 0.000401047 25 7 0.002127089 0.000868591 0.000733616 26 1 0.002170843 -0.000135176 0.001158285 27 6 0.000530596 0.000261754 0.000353877 28 1 0.000407111 -0.000248817 0.000011686 29 1 0.000253855 0.000001351 0.000178987 30 1 0.000182359 0.000643840 0.000541489 ------------------------------------------------------------------- Cartesian Forces: Max 0.004008901 RMS 0.001028302 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: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09987 NET REACTION COORDINATE UP TO THIS POINT = 0.69944 # 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 6 0 -1.395768 -1.123885 -0.329519 2 8 0 -1.662260 0.154081 -1.110264 3 1 0 -0.464648 1.124129 -1.074415 4 1 0 -1.821683 -0.106467 -2.021911 5 6 0 -2.761935 -1.767155 -0.211287 6 1 0 -3.087263 -2.060179 -1.210270 7 1 0 -2.713312 -2.650882 0.425217 8 1 0 -3.476234 -1.053408 0.198477 9 6 0 2.534006 -0.735914 -0.043801 10 7 0 -0.827021 -0.780628 0.920758 11 1 0 0.147093 -0.487638 0.859362 12 6 0 -1.606729 0.019783 1.844839 13 1 0 -0.942543 0.394688 2.625856 14 1 0 -2.100854 0.879837 1.370987 15 1 0 -2.376669 -0.584038 2.334350 16 8 0 -0.573137 -1.906332 -1.080412 17 1 0 0.388698 -1.671657 -0.951248 18 6 0 4.012993 -0.962642 0.214759 19 1 0 4.495711 -0.037754 0.529481 20 1 0 4.127032 -1.699263 1.015113 21 1 0 4.489701 -1.361629 -0.681025 22 8 0 1.976011 -1.471127 -0.882052 23 8 0 1.956839 0.186429 0.612710 24 1 0 0.808879 1.958377 -1.805572 25 7 0 0.373890 1.756201 -0.910489 26 1 0 1.041555 1.176886 -0.325006 27 6 0 -0.053525 2.982340 -0.211211 28 1 0 -0.786233 3.516008 -0.815762 29 1 0 -0.510793 2.693805 0.733727 30 1 0 0.808196 3.618035 -0.021389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.521111 0.000000 3 H 2.544685 1.541607 0.000000 4 H 2.020083 0.961458 2.062440 0.000000 5 C 1.514657 2.389267 3.792366 2.630650 0.000000 6 H 2.124506 2.635068 4.127516 2.465248 1.090719 7 H 2.153431 3.366041 4.642854 3.641083 1.090172 8 H 2.147577 2.541916 3.928304 2.926493 1.089755 9 C 3.959202 4.420190 3.676119 4.825055 5.398009 10 N 1.415801 2.386704 2.782108 3.178545 2.449216 11 H 2.049065 2.750452 2.590658 3.510428 3.353490 12 C 2.465830 2.958674 3.323548 3.874778 2.958936 13 H 3.353464 3.812411 3.801640 4.756657 4.004140 14 H 2.720987 2.622154 2.952430 3.544360 3.153916 15 H 2.889603 3.594519 4.265365 4.417363 2.833455 16 O 1.361170 2.330748 3.032408 2.384283 2.359149 17 H 1.967465 2.750461 2.925712 2.912375 3.237769 18 C 5.438468 5.933907 5.105473 6.307074 6.835818 19 H 6.052032 6.375435 5.341125 6.813501 7.497533 20 H 5.713178 6.439566 5.781106 6.866420 6.997609 21 H 5.900748 6.350453 5.556917 6.573202 7.278141 22 O 3.434351 3.991290 3.567797 4.193335 4.794340 23 O 3.720846 4.008437 3.096655 4.615653 5.173229 24 H 4.066884 3.137748 1.688914 3.351155 5.401115 25 N 3.429885 2.598577 1.062795 3.086314 4.768262 26 H 3.351732 2.995558 1.683164 3.567157 4.811116 27 C 4.321655 3.375703 2.089759 3.993212 5.467466 28 H 4.704952 3.486647 2.427222 3.955917 5.672795 29 H 4.060595 3.343108 2.394867 4.141678 5.085357 30 H 5.238149 4.391785 2.991415 4.978982 6.463913 6 7 8 9 10 6 H 0.000000 7 H 1.778648 0.000000 8 H 1.774670 1.784764 0.000000 9 C 5.891773 5.605481 6.023494 0.000000 10 N 3.359647 2.702129 2.759426 3.496980 0.000000 11 H 4.149376 3.612481 3.726307 2.564117 1.019073 12 C 3.981446 3.220605 2.712433 4.613429 1.450010 13 H 5.034089 4.153784 3.795885 4.526778 2.074143 14 H 4.034796 3.706151 2.646485 5.108249 2.140678 15 H 3.904903 2.833718 2.447714 5.458333 2.106727 16 O 2.522174 2.720592 3.284967 3.478330 2.310054 17 H 3.507185 3.532138 4.079436 2.510263 2.403396 18 C 7.324543 6.938128 7.489795 1.518441 4.894619 19 H 8.038560 7.668723 8.043198 2.159715 5.388547 20 H 7.558349 6.931367 7.674221 2.141745 5.039388 21 H 7.627481 7.400631 8.020265 2.149958 5.583082 22 O 5.107980 5.009044 5.573958 1.246820 3.403513 23 O 5.814936 5.467705 5.588119 1.270766 2.963101 24 H 5.628775 6.215104 5.607964 3.652274 4.196569 25 N 5.160834 5.544123 4.893584 3.409968 3.351291 26 H 5.320659 5.414209 5.065437 2.442394 2.979154 27 C 5.968977 6.262004 5.307546 4.533073 4.004944 28 H 6.045183 6.579072 5.398551 5.449656 4.634463 29 H 5.746102 5.788950 4.808528 4.651701 3.493804 30 H 6.987857 7.204151 6.342481 4.683566 4.786419 11 12 13 14 15 11 H 0.000000 12 C 2.074737 0.000000 13 H 2.255284 1.091643 0.000000 14 H 2.680488 1.099267 1.775317 0.000000 15 H 2.924767 1.094088 1.760568 1.773999 0.000000 16 O 2.508814 3.651757 4.378079 4.013230 4.081886 17 H 2.176828 3.828942 4.340236 4.254500 4.430048 18 C 3.947952 5.933262 5.675655 6.489277 6.742684 19 H 4.384256 6.242857 5.844347 6.713031 7.126401 20 H 4.163196 6.043143 5.716617 6.750183 6.729208 21 H 4.689872 6.742014 6.597680 7.257434 7.539508 22 O 2.710113 4.742866 4.929973 5.217667 5.484341 23 O 1.946891 3.774246 3.535893 4.185770 4.726199 24 H 3.677339 4.787360 5.014993 4.440757 5.809522 25 N 2.866814 3.811802 4.011539 3.478147 4.855026 26 H 2.230118 3.613934 3.640887 3.583206 4.675177 27 C 3.636911 3.926389 3.941478 3.333981 4.959429 28 H 4.439180 4.469407 4.648850 3.668719 5.409535 29 H 3.251181 3.096133 3.008737 2.494970 4.097285 30 H 4.250803 4.718272 4.523600 4.230723 5.774971 16 17 18 19 20 16 O 0.000000 17 H 0.998440 0.000000 18 C 4.858045 3.872698 0.000000 19 H 5.637070 4.661519 1.089718 0.000000 20 H 5.150309 4.224035 1.093701 1.769852 0.000000 21 H 5.107694 4.121573 1.090354 1.793881 1.767034 22 O 2.593628 1.601426 2.368722 3.224263 2.877180 23 O 3.694197 2.890937 2.388828 2.550109 2.903016 24 H 4.167949 3.752809 4.783350 4.798932 5.687243 25 N 3.786803 3.428132 4.679889 4.720296 5.452911 26 H 3.561474 2.988745 3.701131 3.759880 4.425869 27 C 4.992457 4.733171 5.681629 5.510458 6.395181 28 H 5.432976 5.320779 6.644761 6.506753 7.395358 29 H 4.945326 4.765027 5.839826 5.706857 6.394345 30 H 5.792084 5.387157 5.595453 5.221687 6.353162 21 22 23 24 25 21 H 0.000000 22 O 2.524091 0.000000 23 O 3.238152 2.232078 0.000000 24 H 5.082863 3.738527 3.210250 0.000000 25 N 5.168502 3.603227 2.700009 1.015512 0.000000 26 H 4.296571 2.862775 1.642578 1.690249 1.060270 27 C 6.303309 4.939880 3.540837 2.081881 1.474819 28 H 7.186444 5.701395 4.544345 2.439328 2.109924 29 H 6.591890 5.112885 3.520055 2.954730 2.089309 30 H 6.227813 5.291890 3.673878 2.436755 2.108447 26 27 28 29 30 26 H 0.000000 27 C 2.114667 0.000000 28 H 3.008844 1.089561 0.000000 29 H 2.414900 1.088694 1.775613 0.000000 30 H 2.471002 1.087522 1.784276 1.778801 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9718980 0.5930053 0.4714522 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 839.5755108418 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 839.5544913695 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.78D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000307 0.001789 -0.002345 Rot= 1.000000 -0.000102 -0.000144 -0.000101 Ang= -0.02 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13661868. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2113. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2109 2053. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2113. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1801 1659. Error on total polarization charges = 0.00573 SCF Done: E(RwB97XD) = -649.912321051 A.U. after 15 cycles NFock= 15 Conv=0.34D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 -0.001090978 0.000350144 -0.000467159 2 8 -0.000038346 -0.001379347 0.000084089 3 1 0.002311861 0.000410465 0.000358150 4 1 -0.001259968 -0.002717467 0.001212685 5 6 -0.000862959 -0.000641990 0.000013420 6 1 -0.001390057 -0.001090276 0.000285323 7 1 0.000745222 -0.000383955 0.000015821 8 1 -0.001272724 -0.001249624 0.000323213 9 6 0.000317006 0.001026647 -0.000785325 10 7 -0.000661300 -0.000499502 -0.000129612 11 1 -0.001230145 0.000529348 -0.001202608 12 6 -0.000300415 0.000153387 -0.000173449 13 1 0.000095593 -0.000257233 -0.000322189 14 1 -0.000020805 0.000559236 0.000220446 15 1 -0.000476224 0.000555843 -0.000009088 16 8 -0.001378754 -0.000518050 -0.000604099 17 1 -0.001599177 -0.000071852 -0.001027581 18 6 0.000090982 0.000285898 0.000225351 19 1 0.000453489 0.000029083 0.000419511 20 1 -0.000471916 0.000172540 0.000218642 21 1 0.000358221 0.000054885 0.000440973 22 8 0.000150655 0.000742264 -0.000213630 23 8 0.000928989 0.002106893 -0.001946714 24 1 0.001398560 0.000446314 0.000531514 25 7 0.001519493 0.000579625 0.000502253 26 1 0.002064684 0.000120377 0.000929384 27 6 0.000599357 0.000193805 0.000302659 28 1 0.000502272 -0.000259524 0.000029621 29 1 0.000357176 0.000030619 0.000164962 30 1 0.000160206 0.000721446 0.000603436 ------------------------------------------------------------------- Cartesian Forces: Max 0.002717467 RMS 0.000844418 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: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09983 NET REACTION COORDINATE UP TO THIS POINT = 0.79927 # 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 6 0 -1.403459 -1.123375 -0.332381 2 8 0 -1.662385 0.146378 -1.109129 3 1 0 -0.449213 1.126810 -1.072734 4 1 0 -1.830612 -0.123042 -2.016325 5 6 0 -2.767507 -1.771682 -0.210726 6 1 0 -3.096328 -2.067750 -1.207974 7 1 0 -2.709334 -2.654467 0.425808 8 1 0 -3.484914 -1.062154 0.201275 9 6 0 2.536497 -0.728917 -0.049326 10 7 0 -0.831788 -0.783792 0.919764 11 1 0 0.139429 -0.484068 0.851366 12 6 0 -1.608616 0.020719 1.843632 13 1 0 -0.941963 0.392868 2.623852 14 1 0 -2.100593 0.883382 1.371834 15 1 0 -2.380095 -0.580225 2.334135 16 8 0 -0.581783 -1.910495 -1.083600 17 1 0 0.377818 -1.672356 -0.958093 18 6 0 4.013764 -0.960787 0.216030 19 1 0 4.498761 -0.037590 0.532395 20 1 0 4.123166 -1.697982 1.016585 21 1 0 4.492456 -1.361346 -0.677965 22 8 0 1.976428 -1.465722 -0.883925 23 8 0 1.962899 0.201495 0.600258 24 1 0 0.819009 1.961902 -1.801744 25 7 0 0.384234 1.758717 -0.906781 26 1 0 1.054890 1.178520 -0.319400 27 6 0 -0.049436 2.983713 -0.209001 28 1 0 -0.782655 3.514390 -0.815531 29 1 0 -0.508059 2.693995 0.734925 30 1 0 0.809390 3.622863 -0.017220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.510846 0.000000 3 H 2.553830 1.560243 0.000000 4 H 2.004693 0.961193 2.088243 0.000000 5 C 1.515166 2.389012 3.810355 2.618391 0.000000 6 H 2.127043 2.639759 4.150991 2.457104 1.091001 7 H 2.150442 3.361081 4.653153 3.625504 1.089894 8 H 2.149648 2.549376 3.953498 2.921711 1.089884 9 C 3.969758 4.418137 3.661359 4.827817 5.407946 10 N 1.417742 2.381494 2.786901 3.170940 2.449683 11 H 2.047066 2.736337 2.577516 3.497865 3.352055 12 C 2.466996 2.955922 3.327589 3.869007 2.962451 13 H 3.354293 3.809844 3.800819 4.752589 4.006584 14 H 2.723493 2.624952 2.960106 3.544770 3.162062 15 H 2.891217 3.591535 4.271889 4.408792 2.836543 16 O 1.363466 2.323592 3.040216 2.371611 2.357662 17 H 1.966175 2.737341 2.921037 2.897826 3.234424 18 C 5.447339 5.933004 5.092852 6.312049 6.842903 19 H 6.063248 6.378728 5.330546 6.823800 7.507194 20 H 5.717821 6.433734 5.766399 6.864871 6.999508 21 H 5.910827 6.351473 5.546788 6.580714 7.286546 22 O 3.441663 3.986295 3.555364 4.192693 4.801222 23 O 3.735969 4.008457 3.077888 4.619800 5.189207 24 H 4.076436 3.151691 1.684405 3.378392 5.416095 25 N 3.439802 2.613279 1.058999 3.110892 4.783480 26 H 3.367844 3.012071 1.683007 3.591621 4.829723 27 C 4.326289 3.385602 2.086610 4.011350 5.477380 28 H 4.704009 3.493369 2.424432 3.971276 5.678731 29 H 4.063644 3.350128 2.393149 4.153820 5.093293 30 H 5.246218 4.403167 2.988054 4.999783 6.475551 6 7 8 9 10 6 H 0.000000 7 H 1.778551 0.000000 8 H 1.774318 1.785329 0.000000 9 C 5.904546 5.608230 6.035830 0.000000 10 N 3.362137 2.696034 2.762750 3.505352 0.000000 11 H 4.149586 3.606548 3.727286 2.572379 1.018713 12 C 3.985886 3.221556 2.718537 4.618139 1.450597 13 H 5.037739 4.152258 3.801653 4.528131 2.073784 14 H 4.044265 3.712399 2.659260 5.110950 2.143292 15 H 3.907973 2.837709 2.449892 5.465883 2.106927 16 O 2.522526 2.712615 3.286145 3.491349 2.312018 17 H 3.505492 3.522816 4.078870 2.525041 2.403964 18 C 7.335296 6.936325 7.499377 1.518715 4.899586 19 H 8.052069 7.669162 8.055957 2.160280 5.396446 20 H 7.563498 6.924373 7.678013 2.143076 5.039513 21 H 7.639998 7.399747 8.031252 2.149635 5.588728 22 O 5.118623 5.008481 5.582722 1.246240 3.406523 23 O 5.832234 5.478751 5.606662 1.271472 2.980461 24 H 5.649826 6.222705 5.628565 3.641599 4.203638 25 N 5.181398 5.551770 4.914815 3.399380 3.358471 26 H 5.344198 5.423699 5.089355 2.430311 2.990944 27 C 5.983208 6.266348 5.323520 4.527269 4.010022 28 H 6.055360 6.580867 5.411178 5.441460 4.635518 29 H 5.757449 5.791996 4.822355 4.647656 3.497709 30 H 7.003971 7.209894 6.359101 4.682085 4.794790 11 12 13 14 15 11 H 0.000000 12 C 2.072453 0.000000 13 H 2.253914 1.091634 0.000000 14 H 2.675538 1.099464 1.774986 0.000000 15 H 2.925039 1.094032 1.760417 1.773779 0.000000 16 O 2.509768 3.654129 4.379544 4.017671 4.084661 17 H 2.177844 3.829111 4.340196 4.254748 4.431434 18 C 3.954919 5.934948 5.673555 6.490162 6.746305 19 H 4.393730 6.246823 5.844739 6.715975 7.131577 20 H 4.167859 6.040801 5.710560 6.747208 6.728873 21 H 4.696522 6.744749 6.596376 7.260081 7.544194 22 O 2.710987 4.743587 4.927055 5.218126 5.488107 23 O 1.964203 3.786077 3.545389 4.191928 4.741204 24 H 3.672001 4.790649 5.014857 4.445096 5.813964 25 N 2.860261 3.815345 4.011198 3.483197 4.859599 26 H 2.230013 3.621253 3.642445 3.592277 4.683327 27 C 3.631191 3.927299 3.941337 3.334318 4.959956 28 H 4.429046 4.467560 4.647433 3.666569 5.407225 29 H 3.245440 3.096266 3.008572 2.494021 4.096646 30 H 4.250902 4.720696 4.524972 4.231103 5.776473 16 17 18 19 20 16 O 0.000000 17 H 0.996643 0.000000 18 C 4.869295 3.886515 0.000000 19 H 5.650765 4.677199 1.089772 0.000000 20 H 5.156790 4.234105 1.093761 1.769863 0.000000 21 H 5.119962 4.135873 1.090331 1.793695 1.766691 22 O 2.604254 1.613615 2.369725 3.226095 2.876520 23 O 3.710968 2.907276 2.388426 2.548012 2.906561 24 H 4.180121 3.756891 4.777027 4.794450 5.679365 25 N 3.798364 3.431462 4.672248 4.714582 5.443135 26 H 3.578367 2.998974 3.690292 3.750297 4.412872 27 C 5.000158 4.735257 5.678850 5.510358 6.389909 28 H 5.435217 5.316893 6.640554 6.505906 7.388677 29 H 4.951141 4.766142 5.837257 5.707086 6.388822 30 H 5.804358 5.395446 5.597523 5.226132 6.353051 21 22 23 24 25 21 H 0.000000 22 O 2.526600 0.000000 23 O 3.236509 2.232173 0.000000 24 H 5.079476 3.732375 3.190162 0.000000 25 N 5.163782 3.596194 2.681098 1.015516 0.000000 26 H 4.289097 2.856560 1.620132 1.693125 1.063685 27 C 6.303035 4.935294 3.527766 2.082096 1.474985 28 H 7.184603 5.693745 4.529657 2.438885 2.110058 29 H 6.591450 5.108484 3.512311 2.954955 2.089529 30 H 6.232488 5.292150 3.663007 2.437910 2.108819 26 27 28 29 30 26 H 0.000000 27 C 2.119067 0.000000 28 H 3.013139 1.089544 0.000000 29 H 2.418900 1.088700 1.775490 0.000000 30 H 2.475156 1.087601 1.784285 1.778817 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9718002 0.5918944 0.4703348 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 839.2155360466 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 839.1945392498 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.78D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000463 0.001660 -0.002277 Rot= 1.000000 -0.000014 -0.000196 -0.000153 Ang= -0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13738800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2135. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1403 1020. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2118. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 2138 1611. Error on total polarization charges = 0.00573 SCF Done: E(RwB97XD) = -649.913049019 A.U. after 15 cycles NFock= 15 Conv=0.33D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 -0.000911302 -0.000319747 -0.000175475 2 8 -0.000139233 -0.000743778 -0.000186441 3 1 0.001810980 0.000191659 0.000124571 4 1 -0.001167018 -0.001823298 0.000677428 5 6 -0.000727651 -0.000624523 0.000136110 6 1 -0.001128387 -0.001002574 0.000353388 7 1 0.000383175 -0.000531236 0.000099856 8 1 -0.001092991 -0.001185799 0.000426532 9 6 0.000300239 0.000974159 -0.000696520 10 7 -0.000565214 -0.000356395 -0.000176748 11 1 -0.001019550 0.000416126 -0.001013641 12 6 -0.000240043 0.000105557 -0.000157032 13 1 0.000056141 -0.000251723 -0.000251175 14 1 0.000088468 0.000424908 0.000028587 15 1 -0.000456290 0.000502738 -0.000057374 16 8 -0.001163787 -0.000632833 -0.000276516 17 1 -0.001329754 -0.000103052 -0.000877250 18 6 0.000067824 0.000255810 0.000155482 19 1 0.000387083 0.000007382 0.000382013 20 1 -0.000586734 0.000189799 0.000174778 21 1 0.000385967 0.000024342 0.000404652 22 8 0.000021795 0.000822356 -0.000224051 23 8 0.000995606 0.001806654 -0.001521013 24 1 0.001395617 0.000516675 0.000521384 25 7 0.001335572 0.000546813 0.000423194 26 1 0.001710478 0.000226629 0.000685912 27 6 0.000554881 0.000144657 0.000261623 28 1 0.000489286 -0.000197322 0.000044987 29 1 0.000387188 0.000018977 0.000170244 30 1 0.000157653 0.000597040 0.000542494 ------------------------------------------------------------------- Cartesian Forces: Max 0.001823298 RMS 0.000701171 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: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09987 NET REACTION COORDINATE UP TO THIS POINT = 0.89914 # 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 6 0 -1.410725 -1.125860 -0.333687 2 8 0 -1.663249 0.140815 -1.109839 3 1 0 -0.434625 1.128624 -1.072444 4 1 0 -1.840442 -0.135845 -2.013044 5 6 0 -2.773342 -1.777248 -0.209174 6 1 0 -3.105245 -2.076037 -1.204797 7 1 0 -2.707229 -2.659581 0.427044 8 1 0 -3.493599 -1.071908 0.205283 9 6 0 2.539267 -0.721009 -0.055007 10 7 0 -0.836468 -0.786805 0.918487 11 1 0 0.131975 -0.480896 0.843268 12 6 0 -1.610514 0.021602 1.842121 13 1 0 -0.941608 0.390727 2.621850 14 1 0 -2.099554 0.886686 1.371479 15 1 0 -2.383935 -0.576166 2.333331 16 8 0 -0.590438 -1.916541 -1.085104 17 1 0 0.367082 -1.673437 -0.964902 18 6 0 4.014550 -0.958880 0.216962 19 1 0 4.501924 -0.037617 0.535514 20 1 0 4.117810 -1.696458 1.018039 21 1 0 4.495909 -1.361341 -0.674696 22 8 0 1.975990 -1.458361 -0.886290 23 8 0 1.970491 0.216811 0.589155 24 1 0 0.830739 1.966593 -1.797423 25 7 0 0.394578 1.761500 -0.903562 26 1 0 1.068081 1.180945 -0.314346 27 6 0 -0.045019 2.985016 -0.206724 28 1 0 -0.778626 3.513024 -0.815027 29 1 0 -0.504682 2.694057 0.736323 30 1 0 0.810902 3.627590 -0.012791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.506866 0.000000 3 H 2.565391 1.576922 0.000000 4 H 1.996253 0.961102 2.111855 0.000000 5 C 1.515432 2.392168 3.828698 2.611217 0.000000 6 H 2.129100 2.646281 4.173677 2.453026 1.091192 7 H 2.147541 3.360672 4.665157 3.615880 1.089795 8 H 2.152153 2.559380 3.978977 2.920637 1.089977 9 C 3.980453 4.417754 3.646965 4.833029 5.418783 10 N 1.418686 2.378687 2.791802 3.166321 2.450321 11 H 2.044780 2.724698 2.565452 3.488267 3.350974 12 C 2.467940 2.954837 3.332102 3.865224 2.965778 13 H 3.354893 3.809032 3.801228 4.750518 4.008747 14 H 2.726246 2.627475 2.967032 3.545096 3.170015 15 H 2.891762 3.590107 4.278484 4.402300 2.838761 16 O 1.364799 2.320398 3.049176 2.365261 2.356209 17 H 1.964402 2.726676 2.916478 2.887205 3.231743 18 C 5.455704 5.933560 5.080886 6.319117 6.850313 19 H 6.074472 6.383447 5.321200 6.835964 7.517338 20 H 5.719917 6.428381 5.751164 6.864674 7.000040 21 H 5.921155 6.354609 5.537897 6.591082 7.296006 22 O 3.447574 3.981382 3.540934 4.193301 4.807944 23 O 3.753269 4.012035 3.062173 4.628069 5.207452 24 H 4.090226 3.166420 1.681943 3.406163 5.433993 25 N 3.452641 2.627513 1.056708 3.134674 4.800066 26 H 3.386179 3.029001 1.683917 3.616492 4.849588 27 C 4.333656 3.394667 2.085055 4.028164 5.488434 28 H 4.706430 3.498753 2.422801 3.984589 5.686205 29 H 4.069104 3.357029 2.393142 4.165528 5.102289 30 H 5.256794 4.413903 2.986475 5.019370 6.488269 6 7 8 9 10 6 H 0.000000 7 H 1.778157 0.000000 8 H 1.774097 1.785570 0.000000 9 C 5.917654 5.613925 6.048665 0.000000 10 N 3.364194 2.692313 2.765916 3.513916 0.000000 11 H 4.149535 3.602914 3.728419 2.580621 1.018391 12 C 3.989740 3.223968 2.724154 4.622905 1.451127 13 H 5.040781 4.151984 3.806804 4.529681 2.073422 14 H 4.052942 3.719844 2.671978 5.112553 2.145032 15 H 3.910019 2.842370 2.450653 5.473852 2.107322 16 O 2.522700 2.705457 3.287377 3.505061 2.313269 17 H 3.503811 3.515876 4.078729 2.540357 2.404539 18 C 7.345810 6.936774 7.509009 1.518885 4.904500 19 H 8.065536 7.671920 8.068904 2.160501 5.404293 20 H 7.566876 6.917951 7.680117 2.143532 5.038080 21 H 7.653061 7.401652 8.043033 2.149998 5.594870 22 O 5.128540 5.010021 5.590822 1.245793 3.408538 23 O 5.851369 5.493722 5.627117 1.271990 2.999121 24 H 5.673274 6.234336 5.651834 3.630191 4.211526 25 N 5.202518 5.562165 4.937172 3.388597 3.365888 26 H 5.368192 5.436200 5.114127 2.418486 3.003203 27 C 5.997949 6.272997 5.340514 4.520639 4.014864 28 H 6.066522 6.585082 5.425285 5.432594 4.636481 29 H 5.769288 5.797267 4.837161 4.642683 3.501381 30 H 7.020573 7.217978 6.376642 4.679673 4.802915 11 12 13 14 15 11 H 0.000000 12 C 2.070382 0.000000 13 H 2.252923 1.091634 0.000000 14 H 2.670020 1.099561 1.774892 0.000000 15 H 2.925606 1.093981 1.760236 1.773688 0.000000 16 O 2.510294 3.655900 4.380447 4.021233 4.086433 17 H 2.178741 3.829286 4.340304 4.254080 4.432882 18 C 3.961706 5.936652 5.671722 6.490091 6.750267 19 H 4.403143 6.250811 5.845368 6.718087 7.137033 20 H 4.170734 6.036932 5.703181 6.741897 6.727388 21 H 4.703544 6.747986 6.595723 7.262272 7.549635 22 O 2.710572 4.743156 4.923267 5.216016 5.491191 23 O 1.982803 3.798898 3.555618 4.198336 4.757309 24 H 3.667659 4.794683 5.015431 4.449129 5.819182 25 N 2.854595 3.819217 4.011602 3.487378 4.864391 26 H 2.231161 3.628953 3.644797 3.600348 4.691914 27 C 3.625790 3.928150 3.941452 3.333890 4.960285 28 H 4.419336 4.465703 4.646227 3.663783 5.404688 29 H 3.239922 3.096396 3.008562 2.492715 4.095899 30 H 4.251286 4.723039 4.526578 4.230780 5.777788 16 17 18 19 20 16 O 0.000000 17 H 0.995186 0.000000 18 C 4.880411 3.900181 0.000000 19 H 5.664708 4.692981 1.089832 0.000000 20 H 5.161323 4.242705 1.093805 1.769782 0.000000 21 H 5.132993 4.150763 1.090292 1.793569 1.766527 22 O 2.614577 1.625122 2.371154 3.228062 2.875857 23 O 3.729973 2.925586 2.387248 2.544752 2.907838 24 H 4.195936 3.762696 4.769988 4.789264 5.670063 25 N 3.811982 3.435595 4.664787 4.709358 5.432540 26 H 3.597107 3.010336 3.680057 3.741448 4.399494 27 C 5.009421 4.737705 5.675732 5.510166 6.383212 28 H 5.439535 5.313614 6.636073 6.505015 7.380646 29 H 4.958082 4.767510 5.834136 5.706880 6.381491 30 H 5.818161 5.404107 5.599273 5.230491 6.351673 21 22 23 24 25 21 H 0.000000 22 O 2.530648 0.000000 23 O 3.235061 2.232302 0.000000 24 H 5.076331 3.724523 3.171203 0.000000 25 N 5.159984 3.587292 2.664164 1.015522 0.000000 26 H 4.282882 2.849097 1.600067 1.695019 1.066689 27 C 6.303162 4.928477 3.515489 2.081937 1.475066 28 H 7.183304 5.683983 4.516015 2.438567 2.109996 29 H 6.591141 5.101881 3.504981 2.955068 2.089870 30 H 6.237534 5.290305 3.652451 2.438077 2.109287 26 27 28 29 30 26 H 0.000000 27 C 2.122557 0.000000 28 H 3.016554 1.089497 0.000000 29 H 2.422189 1.088708 1.775511 0.000000 30 H 2.478537 1.087710 1.784182 1.778599 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9713929 0.5906400 0.4690940 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 838.6979151784 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 838.6769435012 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.79D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000411 0.001730 -0.002125 Rot= 1.000000 0.000027 -0.000218 -0.000190 Ang= 0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13687488. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2127. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 2125 1317. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 2127. Iteration 1 A^-1*A deviation from orthogonality is 1.17D-15 for 1768 592. Error on total polarization charges = 0.00573 SCF Done: E(RwB97XD) = -649.913658030 A.U. after 14 cycles NFock= 14 Conv=0.83D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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= 2.2705, EpsInf= 2.2374) 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845792829. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 1.22D-01 6.95D-02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 3.17D-02 6.75D-02. 87 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 6.48D-04 3.94D-03. 87 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 6.17D-06 3.37D-04. 87 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 4.19D-08 2.63D-05. 87 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 2.33D-10 1.84D-06. 81 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 1.06D-12 1.42D-07. 14 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 4.85D-15 7.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.94D-16 Solved reduced A of dimension 617 with 93 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. D2PCM: C-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 6 -0.000796245 0.000077753 -0.000429211 2 8 -0.000175807 -0.001069347 -0.000021045 3 1 0.001592473 0.000244636 -0.000032129 4 1 -0.001035918 -0.001089744 0.000365308 5 6 -0.000628079 -0.000614529 0.000218216 6 1 -0.000905745 -0.000888687 0.000385553 7 1 0.000115178 -0.000593015 0.000154719 8 1 -0.000871208 -0.001067328 0.000472736 9 6 0.000280427 0.000884247 -0.000569651 10 7 -0.000409009 -0.000288179 -0.000080646 11 1 -0.000823091 0.000267023 -0.000836395 12 6 -0.000194944 0.000078016 -0.000181579 13 1 0.000015310 -0.000238535 -0.000213003 14 1 0.000151889 0.000323558 -0.000104859 15 1 -0.000414279 0.000434761 -0.000128675 16 8 -0.000904683 -0.000689135 -0.000028310 17 1 -0.001077463 -0.000144057 -0.000703213 18 6 0.000054359 0.000196261 0.000097112 19 1 0.000330203 -0.000027375 0.000327762 20 1 -0.000635404 0.000182098 0.000128094 21 1 0.000379430 -0.000019552 0.000351719 22 8 -0.000087921 0.000916996 -0.000249260 23 8 0.000926496 0.001570858 -0.001113306 24 1 0.001281098 0.000543834 0.000463670 25 7 0.000947203 0.000378263 0.000248053 26 1 0.001416586 0.000185767 0.000567919 27 6 0.000479369 0.000113638 0.000218946 28 1 0.000438568 -0.000121307 0.000076776 29 1 0.000383207 -0.000007237 0.000152330 30 1 0.000168001 0.000460317 0.000462371 ------------------------------------------------------------------- Cartesian Forces: Max 0.001592473 RMS 0.000594849 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: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09989 NET REACTION COORDINATE UP TO THIS POINT = 0.99904 # 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 6 0 -1.417983 -1.128088 -0.335732 2 8 0 -1.664528 0.133460 -1.110147 3 1 0 -0.420158 1.130943 -1.073401 4 1 0 -1.850697 -0.145439 -2.010784 5 6 0 -2.779033 -1.783380 -0.206960 6 1 0 -3.113889 -2.084608 -1.200988 7 1 0 -2.706450 -2.665524 0.428811 8 1 0 -3.501731 -1.082011 0.210171 9 6 0 2.542095 -0.712276 -0.060458 10 7 0 -0.840930 -0.789668 0.917041 11 1 0 0.124920 -0.478509 0.835543 12 6 0 -1.612283 0.022495 1.840171 13 1 0 -0.941614 0.388482 2.619868 14 1 0 -2.097929 0.889840 1.370051 15 1 0 -2.387992 -0.572032 2.331648 16 8 0 -0.598486 -1.923711 -1.085462 17 1 0 0.356891 -1.674906 -0.971134 18 6 0 4.015183 -0.957138 0.217655 19 1 0 4.505141 -0.038037 0.538616 20 1 0 4.111331 -1.694938 1.019383 21 1 0 4.499510 -1.361779 -0.671391 22 8 0 1.974836 -1.448718 -0.889190 23 8 0 1.978998 0.232503 0.579545 24 1 0 0.843048 1.972054 -1.793072 25 7 0 0.404443 1.764307 -0.900991 26 1 0 1.080545 1.182908 -0.309483 27 6 0 -0.040609 2.986166 -0.204501 28 1 0 -0.774496 3.512170 -0.814108 29 1 0 -0.500905 2.693800 0.737782 30 1 0 0.812772 3.631636 -0.008484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.500669 0.000000 3 H 2.577408 1.595236 0.000000 4 H 1.989634 0.961037 2.134076 0.000000 5 C 1.516062 2.394189 3.848154 2.607382 0.000000 6 H 2.130656 2.651174 4.196693 2.451897 1.091310 7 H 2.146714 3.359808 4.679416 3.610370 1.089795 8 H 2.154562 2.568253 4.005098 2.921596 1.090050 9 C 3.991353 4.417329 3.632967 4.839597 5.429837 10 N 1.420197 2.374862 2.797794 3.163356 2.450936 11 H 2.043132 2.713363 2.555682 3.480744 3.349991 12 C 2.469037 2.952866 3.337472 3.861981 2.968709 13 H 3.355962 3.807972 3.803077 4.749152 4.010492 14 H 2.728380 2.628941 2.973803 3.544429 3.177574 15 H 2.892236 3.587070 4.285656 4.396292 2.839860 16 O 1.366268 2.317112 3.059878 2.363578 2.355047 17 H 1.962886 2.715814 2.913254 2.879858 3.229512 18 C 5.463951 5.933935 5.069434 6.327191 6.857430 19 H 6.085729 6.388478 5.312596 6.848916 7.527370 20 H 5.721099 6.421719 5.735829 6.865030 6.999204 21 H 5.931611 6.357957 5.529775 6.602923 7.305521 22 O 3.452585 3.974554 3.524851 4.194187 4.814219 23 O 3.772058 4.017481 3.048832 4.638881 5.226972 24 H 4.104508 3.183513 1.679608 3.433284 5.453302 25 N 3.465070 2.642735 1.053965 3.156648 4.816875 26 H 3.403533 3.045952 1.684749 3.640207 4.868851 27 C 4.340677 3.405178 2.083482 4.043022 5.499776 28 H 4.709025 3.506491 2.421370 3.996042 5.694703 29 H 4.074346 3.365145 2.393622 4.175863 5.111511 30 H 5.266719 4.425823 2.984565 5.036821 6.500988 6 7 8 9 10 6 H 0.000000 7 H 1.777559 0.000000 8 H 1.773976 1.785438 0.000000 9 C 5.930789 5.621547 6.061169 0.000000 10 N 3.365897 2.690236 2.768572 3.522265 0.000000 11 H 4.149324 3.600711 3.729330 2.588475 1.018001 12 C 3.992912 3.227163 2.728890 4.627217 1.451469 13 H 5.043202 4.152388 3.810930 4.531230 2.073112 14 H 4.060758 3.727848 2.684060 5.113018 2.146162 15 H 3.910796 2.846913 2.449726 5.481569 2.107577 16 O 2.523190 2.699412 3.288762 3.518729 2.314055 17 H 3.502428 3.510730 4.078721 2.555603 2.404917 18 C 7.355774 6.938553 7.517955 1.518978 4.909075 19 H 8.078632 7.676118 8.081321 2.160333 5.411897 20 H 7.568731 6.911798 7.680443 2.143404 5.035362 21 H 7.665951 7.405137 8.054519 2.150946 5.600958 22 O 5.137771 5.013201 5.597843 1.245362 3.409598 23 O 5.871695 5.511325 5.648254 1.272513 3.018398 24 H 5.697756 6.248427 5.676038 3.618610 4.219906 25 N 5.223294 5.573996 4.959274 3.377797 3.373274 26 H 5.391170 5.449480 5.137815 2.406213 3.014545 27 C 6.012552 6.280875 5.357367 4.513268 4.019365 28 H 6.078352 6.590994 5.439987 5.423440 4.637575 29 H 5.780977 5.803641 4.851812 4.636635 3.504611 30 H 7.036773 7.227058 6.393841 4.675770 4.810327 11 12 13 14 15 11 H 0.000000 12 C 2.068370 0.000000 13 H 2.252328 1.091637 0.000000 14 H 2.664420 1.099615 1.774955 0.000000 15 H 2.926056 1.093954 1.760019 1.773662 0.000000 16 O 2.510415 3.657161 4.381032 4.024170 4.087298 17 H 2.179279 3.829131 4.340389 4.252671 4.433856 18 C 3.968000 5.938065 5.670199 6.489182 6.754104 19 H 4.412315 6.254645 5.846423 6.719581 7.142506 20 H 4.171926 6.031835 5.695124 6.734906 6.724891 21 H 4.710420 6.751161 6.595577 7.263848 7.555106 22 O 2.708911 4.741445 4.918788 5.211568 5.493327 23 O 2.002169 3.811900 3.566121 4.204560 4.773651 24 H 3.664776 4.798947 5.016648 4.452626 5.824544 25 N 2.850247 3.822965 4.012631 3.490586 4.868894 26 H 2.232624 3.635780 3.647100 3.606857 4.699589 27 C 3.621197 3.928637 3.941679 3.332621 4.960144 28 H 4.410875 4.463733 4.645163 3.660415 5.401838 29 H 3.234928 3.096174 3.008481 2.490887 4.094772 30 H 4.251918 4.724861 4.528150 4.229654 5.778574 16 17 18 19 20 16 O 0.000000 17 H 0.993841 0.000000 18 C 4.890636 3.912993 0.000000 19 H 5.678063 4.708149 1.089873 0.000000 20 H 5.163824 4.249515 1.093782 1.769617 0.000000 21 H 5.145560 4.165236 1.090280 1.793445 1.766464 22 O 2.624143 1.635733 2.372715 3.229721 2.875393 23 O 3.750324 2.945173 2.385846 2.540918 2.907805 24 H 4.213753 3.769914 4.762944 4.784157 5.660248 25 N 3.826404 3.440256 4.657797 4.704958 5.421736 26 H 3.615572 3.021350 3.670119 3.733342 4.385607 27 C 5.019383 4.740393 5.672506 5.510161 6.375675 28 H 5.445495 5.311351 6.631763 6.504491 7.372039 29 H 4.965395 4.768836 5.830518 5.706408 6.372836 30 H 5.832101 5.412384 5.600306 5.234444 6.348967 21 22 23 24 25 21 H 0.000000 22 O 2.535542 0.000000 23 O 3.234124 2.232422 0.000000 24 H 5.073690 3.714785 3.153686 0.000000 25 N 5.157005 3.576283 2.649082 1.015550 0.000000 26 H 4.277351 2.839238 1.581411 1.697113 1.070056 27 C 6.303594 4.919250 3.503742 2.081546 1.475165 28 H 7.182680 5.672290 4.503356 2.438602 2.110088 29 H 6.590724 5.092817 3.497562 2.955055 2.090261 30 H 6.242250 5.285455 3.641424 2.437188 2.109554 26 27 28 29 30 26 H 0.000000 27 C 2.125970 0.000000 28 H 3.020146 1.089445 0.000000 29 H 2.424983 1.088691 1.775653 0.000000 30 H 2.481647 1.087802 1.784018 1.778256 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9711540 0.5893626 0.4678732 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 838.2075866348 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 838.1866410098 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.79D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000422 0.001720 -0.001968 Rot= 1.000000 0.000064 -0.000230 -0.000255 Ang= 0.04 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13649067. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2133. Iteration 1 A*A^-1 deviation from orthogonality is 4.01D-15 for 2102 2046. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2133. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 2121 2111. Error on total polarization charges = 0.00573 SCF Done: E(RwB97XD) = -649.914177042 A.U. after 14 cycles NFock= 14 Conv=0.83D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 -0.000614899 -0.000333887 -0.000102588 2 8 -0.000163310 -0.000614944 -0.000125580 3 1 0.001260189 0.000204657 -0.000147914 4 1 -0.000945696 -0.000751675 0.000211409 5 6 -0.000514639 -0.000579068 0.000222925 6 1 -0.000780092 -0.000787442 0.000368322 7 1 0.000035646 -0.000558589 0.000176279 8 1 -0.000702479 -0.000926335 0.000469850 9 6 0.000246558 0.000847289 -0.000478849 10 7 -0.000380265 -0.000258172 -0.000136128 11 1 -0.000625901 0.000176793 -0.000685964 12 6 -0.000162160 0.000081881 -0.000197603 13 1 -0.000018251 -0.000206413 -0.000186661 14 1 0.000170801 0.000282003 -0.000172228 15 1 -0.000376471 0.000382206 -0.000197681 16 8 -0.000706477 -0.000681088 0.000007728 17 1 -0.000896797 -0.000151092 -0.000542231 18 6 0.000040162 0.000152370 0.000063918 19 1 0.000301235 -0.000061665 0.000279912 20 1 -0.000632172 0.000138805 0.000110987 21 1 0.000313230 -0.000060783 0.000302111 22 8 -0.000133513 0.000995488 -0.000281149 23 8 0.000814735 0.001407792 -0.000815622 24 1 0.001131503 0.000515371 0.000401036 25 7 0.000882665 0.000334303 0.000181455 26 1 0.001124198 0.000129168 0.000453587 27 6 0.000410188 0.000089033 0.000193803 28 1 0.000379951 -0.000060062 0.000104923 29 1 0.000355756 -0.000041767 0.000134787 30 1 0.000186305 0.000335824 0.000387165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001407792 RMS 0.000505483 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: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 1.09893 # 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 6 0 -1.424634 -1.131698 -0.337076 2 8 0 -1.665862 0.126814 -1.110728 3 1 0 -0.406525 1.133415 -1.075568 4 1 0 -1.861472 -0.153103 -2.009100 5 6 0 -2.784491 -1.789979 -0.204300 6 1 0 -3.122437 -2.093367 -1.196737 7 1 0 -2.706348 -2.672030 0.431046 8 1 0 -3.509126 -1.092172 0.215641 9 6 0 2.544805 -0.702474 -0.065654 10 7 0 -0.845052 -0.792710 0.915595 11 1 0 0.118469 -0.476897 0.828208 12 6 0 -1.613985 0.023437 1.837734 13 1 0 -0.941983 0.386222 2.617780 14 1 0 -2.095793 0.892969 1.367603 15 1 0 -2.392329 -0.567764 2.328977 16 8 0 -0.605961 -1.931712 -1.085090 17 1 0 0.347230 -1.676607 -0.976791 18 6 0 4.015554 -0.955544 0.218244 19 1 0 4.508668 -0.038954 0.541703 20 1 0 4.103877 -1.693591 1.020681 21 1 0 4.502716 -1.362728 -0.668107 22 8 0 1.973083 -1.436555 -0.892892 23 8 0 1.987806 0.248518 0.571517 24 1 0 0.855736 1.977947 -1.788815 25 7 0 0.414023 1.767079 -0.898971 26 1 0 1.092064 1.184511 -0.304964 27 6 0 -0.036073 2.987119 -0.202276 28 1 0 -0.770242 3.511706 -0.812715 29 1 0 -0.496813 2.693105 0.739260 30 1 0 0.815096 3.635041 -0.004203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.496857 0.000000 3 H 2.590878 1.612578 0.000000 4 H 1.985986 0.961088 2.154873 0.000000 5 C 1.516633 2.397298 3.867824 2.605500 0.000000 6 H 2.132220 2.656730 4.219358 2.452466 1.091414 7 H 2.146025 3.360537 4.694729 3.607371 1.089855 8 H 2.156888 2.577363 4.030705 2.923369 1.090129 9 C 4.001793 4.416969 3.619497 4.847068 5.440890 10 N 1.421272 2.371758 2.804815 3.161653 2.451558 11 H 2.041524 2.703290 2.548153 3.474957 3.349244 12 C 2.469815 2.950729 3.343252 3.858827 2.971273 13 H 3.356815 3.806975 3.806025 4.748089 4.011835 14 H 2.730506 2.629440 2.980021 3.542780 3.184870 15 H 2.891763 3.583540 4.292825 4.390064 2.839911 16 O 1.367397 2.315508 3.071623 2.365070 2.354118 17 H 1.961037 2.706069 2.911035 2.874908 3.227580 18 C 5.471294 5.934320 5.058902 6.335962 6.864069 19 H 6.096755 6.393968 5.305576 6.862821 7.537425 20 H 5.720460 6.414567 5.721009 6.865717 6.997105 21 H 5.941081 6.361290 5.522446 6.615463 7.314442 22 O 3.456350 3.966548 3.507229 4.194877 4.820123 23 O 3.791475 4.024183 3.037886 4.651648 5.247111 24 H 4.120379 3.200774 1.677874 3.460220 5.473501 25 N 3.478404 2.657298 1.051673 3.177635 4.833811 26 H 3.420471 3.061720 1.685886 3.662877 4.887269 27 C 4.348670 3.415090 2.082329 4.056807 5.511304 28 H 4.713350 3.514035 2.420259 4.006613 5.703967 29 H 4.080254 3.372682 2.394658 4.185293 5.120725 30 H 5.277214 4.437026 2.983004 5.053084 6.513671 6 7 8 9 10 6 H 0.000000 7 H 1.776981 0.000000 8 H 1.773903 1.785162 0.000000 9 C 5.944036 5.630317 6.072979 0.000000 10 N 3.367513 2.689062 2.770723 3.530173 0.000000 11 H 4.149320 3.599436 3.730047 2.595570 1.017716 12 C 3.995535 3.230723 2.732641 4.630915 1.451791 13 H 5.045125 4.153034 3.813941 4.532523 2.072851 14 H 4.067928 3.736193 2.695424 5.112222 2.147133 15 H 3.910395 2.851085 2.447127 5.488870 2.107680 16 O 2.524134 2.694136 3.290151 3.532364 2.314569 17 H 3.501522 3.506738 4.078595 2.570689 2.404981 18 C 7.365306 6.940863 7.525921 1.519127 4.913075 19 H 8.091759 7.681262 8.093245 2.160070 5.419433 20 H 7.569437 6.905373 7.679037 2.143162 5.031354 21 H 7.678298 7.408982 8.064976 2.152279 5.606394 22 O 5.146655 5.017598 5.603755 1.245015 3.409845 23 O 5.892854 5.530317 5.669247 1.273036 3.037701 24 H 5.722938 6.264065 5.700482 3.606506 4.228836 25 N 5.243878 5.586712 4.980841 3.366502 3.380893 26 H 5.413110 5.462833 5.159967 2.393415 3.025158 27 C 6.027100 6.289470 5.373767 4.504741 4.023828 28 H 6.090742 6.598033 5.454787 5.413589 4.639035 29 H 5.792435 5.810484 4.865854 4.629177 3.507602 30 H 7.052727 7.236653 6.410442 4.670086 4.817374 11 12 13 14 15 11 H 0.000000 12 C 2.066609 0.000000 13 H 2.252132 1.091637 0.000000 14 H 2.659029 1.099658 1.775109 0.000000 15 H 2.926545 1.093918 1.759829 1.773673 0.000000 16 O 2.510378 3.658090 4.381435 4.026677 4.087459 17 H 2.179371 3.828585 4.340308 4.250561 4.434278 18 C 3.973466 5.939097 5.668799 6.487418 6.757702 19 H 4.421281 6.258632 5.848116 6.720826 7.148268 20 H 4.171435 6.025754 5.686567 6.726556 6.721593 21 H 4.716491 6.753868 6.595501 7.264476 7.560167 22 O 2.706053 4.738666 4.913750 5.205024 5.494730 23 O 2.021518 3.824509 3.576285 4.210089 4.789630 24 H 3.663145 4.803279 5.018312 4.455522 5.829818 25 N 2.847091 3.826573 4.014107 3.492936 4.873064 26 H 2.234332 3.641695 3.649252 3.611773 4.706283 27 C 3.617346 3.928722 3.941834 3.330530 4.959473 28 H 4.403566 4.461480 4.643968 3.656317 5.398469 29 H 3.230386 3.095456 3.008110 2.488382 4.093098 30 H 4.252790 4.726187 4.529563 4.227775 5.778829 16 17 18 19 20 16 O 0.000000 17 H 0.992663 0.000000 18 C 4.899998 3.924875 0.000000 19 H 5.691082 4.722849 1.089920 0.000000 20 H 5.164644 4.254712 1.093810 1.769491 0.000000 21 H 5.157150 4.178741 1.090295 1.793336 1.766508 22 O 2.633171 1.645619 2.374380 3.231183 2.875432 23 O 3.771654 2.965611 2.384603 2.537376 2.907110 24 H 4.232874 3.778058 4.755849 4.779447 5.650121 25 N 3.841362 3.445213 4.651007 4.701427 5.410760 26 H 3.633556 3.031852 3.660653 3.726513 4.371707 27 C 5.029814 4.743115 5.668961 5.510472 6.367406 28 H 5.452704 5.309827 6.627447 6.504500 7.362981 29 H 4.972836 4.769867 5.826282 5.705963 6.363069 30 H 5.846063 5.420187 5.600526 5.238198 6.345138 21 22 23 24 25 21 H 0.000000 22 O 2.540673 0.000000 23 O 3.233814 2.232528 0.000000 24 H 5.071149 3.702697 3.137463 0.000000 25 N 5.154260 3.562861 2.635366 1.015577 0.000000 26 H 4.272335 2.826984 1.564179 1.699178 1.073298 27 C 6.303870 4.907398 3.492103 2.081072 1.475286 28 H 7.182277 5.658406 4.491250 2.439056 2.110367 29 H 6.589822 5.081181 3.489624 2.954996 2.090682 30 H 6.246359 5.277479 3.629771 2.435663 2.109680 26 27 28 29 30 26 H 0.000000 27 C 2.128999 0.000000 28 H 3.023546 1.089417 0.000000 29 H 2.427095 1.088676 1.775809 0.000000 30 H 2.484404 1.087899 1.783872 1.777943 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9709665 0.5881040 0.4667045 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 837.7006326546 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 837.6797113932 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.80D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000369 0.001930 -0.001791 Rot= 1.000000 0.000066 -0.000232 -0.000308 Ang= 0.04 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13674675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 2117. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2103 2046. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 2117. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 1494 992. Error on total polarization charges = 0.00573 SCF Done: E(RwB97XD) = -649.914619734 A.U. after 14 cycles NFock= 14 Conv=0.73D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 -0.000485576 -0.000345166 -0.000055559 2 8 -0.000140073 -0.000539091 -0.000157654 3 1 0.000960089 0.000147616 -0.000222360 4 1 -0.000833730 -0.000504019 0.000214452 5 6 -0.000419570 -0.000519390 0.000219549 6 1 -0.000651809 -0.000680020 0.000350667 7 1 -0.000005335 -0.000500577 0.000176248 8 1 -0.000531682 -0.000790315 0.000437148 9 6 0.000197511 0.000805197 -0.000381373 10 7 -0.000289847 -0.000226577 -0.000108969 11 1 -0.000477581 0.000090486 -0.000555914 12 6 -0.000135830 0.000067947 -0.000206355 13 1 -0.000047807 -0.000174087 -0.000168243 14 1 0.000192189 0.000230369 -0.000227896 15 1 -0.000341493 0.000343566 -0.000248023 16 8 -0.000532169 -0.000607003 0.000065733 17 1 -0.000740730 -0.000156130 -0.000436713 18 6 -0.000005501 0.000117176 0.000061125 19 1 0.000280752 -0.000103721 0.000237105 20 1 -0.000617920 0.000119813 0.000073554 21 1 0.000208659 -0.000090735 0.000259933 22 8 -0.000145917 0.001072894 -0.000288120 23 8 0.000758558 0.001150164 -0.000543842 24 1 0.000978470 0.000460003 0.000342628 25 7 0.000720688 0.000353030 0.000078918 26 1 0.000884640 0.000090471 0.000351938 27 6 0.000366368 0.000052182 0.000158077 28 1 0.000334325 -0.000020361 0.000128175 29 1 0.000328486 -0.000074155 0.000115604 30 1 0.000191834 0.000230434 0.000330171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150164 RMS 0.000430458 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: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 1.19887 # 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 6 0 -1.430667 -1.135941 -0.338101 2 8 0 -1.667020 0.120158 -1.111213 3 1 0 -0.394001 1.135881 -1.078851 4 1 0 -1.872759 -0.159603 -2.007393 5 6 0 -2.789539 -1.796803 -0.201298 6 1 0 -3.130756 -2.102180 -1.192095 7 1 0 -2.706496 -2.678792 0.433637 8 1 0 -3.515652 -1.102211 0.221542 9 6 0 2.547389 -0.691672 -0.070358 10 7 0 -0.848688 -0.795917 0.914246 11 1 0 0.112741 -0.476034 0.821340 12 6 0 -1.615557 0.024425 1.834807 13 1 0 -0.942766 0.384041 2.615614 14 1 0 -2.093045 0.896030 1.364038 15 1 0 -2.396984 -0.563267 2.325268 16 8 0 -0.612778 -1.940187 -1.084162 17 1 0 0.338170 -1.678387 -0.982165 18 6 0 4.015549 -0.954158 0.218806 19 1 0 4.512602 -0.040538 0.544785 20 1 0 4.095424 -1.692451 1.021910 21 1 0 4.505042 -1.364275 -0.664903 22 8 0 1.970857 -1.421461 -0.897636 23 8 0 1.996911 0.264273 0.565844 24 1 0 0.868469 1.984087 -1.784862 25 7 0 0.422952 1.769861 -0.897700 26 1 0 1.102407 1.185988 -0.301028 27 6 0 -0.031449 2.987864 -0.200091 28 1 0 -0.765867 3.511724 -0.810787 29 1 0 -0.492389 2.691867 0.740711 30 1 0 0.817898 3.637677 0.000095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.493771 0.000000 3 H 2.604720 1.628901 0.000000 4 H 1.983739 0.961110 2.174211 0.000000 5 C 1.517229 2.400570 3.887073 2.604398 0.000000 6 H 2.133830 2.662302 4.241190 2.453747 1.091497 7 H 2.145625 3.361725 4.710306 3.605560 1.089928 8 H 2.159051 2.586091 4.055217 2.925023 1.090180 9 C 4.011732 4.416298 3.606769 4.855195 5.451721 10 N 1.422212 2.368828 2.812653 3.160632 2.452164 11 H 2.040070 2.694022 2.542791 3.470457 3.348648 12 C 2.470255 2.948024 3.349169 3.855194 2.973352 13 H 3.357502 3.805709 3.809918 4.746855 4.012685 14 H 2.732202 2.628753 2.985295 3.539694 3.191665 15 H 2.890546 3.579011 4.299659 4.382888 2.838880 16 O 1.368342 2.314558 3.083843 2.368626 2.353358 17 H 1.959043 2.696703 2.909558 2.871586 3.225885 18 C 5.477633 5.934197 5.049387 6.345034 6.869917 19 H 6.107523 6.399678 5.300463 6.877545 7.547342 20 H 5.718130 6.406366 5.706803 6.866259 6.993557 21 H 5.949082 6.363731 5.515682 6.627960 7.322084 22 O 3.459041 3.956811 3.487892 4.194906 4.825675 23 O 3.811300 4.032081 3.030046 4.666430 5.267508 24 H 4.136873 3.218188 1.676822 3.487012 5.493980 25 N 3.491811 2.671159 1.049837 3.197583 4.850378 26 H 3.436450 3.076055 1.687233 3.684278 4.904511 27 C 4.356906 3.424758 2.081707 4.069804 5.522689 28 H 4.718706 3.522080 2.419664 4.016928 5.713771 29 H 4.086112 3.379803 2.396159 4.193850 5.129564 30 H 5.287519 4.447781 2.981913 5.068429 6.525927 6 7 8 9 10 6 H 0.000000 7 H 1.776368 0.000000 8 H 1.773825 1.784748 0.000000 9 C 5.957278 5.639678 6.083931 0.000000 10 N 3.369100 2.688429 2.772427 3.537464 0.000000 11 H 4.149523 3.598687 3.730562 2.601757 1.017498 12 C 3.997551 3.234317 2.735378 4.633850 1.452061 13 H 5.046508 4.153638 3.815792 4.533518 2.072632 14 H 4.074301 3.744505 2.705933 5.109982 2.147888 15 H 3.908774 2.854734 2.442855 5.495665 2.107683 16 O 2.525491 2.689406 3.291465 3.545878 2.314874 17 H 3.501017 3.503611 4.078337 2.585662 2.404945 18 C 7.374163 6.943083 7.532657 1.519213 4.916247 19 H 8.104817 7.686879 8.104598 2.159731 5.426834 20 H 7.568843 6.898191 7.675771 2.142667 5.025894 21 H 7.689463 7.412221 8.073784 2.153667 5.610630 22 O 5.155245 5.023027 5.608589 1.244737 3.409407 23 O 5.914679 5.549878 5.689831 1.273424 3.056603 24 H 5.748282 6.280489 5.724632 3.594160 4.238187 25 N 5.263859 5.599680 5.001410 3.355126 3.388721 26 H 5.433757 5.475764 5.180290 2.380502 3.035063 27 C 6.041384 6.298291 5.389449 4.495133 4.028228 28 H 6.103607 6.605840 5.469499 5.403188 4.640945 29 H 5.803414 5.817262 4.879004 4.620218 3.510228 30 H 7.068179 7.246178 6.426137 4.662550 4.823893 11 12 13 14 15 11 H 0.000000 12 C 2.065087 0.000000 13 H 2.252386 1.091619 0.000000 14 H 2.653784 1.099688 1.775308 0.000000 15 H 2.927136 1.093874 1.759671 1.773665 0.000000 16 O 2.510191 3.658639 4.381697 4.028523 4.086992 17 H 2.179243 3.827786 4.340324 4.247717 4.434373 18 C 3.977885 5.939566 5.667482 6.484572 6.760958 19 H 4.430003 6.262803 5.850610 6.721823 7.154421 20 H 4.169132 6.018618 5.677593 6.716728 6.717526 21 H 4.721250 6.755647 6.595226 7.263630 7.564436 22 O 2.702094 4.734891 4.908356 5.196272 5.495602 23 O 2.040449 3.836368 3.585750 4.214733 4.804863 24 H 3.662733 4.807563 5.020448 4.457578 5.834840 25 N 2.845237 3.829969 4.016099 3.494178 4.876786 26 H 2.236396 3.646690 3.651390 3.614890 4.712012 27 C 3.614236 3.928381 3.941902 3.327529 4.958197 28 H 4.397500 4.458968 4.642620 3.651454 5.394528 29 H 3.226186 3.094155 3.007351 2.485088 4.090745 30 H 4.253741 4.726887 4.530676 4.224992 5.778393 16 17 18 19 20 16 O 0.000000 17 H 0.991587 0.000000 18 C 4.908299 3.935728 0.000000 19 H 5.703653 4.737089 1.089966 0.000000 20 H 5.163727 4.258341 1.093816 1.769323 0.000000 21 H 5.167159 4.190721 1.090293 1.793232 1.766586 22 O 2.641788 1.654939 2.376043 3.232336 2.876087 23 O 3.793764 2.986918 2.383256 2.534177 2.905258 24 H 4.252646 3.786721 4.748904 4.775570 5.639871 25 N 3.856419 3.450324 4.644741 4.699313 5.399959 26 H 3.650771 3.041817 3.651966 3.721451 4.358180 27 C 5.040358 4.745751 5.665087 5.511303 6.358437 28 H 5.460907 5.309004 6.623150 6.505258 7.353528 29 H 4.980018 4.770456 5.821288 5.705642 6.352113 30 H 5.859609 5.427294 5.599801 5.241832 6.340076 21 22 23 24 25 21 H 0.000000 22 O 2.545491 0.000000 23 O 3.233825 2.232521 0.000000 24 H 5.068580 3.687843 3.123613 0.000000 25 N 5.151743 3.546907 2.624138 1.015595 0.000000 26 H 4.267806 2.812284 1.549569 1.701015 1.076375 27 C 6.303722 4.892642 3.481214 2.080605 1.475354 28 H 7.181861 5.642120 4.480401 2.439990 2.110671 29 H 6.588046 5.066678 3.481437 2.954895 2.091013 30 H 6.249542 5.265940 3.618011 2.433719 2.109681 26 27 28 29 30 26 H 0.000000 27 C 2.131331 0.000000 28 H 3.026442 1.089380 0.000000 29 H 2.428222 1.088664 1.775980 0.000000 30 H 2.486443 1.087990 1.783733 1.777617 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9709245 0.5868816 0.4656407 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 837.2233583844 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 837.2024592086 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.81D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000279 0.002148 -0.001540 Rot= 1.000000 0.000052 -0.000222 -0.000363 Ang= 0.05 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13777347. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2139. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 2139 1539. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2139. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2141 1626. Error on total polarization charges = 0.00573 SCF Done: E(RwB97XD) = -649.914994616 A.U. after 14 cycles NFock= 14 Conv=0.66D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 -0.000371482 -0.000316167 -0.000032232 2 8 -0.000075683 -0.000452704 -0.000147460 3 1 0.000709581 0.000104987 -0.000257516 4 1 -0.000729895 -0.000361913 0.000222862 5 6 -0.000320683 -0.000447293 0.000202530 6 1 -0.000527291 -0.000571465 0.000320022 7 1 -0.000008262 -0.000434589 0.000171754 8 1 -0.000387212 -0.000651389 0.000392447 9 6 0.000158078 0.000732830 -0.000292713 10 7 -0.000214728 -0.000203079 -0.000077888 11 1 -0.000368758 0.000018945 -0.000433354 12 6 -0.000107035 0.000060714 -0.000207846 13 1 -0.000067884 -0.000138100 -0.000145205 14 1 0.000207842 0.000188841 -0.000266099 15 1 -0.000305509 0.000310134 -0.000280461 16 8 -0.000369405 -0.000521221 0.000089423 17 1 -0.000621771 -0.000141197 -0.000362658 18 6 -0.000037711 0.000077628 0.000058258 19 1 0.000262211 -0.000143860 0.000198261 20 1 -0.000586108 0.000092539 0.000050658 21 1 0.000104687 -0.000119841 0.000211132 22 8 -0.000128680 0.001115511 -0.000310330 23 8 0.000656714 0.000965994 -0.000296336 24 1 0.000807716 0.000392200 0.000272207 25 7 0.000571179 0.000273042 0.000012987 26 1 0.000657320 0.000087408 0.000254861 27 6 0.000314190 0.000026706 0.000133899 28 1 0.000287504 0.000016620 0.000142670 29 1 0.000295806 -0.000101405 0.000095649 30 1 0.000195265 0.000140128 0.000280478 ------------------------------------------------------------------- Cartesian Forces: Max 0.001115511 RMS 0.000364040 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: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 1.29879 # 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 6 0 -1.435920 -1.140590 -0.338825 2 8 0 -1.667635 0.113562 -1.111513 3 1 0 -0.382895 1.138092 -1.083004 4 1 0 -1.884448 -0.165406 -2.005371 5 6 0 -2.793976 -1.803623 -0.198081 6 1 0 -3.138590 -2.110845 -1.187205 7 1 0 -2.706525 -2.685545 0.436504 8 1 0 -3.521150 -1.111878 0.227691 9 6 0 2.549786 -0.679812 -0.074429 10 7 0 -0.851805 -0.799360 0.913129 11 1 0 0.107750 -0.475996 0.815179 12 6 0 -1.616957 0.025512 1.831428 13 1 0 -0.943955 0.382045 2.613423 14 1 0 -2.089589 0.899067 1.359313 15 1 0 -2.401960 -0.558434 2.320541 16 8 0 -0.618809 -1.948894 -1.082831 17 1 0 0.329764 -1.679949 -0.987500 18 6 0 4.015102 -0.953105 0.219432 19 1 0 4.517045 -0.042978 0.547856 20 1 0 4.086038 -1.691668 1.023129 21 1 0 4.506117 -1.366559 -0.661860 22 8 0 1.968355 -1.403127 -0.903688 23 8 0 2.006081 0.279741 0.562763 24 1 0 0.880655 1.990091 -1.781397 25 7 0 0.430958 1.772388 -0.897170 26 1 0 1.111375 1.187416 -0.297715 27 6 0 -0.026836 2.988284 -0.197970 28 1 0 -0.761417 3.512240 -0.808320 29 1 0 -0.487745 2.690014 0.742119 30 1 0 0.821185 3.639316 0.004376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.491186 0.000000 3 H 2.618216 1.643482 0.000000 4 H 1.982306 0.961151 2.191924 0.000000 5 C 1.517808 2.403872 3.905137 2.603324 0.000000 6 H 2.135470 2.667850 4.261491 2.454995 1.091564 7 H 2.145334 3.363131 4.725290 3.604118 1.090015 8 H 2.161007 2.594357 4.077859 2.925948 1.090217 9 C 4.020954 4.414932 3.594804 4.863700 5.462054 10 N 1.423031 2.366048 2.821019 3.160046 2.452623 11 H 2.038707 2.685463 2.539510 3.467105 3.348030 12 C 2.470337 2.944694 3.354797 3.850848 2.974897 13 H 3.358007 3.804070 3.814443 4.745259 4.013013 14 H 2.733342 2.626794 2.989123 3.535009 3.197839 15 H 2.888662 3.573487 4.305688 4.374449 2.836834 16 O 1.369149 2.313997 3.095988 2.373552 2.352709 17 H 1.956866 2.687315 2.908326 2.869257 3.224319 18 C 5.482740 5.933187 5.041015 6.354126 6.874682 19 H 6.117903 6.405332 5.297550 6.892972 7.556939 20 H 5.714073 6.396899 5.693391 6.866440 6.988454 21 H 5.955100 6.364603 5.509363 6.639813 7.327857 22 O 3.460792 3.945119 3.466746 4.194014 4.830950 23 O 3.831131 4.040669 3.025314 4.682914 5.287706 24 H 4.153155 3.234794 1.676368 3.513136 5.513807 25 N 3.504629 2.683606 1.048438 3.216249 4.865880 26 H 3.451088 3.088419 1.688773 3.704210 4.920164 27 C 4.364969 3.433775 2.081652 4.082056 5.533484 28 H 4.724850 3.530463 2.419774 4.027308 5.723818 29 H 4.091577 3.386178 2.398026 4.201536 5.137650 30 H 5.297151 4.457620 2.981329 5.082857 6.537275 6 7 8 9 10 6 H 0.000000 7 H 1.775779 0.000000 8 H 1.773758 1.784277 0.000000 9 C 5.970238 5.649143 6.093785 0.000000 10 N 3.370576 2.687909 2.773607 3.544063 0.000000 11 H 4.149819 3.598006 3.730737 2.607006 1.017302 12 C 3.998942 3.237716 2.737075 4.635894 1.452289 13 H 5.047345 4.154003 3.816471 4.534128 2.072489 14 H 4.079795 3.752550 2.715481 5.106101 2.148452 15 H 3.906007 2.857789 2.436987 5.501854 2.107566 16 O 2.527136 2.685068 3.292665 3.559135 2.315075 17 H 3.500719 3.501151 4.077858 2.600475 2.404981 18 C 7.382026 6.944692 7.537929 1.519275 4.918500 19 H 8.117589 7.692563 8.115271 2.159376 5.434159 20 H 7.566806 6.889909 7.670606 2.142092 5.019025 21 H 7.698799 7.414063 8.080419 2.154978 5.613344 22 O 5.163539 5.029435 5.612442 1.244554 3.408616 23 O 5.936744 5.569337 5.709567 1.273722 3.074854 24 H 5.772787 6.296707 5.747568 3.581636 4.247696 25 N 5.282546 5.612099 5.020305 3.343594 3.396550 26 H 5.452698 5.487738 5.198374 2.367577 3.044257 27 C 6.054975 6.306792 5.403957 4.484324 4.032538 28 H 6.116665 6.614044 5.483787 5.392212 4.643431 29 H 5.813563 5.823489 4.890865 4.609671 3.512480 30 H 7.082657 7.255022 6.440465 4.652863 4.829759 11 12 13 14 15 11 H 0.000000 12 C 2.063707 0.000000 13 H 2.252998 1.091587 0.000000 14 H 2.648618 1.099715 1.775550 0.000000 15 H 2.927722 1.093825 1.759562 1.773652 0.000000 16 O 2.509932 3.658891 4.381928 4.029658 4.086067 17 H 2.179092 3.826836 4.340602 4.244069 4.434326 18 C 3.981200 5.939387 5.666222 6.480519 6.763809 19 H 4.438563 6.267234 5.854036 6.722612 7.161057 20 H 4.165079 6.010508 5.668347 6.705468 6.712796 21 H 4.724445 6.756211 6.594572 7.260960 7.567649 22 O 2.697392 4.730363 4.902903 5.185381 5.496255 23 O 2.058765 3.847148 3.594216 4.218124 4.819040 24 H 3.663492 4.811459 5.022893 4.458334 5.839215 25 N 2.844615 3.832856 4.018421 3.493932 4.879736 26 H 2.238914 3.650626 3.653455 3.615945 4.716649 27 C 3.611900 3.927463 3.941766 3.323388 4.956140 28 H 4.392861 4.456175 4.641096 3.645730 5.389948 29 H 3.222354 3.092132 3.006098 2.480790 4.087547 30 H 4.254666 4.726757 4.531298 4.221069 5.777057 16 17 18 19 20 16 O 0.000000 17 H 0.990561 0.000000 18 C 4.915346 3.945467 0.000000 19 H 5.715650 4.750823 1.090019 0.000000 20 H 5.161088 4.260559 1.093817 1.769133 0.000000 21 H 5.175056 4.200736 1.090282 1.793154 1.766734 22 O 2.650165 1.663922 2.377623 3.233079 2.877579 23 O 3.816391 3.008943 2.382006 2.531661 2.902518 24 H 4.272235 3.795122 4.742413 4.773062 5.629849 25 N 3.870972 3.455001 4.639096 4.698910 5.389513 26 H 3.666931 3.050983 3.644297 3.718527 4.345386 27 C 5.050657 4.747939 5.660922 5.512862 6.348919 28 H 5.469888 5.308635 6.618967 6.506992 7.343888 29 H 4.986691 4.770375 5.815596 5.705690 6.340157 30 H 5.872281 5.433221 5.598008 5.245382 6.333760 21 22 23 24 25 21 H 0.000000 22 O 2.549520 0.000000 23 O 3.234221 2.232475 0.000000 24 H 5.066008 3.669795 3.112389 0.000000 25 N 5.149299 3.528106 2.615419 1.015617 0.000000 26 H 4.263761 2.795090 1.537789 1.702595 1.079123 27 C 6.302976 4.874763 3.470976 2.080185 1.475418 28 H 7.181298 5.623307 4.470790 2.441355 2.111098 29 H 6.585256 5.049248 3.472859 2.954749 2.091249 30 H 6.251510 5.250410 3.605901 2.431555 2.109616 26 27 28 29 30 26 H 0.000000 27 C 2.132745 0.000000 28 H 3.028675 1.089342 0.000000 29 H 2.428218 1.088655 1.776180 0.000000 30 H 2.487425 1.088083 1.783606 1.777284 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9710977 0.5857313 0.4647365 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 836.8013991886 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 836.7805177761 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.81D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000145 0.002430 -0.001270 Rot= 1.000000 0.000025 -0.000206 -0.000420 Ang= 0.05 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13790208. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2114. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 1401 1022. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2114. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1606 1240. Error on total polarization charges = 0.00572 SCF Done: E(RwB97XD) = -649.915312441 A.U. after 14 cycles NFock= 14 Conv=0.61D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 -0.000272489 -0.000276823 -0.000013395 2 8 -0.000077371 -0.000429540 -0.000163502 3 1 0.000571720 0.000120646 -0.000252121 4 1 -0.000620122 -0.000258188 0.000259452 5 6 -0.000231507 -0.000374111 0.000178905 6 1 -0.000408121 -0.000466892 0.000280856 7 1 0.000005606 -0.000361296 0.000157922 8 1 -0.000264994 -0.000521533 0.000338272 9 6 0.000120461 0.000657448 -0.000226673 10 7 -0.000155674 -0.000181545 -0.000042542 11 1 -0.000283095 -0.000038911 -0.000320656 12 6 -0.000083171 0.000057457 -0.000200211 13 1 -0.000079839 -0.000102803 -0.000121961 14 1 0.000221240 0.000155537 -0.000286378 15 1 -0.000269258 0.000287118 -0.000293362 16 8 -0.000224956 -0.000430601 0.000100094 17 1 -0.000517746 -0.000111893 -0.000316452 18 6 -0.000069879 0.000042726 0.000060135 19 1 0.000243979 -0.000183839 0.000164620 20 1 -0.000546046 0.000065721 0.000034063 21 1 0.000009934 -0.000145521 0.000166314 22 8 -0.000095533 0.001144250 -0.000315833 23 8 0.000532537 0.000836572 -0.000138143 24 1 0.000628250 0.000308281 0.000203471 25 7 0.000422608 0.000171721 -0.000030523 26 1 0.000492421 0.000056681 0.000204036 27 6 0.000258813 0.000001355 0.000113387 28 1 0.000243945 0.000040136 0.000147670 29 1 0.000255450 -0.000120843 0.000077773 30 1 0.000192839 0.000058688 0.000234781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001144250 RMS 0.000311190 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: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 1.39869 # OF POINTS ALONG THE PATH = 93 # 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 6 0 -1.440346 -1.145431 -0.339274 2 8 0 -1.668191 0.106901 -1.111569 3 1 0 -0.373076 1.140183 -1.087527 4 1 0 -1.896119 -0.170861 -2.003013 5 6 0 -2.797640 -1.810324 -0.194776 6 1 0 -3.145569 -2.119109 -1.182301 7 1 0 -2.706289 -2.692119 0.439548 8 1 0 -3.525423 -1.120902 0.233770 9 6 0 2.551908 -0.666914 -0.077973 10 7 0 -0.854425 -0.802980 0.912347 11 1 0 0.103494 -0.476841 0.809985 12 6 0 -1.618152 0.026766 1.827737 13 1 0 -0.945480 0.380365 2.611293 14 1 0 -2.085412 0.902124 1.353574 15 1 0 -2.407168 -0.553181 2.315023 16 8 0 -0.623835 -1.957421 -1.081232 17 1 0 0.322207 -1.680913 -0.992947 18 6 0 4.014073 -0.952428 0.220206 19 1 0 4.521954 -0.046362 0.550909 20 1 0 4.075792 -1.691326 1.024353 21 1 0 4.505622 -1.369616 -0.659009 22 8 0 1.965760 -1.381778 -0.911061 23 8 0 2.014973 0.295211 0.561615 24 1 0 0.891707 1.995433 -1.778509 25 7 0 0.438045 1.774424 -0.897119 26 1 0 1.119132 1.188389 -0.294729 27 6 0 -0.022337 2.988260 -0.195916 28 1 0 -0.756948 3.513064 -0.805456 29 1 0 -0.483124 2.687567 0.743459 30 1 0 0.824866 3.639817 0.008592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.488855 0.000000 3 H 2.631155 1.656976 0.000000 4 H 1.981299 0.961133 2.208305 0.000000 5 C 1.518292 2.406640 3.921862 2.601980 0.000000 6 H 2.136944 2.672596 4.280033 2.455680 1.091608 7 H 2.145092 3.364243 4.739450 3.602669 1.090080 8 H 2.162528 2.601298 4.098246 2.925818 1.090240 9 C 4.029310 4.413201 3.583341 4.872042 5.471625 10 N 1.423774 2.363543 2.829678 3.159751 2.452865 11 H 2.037462 2.678058 2.538196 3.464828 3.347282 12 C 2.470141 2.940824 3.359863 3.845903 2.976012 13 H 3.358391 3.802210 3.819194 4.743352 4.012934 14 H 2.733921 2.623621 2.991277 3.528995 3.203440 15 H 2.886312 3.566978 4.310726 4.364949 2.834072 16 O 1.369861 2.313661 3.107744 2.379114 2.352205 17 H 1.954641 2.678065 2.907051 2.867309 3.222928 18 C 5.486434 5.931604 5.033514 6.362698 6.878054 19 H 6.127756 6.411334 5.296572 6.908666 7.565980 20 H 5.708350 6.386636 5.680661 6.865893 6.981726 21 H 5.958777 6.364030 5.503128 6.650236 7.331260 22 O 3.461843 3.932170 3.444065 4.191990 4.835979 23 O 3.850490 4.049778 3.022652 4.700125 5.307226 24 H 4.168320 3.250298 1.675883 3.537683 5.532022 25 N 3.516403 2.694967 1.047107 3.233490 4.879893 26 H 3.464048 3.099357 1.690426 3.722571 4.933901 27 C 4.372493 3.442307 2.081676 4.093495 5.543348 28 H 4.731377 3.539210 2.420224 4.037716 5.733743 29 H 4.096396 3.391954 2.399796 4.208358 5.144735 30 H 5.305731 4.466719 2.980723 5.096232 6.547361 6 7 8 9 10 6 H 0.000000 7 H 1.775304 0.000000 8 H 1.773686 1.783830 0.000000 9 C 5.982445 5.658437 6.102232 0.000000 10 N 3.371808 2.687338 2.774125 3.549979 0.000000 11 H 4.150019 3.597160 3.730399 2.611384 1.017081 12 C 3.999764 3.240902 2.737801 4.637059 1.452479 13 H 5.047684 4.154164 3.816088 4.534387 2.072441 14 H 4.084414 3.760254 2.724009 5.100582 2.148810 15 H 3.902389 2.860407 2.429900 5.507431 2.107346 16 O 2.528932 2.681262 3.293662 3.571734 2.315225 17 H 3.500476 3.499481 4.077095 2.614754 2.405281 18 C 7.388413 6.945351 7.541391 1.519328 4.919723 19 H 8.129649 7.698047 8.124991 2.159088 5.441375 20 H 7.563093 6.880422 7.663477 2.141674 5.010863 21 H 7.705601 7.414007 8.084343 2.156013 5.614298 22 O 5.171354 5.036783 5.615317 1.244442 3.407825 23 O 5.958303 5.588323 5.727900 1.273993 3.092326 24 H 5.795214 6.311774 5.768175 3.568779 4.256853 25 N 5.299359 5.623479 5.036953 3.331598 3.404064 26 H 5.469461 5.498305 5.213831 2.354141 3.052460 27 C 6.067350 6.314595 5.416775 4.472242 4.036597 28 H 6.129346 6.622255 5.497097 5.380518 4.646351 29 H 5.822482 5.828881 4.901000 4.597686 3.514300 30 H 7.095618 7.262795 6.452919 4.640916 4.834794 11 12 13 14 15 11 H 0.000000 12 C 2.062403 0.000000 13 H 2.253855 1.091549 0.000000 14 H 2.643547 1.099733 1.775819 0.000000 15 H 2.928206 1.093770 1.759493 1.773647 0.000000 16 O 2.509548 3.658930 4.382174 4.030073 4.084937 17 H 2.179034 3.825888 4.341249 4.239678 4.434403 18 C 3.983296 5.938429 5.664874 6.475152 6.766091 19 H 4.446933 6.271885 5.858337 6.723182 7.168102 20 H 4.159336 6.001522 5.658927 6.692892 6.707457 21 H 4.725856 6.755324 6.593316 7.256240 7.569551 22 O 2.692386 4.725403 4.897698 5.172694 5.496971 23 O 2.076416 3.856776 3.601765 4.220035 4.832136 24 H 3.665203 4.814566 5.025342 4.457410 5.842517 25 N 2.845051 3.834983 4.020758 3.492042 4.881684 26 H 2.241630 3.653349 3.655201 3.614962 4.720028 27 C 3.610345 3.925843 3.941286 3.318005 4.953185 28 H 4.389687 4.453049 4.639345 3.639125 5.384697 29 H 3.219010 3.089306 3.004290 2.475353 4.083407 30 H 4.255523 4.725649 4.531248 4.215881 5.774677 16 17 18 19 20 16 O 0.000000 17 H 0.989569 0.000000 18 C 4.920767 3.953772 0.000000 19 H 5.726707 4.763730 1.090074 0.000000 20 H 5.156626 4.261339 1.093816 1.768931 0.000000 21 H 5.180263 4.208252 1.090269 1.793089 1.766907 22 O 2.658256 1.672559 2.379012 3.233391 2.879911 23 O 3.838829 3.031037 2.381085 2.530166 2.899558 24 H 4.290468 3.802230 4.736445 4.772190 5.620198 25 N 3.884347 3.458606 4.633801 4.700037 5.379282 26 H 3.681392 3.058676 3.637161 3.717379 4.332964 27 C 5.060173 4.749225 5.656393 5.515184 6.338947 28 H 5.479049 5.308213 6.614775 6.509688 7.334116 29 H 4.992516 4.769411 5.809315 5.706334 6.327506 30 H 5.883496 5.437454 5.595045 5.248855 6.326245 21 22 23 24 25 21 H 0.000000 22 O 2.552367 0.000000 23 O 3.234951 2.232373 0.000000 24 H 5.063320 3.648507 3.103008 0.000000 25 N 5.146539 3.506524 2.608193 1.015629 0.000000 26 H 4.259625 2.775320 1.527620 1.704301 1.081753 27 C 6.301424 4.853987 3.460779 2.079851 1.475478 28 H 7.180296 5.602121 4.461726 2.442969 2.111701 29 H 6.581431 5.029318 3.463657 2.954578 2.091382 30 H 6.252045 5.231043 3.592850 2.429443 2.109415 26 27 28 29 30 26 H 0.000000 27 C 2.133600 0.000000 28 H 3.030616 1.089317 0.000000 29 H 2.427467 1.088654 1.776391 0.000000 30 H 2.487587 1.088165 1.783502 1.776977 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9715675 0.5846814 0.4640211 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 836.4590318997 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 836.4381624812 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.82D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000075 0.002757 -0.001054 Rot= 1.000000 -0.000004 -0.000196 -0.000480 Ang= -0.06 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13803075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2138. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2142 1481. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 2137. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2143 1628. Error on total polarization charges = 0.00572 SCF Done: E(RwB97XD) = -649.915585558 A.U. after 14 cycles NFock= 14 Conv=0.52D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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= 2.2705, EpsInf= 2.2374) 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845792829. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 1.22D-01 6.81D-02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 3.08D-02 6.54D-02. 87 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 6.40D-04 3.66D-03. 87 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 5.92D-06 3.09D-04. 87 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.94D-08 2.34D-05. 87 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 2.12D-10 1.79D-06. 81 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 9.62D-13 1.48D-07. 14 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 4.47D-15 9.00D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 617 with 93 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. D2PCM: C-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 6 -0.000204579 -0.000245801 0.000004846 2 8 -0.000091646 -0.000395454 -0.000143711 3 1 0.000455861 0.000114512 -0.000227854 4 1 -0.000527614 -0.000210520 0.000252819 5 6 -0.000157237 -0.000316629 0.000154609 6 1 -0.000306735 -0.000383130 0.000238544 7 1 0.000018799 -0.000304485 0.000143712 8 1 -0.000173307 -0.000416415 0.000283966 9 6 0.000084915 0.000587567 -0.000200068 10 7 -0.000128932 -0.000162671 -0.000014397 11 1 -0.000174100 -0.000061649 -0.000233126 12 6 -0.000066520 0.000058491 -0.000187097 13 1 -0.000083702 -0.000071131 -0.000101335 14 1 0.000229856 0.000132638 -0.000288435 15 1 -0.000235929 0.000275121 -0.000288869 16 8 -0.000105100 -0.000345274 0.000099513 17 1 -0.000430271 -0.000072438 -0.000287420 18 6 -0.000105730 0.000024398 0.000061823 19 1 0.000222602 -0.000218261 0.000138939 20 1 -0.000517422 0.000044978 0.000023578 21 1 -0.000069199 -0.000162877 0.000132563 22 8 -0.000059752 0.001162366 -0.000294953 23 8 0.000420306 0.000708782 -0.000047274 24 1 0.000483100 0.000226736 0.000145879 25 7 0.000314241 0.000116928 -0.000044202 26 1 0.000382704 0.000025637 0.000174100 27 6 0.000214463 -0.000022521 0.000096445 28 1 0.000211917 0.000044358 0.000142928 29 1 0.000214204 -0.000131142 0.000063673 30 1 0.000184807 -0.000002113 0.000200805 ------------------------------------------------------------------- Cartesian Forces: Max 0.001162366 RMS 0.000270790 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: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 1.49859 # 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 6 0 -1.443951 -1.150300 -0.339432 2 8 0 -1.669057 0.100162 -1.111432 3 1 0 -0.364368 1.142097 -1.092035 4 1 0 -1.907609 -0.176333 -2.000369 5 6 0 -2.800439 -1.816924 -0.191469 6 1 0 -3.151434 -2.126949 -1.177552 7 1 0 -2.705760 -2.698538 0.442688 8 1 0 -3.528492 -1.129279 0.239519 9 6 0 2.553679 -0.653268 -0.081191 10 7 0 -0.856496 -0.806518 0.911884 11 1 0 0.100150 -0.478320 0.805727 12 6 0 -1.619065 0.028287 1.823865 13 1 0 -0.947207 0.379114 2.609301 14 1 0 -2.080532 0.905296 1.347116 15 1 0 -2.412410 -0.547440 2.308950 16 8 0 -0.627687 -1.965404 -1.079461 17 1 0 0.315596 -1.681041 -0.998614 18 6 0 4.012269 -0.952091 0.221097 19 1 0 4.527031 -0.050696 0.553955 20 1 0 4.064532 -1.691319 1.025549 21 1 0 4.503448 -1.373379 -0.656348 22 8 0 1.963233 -1.357969 -0.919662 23 8 0 2.023173 0.310422 0.561918 24 1 0 0.901497 1.999877 -1.776123 25 7 0 0.444344 1.775925 -0.897287 26 1 0 1.126033 1.188892 -0.291791 27 6 0 -0.018017 2.987784 -0.193913 28 1 0 -0.752486 3.513983 -0.802394 29 1 0 -0.478753 2.684630 0.744709 30 1 0 0.828780 3.639298 0.012795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.486711 0.000000 3 H 2.643292 1.669795 0.000000 4 H 1.980480 0.961024 2.223718 0.000000 5 C 1.518664 2.408646 3.937165 2.600155 0.000000 6 H 2.138174 2.676161 4.296709 2.455408 1.091638 7 H 2.144975 3.364932 4.752680 3.600985 1.090120 8 H 2.163547 2.606548 4.116292 2.924460 1.090261 9 C 4.036678 4.411411 3.572134 4.879939 5.480222 10 N 1.424458 2.361383 2.838130 3.159619 2.453003 11 H 2.036466 2.672121 2.538312 3.463592 3.346592 12 C 2.469733 2.936602 3.364120 3.840559 2.976914 13 H 3.358703 3.800360 3.823837 4.741303 4.012651 14 H 2.734073 2.619544 2.991780 3.522141 3.208737 15 H 2.883623 3.559631 4.314592 4.354627 2.830946 16 O 1.370520 2.313447 3.118663 2.384754 2.351898 17 H 1.952489 2.669131 2.905372 2.865362 3.221741 18 C 5.488517 5.929615 5.026419 6.370375 6.879763 19 H 6.136766 6.417770 5.296963 6.924229 7.574103 20 H 5.700812 6.375745 5.668118 6.864243 6.973144 21 H 5.960013 6.362251 5.496642 6.658901 7.332094 22 O 3.462470 3.918731 3.420200 4.188987 4.840813 23 O 3.868732 4.059171 3.021191 4.717340 5.325451 24 H 4.181963 3.264732 1.675165 3.560513 5.548281 25 N 3.526989 2.705642 1.045791 3.249582 4.892377 26 H 3.475472 3.109610 1.692299 3.739795 4.945926 27 C 4.379292 3.450526 2.081620 4.104324 5.552215 28 H 4.737931 3.548208 2.420820 4.048195 5.743336 29 H 4.100446 3.397286 2.401274 4.214521 5.150791 30 H 5.313155 4.475327 2.979977 5.108786 6.556166 6 7 8 9 10 6 H 0.000000 7 H 1.774970 0.000000 8 H 1.773587 1.783463 0.000000 9 C 5.993501 5.667387 6.109193 0.000000 10 N 3.372836 2.686943 2.774132 3.555134 0.000000 11 H 4.150201 3.596429 3.729796 2.614773 1.016934 12 C 4.000212 3.244092 2.737886 4.637407 1.452624 13 H 5.047695 4.154355 3.814990 4.534398 2.072480 14 H 4.088434 3.767827 2.731822 5.093633 2.148952 15 H 3.898295 2.862903 2.422131 5.512350 2.107078 16 O 2.530813 2.678210 3.294462 3.583202 2.315346 17 H 3.500164 3.498749 4.076080 2.628117 2.405950 18 C 7.392912 6.944861 7.542865 1.519263 4.919681 19 H 8.140502 7.703033 8.133490 2.158848 5.448096 20 H 7.557354 6.869576 7.654263 2.141285 5.001231 21 H 7.709522 7.411924 8.085433 2.156610 5.613349 22 O 5.178577 5.045059 5.617388 1.244292 3.407277 23 O 5.978553 5.606324 5.744359 1.274254 3.108460 24 H 5.815086 6.325388 5.786124 3.555513 4.265182 25 N 5.314187 5.633783 5.051333 3.319079 3.410908 26 H 5.484168 5.507651 5.226931 2.340102 3.059562 27 C 6.078350 6.321668 5.427845 4.459101 4.040118 28 H 6.141319 6.630304 5.509235 5.368132 4.649332 29 H 5.830060 5.833462 4.909381 4.584683 3.515501 30 H 7.106942 7.269522 6.463478 4.627119 4.838780 11 12 13 14 15 11 H 0.000000 12 C 2.061298 0.000000 13 H 2.255001 1.091505 0.000000 14 H 2.638725 1.099721 1.776064 0.000000 15 H 2.928721 1.093693 1.759412 1.773614 0.000000 16 O 2.509004 3.658815 4.382445 4.029882 4.083771 17 H 2.179129 3.825062 4.342346 4.234740 4.434754 18 C 3.983834 5.936491 5.663218 6.468387 6.767523 19 H 4.454608 6.276416 5.863145 6.723311 7.175137 20 H 4.151628 5.991462 5.649114 6.678894 6.701220 21 H 4.725234 6.752872 6.591308 7.249484 7.569957 22 O 2.687347 4.720328 4.893026 5.158749 5.497922 23 O 2.092744 3.864971 3.608276 4.220285 4.843804 24 H 3.667365 4.816670 5.027577 4.454798 5.844538 25 N 2.846111 3.836217 4.022891 3.488601 4.882522 26 H 2.244233 3.654937 3.656556 3.612271 4.722211 27 C 3.609310 3.923442 3.940375 3.311419 4.949267 28 H 4.387656 4.449524 4.637346 3.631714 5.378751 29 H 3.216070 3.085619 3.001925 2.468728 4.078253 30 H 4.256104 4.723485 4.530427 4.209427 5.771170 16 17 18 19 20 16 O 0.000000 17 H 0.988525 0.000000 18 C 4.924170 3.960361 0.000000 19 H 5.736312 4.775425 1.090086 0.000000 20 H 5.150059 4.260501 1.093770 1.768602 0.000000 21 H 5.182477 4.213064 1.090252 1.793009 1.767063 22 O 2.665967 1.680868 2.380045 3.233198 2.882781 23 O 3.860126 3.052378 2.380462 2.529777 2.896388 24 H 4.306645 3.807487 4.730740 4.772694 5.610622 25 N 3.896149 3.460846 4.628492 4.702231 5.368877 26 H 3.693988 3.064788 3.630044 3.717345 4.320391 27 C 5.068527 4.749396 5.651376 5.518072 6.328372 28 H 5.487807 5.307313 6.610313 6.513057 7.323947 29 H 4.997259 4.767520 5.802516 5.707562 6.314209 30 H 5.892962 5.439882 5.590961 5.252234 6.317534 21 22 23 24 25 21 H 0.000000 22 O 2.553872 0.000000 23 O 3.235911 2.232084 0.000000 24 H 5.060316 3.624353 3.094972 0.000000 25 N 5.143198 3.482645 2.601861 1.015626 0.000000 26 H 4.255005 2.753476 1.518351 1.706269 1.084404 27 C 6.298986 4.830903 3.450507 2.079629 1.475505 28 H 7.178612 5.578960 4.452913 2.444653 2.112405 29 H 6.576680 5.007598 3.453970 2.954416 2.091412 30 H 6.251229 5.208564 3.579040 2.427595 2.109076 26 27 28 29 30 26 H 0.000000 27 C 2.134113 0.000000 28 H 3.032424 1.089303 0.000000 29 H 2.426294 1.088665 1.776593 0.000000 30 H 2.487090 1.088239 1.783435 1.776719 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9723421 0.5837699 0.4635126 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 836.2118644947 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 836.1910009163 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.82D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000048 0.003048 -0.000893 Rot= 1.000000 -0.000035 -0.000191 -0.000530 Ang= -0.06 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13790208. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 2135. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1400 1020. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 2135. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1561 114. Error on total polarization charges = 0.00572 SCF Done: E(RwB97XD) = -649.915824632 A.U. after 14 cycles NFock= 14 Conv=0.47D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 -0.000139360 -0.000213086 0.000008119 2 8 -0.000066297 -0.000311951 -0.000052717 3 1 0.000347515 0.000076408 -0.000188703 4 1 -0.000462422 -0.000212279 0.000171145 5 6 -0.000102511 -0.000276629 0.000138427 6 1 -0.000222709 -0.000325286 0.000199850 7 1 0.000030651 -0.000265628 0.000131826 8 1 -0.000106843 -0.000346204 0.000235043 9 6 0.000049979 0.000563724 -0.000157866 10 7 -0.000080592 -0.000142177 -0.000007165 11 1 -0.000133882 -0.000077339 -0.000160831 12 6 -0.000039024 0.000069883 -0.000167699 13 1 -0.000076485 -0.000043303 -0.000083588 14 1 0.000224476 0.000129259 -0.000280747 15 1 -0.000213746 0.000260161 -0.000270484 16 8 -0.000094715 -0.000301584 0.000084096 17 1 -0.000293664 -0.000002953 -0.000253197 18 6 -0.000108882 0.000006966 0.000047173 19 1 0.000206915 -0.000216316 0.000124413 20 1 -0.000501086 0.000008250 0.000036239 21 1 -0.000125790 -0.000172629 0.000112098 22 8 -0.000075973 0.001107740 -0.000337339 23 8 0.000354183 0.000608031 0.000021457 24 1 0.000383333 0.000163401 0.000101794 25 7 0.000245595 0.000070890 -0.000025830 26 1 0.000283951 0.000011328 0.000132606 27 6 0.000180360 -0.000033365 0.000082213 28 1 0.000189785 0.000038513 0.000131817 29 1 0.000179140 -0.000130871 0.000049979 30 1 0.000168094 -0.000042954 0.000177869 ------------------------------------------------------------------- Cartesian Forces: Max 0.001107740 RMS 0.000237738 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: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 1.59850 # 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 6 0 -1.446750 -1.155068 -0.339349 2 8 0 -1.669942 0.093626 -1.111078 3 1 0 -0.356886 1.143497 -1.096153 4 1 0 -1.918484 -0.181830 -1.997620 5 6 0 -2.802387 -1.823420 -0.188243 6 1 0 -3.156108 -2.134519 -1.173046 7 1 0 -2.704814 -2.704806 0.445853 8 1 0 -3.530578 -1.137215 0.244841 9 6 0 2.555013 -0.639104 -0.084269 10 7 0 -0.858088 -0.809906 0.911742 11 1 0 0.097515 -0.480189 0.802419 12 6 0 -1.619686 0.030149 1.819948 13 1 0 -0.948934 0.378349 2.607443 14 1 0 -2.075127 0.908705 1.340222 15 1 0 -2.417600 -0.541201 2.302614 16 8 0 -0.630465 -1.972737 -1.077584 17 1 0 0.310051 -1.680003 -1.004479 18 6 0 4.009794 -0.952184 0.222021 19 1 0 4.532118 -0.055816 0.556948 20 1 0 4.052245 -1.691759 1.026790 21 1 0 4.499966 -1.377877 -0.653831 22 8 0 1.960511 -1.332099 -0.929658 23 8 0 2.030802 0.325148 0.563576 24 1 0 0.910054 2.003290 -1.774106 25 7 0 0.449768 1.776818 -0.897531 26 1 0 1.131934 1.189047 -0.288985 27 6 0 -0.013937 2.986907 -0.191980 28 1 0 -0.748037 3.514885 -0.799330 29 1 0 -0.474746 2.681419 0.745863 30 1 0 0.832798 3.637894 0.016963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.484795 0.000000 3 H 2.654045 1.681240 0.000000 4 H 1.979795 0.961044 2.237795 0.000000 5 C 1.518974 2.410212 3.950617 2.598066 0.000000 6 H 2.139224 2.679022 4.311258 2.454512 1.091667 7 H 2.144984 3.365444 4.764450 3.599206 1.090155 8 H 2.164241 2.610643 4.131856 2.922369 1.090276 9 C 4.042943 4.409249 3.561002 4.886941 5.487728 10 N 1.425092 2.359508 2.845809 3.159637 2.453055 11 H 2.035645 2.667328 2.539176 3.463162 3.345910 12 C 2.469253 2.932144 3.367173 3.835107 2.977807 13 H 3.358984 3.798463 3.827871 4.739245 4.012349 14 H 2.734040 2.614843 2.990553 3.514968 3.213973 15 H 2.880860 3.551802 4.316986 4.343994 2.827812 16 O 1.371093 2.313328 3.128275 2.390148 2.351695 17 H 1.950463 2.660356 2.902648 2.863079 3.220882 18 C 5.489095 5.927079 5.019696 6.376891 6.879911 19 H 6.144800 6.424188 5.298439 6.939163 7.581208 20 H 5.691513 6.364079 5.655617 6.861236 6.962732 21 H 5.959192 6.359414 5.490172 6.665793 7.330733 22 O 3.462547 3.904586 3.395089 4.184528 4.845235 23 O 3.885830 4.068608 3.020835 4.734302 5.342405 24 H 4.193838 3.277622 1.674515 3.581249 5.562454 25 N 3.536142 2.715125 1.044622 3.264218 4.903195 26 H 3.485258 3.118700 1.694160 3.755501 4.956207 27 C 4.385274 3.458059 2.081659 4.114430 5.560100 28 H 4.744286 3.556981 2.421691 4.058516 5.752503 29 H 4.103792 3.401970 2.402523 4.220104 5.155972 30 H 5.319378 4.483082 2.979327 5.120390 6.563736 6 7 8 9 10 6 H 0.000000 7 H 1.774747 0.000000 8 H 1.773485 1.783152 0.000000 9 C 6.003216 5.675732 6.114806 0.000000 10 N 3.373698 2.686651 2.773823 3.559560 0.000000 11 H 4.150341 3.595707 3.729026 2.617397 1.016780 12 C 4.000550 3.247402 2.737738 4.637031 1.452778 13 H 5.047596 4.154688 3.813622 4.534112 2.072585 14 H 4.092218 3.775428 2.739341 5.085576 2.149047 15 H 3.894133 2.865526 2.414205 5.516673 2.106848 16 O 2.532619 2.675764 3.295082 3.593400 2.315471 17 H 3.499894 3.499014 4.075028 2.640097 2.406973 18 C 7.395557 6.943180 7.542676 1.519282 4.918560 19 H 8.150013 7.707314 8.140879 2.158780 5.454251 20 H 7.549548 6.857230 7.643178 2.141083 4.990217 21 H 7.710873 7.408030 8.084255 2.157088 5.610913 22 O 5.184873 5.053872 5.618674 1.244330 3.407043 23 O 5.997487 5.623214 5.759258 1.274473 3.123340 24 H 5.832359 6.337323 5.801564 3.541707 4.272491 25 N 5.326988 5.642785 5.063572 3.306075 3.416884 26 H 5.496813 5.515679 5.237889 2.325769 3.065574 27 C 6.088081 6.327973 5.437459 4.445116 4.043090 28 H 6.152580 6.638073 5.520405 5.355099 4.652279 29 H 5.836538 5.837347 4.916411 4.571043 3.516222 30 H 7.116758 7.275197 6.472453 4.611831 4.841761 11 12 13 14 15 11 H 0.000000 12 C 2.060240 0.000000 13 H 2.256159 1.091467 0.000000 14 H 2.634128 1.099738 1.776356 0.000000 15 H 2.929182 1.093652 1.759396 1.773616 0.000000 16 O 2.508399 3.658662 4.382745 4.029336 4.082755 17 H 2.179360 3.824382 4.343713 4.229434 4.435518 18 C 3.983161 5.933750 5.661231 6.460615 6.768247 19 H 4.461621 6.280705 5.868131 6.723058 7.182029 20 H 4.142238 5.980374 5.638759 6.663734 6.694058 21 H 4.723144 6.749242 6.588684 7.241309 7.569235 22 O 2.682648 4.715280 4.888925 5.143923 5.499179 23 O 2.107893 3.871893 3.613731 4.219286 4.854183 24 H 3.669656 4.817686 5.029339 4.450670 5.845286 25 N 2.847454 3.836429 4.024541 3.483713 4.882207 26 H 2.246672 3.655414 3.657395 3.608067 4.723276 27 C 3.608601 3.920293 3.938980 3.303796 4.944506 28 H 4.386476 4.445647 4.635119 3.623676 5.372275 29 H 3.213478 3.081197 2.999078 2.461097 4.072276 30 H 4.256312 4.720302 4.528774 4.201847 5.766639 16 17 18 19 20 16 O 0.000000 17 H 0.987728 0.000000 18 C 4.925698 3.965113 0.000000 19 H 5.744436 4.785592 1.090173 0.000000 20 H 5.141509 4.257959 1.093813 1.768428 0.000000 21 H 5.182156 4.215403 1.090229 1.793005 1.767333 22 O 2.673099 1.688388 2.381230 3.232964 2.886589 23 O 3.880209 3.072525 2.380052 2.530170 2.892873 24 H 4.320548 3.810378 4.725223 4.774210 5.601051 25 N 3.906211 3.461296 4.623271 4.705278 5.358347 26 H 3.704702 3.069018 3.623269 3.718406 4.307961 27 C 5.075674 4.748176 5.646082 5.521383 6.317368 28 H 5.495930 5.305517 6.605666 6.516858 7.313451 29 H 5.001037 4.764620 5.795565 5.709363 6.300575 30 H 5.900708 5.440280 5.586069 5.255478 6.307915 21 22 23 24 25 21 H 0.000000 22 O 2.554800 0.000000 23 O 3.237151 2.231850 0.000000 24 H 5.057151 3.597412 3.088202 0.000000 25 N 5.139610 3.456695 2.596507 1.015646 0.000000 26 H 4.250394 2.730051 1.510346 1.708159 1.086809 27 C 6.296027 4.805874 3.440462 2.079515 1.475513 28 H 7.176477 5.553961 4.444534 2.446298 2.113116 29 H 6.571513 4.984594 3.444272 2.954281 2.091357 30 H 6.249483 5.183499 3.564868 2.426072 2.108700 26 27 28 29 30 26 H 0.000000 27 C 2.134181 0.000000 28 H 3.033853 1.089284 0.000000 29 H 2.424769 1.088677 1.776788 0.000000 30 H 2.485948 1.088302 1.783396 1.776460 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9733604 0.5830091 0.4632108 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 836.0478119010 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 836.0269475054 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.83D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000020 0.003306 -0.000772 Rot= 1.000000 -0.000076 -0.000195 -0.000563 Ang= -0.07 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13893312. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2142. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2145 1502. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2142. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2125 2066. Error on total polarization charges = 0.00571 SCF Done: E(RwB97XD) = -649.916037488 A.U. after 14 cycles NFock= 14 Conv=0.42D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 -0.000102845 -0.000190068 0.000023773 2 8 -0.000078621 -0.000287723 -0.000095520 3 1 0.000257134 0.000042628 -0.000155173 4 1 -0.000370557 -0.000172977 0.000206210 5 6 -0.000061013 -0.000244285 0.000119256 6 1 -0.000152009 -0.000282945 0.000170878 7 1 0.000045688 -0.000230832 0.000115967 8 1 -0.000060991 -0.000297899 0.000192013 9 6 -0.000001553 0.000478312 -0.000185587 10 7 -0.000066536 -0.000109858 0.000013624 11 1 -0.000113121 -0.000092725 -0.000110922 12 6 -0.000032773 0.000074815 -0.000151612 13 1 -0.000070980 -0.000019521 -0.000071805 14 1 0.000223999 0.000109128 -0.000254475 15 1 -0.000175039 0.000260405 -0.000254169 16 8 0.000026905 -0.000208768 0.000086331 17 1 -0.000272351 0.000009564 -0.000244153 18 6 -0.000150071 -0.000011516 0.000049273 19 1 0.000162104 -0.000250856 0.000102345 20 1 -0.000490284 0.000018214 0.000010132 21 1 -0.000166277 -0.000179826 0.000099174 22 8 -0.000012634 0.001145835 -0.000252113 23 8 0.000331410 0.000480058 0.000024246 24 1 0.000292574 0.000101540 0.000086312 25 7 0.000192912 0.000051031 -0.000027844 26 1 0.000225103 0.000011478 0.000124283 27 6 0.000152763 -0.000045559 0.000070162 28 1 0.000169152 0.000031925 0.000116133 29 1 0.000146835 -0.000119418 0.000036975 30 1 0.000151075 -0.000070160 0.000156286 ------------------------------------------------------------------- Cartesian Forces: Max 0.001145835 RMS 0.000216297 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: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 1.69842 # 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 6 0 -1.448875 -1.159628 -0.339048 2 8 0 -1.671000 0.087340 -1.110603 3 1 0 -0.350532 1.144363 -1.099653 4 1 0 -1.928396 -0.187255 -1.994819 5 6 0 -2.803527 -1.829877 -0.185212 6 1 0 -3.159560 -2.141957 -1.168884 7 1 0 -2.703339 -2.710960 0.448928 8 1 0 -3.531859 -1.144919 0.249626 9 6 0 2.556105 -0.624662 -0.087348 10 7 0 -0.859440 -0.813033 0.911922 11 1 0 0.095348 -0.482443 0.799981 12 6 0 -1.620118 0.032353 1.816136 13 1 0 -0.950621 0.378110 2.605717 14 1 0 -2.069427 0.912295 1.333218 15 1 0 -2.422633 -0.534494 2.296330 16 8 0 -0.632104 -1.979166 -1.075620 17 1 0 0.305511 -1.677962 -1.010436 18 6 0 4.006643 -0.952810 0.222846 19 1 0 4.536954 -0.061835 0.559805 20 1 0 4.038949 -1.692557 1.027937 21 1 0 4.495342 -1.383166 -0.651495 22 8 0 1.957739 -1.304639 -0.940615 23 8 0 2.038228 0.339457 0.566048 24 1 0 0.917375 2.005596 -1.772296 25 7 0 0.454370 1.777169 -0.897662 26 1 0 1.137109 1.189071 -0.286032 27 6 0 -0.010164 2.985768 -0.190181 28 1 0 -0.743672 3.515758 -0.796453 29 1 0 -0.471206 2.678250 0.746888 30 1 0 0.836798 3.635833 0.020974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.483093 0.000000 3 H 2.663315 1.691465 0.000000 4 H 1.979148 0.960985 2.250374 0.000000 5 C 1.519205 2.411366 3.962258 2.595908 0.000000 6 H 2.140104 2.681226 4.323810 2.453323 1.091679 7 H 2.145045 3.365760 4.774653 3.597433 1.090173 8 H 2.164619 2.613709 4.145142 2.919888 1.090284 9 C 4.048383 4.407087 3.550035 4.892905 5.494341 10 N 1.425654 2.357946 2.852511 3.159653 2.452989 11 H 2.034844 2.663638 2.540456 3.463175 3.345095 12 C 2.468797 2.927698 3.369011 3.829705 2.978885 13 H 3.359246 3.796647 3.831059 4.737152 4.012201 14 H 2.733939 2.609896 2.987861 3.507810 3.219324 15 H 2.878231 3.543843 4.317969 4.333452 2.825093 16 O 1.371603 2.313217 3.136286 2.395045 2.351636 17 H 1.948667 2.651965 2.898943 2.860342 3.220278 18 C 5.488276 5.924156 5.013194 6.381911 6.878530 19 H 6.151686 6.430491 5.300589 6.952883 7.587074 20 H 5.680570 6.351764 5.642898 6.856544 6.950545 21 H 5.956619 6.355859 5.483771 6.670767 7.327378 22 O 3.462359 3.890276 3.369127 4.178748 4.849347 23 O 3.902094 4.078369 3.021359 4.750744 5.358451 24 H 4.203805 3.288956 1.673846 3.599517 5.574478 25 N 3.543892 2.723613 1.043605 3.277238 4.912460 26 H 3.493782 3.127173 1.696188 3.769820 4.965162 27 C 4.390485 3.465031 2.081769 4.123640 5.567167 28 H 4.750344 3.565485 2.422809 4.068410 5.761288 29 H 4.106629 3.406258 2.403556 4.225101 5.160596 30 H 5.324506 4.490136 2.978755 5.130859 6.570272 6 7 8 9 10 6 H 0.000000 7 H 1.774603 0.000000 8 H 1.773375 1.782877 0.000000 9 C 6.011716 5.683483 6.119438 0.000000 10 N 3.374367 2.686346 2.773195 3.563701 0.000000 11 H 4.150282 3.594742 3.728055 2.619715 1.016582 12 C 4.000981 3.250906 2.737641 4.636351 1.452898 13 H 5.047550 4.155251 3.812292 4.533792 2.072698 14 H 4.096018 3.783093 2.746818 5.076986 2.149027 15 H 3.890335 2.868570 2.406657 5.520677 2.106595 16 O 2.534410 2.673908 3.295576 3.602227 2.315572 17 H 3.499588 3.500001 4.073978 2.650793 2.408459 18 C 7.396313 6.940177 7.540996 1.519198 4.916617 19 H 8.157917 7.710512 8.147087 2.158552 5.459794 20 H 7.539664 6.843307 7.630387 2.140815 4.978076 21 H 7.709798 7.402363 8.081135 2.157367 5.607407 22 O 5.190372 5.063024 5.619419 1.244377 3.407355 23 O 6.015348 5.639257 5.773159 1.274617 3.137569 24 H 5.847025 6.347385 5.814601 3.527427 4.278640 25 N 5.337940 5.650463 5.073942 3.292824 3.421964 26 H 5.507862 5.522631 5.247256 2.311417 3.070785 27 C 6.096731 6.333590 5.445947 4.430747 4.045589 28 H 6.163195 6.645547 5.530839 5.341764 4.655146 29 H 5.842245 5.840786 4.922549 4.557388 3.516677 30 H 7.125272 7.279938 6.480203 4.595603 4.843905 11 12 13 14 15 11 H 0.000000 12 C 2.059225 0.000000 13 H 2.257274 1.091427 0.000000 14 H 2.629807 1.099721 1.776608 0.000000 15 H 2.929504 1.093587 1.759371 1.773567 0.000000 16 O 2.507438 3.658501 4.382972 4.028517 4.082048 17 H 2.179689 3.823968 4.345327 4.224036 4.436777 18 C 3.981527 5.930393 5.658965 6.452144 6.768302 19 H 4.467938 6.284646 5.873056 6.722453 7.188517 20 H 4.131384 5.968385 5.627865 6.647610 6.685954 21 H 4.719962 6.744757 6.585593 7.232180 7.567582 22 O 2.678467 4.710444 4.885353 5.128663 5.500781 23 O 2.122505 3.878212 3.618696 4.217763 4.863841 24 H 3.671876 4.817613 5.030419 4.445279 5.844778 25 N 2.848989 3.835698 4.025548 3.477698 4.880832 26 H 2.249144 3.655052 3.657662 3.602839 4.723456 27 C 3.608330 3.916621 3.937181 3.295543 4.939129 28 H 4.386134 4.441609 4.632756 3.615404 5.365516 29 H 3.211508 3.076371 2.995953 2.452894 4.065780 30 H 4.256383 4.716366 4.526425 4.193541 5.761316 16 17 18 19 20 16 O 0.000000 17 H 0.986962 0.000000 18 C 4.925179 3.968023 0.000000 19 H 5.750646 4.794021 1.090233 0.000000 20 H 5.130871 4.253674 1.093820 1.768166 0.000000 21 H 5.179363 4.215499 1.090186 1.793012 1.767628 22 O 2.679645 1.695318 2.382316 3.232363 2.890867 23 O 3.898943 3.091536 2.379579 2.530752 2.888825 24 H 4.331809 3.810959 4.719781 4.776434 5.591232 25 N 3.914351 3.460175 4.618112 4.708889 5.347536 26 H 3.713662 3.071839 3.616743 3.720101 4.295459 27 C 5.081474 4.745824 5.640720 5.525093 6.306018 28 H 5.503142 5.302953 6.600952 6.521014 7.302631 29 H 5.003893 4.761099 5.788812 5.711807 6.286847 30 H 5.906640 5.438979 5.580709 5.258730 6.297578 21 22 23 24 25 21 H 0.000000 22 O 2.555227 0.000000 23 O 3.238403 2.231494 0.000000 24 H 5.053885 3.568151 3.082237 0.000000 25 N 5.135929 3.429213 2.591923 1.015646 0.000000 26 H 4.245903 2.705642 1.503296 1.709964 1.089074 27 C 6.292851 4.779475 3.430853 2.079460 1.475477 28 H 7.174102 5.527624 4.436695 2.447843 2.113822 29 H 6.566367 4.960932 3.435100 2.954134 2.091216 30 H 6.247200 5.156493 3.550582 2.424867 2.108263 26 27 28 29 30 26 H 0.000000 27 C 2.133904 0.000000 28 H 3.035019 1.089261 0.000000 29 H 2.423068 1.088681 1.776952 0.000000 30 H 2.484167 1.088354 1.783393 1.776173 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9745755 0.5823710 0.4630746 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 835.9608306596 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 835.9399604972 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.83D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000038 0.003561 -0.000691 Rot= 1.000000 -0.000111 -0.000202 -0.000586 Ang= -0.07 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13815948. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2137. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2135 1317. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 2137. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-15 for 1737 569. Error on total polarization charges = 0.00571 SCF Done: E(RwB97XD) = -649.916229505 A.U. after 14 cycles NFock= 14 Conv=0.42D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 -0.000074419 -0.000160313 0.000025463 2 8 -0.000048194 -0.000228124 -0.000056580 3 1 0.000179337 0.000004094 -0.000113450 4 1 -0.000308319 -0.000162362 0.000164826 5 6 -0.000027409 -0.000221757 0.000101757 6 1 -0.000096904 -0.000255455 0.000140745 7 1 0.000061185 -0.000208176 0.000101558 8 1 -0.000032607 -0.000265870 0.000155893 9 6 -0.000035583 0.000415638 -0.000202384 10 7 -0.000060660 -0.000089248 0.000025448 11 1 -0.000078535 -0.000090680 -0.000073574 12 6 -0.000027142 0.000079799 -0.000134114 13 1 -0.000062566 0.000001004 -0.000060926 14 1 0.000209582 0.000098101 -0.000227808 15 1 -0.000150235 0.000252736 -0.000227342 16 8 0.000084351 -0.000156762 0.000081975 17 1 -0.000223222 0.000040897 -0.000224380 18 6 -0.000168193 -0.000031307 0.000039599 19 1 0.000132667 -0.000269015 0.000084070 20 1 -0.000479808 0.000011352 -0.000001439 21 1 -0.000188395 -0.000189661 0.000085788 22 8 0.000017912 0.001132682 -0.000198556 23 8 0.000298564 0.000391924 0.000027201 24 1 0.000228720 0.000055200 0.000068240 25 7 0.000148712 0.000023459 -0.000009586 26 1 0.000171676 0.000019726 0.000110568 27 6 0.000127703 -0.000044919 0.000058814 28 1 0.000150522 0.000027260 0.000096131 29 1 0.000117503 -0.000098813 0.000027611 30 1 0.000133759 -0.000081412 0.000134451 ------------------------------------------------------------------- Cartesian Forces: Max 0.001132682 RMS 0.000197326 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: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 1.79834 # 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 6 0 -1.450330 -1.163930 -0.338561 2 8 0 -1.671933 0.081420 -1.109982 3 1 0 -0.345294 1.144615 -1.102275 4 1 0 -1.937281 -0.192474 -1.992017 5 6 0 -2.803871 -1.836329 -0.182445 6 1 0 -3.161793 -2.149394 -1.165127 7 1 0 -2.701200 -2.717060 0.451810 8 1 0 -3.532505 -1.152610 0.253852 9 6 0 2.556949 -0.610099 -0.090487 10 7 0 -0.860558 -0.815850 0.912420 11 1 0 0.093628 -0.484872 0.798350 12 6 0 -1.620424 0.034857 1.812494 13 1 0 -0.952271 0.378422 2.604117 14 1 0 -2.063677 0.915995 1.326256 15 1 0 -2.427475 -0.527449 2.290264 16 8 0 -0.632643 -1.984747 -1.073531 17 1 0 0.301976 -1.674886 -1.016389 18 6 0 4.002879 -0.954058 0.223488 19 1 0 4.541586 -0.068817 0.562447 20 1 0 4.024647 -1.693810 1.028941 21 1 0 4.489733 -1.389355 -0.649371 22 8 0 1.954836 -1.276019 -0.952306 23 8 0 2.045468 0.353301 0.569135 24 1 0 0.923490 2.006808 -1.770594 25 7 0 0.458133 1.777065 -0.897556 26 1 0 1.141578 1.189171 -0.282885 27 6 0 -0.006741 2.984566 -0.188574 28 1 0 -0.739437 3.516660 -0.793932 29 1 0 -0.468174 2.675485 0.747783 30 1 0 0.840704 3.633394 0.024675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.481585 0.000000 3 H 2.670907 1.700121 0.000000 4 H 1.978576 0.960944 2.261387 0.000000 5 C 1.519396 2.412337 3.971991 2.593798 0.000000 6 H 2.140900 2.683142 4.334410 2.452083 1.091687 7 H 2.145129 3.366018 4.783096 3.595748 1.090188 8 H 2.164840 2.616219 4.156277 2.917281 1.090292 9 C 4.052969 4.404658 3.539175 4.897789 5.500044 10 N 1.426164 2.356593 2.857957 3.159697 2.452870 11 H 2.034082 2.660756 2.541703 3.463558 3.344233 12 C 2.468412 2.923301 3.369480 3.824445 2.980213 13 H 3.359504 3.794820 3.833121 4.735041 4.012290 14 H 2.733842 2.604848 2.983767 3.500802 3.224803 15 H 2.875872 3.535992 4.317476 4.323243 2.822965 16 O 1.372055 2.313114 3.142659 2.399571 2.351657 17 H 1.947076 2.643801 2.894118 2.857213 3.219908 18 C 5.486113 5.920629 5.006864 6.385450 6.875684 19 H 6.157446 6.436412 5.303331 6.965364 7.591751 20 H 5.667999 6.338569 5.629843 6.850167 6.936600 21 H 5.952459 6.351493 5.477556 6.673959 7.322189 22 O 3.461849 3.875687 3.342538 4.171767 4.853032 23 O 3.917462 4.088083 3.022505 4.766514 5.373587 24 H 4.211807 3.298446 1.673273 3.615229 5.584365 25 N 3.550234 2.730846 1.042784 3.288607 4.920231 26 H 3.501168 3.134812 1.698286 3.782783 4.972958 27 C 4.395050 3.471328 2.082040 4.131946 5.573599 28 H 4.756117 3.573557 2.424257 4.077734 5.769774 29 H 4.109243 3.410206 2.404449 4.229653 5.165005 30 H 5.328704 4.496366 2.978360 5.140186 6.575993 6 7 8 9 10 6 H 0.000000 7 H 1.774507 0.000000 8 H 1.773276 1.782628 0.000000 9 C 6.018994 5.690475 6.123262 0.000000 10 N 3.374940 2.686024 2.772440 3.567564 0.000000 11 H 4.150137 3.593580 3.727089 2.621767 1.016380 12 C 4.001624 3.254625 2.737790 4.635488 1.453008 13 H 5.047676 4.156102 3.811222 4.533508 2.072809 14 H 4.099933 3.790802 2.754384 5.068166 2.148963 15 H 3.887114 2.872148 2.399769 5.524427 2.106386 16 O 2.536157 2.672429 3.295997 3.609645 2.315657 17 H 3.499282 3.501543 4.073025 2.660070 2.410338 18 C 7.395242 6.935776 7.538061 1.519079 4.913934 19 H 8.164273 7.712547 8.152348 2.158261 5.464768 20 H 7.527709 6.827675 7.616050 2.140487 4.964838 21 H 7.706458 7.394925 8.076395 2.157601 5.603009 22 O 5.194994 5.072160 5.619694 1.244476 3.408137 23 O 6.032140 5.654356 5.786273 1.274698 3.151150 24 H 5.859193 6.355501 5.825478 3.512713 4.283549 25 N 5.347199 5.656796 5.082709 3.279473 3.426101 26 H 5.517551 5.528596 5.255386 2.297317 3.075291 27 C 6.104552 6.338671 5.453713 4.416305 4.047760 28 H 6.173310 6.652793 5.540863 5.328333 4.657999 29 H 5.847586 5.844104 4.928327 4.544131 3.517172 30 H 7.132758 7.283941 6.487165 4.578864 4.845426 11 12 13 14 15 11 H 0.000000 12 C 2.058296 0.000000 13 H 2.258313 1.091390 0.000000 14 H 2.625848 1.099683 1.776833 0.000000 15 H 2.929775 1.093519 1.759356 1.773469 0.000000 16 O 2.506199 3.658368 4.383130 4.027548 4.081698 17 H 2.180096 3.823796 4.347099 4.218644 4.438521 18 C 3.979051 5.926587 5.656538 6.443314 6.767793 19 H 4.473598 6.288380 5.878002 6.721812 7.194686 20 H 4.119177 5.955592 5.616498 6.630774 6.676917 21 H 4.715901 6.739672 6.582221 7.222528 7.565190 22 O 2.674846 4.705847 4.882273 5.113238 5.502660 23 O 2.136529 3.884085 3.623289 4.216032 4.872908 24 H 3.673774 4.816493 5.030728 4.438865 5.843115 25 N 2.850495 3.834066 4.025812 3.470779 4.878496 26 H 2.251598 3.654000 3.657363 3.596891 4.722926 27 C 3.608476 3.912676 3.935116 3.287048 4.933442 28 H 4.386527 4.437628 4.630396 3.607252 5.358783 29 H 3.210302 3.071516 2.992796 2.444600 4.059175 30 H 4.256385 4.711996 4.523618 4.184949 5.755563 16 17 18 19 20 16 O 0.000000 17 H 0.986302 0.000000 18 C 4.922667 3.969077 0.000000 19 H 5.754985 4.800674 1.090297 0.000000 20 H 5.118143 4.247589 1.093829 1.767892 0.000000 21 H 5.174277 4.213495 1.090134 1.793046 1.767973 22 O 2.685524 1.701513 2.383408 3.231577 2.895515 23 O 3.916262 3.109211 2.379100 2.531567 2.884309 24 H 4.340502 3.809196 4.714417 4.779322 5.581142 25 N 3.920714 3.457524 4.613133 4.713118 5.336515 26 H 3.721121 3.073399 3.610663 3.722522 4.283055 27 C 5.086156 4.742476 5.635566 5.529417 6.294572 28 H 5.509543 5.299639 6.596364 6.525689 7.291664 29 H 5.006197 4.757222 5.782628 5.715176 6.273375 30 H 5.911034 5.436164 5.575266 5.262328 6.286903 21 22 23 24 25 21 H 0.000000 22 O 2.555449 0.000000 23 O 3.239759 2.231071 0.000000 24 H 5.050659 3.536979 3.076890 0.000000 25 N 5.132408 3.400653 2.588034 1.015645 0.000000 26 H 4.241845 2.680797 1.497209 1.711540 1.091117 27 C 6.289817 4.752226 3.421877 2.079454 1.475406 28 H 7.171757 5.500359 4.429502 2.449255 2.114498 29 H 6.561692 4.937171 3.426784 2.953994 2.091015 30 H 6.244819 5.128169 3.536510 2.423970 2.107801 26 27 28 29 30 26 H 0.000000 27 C 2.133301 0.000000 28 H 3.035884 1.089232 0.000000 29 H 2.421303 1.088676 1.777088 0.000000 30 H 2.481802 1.088400 1.783421 1.775847 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9758968 0.5818751 0.4630866 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 835.9405317553 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 835.9196515463 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.83D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000121 0.003775 -0.000612 Rot= 1.000000 -0.000143 -0.000208 -0.000600 Ang= -0.07 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13777347. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2117. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2138 1550. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2117. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 1734 474. Error on total polarization charges = 0.00571 SCF Done: E(RwB97XD) = -649.916403139 A.U. after 14 cycles NFock= 14 Conv=0.43D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 -0.000049899 -0.000133099 0.000028741 2 8 -0.000031336 -0.000186079 -0.000032421 3 1 0.000128033 -0.000016015 -0.000069617 4 1 -0.000248220 -0.000145505 0.000135599 5 6 0.000000207 -0.000202694 0.000085155 6 1 -0.000049569 -0.000233415 0.000113295 7 1 0.000077431 -0.000188673 0.000085513 8 1 -0.000011378 -0.000243237 0.000124586 9 6 -0.000063467 0.000352983 -0.000219390 10 7 -0.000053627 -0.000070437 0.000033404 11 1 -0.000030523 -0.000073592 -0.000044626 12 6 -0.000022953 0.000080242 -0.000117327 13 1 -0.000055680 0.000018978 -0.000051071 14 1 0.000190609 0.000091535 -0.000202975 15 1 -0.000128642 0.000238245 -0.000198826 16 8 0.000138150 -0.000109417 0.000077881 17 1 -0.000191581 0.000062736 -0.000202495 18 6 -0.000182142 -0.000050170 0.000030078 19 1 0.000106001 -0.000287811 0.000065148 20 1 -0.000466112 0.000005932 -0.000015422 21 1 -0.000203475 -0.000198770 0.000073671 22 8 0.000050177 0.001100229 -0.000139626 23 8 0.000248494 0.000305517 0.000025255 24 1 0.000173791 0.000017226 0.000054648 25 7 0.000108778 -0.000000878 0.000008986 26 1 0.000126715 0.000031471 0.000099444 27 6 0.000104411 -0.000036186 0.000046758 28 1 0.000132021 0.000026258 0.000073412 29 1 0.000087250 -0.000074631 0.000022904 30 1 0.000116537 -0.000080745 0.000109321 ------------------------------------------------------------------- Cartesian Forces: Max 0.001100229 RMS 0.000180849 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: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 1.89826 # 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 6 0 -1.451070 -1.167930 -0.337880 2 8 0 -1.672742 0.075884 -1.109216 3 1 0 -0.341076 1.144379 -1.103862 4 1 0 -1.945059 -0.197465 -1.989248 5 6 0 -2.803340 -1.842843 -0.179912 6 1 0 -3.162707 -2.156920 -1.161753 7 1 0 -2.698224 -2.723207 0.454473 8 1 0 -3.532551 -1.160490 0.257581 9 6 0 2.557427 -0.595674 -0.093697 10 7 0 -0.861295 -0.818225 0.913182 11 1 0 0.092499 -0.487155 0.797418 12 6 0 -1.620576 0.037655 1.809011 13 1 0 -0.953907 0.379319 2.602659 14 1 0 -2.057948 0.919796 1.319376 15 1 0 -2.432045 -0.520186 2.284385 16 8 0 -0.632073 -1.989454 -1.071344 17 1 0 0.299447 -1.670838 -1.022274 18 6 0 3.998423 -0.955988 0.223911 19 1 0 4.545943 -0.076840 0.564829 20 1 0 4.009291 -1.695565 1.029761 21 1 0 4.483078 -1.396516 -0.647477 22 8 0 1.951863 -1.246669 -0.964660 23 8 0 2.052114 0.366277 0.572820 24 1 0 0.928440 2.007013 -1.768930 25 7 0 0.461101 1.776666 -0.897113 26 1 0 1.145347 1.189520 -0.279480 27 6 0 -0.003705 2.983513 -0.187180 28 1 0 -0.735372 3.517684 -0.791891 29 1 0 -0.465717 2.673392 0.748543 30 1 0 0.844437 3.630869 0.027966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.480260 0.000000 3 H 2.676862 1.707350 0.000000 4 H 1.978090 0.960902 2.270950 0.000000 5 C 1.519571 2.413166 3.979940 2.591835 0.000000 6 H 2.141628 2.684804 4.343217 2.450893 1.091696 7 H 2.145251 3.366250 4.789861 3.594217 1.090199 8 H 2.164992 2.618328 4.165508 2.914753 1.090300 9 C 4.056495 4.401885 3.528390 4.901435 5.504606 10 N 1.426634 2.355412 2.861976 3.159744 2.452802 11 H 2.033460 2.658635 2.542589 3.464256 3.343493 12 C 2.468058 2.918943 3.368499 3.819337 2.981781 13 H 3.359750 3.792995 3.833951 4.732935 4.012619 14 H 2.733752 2.599736 2.978283 3.493996 3.230425 15 H 2.873701 3.528224 4.315455 4.313379 2.821355 16 O 1.372452 2.313016 3.147483 2.403685 2.351711 17 H 1.945668 2.635930 2.888317 2.853712 3.219697 18 C 5.482473 5.916426 5.000578 6.387363 6.871213 19 H 6.161942 6.441878 5.306492 6.976458 7.595089 20 H 5.653705 6.324456 5.616344 6.842003 6.920762 21 H 5.946614 6.346281 5.471462 6.675254 7.315033 22 O 3.461070 3.861062 3.315729 4.163726 4.856255 23 O 3.931343 4.097331 3.023915 4.781149 5.387230 24 H 4.217847 3.306150 1.672759 3.628397 5.592187 25 N 3.555247 2.736957 1.042123 3.298418 4.926641 26 H 3.507473 3.141699 1.700323 3.794423 4.979686 27 C 4.399097 3.477088 2.082436 4.139436 5.579581 28 H 4.761652 3.581249 2.425978 4.086483 5.778084 29 H 4.111811 3.413975 2.405165 4.233884 5.169418 30 H 5.332135 4.501921 2.978105 5.148454 6.581110 6 7 8 9 10 6 H 0.000000 7 H 1.774433 0.000000 8 H 1.773180 1.782400 0.000000 9 C 6.024796 5.696380 6.126193 0.000000 10 N 3.375494 2.685829 2.771744 3.570853 0.000000 11 H 4.150040 3.592446 3.726364 2.623305 1.016234 12 C 4.002471 3.258597 2.738273 4.634340 1.453117 13 H 5.047981 4.157284 3.810487 4.533256 2.072926 14 H 4.103983 3.798615 2.762146 5.059161 2.148880 15 H 3.884409 2.876235 2.393541 5.527730 2.106248 16 O 2.537780 2.671233 3.296360 3.615429 2.315742 17 H 3.498892 3.503469 4.072185 2.667715 2.412522 18 C 7.392164 6.929741 7.533826 1.518938 4.910289 19 H 8.168911 7.713196 8.156639 2.158018 5.468933 20 H 7.513530 6.810122 7.600128 2.140053 4.950346 21 H 7.700696 7.385492 8.070015 2.157812 5.597535 22 O 5.198676 5.081084 5.619617 1.244620 3.409357 23 O 6.047282 5.667859 5.798178 1.274729 3.163359 24 H 5.868943 6.361697 5.834403 3.497711 4.287055 25 N 5.354916 5.661887 5.090133 3.266199 3.429191 26 H 5.525976 5.533639 5.262482 2.283725 3.078976 27 C 6.111722 6.343406 5.461074 4.402126 4.049625 28 H 6.183032 6.659949 5.550758 5.315045 4.660819 29 H 5.852769 5.847550 4.934082 4.531617 3.517808 30 H 7.139408 7.287430 6.493679 4.562105 4.846397 11 12 13 14 15 11 H 0.000000 12 C 2.057516 0.000000 13 H 2.259345 1.091356 0.000000 14 H 2.622284 1.099640 1.777031 0.000000 15 H 2.930100 1.093458 1.759347 1.773342 0.000000 16 O 2.504830 3.658244 4.383259 4.026461 4.081613 17 H 2.180644 3.823822 4.349044 4.213314 4.440613 18 C 3.975545 5.922248 5.653942 6.434146 6.766565 19 H 4.478350 6.291824 5.882957 6.721160 7.200399 20 H 4.105545 5.941943 5.604684 6.613273 6.666814 21 H 4.710822 6.733927 6.578585 7.212408 7.561924 22 O 2.671893 4.701602 4.879867 5.097938 5.504791 23 O 2.149158 3.889063 3.627200 4.213827 4.880876 24 H 3.675026 4.814303 5.030249 4.431499 5.840288 25 N 2.851699 3.831532 4.025324 3.463041 4.875218 26 H 2.253761 3.652248 3.656504 3.590291 4.721678 27 C 3.608909 3.908596 3.932927 3.278498 4.927614 28 H 4.387483 4.433833 4.628181 3.599399 5.352249 29 H 3.209837 3.066822 2.989791 2.436421 4.052678 30 H 4.256241 4.707398 4.520582 4.176302 5.749611 16 17 18 19 20 16 O 0.000000 17 H 0.985726 0.000000 18 C 4.918052 3.968175 0.000000 19 H 5.757344 4.805460 1.090369 0.000000 20 H 5.103261 4.239622 1.093840 1.767605 0.000000 21 H 5.166818 4.209334 1.090079 1.793093 1.768341 22 O 2.690695 1.706961 2.384451 3.230648 2.900384 23 O 3.931616 3.125060 2.378706 2.532904 2.879328 24 H 4.346674 3.805222 4.709096 4.782803 5.570762 25 N 3.925435 3.453560 4.608333 4.717911 5.325305 26 H 3.727217 3.073912 3.605086 3.725664 4.270831 27 C 5.089891 4.738382 5.630780 5.534489 6.283219 28 H 5.515191 5.295723 6.591995 6.530970 7.280673 29 H 5.008172 4.753272 5.777212 5.719638 6.260396 30 H 5.914101 5.432137 5.570034 5.266543 6.276208 21 22 23 24 25 21 H 0.000000 22 O 2.555408 0.000000 23 O 3.241319 2.230580 0.000000 24 H 5.047487 3.504382 3.072206 0.000000 25 N 5.129103 3.371570 2.584805 1.015643 0.000000 26 H 4.238331 2.656117 1.492102 1.712835 1.092888 27 C 6.287109 4.724739 3.413783 2.079514 1.475307 28 H 7.169549 5.472672 4.423107 2.450510 2.115127 29 H 6.557712 4.913922 3.419522 2.953879 2.090763 30 H 6.242638 5.099223 3.523196 2.423385 2.107317 26 27 28 29 30 26 H 0.000000 27 C 2.132428 0.000000 28 H 3.036448 1.089197 0.000000 29 H 2.419552 1.088672 1.777210 0.000000 30 H 2.478962 1.088440 1.783471 1.775527 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9772287 0.5815694 0.4632510 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 835.9872150737 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 835.9663207790 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.84D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000181 0.003910 -0.000528 Rot= 1.000000 -0.000176 -0.000213 -0.000605 Ang= -0.08 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13764492. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2123. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1500 992. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2123. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 1443 509. Error on total polarization charges = 0.00571 SCF Done: E(RwB97XD) = -649.916559706 A.U. after 14 cycles NFock= 14 Conv=0.44D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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= 2.2705, EpsInf= 2.2374) 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845792829. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 1.18D-01 7.14D-02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 2.73D-02 6.02D-02. 87 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 5.73D-04 3.38D-03. 87 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 5.16D-06 2.62D-04. 87 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.40D-08 1.92D-05. 87 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.85D-10 1.68D-06. 82 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 8.55D-13 1.39D-07. 14 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 4.17D-15 8.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 618 with 93 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. D2PCM: C-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 6 -0.000026339 -0.000107477 0.000029314 2 8 -0.000021426 -0.000153505 -0.000006408 3 1 0.000093072 -0.000022110 -0.000029943 4 1 -0.000195361 -0.000130894 0.000102940 5 6 0.000026514 -0.000184444 0.000072255 6 1 -0.000006321 -0.000213300 0.000090072 7 1 0.000095535 -0.000170824 0.000070520 8 1 0.000007163 -0.000225606 0.000099115 9 6 -0.000092860 0.000281015 -0.000234170 10 7 -0.000038403 -0.000049815 0.000036143 11 1 -0.000002674 -0.000055169 -0.000020489 12 6 -0.000015438 0.000080595 -0.000101249 13 1 -0.000049473 0.000034144 -0.000042087 14 1 0.000171534 0.000087807 -0.000179113 15 1 -0.000106258 0.000218629 -0.000173929 16 8 0.000178849 -0.000069056 0.000073550 17 1 -0.000163525 0.000076674 -0.000180409 18 6 -0.000192304 -0.000067576 0.000021834 19 1 0.000074618 -0.000303638 0.000045964 20 1 -0.000447228 0.000002278 -0.000028255 21 1 -0.000214948 -0.000203412 0.000063218 22 8 0.000086766 0.001054179 -0.000082729 23 8 0.000198966 0.000219933 0.000022011 24 1 0.000126745 -0.000010521 0.000044303 25 7 0.000078492 -0.000016727 0.000028268 26 1 0.000084701 0.000041343 0.000090270 27 6 0.000081600 -0.000022462 0.000035615 28 1 0.000112911 0.000028371 0.000049657 29 1 0.000057084 -0.000048126 0.000019594 30 1 0.000098009 -0.000070307 0.000084140 ------------------------------------------------------------------- Cartesian Forces: Max 0.001054179 RMS 0.000166434 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: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 1.99816 # 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 6 0 -1.450976 -1.171552 -0.337006 2 8 0 -1.673352 0.070736 -1.108363 3 1 0 -0.337803 1.143804 -1.104308 4 1 0 -1.951620 -0.202279 -1.986607 5 6 0 -2.801783 -1.849407 -0.177590 6 1 0 -3.162140 -2.164532 -1.158748 7 1 0 -2.694199 -2.729392 0.456914 8 1 0 -3.531891 -1.168613 0.260855 9 6 0 2.557402 -0.581832 -0.096966 10 7 0 -0.861541 -0.819986 0.914171 11 1 0 0.092051 -0.489038 0.797172 12 6 0 -1.620514 0.040771 1.805712 13 1 0 -0.955492 0.380826 2.601385 14 1 0 -2.052264 0.923738 1.312711 15 1 0 -2.436201 -0.512815 2.278679 16 8 0 -0.630238 -1.993261 -1.069000 17 1 0 0.297997 -1.665867 -1.028073 18 6 0 3.993100 -0.958773 0.224072 19 1 0 4.549644 -0.086042 0.566865 20 1 0 3.992939 -1.697842 1.030369 21 1 0 4.475258 -1.404685 -0.645857 22 8 0 1.949039 -1.216808 -0.977759 23 8 0 2.057702 0.377632 0.577226 24 1 0 0.932286 2.006307 -1.767209 25 7 0 0.463311 1.776130 -0.896214 26 1 0 1.148281 1.190250 -0.275765 27 6 0 -0.001175 2.982822 -0.186031 28 1 0 -0.731593 3.518877 -0.790515 29 1 0 -0.464023 2.672228 0.749131 30 1 0 0.847794 3.628601 0.030747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.479095 0.000000 3 H 2.681190 1.713237 0.000000 4 H 1.977705 0.960876 2.279209 0.000000 5 C 1.519731 2.413845 3.986141 2.590049 0.000000 6 H 2.142277 2.686159 4.350279 2.449724 1.091710 7 H 2.145409 3.366443 4.794963 3.592843 1.090203 8 H 2.165099 2.620097 4.172905 2.912412 1.090308 9 C 4.058631 4.398641 3.517780 4.903681 5.507641 10 N 1.427052 2.354372 2.864443 3.159802 2.452792 11 H 2.033008 2.657265 2.542946 3.465292 3.342910 12 C 2.467734 2.914708 3.366043 3.814497 2.983564 13 H 3.359989 3.791267 3.833515 4.730957 4.013158 14 H 2.733743 2.594761 2.971496 3.487627 3.236218 15 H 2.871657 3.520586 4.311875 4.303942 2.820175 16 O 1.372819 2.312946 3.150864 2.407420 2.351790 17 H 1.944435 2.628394 2.881719 2.849852 3.219573 18 C 5.477048 5.911341 4.994212 6.387416 6.864765 19 H 6.164638 6.446445 5.309660 6.985711 7.596523 20 H 5.637633 6.309429 5.602422 6.832030 6.902926 21 H 5.938854 6.340045 5.465394 6.674440 7.305640 22 O 3.460161 3.846627 3.289096 4.154778 4.859091 23 O 3.942919 4.105625 3.025396 4.794184 5.398522 24 H 4.221872 3.312078 1.672267 3.639079 5.597919 25 N 3.558938 2.742026 1.041596 3.306803 4.931712 26 H 3.512548 3.147720 1.702083 3.804668 4.985194 27 C 4.402675 3.482401 2.082916 4.146225 5.585152 28 H 4.766897 3.588539 2.427861 4.094643 5.786177 29 H 4.114415 3.417677 2.405669 4.237923 5.173888 30 H 5.334891 4.506901 2.977953 5.155781 6.585696 6 7 8 9 10 6 H 0.000000 7 H 1.774373 0.000000 8 H 1.773088 1.782190 0.000000 9 C 6.028721 5.700711 6.127955 0.000000 10 N 3.376026 2.685805 2.771124 3.573274 0.000000 11 H 4.150020 3.591400 3.725912 2.624128 1.016147 12 C 4.003498 3.262800 2.739080 4.632796 1.453199 13 H 5.048440 4.158764 3.810076 4.533016 2.073034 14 H 4.108205 3.806551 2.770132 5.050044 2.148773 15 H 3.882146 2.880730 2.387933 5.530328 2.106132 16 O 2.539275 2.670250 3.296688 3.619120 2.315824 17 H 3.498327 3.505640 4.071442 2.673388 2.415028 18 C 7.386711 6.921653 7.528006 1.518677 4.905410 19 H 8.171259 7.711851 8.159462 2.157663 5.471766 20 H 7.497012 6.790490 7.582565 2.139422 4.934583 21 H 7.692221 7.373741 8.061779 2.157901 5.590795 22 O 5.201450 5.089779 5.619348 1.244627 3.411191 23 O 6.059946 5.678788 5.808142 1.274679 3.173295 24 H 5.876261 6.365922 5.841407 3.482697 4.289004 25 N 5.361123 5.665735 5.096269 3.253306 3.431115 26 H 5.532987 5.537604 5.268416 2.271094 3.081620 27 C 6.118262 6.347846 5.468096 4.388737 4.051176 28 H 6.192277 6.666991 5.560540 5.302294 4.663537 29 H 5.857822 5.851203 4.939867 4.520376 3.518639 30 H 7.145269 7.290502 6.499835 4.546077 4.846875 11 12 13 14 15 11 H 0.000000 12 C 2.056874 0.000000 13 H 2.260353 1.091324 0.000000 14 H 2.619122 1.099585 1.777172 0.000000 15 H 2.930442 1.093390 1.759328 1.773185 0.000000 16 O 2.503395 3.658128 4.383355 4.025368 4.081688 17 H 2.181482 3.824087 4.351225 4.208212 4.442970 18 C 3.970803 5.917207 5.651080 6.424594 6.764334 19 H 4.481694 6.294575 5.887594 6.720203 7.205171 20 H 4.090539 5.927460 5.592488 6.595216 6.655555 21 H 4.704598 6.727404 6.574623 7.201810 7.557553 22 O 2.669912 4.697970 4.878422 5.083169 5.507297 23 O 2.159461 3.892547 3.629954 4.210817 4.887024 24 H 3.675430 4.811016 5.028967 4.423280 5.836257 25 N 2.852433 3.828080 4.024062 3.454568 4.870974 26 H 2.255398 3.649667 3.654999 3.582983 4.719547 27 C 3.609597 3.904480 3.930750 3.270019 4.921751 28 H 4.388909 4.430326 4.626281 3.592002 5.346044 29 H 3.210160 3.062417 2.987124 2.428446 4.046419 30 H 4.255996 4.702719 4.517528 4.167740 5.743619 16 17 18 19 20 16 O 0.000000 17 H 0.985131 0.000000 18 C 4.910952 3.965052 0.000000 19 H 5.757144 4.807928 1.090370 0.000000 20 H 5.086097 4.229752 1.093773 1.767104 0.000000 21 H 5.156700 4.202833 1.089995 1.793054 1.768702 22 O 2.695157 1.711760 2.385197 3.229186 2.905426 23 O 3.944136 3.138381 2.378332 2.534735 2.873687 24 H 4.350347 3.799145 4.703773 4.786555 5.560104 25 N 3.928614 3.448486 4.603710 4.722965 5.313988 26 H 3.731902 3.073492 3.600157 3.729373 4.259007 27 C 5.092814 4.733799 5.626596 5.540283 6.272256 28 H 5.520099 5.291319 6.587979 6.536773 7.269868 29 H 5.009991 4.749547 5.772851 5.725220 6.248289 30 H 5.916025 5.427225 5.565458 5.271593 6.265954 21 22 23 24 25 21 H 0.000000 22 O 2.554846 0.000000 23 O 3.243018 2.229804 0.000000 24 H 5.044298 3.470661 3.068472 0.000000 25 N 5.126010 3.342411 2.582422 1.015653 0.000000 26 H 4.235496 2.632097 1.488283 1.713770 1.094256 27 C 6.284911 4.697559 3.407132 2.079676 1.475199 28 H 7.167544 5.444957 4.417952 2.451590 2.115689 29 H 6.554670 4.891790 3.413769 2.953827 2.090478 30 H 6.241013 5.070287 3.511597 2.423143 2.106830 26 27 28 29 30 26 H 0.000000 27 C 2.131341 0.000000 28 H 3.036676 1.089159 0.000000 29 H 2.417890 1.088681 1.777334 0.000000 30 H 2.475843 1.088472 1.783529 1.775272 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9784712 0.5815188 0.4635910 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 836.1132292860 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 836.0923169533 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.84D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000256 0.003933 -0.000430 Rot= 1.000000 -0.000214 -0.000214 -0.000597 Ang= -0.08 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13738800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2128. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1200 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2128. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1162 621. Error on total polarization charges = 0.00571 SCF Done: E(RwB97XD) = -649.916701127 A.U. after 14 cycles NFock= 14 Conv=0.47D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000004469 -0.000089992 0.000027896 2 8 -0.000020519 -0.000131878 0.000002984 3 1 0.000068675 -0.000018912 0.000000249 4 1 -0.000144497 -0.000114907 0.000082660 5 6 0.000050874 -0.000167677 0.000058648 6 1 0.000032567 -0.000195002 0.000073005 7 1 0.000115932 -0.000156763 0.000058785 8 1 0.000024893 -0.000210853 0.000078896 9 6 -0.000059734 0.000291016 -0.000156582 10 7 -0.000009840 -0.000034192 0.000032512 11 1 -0.000006549 -0.000045266 0.000000910 12 6 -0.000002355 0.000082768 -0.000083784 13 1 -0.000040908 0.000045483 -0.000032188 14 1 0.000148862 0.000092999 -0.000161501 15 1 -0.000092906 0.000194058 -0.000147460 16 8 0.000123549 -0.000058358 0.000063723 17 1 -0.000072603 0.000112780 -0.000152123 18 6 -0.000171006 -0.000081405 0.000006066 19 1 0.000068569 -0.000272256 0.000039462 20 1 -0.000425717 -0.000041435 -0.000007419 21 1 -0.000215038 -0.000214974 0.000044691 22 8 0.000012730 0.000857876 -0.000207678 23 8 0.000149372 0.000213970 0.000071697 24 1 0.000086315 -0.000029237 0.000047993 25 7 0.000051930 -0.000012187 0.000032927 26 1 0.000060198 0.000033152 0.000096546 27 6 0.000059072 -0.000011212 0.000025604 28 1 0.000093138 0.000031823 0.000026341 29 1 0.000032058 -0.000016784 0.000013283 30 1 0.000078471 -0.000052635 0.000063856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000857876 RMS 0.000144246 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: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 2.09805 # 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 6 0 -1.450231 -1.174832 -0.335997 2 8 0 -1.673917 0.065976 -1.107400 3 1 0 -0.335356 1.143175 -1.103752 4 1 0 -1.956837 -0.206924 -1.984179 5 6 0 -2.799332 -1.856064 -0.175439 6 1 0 -3.160223 -2.172276 -1.156061 7 1 0 -2.689081 -2.735664 0.459152 8 1 0 -3.530644 -1.177059 0.263784 9 6 0 2.556908 -0.568694 -0.100402 10 7 0 -0.861436 -0.821275 0.915364 11 1 0 0.092031 -0.490570 0.797526 12 6 0 -1.620300 0.044165 1.802618 13 1 0 -0.956981 0.382859 2.600266 14 1 0 -2.046702 0.927835 1.306270 15 1 0 -2.440020 -0.505378 2.273253 16 8 0 -0.627497 -1.996239 -1.066632 17 1 0 0.297533 -1.660027 -1.033760 18 6 0 3.987218 -0.962399 0.224046 19 1 0 4.552888 -0.096106 0.568586 20 1 0 3.975908 -1.700864 1.030890 21 1 0 4.466678 -1.413868 -0.644440 22 8 0 1.946178 -1.187221 -0.991682 23 8 0 2.062473 0.387673 0.582015 24 1 0 0.935270 2.004945 -1.765229 25 7 0 0.464863 1.775610 -0.894777 26 1 0 1.150429 1.191193 -0.271591 27 6 0 0.000817 2.982647 -0.185126 28 1 0 -0.728158 3.520292 -0.789883 29 1 0 -0.463140 2.672223 0.749555 30 1 0 0.850659 3.626866 0.033026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.478073 0.000000 3 H 2.684315 1.718173 0.000000 4 H 1.977372 0.960864 2.286290 0.000000 5 C 1.519846 2.414404 3.991037 2.588629 0.000000 6 H 2.142772 2.687237 4.356010 2.448780 1.091720 7 H 2.145509 3.366574 4.798758 3.591736 1.090209 8 H 2.165147 2.621587 4.178936 2.910562 1.090312 9 C 4.059565 4.395080 3.507477 4.904425 5.509288 10 N 1.427440 2.353490 2.865772 3.159855 2.452770 11 H 2.032648 2.656512 2.542958 3.466439 3.342337 12 C 2.467499 2.910594 3.362423 3.810005 2.985581 13 H 3.360258 3.789617 3.832003 4.729132 4.013921 14 H 2.733866 2.589898 2.963660 3.481782 3.242222 15 H 2.869849 3.513143 4.307145 4.295145 2.819495 16 O 1.373109 2.312874 3.153195 2.410536 2.351753 17 H 1.943442 2.621282 2.874610 2.845520 3.219584 18 C 5.470341 5.905824 4.988099 6.385827 6.856784 19 H 6.165984 6.450450 5.312952 6.993240 7.596458 20 H 5.620327 6.294007 5.588581 6.820554 6.883545 21 H 5.929762 6.333338 5.459758 6.671818 7.294546 22 O 3.459142 3.832620 3.263234 4.144823 4.861426 23 O 3.952626 4.113177 3.026908 4.805596 5.407887 24 H 4.224251 3.316655 1.671733 3.647546 5.601971 25 N 3.561590 2.746350 1.041151 3.313891 4.935734 26 H 3.516483 3.153034 1.703630 3.813502 4.989553 27 C 4.406011 3.487448 2.083397 4.152393 5.590532 28 H 4.771958 3.595494 2.429711 4.102211 5.794178 29 H 4.117353 3.421518 2.406047 4.241924 5.178686 30 H 5.337281 4.511541 2.977855 5.162277 6.590024 6 7 8 9 10 6 H 0.000000 7 H 1.774343 0.000000 8 H 1.773028 1.782034 0.000000 9 C 6.030876 5.703442 6.128705 0.000000 10 N 3.376452 2.685759 2.770526 3.575003 0.000000 11 H 4.149914 3.590199 3.725577 2.624499 1.016047 12 C 4.004717 3.267207 2.740222 4.630998 1.453300 13 H 5.049057 4.160495 3.810017 4.532822 2.073153 14 H 4.112625 3.814640 2.778388 5.040986 2.148732 15 H 3.880391 2.885684 2.382978 5.532407 2.106082 16 O 2.540411 2.669250 3.296866 3.621038 2.315939 17 H 3.497632 3.507940 4.070850 2.677114 2.417808 18 C 7.379323 6.911781 7.521032 1.518571 4.899722 19 H 8.171717 7.708784 8.161180 2.157504 5.473667 20 H 7.478592 6.769030 7.563805 2.138970 4.918019 21 H 7.681572 7.360023 8.052211 2.158128 5.583273 22 O 5.203141 5.097864 5.618886 1.244968 3.413712 23 O 6.070486 5.687495 5.816582 1.274675 3.181497 24 H 5.881609 6.368450 5.846917 3.467705 4.289668 25 N 5.366127 5.668516 5.101431 3.240902 3.432127 26 H 5.538676 5.540399 5.273300 2.259356 3.083260 27 C 6.124387 6.352143 5.475025 4.376391 4.052700 28 H 6.201157 6.674001 5.570390 5.290259 4.666351 29 H 5.863002 5.855287 4.945960 4.510727 3.520037 30 H 7.150605 7.293362 6.505902 4.531204 4.847242 11 12 13 14 15 11 H 0.000000 12 C 2.056266 0.000000 13 H 2.261233 1.091305 0.000000 14 H 2.616271 1.099569 1.777334 0.000000 15 H 2.930746 1.093359 1.759347 1.773091 0.000000 16 O 2.501968 3.658073 4.383469 4.024302 4.082002 17 H 2.182537 3.824577 4.353542 4.203356 4.445643 18 C 3.965348 5.911795 5.648119 6.415012 6.761472 19 H 4.484112 6.296885 5.892011 6.719168 7.209310 20 H 4.074772 5.912548 5.580164 6.577060 6.643551 21 H 4.697794 6.720509 6.570572 7.191171 7.552533 22 O 2.669165 4.695123 4.878070 5.069233 5.510302 23 O 2.168040 3.894956 3.631868 4.207331 4.891857 24 H 3.675100 4.806779 5.026860 4.414343 5.831263 25 N 2.852800 3.823839 4.022030 3.445473 4.865970 26 H 2.256445 3.646225 3.652690 3.575003 4.716557 27 C 3.610701 3.900490 3.928700 3.261725 4.916058 28 H 4.390853 4.427238 4.624819 3.585142 5.340345 29 H 3.211507 3.058537 2.984995 2.420844 4.040650 30 H 4.255967 4.698174 4.514628 4.159401 5.737824 16 17 18 19 20 16 O 0.000000 17 H 0.984784 0.000000 18 C 4.902068 3.960118 0.000000 19 H 5.755070 4.808473 1.090483 0.000000 20 H 5.067364 4.218399 1.093827 1.766884 0.000000 21 H 5.144707 4.194512 1.089942 1.793143 1.769167 22 O 2.698875 1.715618 2.386291 3.227988 2.911088 23 O 3.954366 3.149415 2.378125 2.537004 2.867875 24 H 4.351982 3.791276 4.698588 4.790435 5.549485 25 N 3.930602 3.442516 4.599505 4.728287 5.302971 26 H 3.735349 3.072098 3.595968 3.733599 4.247797 27 C 5.095207 4.728915 5.623362 5.546904 6.262213 28 H 5.524385 5.286513 6.584628 6.543180 7.259746 29 H 5.011994 4.746285 5.769950 5.732097 6.237642 30 H 5.917221 5.421736 5.562000 5.277674 6.256805 21 22 23 24 25 21 H 0.000000 22 O 2.554382 0.000000 23 O 3.244987 2.229425 0.000000 24 H 5.041358 3.436602 3.065242 0.000000 25 N 5.123472 3.313918 2.580628 1.015659 0.000000 26 H 4.233540 2.609329 1.485298 1.714479 1.095402 27 C 6.283647 4.671483 3.401884 2.079862 1.475087 28 H 7.166129 5.417884 4.413957 2.452461 2.116179 29 H 6.553050 4.871552 3.409686 2.953802 2.090199 30 H 6.240477 5.042382 3.501750 2.423119 2.106373 26 27 28 29 30 26 H 0.000000 27 C 2.130350 0.000000 28 H 3.036843 1.089127 0.000000 29 H 2.416567 1.088691 1.777449 0.000000 30 H 2.472884 1.088504 1.783592 1.775057 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9794917 0.5816719 0.4640426 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 836.2700222876 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 836.2490894467 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.84D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000270 0.003883 -0.000396 Rot= 1.000000 -0.000249 -0.000224 -0.000579 Ang= -0.08 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13751643. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2125. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 2133 1320. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2125. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 2135 1249. Error on total polarization charges = 0.00571 SCF Done: E(RwB97XD) = -649.916829072 A.U. after 14 cycles NFock= 14 Conv=0.50D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000012761 -0.000073389 0.000030079 2 8 -0.000019819 -0.000115727 -0.000001102 3 1 0.000045028 -0.000018188 0.000022577 4 1 -0.000098805 -0.000099731 0.000075279 5 6 0.000066707 -0.000153943 0.000051830 6 1 0.000058950 -0.000180292 0.000059839 7 1 0.000129250 -0.000142432 0.000047356 8 1 0.000036382 -0.000200847 0.000064769 9 6 -0.000135283 0.000189671 -0.000237551 10 7 -0.000011187 -0.000014470 0.000038513 11 1 0.000001497 -0.000035674 0.000013700 12 6 -0.000003327 0.000080332 -0.000074214 13 1 -0.000037871 0.000052900 -0.000027669 14 1 0.000137392 0.000078056 -0.000135622 15 1 -0.000068133 0.000181617 -0.000133280 16 8 0.000208660 -0.000001008 0.000060668 17 1 -0.000104049 0.000090862 -0.000139437 18 6 -0.000201598 -0.000095453 0.000003246 19 1 0.000022634 -0.000303415 0.000018057 20 1 -0.000400616 -0.000020412 -0.000037007 21 1 -0.000220169 -0.000211838 0.000043051 22 8 0.000131603 0.000888379 -0.000023382 23 8 0.000137634 0.000086954 0.000009527 24 1 0.000061341 -0.000042726 0.000052485 25 7 0.000036640 -0.000009464 0.000049247 26 1 0.000029275 0.000051786 0.000090939 27 6 0.000040961 0.000004263 0.000017362 28 1 0.000077061 0.000033987 0.000006580 29 1 0.000009431 0.000013819 0.000008429 30 1 0.000057648 -0.000033620 0.000045732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888379 RMS 0.000141158 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: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 2.19797 # 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 6 0 -1.448870 -1.177751 -0.334888 2 8 0 -1.674451 0.061591 -1.106366 3 1 0 -0.333629 1.142638 -1.102218 4 1 0 -1.960768 -0.211432 -1.981968 5 6 0 -2.796006 -1.862860 -0.173471 6 1 0 -3.157086 -2.180193 -1.153667 7 1 0 -2.682848 -2.742073 0.461148 8 1 0 -3.528829 -1.185935 0.266452 9 6 0 2.556083 -0.556507 -0.103995 10 7 0 -0.861039 -0.822090 0.916725 11 1 0 0.092412 -0.491799 0.798415 12 6 0 -1.619964 0.047791 1.799702 13 1 0 -0.958427 0.385344 2.599285 14 1 0 -2.041246 0.932030 1.300077 15 1 0 -2.443515 -0.497892 2.268034 16 8 0 -0.623765 -1.998312 -1.064285 17 1 0 0.297974 -1.653578 -1.039199 18 6 0 3.980717 -0.966909 0.223745 19 1 0 4.555477 -0.107208 0.569925 20 1 0 3.958261 -1.704470 1.031184 21 1 0 4.457307 -1.424038 -0.643274 22 8 0 1.943578 -1.158410 -1.005674 23 8 0 2.066508 0.396285 0.586737 24 1 0 0.937551 2.003141 -1.762879 25 7 0 0.465796 1.775318 -0.892753 26 1 0 1.151853 1.192602 -0.266974 27 6 0 0.002225 2.983180 -0.184448 28 1 0 -0.725115 3.522056 -0.790017 29 1 0 -0.463124 2.673573 0.749828 30 1 0 0.852940 3.625907 0.034820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.477171 0.000000 3 H 2.686403 1.722348 0.000000 4 H 1.977039 0.960832 2.292390 0.000000 5 C 1.519937 2.414890 3.994858 2.587567 0.000000 6 H 2.143197 2.688130 4.360707 2.448118 1.091725 7 H 2.145573 3.366675 4.801451 3.590872 1.090212 8 H 2.165158 2.622913 4.183875 2.909272 1.090316 9 C 4.059422 4.391379 3.497710 4.903856 5.509650 10 N 1.427787 2.352750 2.866086 3.159863 2.452718 11 H 2.032352 2.656358 2.542695 3.467663 3.341756 12 C 2.467326 2.906612 3.357750 3.805834 2.987820 13 H 3.360531 3.788054 3.829489 4.727442 4.014884 14 H 2.734080 2.585183 2.954882 3.476464 3.248448 15 H 2.868228 3.505861 4.301343 4.286913 2.819279 16 O 1.373367 2.312771 3.154550 2.413019 2.351707 17 H 1.942660 2.614722 2.867354 2.840865 3.219627 18 C 5.462320 5.899825 4.982163 6.382568 6.847225 19 H 6.165787 6.453716 5.316158 6.998891 7.594686 20 H 5.601843 6.278179 5.574742 6.807581 6.862682 21 H 5.919348 6.326136 5.454496 6.667399 7.281746 22 O 3.458183 3.819512 3.238799 4.134470 4.863381 23 O 3.960411 4.119877 3.028245 4.815238 5.415320 24 H 4.225190 3.320117 1.671178 3.654119 5.604608 25 N 3.563393 2.750117 1.040788 3.319907 4.938933 26 H 3.519509 3.157809 1.704929 3.821116 4.993013 27 C 4.409269 3.492400 2.083913 4.158121 5.595920 28 H 4.776939 3.602240 2.431534 4.109321 5.802244 29 H 4.120800 3.425671 2.406367 4.246046 5.184018 30 H 5.339488 4.516011 2.977822 5.168129 6.594297 6 7 8 9 10 6 H 0.000000 7 H 1.774328 0.000000 8 H 1.772986 1.781897 0.000000 9 C 6.031457 5.704603 6.128586 0.000000 10 N 3.376803 2.685680 2.769899 3.576190 0.000000 11 H 4.149764 3.588810 3.725345 2.624539 1.015952 12 C 4.006125 3.271817 2.741660 4.629105 1.453378 13 H 5.049824 4.162451 3.810248 4.532835 2.073255 14 H 4.117267 3.822890 2.786944 5.032156 2.148670 15 H 3.879092 2.891102 2.378580 5.534071 2.106031 16 O 2.541414 2.668324 3.297001 3.621104 2.316074 17 H 3.496837 3.510152 4.070360 2.679035 2.420810 18 C 7.370045 6.900049 7.512861 1.518363 4.893240 19 H 8.170170 7.703746 8.161603 2.157224 5.474484 20 H 7.458422 6.745806 7.543886 2.138353 4.900750 21 H 7.668850 7.344303 8.041310 2.158259 5.575011 22 O 5.204106 5.105231 5.618390 1.245180 3.416813 23 O 6.078912 5.693983 5.823555 1.274601 3.188081 24 H 5.885361 6.369510 5.851234 3.453019 4.289189 25 N 5.370234 5.670435 5.105860 3.229373 3.432380 26 H 5.543368 5.542271 5.277382 2.248957 3.084131 27 C 6.130339 6.356488 5.482078 4.365553 4.054366 28 H 6.209861 6.681127 5.580512 5.279352 4.669373 29 H 5.868540 5.860011 4.952575 4.503115 3.522194 30 H 7.155669 7.296213 6.512094 4.518025 4.847696 11 12 13 14 15 11 H 0.000000 12 C 2.055716 0.000000 13 H 2.262029 1.091287 0.000000 14 H 2.613704 1.099537 1.777443 0.000000 15 H 2.930997 1.093316 1.759351 1.772974 0.000000 16 O 2.500429 3.658056 4.383556 4.023227 4.082536 17 H 2.183761 3.825245 4.355951 4.198753 4.448501 18 C 3.959153 5.906005 5.645080 6.405349 6.757948 19 H 4.485428 6.298608 5.896105 6.717879 7.212635 20 H 4.058268 5.897257 5.567773 6.558774 6.630865 21 H 4.690399 6.713243 6.566447 7.180450 7.546840 22 O 2.669443 4.692962 4.878580 5.056209 5.513623 23 O 2.174983 3.896512 3.633277 4.203512 4.895571 24 H 3.674128 4.801694 5.023990 4.404794 5.825378 25 N 2.852943 3.818908 4.019299 3.435825 4.860262 26 H 2.257139 3.642076 3.649711 3.566430 4.712823 27 C 3.612427 3.896776 3.926929 3.253737 4.910618 28 H 4.393461 4.424694 4.623934 3.578957 5.335218 29 H 3.214119 3.055363 2.983589 2.413755 4.035478 30 H 4.256404 4.693930 4.512070 4.151404 5.732327 16 17 18 19 20 16 O 0.000000 17 H 0.984416 0.000000 18 C 4.891224 3.953371 0.000000 19 H 5.750780 4.806961 1.090539 0.000000 20 H 5.047009 4.205565 1.093827 1.766542 0.000000 21 H 5.130725 4.184435 1.089874 1.793190 1.769603 22 O 2.701874 1.718816 2.387065 3.226384 2.916491 23 O 3.962012 3.158056 2.377869 2.539441 2.861719 24 H 4.351709 3.782111 4.693478 4.794262 5.538760 25 N 3.931520 3.436122 4.595764 4.733796 5.292237 26 H 3.737708 3.070209 3.592599 3.738257 4.237236 27 C 5.097180 4.724150 5.621230 5.554429 6.253163 28 H 5.528106 5.281665 6.582049 6.550241 7.250335 29 H 5.014312 4.743851 5.768674 5.740337 6.228569 30 H 5.917814 5.416130 5.559914 5.285004 6.248894 21 22 23 24 25 21 H 0.000000 22 O 2.553571 0.000000 23 O 3.246910 2.228892 0.000000 24 H 5.038627 3.403066 3.062226 0.000000 25 N 5.121551 3.286845 2.579322 1.015665 0.000000 26 H 4.232545 2.588390 1.483084 1.714827 1.096281 27 C 6.283458 4.647153 3.398237 2.080086 1.474966 28 H 7.165394 5.392142 4.411242 2.453165 2.116581 29 H 6.552999 4.853669 3.407591 2.953823 2.089935 30 H 6.241251 5.016155 3.493969 2.423272 2.105932 26 27 28 29 30 26 H 0.000000 27 C 2.129466 0.000000 28 H 3.036929 1.089093 0.000000 29 H 2.415639 1.088705 1.777551 0.000000 30 H 2.470101 1.088527 1.783647 1.774881 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9802416 0.5820399 0.4645763 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 836.4668545752 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 836.4459003277 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.85D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000338 0.003777 -0.000355 Rot= 1.000000 -0.000274 -0.000226 -0.000555 Ang= -0.08 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13674675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 2130. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2088 2026. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 2130. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2098 1548. Error on total polarization charges = 0.00571 SCF Done: E(RwB97XD) = -649.916945591 A.U. after 14 cycles NFock= 14 Conv=0.50D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000024003 -0.000058861 0.000027332 2 8 -0.000012498 -0.000094873 0.000017653 3 1 0.000029558 -0.000010129 0.000040994 4 1 -0.000067736 -0.000092481 0.000048269 5 6 0.000079379 -0.000141829 0.000044853 6 1 0.000078013 -0.000166869 0.000048139 7 1 0.000140144 -0.000130704 0.000037138 8 1 0.000045488 -0.000192296 0.000053769 9 6 -0.000146358 0.000132830 -0.000236652 10 7 -0.000004364 -0.000004220 0.000037281 11 1 0.000011217 -0.000023833 0.000023967 12 6 -0.000000675 0.000077560 -0.000063599 13 1 -0.000033446 0.000056920 -0.000022443 14 1 0.000121656 0.000071312 -0.000118502 15 1 -0.000055686 0.000164236 -0.000116611 16 8 0.000210177 0.000013730 0.000057283 17 1 -0.000079920 0.000096073 -0.000121854 18 6 -0.000198455 -0.000106112 -0.000001422 19 1 0.000003273 -0.000303576 0.000006044 20 1 -0.000372701 -0.000025584 -0.000042211 21 1 -0.000214771 -0.000208854 0.000036592 22 8 0.000146878 0.000812650 0.000010476 23 8 0.000112681 0.000036626 0.000000329 24 1 0.000040932 -0.000045865 0.000056126 25 7 0.000020213 -0.000002428 0.000057809 26 1 0.000008821 0.000054705 0.000086877 27 6 0.000022914 0.000019420 0.000010102 28 1 0.000060684 0.000038914 -0.000011225 29 1 -0.000008279 0.000044912 0.000002650 30 1 0.000038857 -0.000011376 0.000030836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812650 RMS 0.000131200 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: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09987 NET REACTION COORDINATE UP TO THIS POINT = 2.29784 # 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 6 0 -1.446937 -1.180369 -0.333688 2 8 0 -1.674872 0.057538 -1.105266 3 1 0 -0.332556 1.142373 -1.099794 4 1 0 -1.963476 -0.215811 -1.979989 5 6 0 -2.791888 -1.869769 -0.171658 6 1 0 -3.152856 -2.188223 -1.151536 7 1 0 -2.675574 -2.748624 0.462891 8 1 0 -3.526496 -1.195219 0.268939 9 6 0 2.554917 -0.545444 -0.107671 10 7 0 -0.860338 -0.822494 0.918234 11 1 0 0.093175 -0.492678 0.799778 12 6 0 -1.619534 0.051568 1.796954 13 1 0 -0.959855 0.388209 2.598436 14 1 0 -2.035963 0.936241 1.294107 15 1 0 -2.446715 -0.490473 2.263018 16 8 0 -0.619209 -1.999682 -1.061922 17 1 0 0.299233 -1.646622 -1.044406 18 6 0 3.973746 -0.972306 0.223228 19 1 0 4.557481 -0.119230 0.570921 20 1 0 3.940304 -1.708755 1.031294 21 1 0 4.447354 -1.435080 -0.642344 22 8 0 1.941158 -1.130730 -1.019685 23 8 0 2.069796 0.403414 0.591400 24 1 0 0.939207 2.001123 -1.760145 25 7 0 0.466168 1.775391 -0.890158 26 1 0 1.152563 1.194469 -0.261974 27 6 0 0.003044 2.984558 -0.184021 28 1 0 -0.722512 3.524236 -0.790961 29 1 0 -0.463947 2.676447 0.749944 30 1 0 0.854581 3.625942 0.036075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.476381 0.000000 3 H 2.687731 1.725894 0.000000 4 H 1.976738 0.960809 2.297675 0.000000 5 C 1.520006 2.415339 3.997844 2.586872 0.000000 6 H 2.143550 2.688870 4.364590 2.447727 1.091729 7 H 2.145579 3.366758 4.803288 3.590248 1.090213 8 H 2.165167 2.624186 4.187962 2.908599 1.090318 9 C 4.058207 4.387470 3.488629 4.902051 5.508743 10 N 1.428105 2.352121 2.865606 3.159854 2.452659 11 H 2.032144 2.656674 2.542246 3.468944 3.341205 12 C 2.467204 2.902753 3.352210 3.801984 2.990214 13 H 3.360810 3.786555 3.826118 4.725894 4.015997 14 H 2.734357 2.580600 2.945310 3.471626 3.254778 15 H 2.866774 3.498770 4.294690 4.279260 2.819441 16 O 1.373584 2.312673 3.155332 2.414974 2.351591 17 H 1.942066 2.608631 2.860196 2.835910 3.219706 18 C 5.453187 5.893417 4.976595 6.377857 6.836313 19 H 6.164200 6.456243 5.319341 7.002810 7.591379 20 H 5.582538 6.262178 5.561277 6.793477 6.840718 21 H 5.907860 6.318532 5.449776 6.661430 7.267538 22 O 3.457202 3.807227 3.216084 4.123764 4.864879 23 O 3.966304 4.125633 3.029438 4.823149 5.420848 24 H 4.224968 3.322619 1.670597 3.659057 5.606083 25 N 3.564568 2.753424 1.040489 3.325024 4.941494 26 H 3.521704 3.161984 1.705941 3.827554 4.995639 27 C 4.412648 3.497362 2.084445 4.163540 5.601454 28 H 4.781966 3.608847 2.433252 4.116034 5.810434 29 H 4.124992 3.430281 2.406694 4.250445 5.190062 30 H 5.341754 4.520431 2.977852 5.173492 6.598691 6 7 8 9 10 6 H 0.000000 7 H 1.774323 0.000000 8 H 1.772967 1.781783 0.000000 9 C 6.030510 5.704172 6.127612 0.000000 10 N 3.377100 2.685590 2.769280 3.576759 0.000000 11 H 4.149604 3.587304 3.725235 2.624199 1.015872 12 C 4.007659 3.276586 2.743322 4.627100 1.453448 13 H 5.050698 4.164609 3.810702 4.533028 2.073351 14 H 4.122001 3.831220 2.795672 5.023599 2.148610 15 H 3.878165 2.896908 2.374647 5.535296 2.106009 16 O 2.542233 2.667322 3.297070 3.619458 2.316233 17 H 3.495959 3.512239 4.069993 2.679212 2.423994 18 C 7.359137 6.886669 7.503694 1.518151 4.886087 19 H 8.166817 7.696913 8.160860 2.156944 5.474301 20 H 7.436905 6.721179 7.523165 2.137717 4.883073 21 H 7.654391 7.326871 8.029337 2.158390 5.566171 22 O 5.204293 5.111734 5.617825 1.245403 3.420368 23 O 6.085270 5.698280 5.829074 1.274509 3.193017 24 H 5.887784 6.369350 5.854595 3.438923 4.287760 25 N 5.373629 5.671683 5.109735 3.218917 3.432041 26 H 5.547122 5.543288 5.280727 2.240023 3.084284 27 C 6.136241 6.361042 5.489387 4.356465 4.056358 28 H 6.218423 6.688450 5.590973 5.269793 4.672730 29 H 5.874596 5.865585 4.959877 4.497735 3.525342 30 H 7.160620 7.299263 6.518562 4.506912 4.848477 11 12 13 14 15 11 H 0.000000 12 C 2.055221 0.000000 13 H 2.262743 1.091273 0.000000 14 H 2.611398 1.099506 1.777533 0.000000 15 H 2.931231 1.093276 1.759358 1.772856 0.000000 16 O 2.498896 3.658066 4.383639 4.022153 4.083224 17 H 2.185191 3.826073 4.358456 4.194397 4.451512 18 C 3.952378 5.899976 5.642078 6.395775 6.753905 19 H 4.485741 6.299828 5.899942 6.716437 7.215246 20 H 4.041392 5.881902 5.555606 6.540707 6.617807 21 H 4.682597 6.705775 6.562389 7.169826 7.540663 22 O 2.670693 4.691461 4.879944 5.044155 5.517200 23 O 2.180238 3.897219 3.634173 4.199401 4.898185 24 H 3.672604 4.795922 5.020474 4.394777 5.818793 25 N 2.852919 3.813434 4.015981 3.425762 4.854023 26 H 2.257452 3.637297 3.646137 3.557355 4.708441 27 C 3.614852 3.893513 3.925592 3.246231 4.905625 28 H 4.396748 4.422824 4.623744 3.573567 5.330812 29 H 3.218108 3.053129 2.983099 2.407419 4.031147 30 H 4.257465 4.690211 4.510076 4.143957 5.727364 16 17 18 19 20 16 O 0.000000 17 H 0.984121 0.000000 18 C 4.878765 3.945079 0.000000 19 H 5.744597 4.803633 1.090585 0.000000 20 H 5.025470 4.191633 1.093822 1.766194 0.000000 21 H 5.115162 4.172926 1.089807 1.793210 1.770046 22 O 2.704134 1.721242 2.387749 3.224640 2.921850 23 O 3.967253 3.164396 2.377642 2.542076 2.855445 24 H 4.350014 3.771988 4.688654 4.798091 5.528283 25 N 3.931758 3.429553 4.592665 4.739534 5.282128 26 H 3.739211 3.067927 3.590182 3.743392 4.227618 27 C 5.099074 4.719726 5.620417 5.562942 6.245493 28 H 5.531525 5.276929 6.580449 6.558040 7.242007 29 H 5.017285 4.742474 5.769224 5.750008 6.221461 30 H 5.918218 5.410710 5.559505 5.293755 6.242687 21 22 23 24 25 21 H 0.000000 22 O 2.552652 0.000000 23 O 3.248840 2.228394 0.000000 24 H 5.036275 3.370563 3.059521 0.000000 25 N 5.120388 3.261582 2.578558 1.015676 0.000000 26 H 4.232595 2.569545 1.481666 1.714855 1.096915 27 C 6.284516 4.624956 3.396328 2.080315 1.474855 28 H 7.165502 5.368070 4.409925 2.453671 2.116899 29 H 6.554692 4.838462 3.407590 2.953887 2.089725 30 H 6.243574 4.992115 3.488527 2.423551 2.105543 26 27 28 29 30 26 H 0.000000 27 C 2.128823 0.000000 28 H 3.037030 1.089064 0.000000 29 H 2.415231 1.088717 1.777636 0.000000 30 H 2.467729 1.088545 1.783691 1.774729 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9806332 0.5826134 0.4651653 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 836.6828438810 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 836.6618683246 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.85D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000393 0.003583 -0.000303 Rot= 1.000000 -0.000292 -0.000227 -0.000525 Ang= -0.07 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13636272. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2131. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2126 1496. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2131. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1758 748. Error on total polarization charges = 0.00571 SCF Done: E(RwB97XD) = -649.917052009 A.U. after 14 cycles NFock= 14 Conv=0.49D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000032311 -0.000048325 0.000025723 2 8 -0.000005407 -0.000079647 0.000028868 3 1 0.000015733 -0.000000951 0.000054362 4 1 -0.000041611 -0.000085269 0.000029616 5 6 0.000087657 -0.000130542 0.000039691 6 1 0.000090639 -0.000153776 0.000039061 7 1 0.000146475 -0.000120098 0.000028308 8 1 0.000052586 -0.000184109 0.000045769 9 6 -0.000153900 0.000088880 -0.000235307 10 7 0.000001627 0.000003019 0.000035229 11 1 0.000019351 -0.000013889 0.000030516 12 6 0.000001788 0.000073427 -0.000055034 13 1 -0.000030355 0.000058621 -0.000018443 14 1 0.000106392 0.000063949 -0.000104192 15 1 -0.000045830 0.000146985 -0.000102503 16 8 0.000211622 0.000027508 0.000052640 17 1 -0.000066657 0.000092992 -0.000105036 18 6 -0.000192351 -0.000113377 -0.000006341 19 1 -0.000012538 -0.000298083 -0.000001963 20 1 -0.000343375 -0.000032640 -0.000044608 21 1 -0.000208445 -0.000204884 0.000029864 22 8 0.000160954 0.000735559 0.000043576 23 8 0.000089480 -0.000004726 -0.000009313 24 1 0.000025236 -0.000044273 0.000060334 25 7 0.000008331 0.000007322 0.000063565 26 1 -0.000006697 0.000056769 0.000083376 27 6 0.000008136 0.000033389 0.000004096 28 1 0.000046865 0.000043376 -0.000026059 29 1 -0.000021485 0.000072289 -0.000003060 30 1 0.000023467 0.000010507 0.000017264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735559 RMS 0.000122546 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: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09987 NET REACTION COORDINATE UP TO THIS POINT = 2.39771 # 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 6 0 -1.444486 -1.182740 -0.332417 2 8 0 -1.675141 0.053769 -1.104108 3 1 0 -0.332092 1.142523 -1.096573 4 1 0 -1.965032 -0.220083 -1.978230 5 6 0 -2.787065 -1.876768 -0.169971 6 1 0 -3.147690 -2.196308 -1.149625 7 1 0 -2.667361 -2.755311 0.464382 8 1 0 -3.523683 -1.204874 0.271326 9 6 0 2.553437 -0.535558 -0.111373 10 7 0 -0.859328 -0.822567 0.919854 11 1 0 0.094295 -0.493217 0.801517 12 6 0 -1.619018 0.055414 1.794339 13 1 0 -0.961285 0.391384 2.597688 14 1 0 -2.030892 0.940372 1.288317 15 1 0 -2.449625 -0.483225 2.258170 16 8 0 -0.613966 -2.000472 -1.059582 17 1 0 0.301199 -1.639404 -1.049319 18 6 0 3.966389 -0.978514 0.222536 19 1 0 4.558927 -0.132060 0.571638 20 1 0 3.922206 -1.713714 1.031215 21 1 0 4.436890 -1.446863 -0.641651 22 8 0 1.938938 -1.104522 -1.033441 23 8 0 2.072352 0.409144 0.595868 24 1 0 0.940317 1.999066 -1.757024 25 7 0 0.466026 1.775938 -0.887029 26 1 0 1.152598 1.196812 -0.256645 27 6 0 0.003324 2.986866 -0.183847 28 1 0 -0.720341 3.526899 -0.792685 29 1 0 -0.465511 2.680921 0.749915 30 1 0 0.855618 3.627091 0.036754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.475691 0.000000 3 H 2.688531 1.728937 0.000000 4 H 1.976456 0.960792 2.302283 0.000000 5 C 1.520060 2.415774 4.000200 2.586532 0.000000 6 H 2.143841 2.689483 4.367859 2.447597 1.091732 7 H 2.145528 3.366837 4.804495 3.589847 1.090215 8 H 2.165192 2.625473 4.191380 2.908557 1.090317 9 C 4.055994 4.383343 3.480352 4.899106 5.506654 10 N 1.428397 2.351582 2.864529 3.159820 2.452597 11 H 2.032017 2.657349 2.541691 3.470220 3.340694 12 C 2.467099 2.898991 3.345946 3.798408 2.992687 13 H 3.361080 3.785085 3.821996 4.724450 4.017203 14 H 2.734640 2.576106 2.935045 3.467178 3.261086 15 H 2.865443 3.491862 4.287342 4.272137 2.819875 16 O 1.373761 2.312570 3.155826 2.416419 2.351397 17 H 1.941624 2.603028 2.853490 2.830751 3.219777 18 C 5.443091 5.886633 4.971497 6.371840 6.824226 19 H 6.161347 6.458038 5.322551 7.005114 7.586671 20 H 5.562625 6.246110 5.548388 6.778441 6.817899 21 H 5.895419 6.310522 5.445646 6.654025 7.252091 22 O 3.456170 3.795813 3.195430 4.112888 4.865907 23 O 3.970385 4.130365 3.030437 4.829325 5.424559 24 H 4.223823 3.324319 1.669996 3.662596 5.606621 25 N 3.565308 2.756372 1.040248 3.329394 4.943585 26 H 3.523188 3.165573 1.706672 3.832893 4.997535 27 C 4.416315 3.502454 2.084988 4.168784 5.607264 28 H 4.787163 3.615420 2.434818 4.122457 5.818827 29 H 4.130098 3.435482 2.407071 4.255252 5.196955 30 H 5.344271 4.524924 2.977946 5.178511 6.603358 6 7 8 9 10 6 H 0.000000 7 H 1.774322 0.000000 8 H 1.772968 1.781688 0.000000 9 C 6.028175 5.702239 6.125833 0.000000 10 N 3.377353 2.685506 2.768671 3.576697 0.000000 11 H 4.149451 3.585732 3.725228 2.623460 1.015810 12 C 4.009241 3.281460 2.745113 4.624972 1.453514 13 H 5.051620 4.166938 3.811283 4.533377 2.073451 14 H 4.126689 3.839535 2.804420 5.015334 2.148553 15 H 3.877501 2.903008 2.371060 5.536072 2.106012 16 O 2.542875 2.666211 3.297081 3.616284 2.316427 17 H 3.495001 3.514098 4.069722 2.677834 2.427279 18 C 7.346833 6.871836 7.493650 1.517939 4.878331 19 H 8.161850 7.688445 8.159025 2.156688 5.473165 20 H 7.414336 6.695417 7.501840 2.137074 4.865142 21 H 7.638426 7.307922 8.016408 2.158487 5.556794 22 O 5.203775 5.117281 5.617180 1.245607 3.424201 23 O 6.089660 5.700521 5.833180 1.274400 3.196376 24 H 5.889133 6.368209 5.857194 3.425586 4.285558 25 N 5.376489 5.672446 5.113198 3.209663 3.431270 26 H 5.550059 5.543577 5.283413 2.232612 3.083810 27 C 6.142223 6.365953 5.497058 4.349230 4.058830 28 H 6.226919 6.696064 5.601832 5.261689 4.676533 29 H 5.881301 5.872163 4.967984 4.494619 3.529645 30 H 7.165608 7.302691 6.525426 4.498019 4.849779 11 12 13 14 15 11 H 0.000000 12 C 2.054783 0.000000 13 H 2.263404 1.091264 0.000000 14 H 2.609324 1.099477 1.777610 0.000000 15 H 2.931461 1.093242 1.759365 1.772732 0.000000 16 O 2.497428 3.658096 4.383746 4.021054 4.084013 17 H 2.186812 3.827013 4.361034 4.190278 4.454577 18 C 3.945104 5.893754 5.639143 6.386344 6.749396 19 H 4.485110 6.300567 5.903525 6.714867 7.217167 20 H 4.024335 5.866628 5.543803 6.523009 6.604524 21 H 4.674431 6.698127 6.558411 7.159320 7.534032 22 O 2.672728 4.690505 4.882021 5.033061 5.520887 23 O 2.183863 3.897136 3.634632 4.195033 4.899780 24 H 3.670607 4.789588 5.016398 4.384406 5.811648 25 N 2.852794 3.807538 4.012164 3.415392 4.847382 26 H 2.257412 3.631966 3.642037 3.547856 4.703491 27 C 3.618038 3.890839 3.924785 3.239358 4.901218 28 H 4.400732 4.421711 4.624299 3.569067 5.327216 29 H 3.223538 3.051997 2.983628 2.402042 4.027823 30 H 4.259274 4.687196 4.508805 4.137247 5.723112 16 17 18 19 20 16 O 0.000000 17 H 0.983871 0.000000 18 C 4.864964 3.935481 0.000000 19 H 5.736781 4.798732 1.090623 0.000000 20 H 5.003051 4.176821 1.093816 1.765858 0.000000 21 H 5.098264 4.160193 1.089744 1.793229 1.770478 22 O 2.705685 1.722945 2.388286 3.222778 2.926990 23 O 3.970273 3.168623 2.377467 2.544905 2.849213 24 H 4.347243 3.761354 4.684202 4.801947 5.518213 25 N 3.931594 3.423166 4.590281 4.745524 5.272808 26 H 3.740064 3.065507 3.588742 3.749003 4.219060 27 C 5.101128 4.715946 5.620967 5.572430 6.239348 28 H 5.534834 5.272579 6.579883 6.566584 7.234907 29 H 5.021132 4.742393 5.771597 5.761043 6.216430 30 H 5.918707 5.405821 5.560846 5.303943 6.238358 21 22 23 24 25 21 H 0.000000 22 O 2.551560 0.000000 23 O 3.250732 2.227921 0.000000 24 H 5.034333 3.339622 3.057034 0.000000 25 N 5.120001 3.238511 2.578253 1.015691 0.000000 26 H 4.233653 2.553014 1.480927 1.714588 1.097339 27 C 6.286816 4.605201 3.396099 2.080526 1.474756 28 H 7.166461 5.346007 4.409945 2.453978 2.117129 29 H 6.558094 4.826108 3.409611 2.953984 2.089579 30 H 6.247460 4.970620 3.485431 2.423897 2.105214 26 27 28 29 30 26 H 0.000000 27 C 2.128480 0.000000 28 H 3.037194 1.089041 0.000000 29 H 2.415372 1.088724 1.777705 0.000000 30 H 2.465875 1.088557 1.783719 1.774604 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9806274 0.5833842 0.4657864 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 836.9091734743 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 836.8881775721 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.85D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000445 0.003342 -0.000249 Rot= 1.000000 -0.000301 -0.000223 -0.000492 Ang= -0.07 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13636272. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 2127. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1523 1402. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 2127. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1348 969. Error on total polarization charges = 0.00571 SCF Done: E(RwB97XD) = -649.917149555 A.U. after 14 cycles NFock= 14 Conv=0.46D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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= 2.2705, EpsInf= 2.2374) 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845792829. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 1.13D-01 6.86D-02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 2.35D-02 5.49D-02. 87 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 5.00D-04 3.23D-03. 87 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.50D-06 2.29D-04. 87 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.02D-08 1.74D-05. 87 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.70D-10 1.57D-06. 81 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 7.91D-13 1.17D-07. 14 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.93D-15 8.34D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 617 with 93 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. D2PCM: C-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 6 0.000038224 -0.000040562 0.000023956 2 8 0.000000870 -0.000068133 0.000034140 3 1 0.000004054 0.000007678 0.000063842 4 1 -0.000020062 -0.000077867 0.000017097 5 6 0.000092299 -0.000119610 0.000035792 6 1 0.000097652 -0.000140678 0.000032119 7 1 0.000148687 -0.000109879 0.000020787 8 1 0.000057860 -0.000175273 0.000039959 9 6 -0.000147943 0.000055785 -0.000219591 10 7 0.000006763 0.000007696 0.000032716 11 1 0.000023582 -0.000006590 0.000033583 12 6 0.000004914 0.000068001 -0.000048331 13 1 -0.000027702 0.000058398 -0.000015845 14 1 0.000091713 0.000056322 -0.000091439 15 1 -0.000037416 0.000129755 -0.000090481 16 8 0.000199956 0.000032051 0.000048720 17 1 -0.000050192 0.000089393 -0.000088846 18 6 -0.000181983 -0.000117427 -0.000007985 19 1 -0.000024839 -0.000288956 -0.000006777 20 1 -0.000313412 -0.000038703 -0.000045195 21 1 -0.000200520 -0.000197661 0.000023909 22 8 0.000158448 0.000653412 0.000052968 23 8 0.000071129 -0.000029455 -0.000013075 24 1 0.000012408 -0.000040594 0.000064010 25 7 -0.000001389 0.000018441 0.000064397 26 1 -0.000016609 0.000056581 0.000080771 27 6 -0.000003456 0.000045455 -0.000000805 28 1 0.000035848 0.000047410 -0.000037184 29 1 -0.000030655 0.000094864 -0.000008169 30 1 0.000011770 0.000030146 0.000004955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000653412 RMS 0.000113186 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: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09986 NET REACTION COORDINATE UP TO THIS POINT = 2.49757 # 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 6 0 -1.441568 -1.184896 -0.331073 2 8 0 -1.675116 0.050214 -1.102967 3 1 0 -0.332136 1.143075 -1.092658 4 1 0 -1.965447 -0.224284 -1.976744 5 6 0 -2.781678 -1.883689 -0.168395 6 1 0 -3.141808 -2.204230 -1.147907 7 1 0 -2.658498 -2.761964 0.465650 8 1 0 -3.520407 -1.214614 0.273631 9 6 0 2.551680 -0.526868 -0.115010 10 7 0 -0.858037 -0.822345 0.921556 11 1 0 0.095732 -0.493419 0.803580 12 6 0 -1.618440 0.059189 1.791914 13 1 0 -0.962692 0.394782 2.597026 14 1 0 -2.026215 0.944249 1.282839 15 1 0 -2.452157 -0.476393 2.253614 16 8 0 -0.608135 -2.000884 -1.057161 17 1 0 0.303712 -1.632095 -1.053928 18 6 0 3.958687 -0.985453 0.221700 19 1 0 4.559699 -0.145566 0.572122 20 1 0 3.904257 -1.719237 1.030959 21 1 0 4.426003 -1.459117 -0.641220 22 8 0 1.937087 -1.079453 -1.047032 23 8 0 2.074106 0.413277 0.600375 24 1 0 0.940976 1.996983 -1.753577 25 7 0 0.465475 1.776930 -0.883444 26 1 0 1.152004 1.199551 -0.251077 27 6 0 0.003127 2.990049 -0.183986 28 1 0 -0.718613 3.529918 -0.795216 29 1 0 -0.467677 2.686911 0.749697 30 1 0 0.856074 3.629377 0.036735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.475080 0.000000 3 H 2.688922 1.731487 0.000000 4 H 1.976223 0.960795 2.306292 0.000000 5 C 1.520089 2.416172 4.001977 2.586501 0.000000 6 H 2.144079 2.689930 4.370556 2.447649 1.091734 7 H 2.145421 3.366889 4.805165 3.589628 1.090207 8 H 2.165207 2.626768 4.194104 2.909096 1.090307 9 C 4.052865 4.378914 3.472881 4.895105 5.503501 10 N 1.428647 2.351100 2.862954 3.159775 2.452517 11 H 2.031962 2.658263 2.541044 3.471468 3.340220 12 C 2.467003 2.895450 3.339183 3.795201 2.995114 13 H 3.361320 3.783679 3.817239 4.723148 4.018419 14 H 2.734919 2.571895 2.924453 3.463242 3.267115 15 H 2.864240 3.485361 4.279568 4.265721 2.820495 16 O 1.373918 2.312476 3.156250 2.417485 2.351154 17 H 1.941265 2.597754 2.847344 2.825350 3.219798 18 C 5.432135 5.879378 4.966823 6.364582 6.811132 19 H 6.157205 6.458883 5.325611 7.005743 7.580583 20 H 5.542427 6.230088 5.536209 6.762735 6.794646 21 H 5.882158 6.301979 5.441974 6.645229 7.235640 22 O 3.455289 3.785140 3.176647 4.101884 4.866779 23 O 3.972621 4.133988 3.031331 4.833841 5.426389 24 H 4.221894 3.325228 1.669368 3.664850 5.606298 25 N 3.565718 2.758962 1.040061 3.333098 4.945243 26 H 3.524004 3.168486 1.707079 3.837152 4.998706 27 C 4.420288 3.507657 2.085522 4.173871 5.613262 28 H 4.792448 3.621871 2.436156 4.128514 5.827202 29 H 4.136111 3.441286 2.407504 4.260499 5.204602 30 H 5.347118 4.529487 2.978099 5.183221 6.608269 6 7 8 9 10 6 H 0.000000 7 H 1.774323 0.000000 8 H 1.772977 1.781586 0.000000 9 C 6.024635 5.699016 6.123257 0.000000 10 N 3.377557 2.685449 2.768013 3.576024 0.000000 11 H 4.149318 3.584170 3.725242 2.622329 1.015768 12 C 4.010768 3.286274 2.746859 4.622740 1.453560 13 H 5.052517 4.169361 3.811853 4.533805 2.073536 14 H 4.131101 3.847544 2.812792 5.007523 2.148492 15 H 3.877032 2.909162 2.367797 5.536363 2.106010 16 O 2.543438 2.664993 3.297052 3.611760 2.316620 17 H 3.493963 3.515738 4.069470 2.675155 2.430616 18 C 7.333367 6.855848 7.482784 1.517676 4.870035 19 H 8.155354 7.678492 8.155983 2.156311 5.471014 20 H 7.391191 6.669079 7.480229 2.136457 4.847250 21 H 7.621265 7.287848 8.002635 2.158488 5.546966 22 O 5.202929 5.122349 5.616641 1.245689 3.428435 23 O 6.092093 5.700689 5.835698 1.274255 3.198028 24 H 5.889496 6.366221 5.858999 3.413077 4.282686 25 N 5.378854 5.672814 5.116191 3.201599 3.430151 26 H 5.552193 5.543215 5.285351 2.226686 3.082758 27 C 6.148195 6.371180 5.504898 4.343799 4.061795 28 H 6.235119 6.703783 5.612759 5.254999 4.680698 29 H 5.888560 5.879678 4.976715 4.493619 3.535080 30 H 7.170593 7.306533 6.532530 4.491379 4.851691 11 12 13 14 15 11 H 0.000000 12 C 2.054401 0.000000 13 H 2.263981 1.091253 0.000000 14 H 2.607534 1.099440 1.777662 0.000000 15 H 2.931659 1.093206 1.759371 1.772584 0.000000 16 O 2.496044 3.658120 4.383835 4.019995 4.084816 17 H 2.188647 3.828045 4.363654 4.186477 4.457611 18 C 3.937398 5.887376 5.636240 6.377211 6.744386 19 H 4.483478 6.300731 5.906692 6.713201 7.218239 20 H 4.007393 5.851669 5.532525 6.506005 6.591172 21 H 4.665969 6.690343 6.554480 7.149076 7.526945 22 O 2.675592 4.690191 4.884798 5.023090 5.524799 23 O 2.185716 3.896157 3.634432 4.190504 4.900181 24 H 3.668187 4.782903 5.011861 4.374048 5.804181 25 N 2.852586 3.801430 4.007950 3.405093 4.840575 26 H 2.257025 3.626238 3.637483 3.538242 4.698111 27 C 3.621935 3.888908 3.924570 3.233436 4.897605 28 H 4.405286 4.421412 4.625576 3.565644 5.324572 29 H 3.230299 3.052113 2.985217 2.397947 4.025720 30 H 4.261880 4.685095 4.508392 4.131619 5.719816 16 17 18 19 20 16 O 0.000000 17 H 0.983607 0.000000 18 C 4.849996 3.924820 0.000000 19 H 5.727415 4.792413 1.090606 0.000000 20 H 4.980086 4.161522 1.093756 1.765383 0.000000 21 H 5.080263 4.146508 1.089666 1.793179 1.770894 22 O 2.706898 1.724347 2.388595 3.220543 2.932086 23 O 3.971149 3.170893 2.377286 2.547798 2.842969 24 H 4.343695 3.750443 4.680088 4.805678 5.508627 25 N 3.931246 3.417116 4.588533 4.751561 5.264347 26 H 3.740407 3.063068 3.588207 3.754914 4.211631 27 C 5.103478 4.712894 5.622780 5.582663 6.234764 28 H 5.538103 5.268629 6.580260 6.575665 7.229071 29 H 5.025921 4.743618 5.775616 5.773124 6.213458 30 H 5.919490 5.401642 5.563908 5.315418 6.235990 21 22 23 24 25 21 H 0.000000 22 O 2.550202 0.000000 23 O 3.252512 2.227323 0.000000 24 H 5.032631 3.309970 3.055029 0.000000 25 N 5.120201 3.217348 2.578559 1.015705 0.000000 26 H 4.235539 2.538456 1.481037 1.714041 1.097532 27 C 6.290149 4.587581 3.397636 2.080711 1.474674 28 H 7.168072 5.325641 4.411395 2.454095 2.117265 29 H 6.562949 4.816287 3.413557 2.954096 2.089494 30 H 6.252742 4.951385 3.484909 2.424281 2.104960 26 27 28 29 30 26 H 0.000000 27 C 2.128451 0.000000 28 H 3.037417 1.089022 0.000000 29 H 2.416021 1.088721 1.777747 0.000000 30 H 2.464643 1.088566 1.783725 1.774506 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9802493 0.5843266 0.4664398 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 837.1456392572 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 837.1246243608 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.85D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000515 0.003075 -0.000175 Rot= 1.000000 -0.000310 -0.000214 -0.000459 Ang= -0.07 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13623483. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2113. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1523 1402. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2113. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2094 82. Error on total polarization charges = 0.00571 SCF Done: E(RwB97XD) = -649.917239639 A.U. after 14 cycles NFock= 14 Conv=0.47D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000046333 -0.000035457 0.000023497 2 8 0.000001823 -0.000060096 0.000018841 3 1 -0.000003886 0.000012469 0.000069072 4 1 0.000001773 -0.000067928 0.000022928 5 6 0.000092626 -0.000111657 0.000028274 6 1 0.000100734 -0.000128497 0.000027042 7 1 0.000148705 -0.000105844 0.000017502 8 1 0.000058225 -0.000162358 0.000037009 9 6 -0.000090488 0.000088837 -0.000139285 10 7 0.000016846 0.000007467 0.000030147 11 1 0.000025201 -0.000002093 0.000035577 12 6 0.000007572 0.000061390 -0.000040690 13 1 -0.000023957 0.000057140 -0.000011967 14 1 0.000076387 0.000055288 -0.000083481 15 1 -0.000034163 0.000112059 -0.000076262 16 8 0.000147607 0.000019690 0.000040909 17 1 0.000003653 0.000098255 -0.000075114 18 6 -0.000152356 -0.000119116 -0.000013870 19 1 -0.000011808 -0.000249676 -0.000001315 20 1 -0.000291971 -0.000071663 -0.000025269 21 1 -0.000185841 -0.000197509 0.000011699 22 8 0.000062536 0.000492474 -0.000069144 23 8 0.000039954 0.000004047 0.000021954 24 1 0.000007459 -0.000037148 0.000063292 25 7 -0.000008324 0.000022057 0.000064946 26 1 -0.000019372 0.000055077 0.000087933 27 6 -0.000008256 0.000056771 -0.000004748 28 1 0.000027354 0.000050537 -0.000045973 29 1 -0.000038014 0.000110349 -0.000007902 30 1 0.000003646 0.000045136 -0.000005602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492474 RMS 0.000095370 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: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09987 NET REACTION COORDINATE UP TO THIS POINT = 2.59744 # 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 6 0 -1.438337 -1.186934 -0.329705 2 8 0 -1.674880 0.046843 -1.101827 3 1 0 -0.332577 1.143978 -1.088171 4 1 0 -1.964869 -0.228408 -1.975470 5 6 0 -2.775926 -1.890569 -0.166903 6 1 0 -3.135452 -2.212021 -1.146338 7 1 0 -2.649157 -2.768649 0.466714 8 1 0 -3.516841 -1.224444 0.275916 9 6 0 2.549671 -0.519010 -0.118643 10 7 0 -0.856528 -0.821995 0.923309 11 1 0 0.097378 -0.493409 0.805826 12 6 0 -1.617808 0.062855 1.789634 13 1 0 -0.964050 0.398300 2.596420 14 1 0 -2.021842 0.947898 1.277581 15 1 0 -2.454402 -0.469929 2.249328 16 8 0 -0.602023 -2.001062 -1.054790 17 1 0 0.306677 -1.624854 -1.058275 18 6 0 3.950842 -0.992904 0.220771 19 1 0 4.560160 -0.159473 0.572520 20 1 0 3.886374 -1.725392 1.030524 21 1 0 4.414952 -1.471733 -0.640979 22 8 0 1.935106 -1.055760 -1.060361 23 8 0 2.075445 0.416645 0.604662 24 1 0 0.941342 1.994892 -1.749810 25 7 0 0.464597 1.778309 -0.879454 26 1 0 1.150971 1.202650 -0.245167 27 6 0 0.002575 2.994003 -0.184380 28 1 0 -0.717202 3.533309 -0.798404 29 1 0 -0.470308 2.694236 0.749351 30 1 0 0.856114 3.632629 0.036123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.474561 0.000000 3 H 2.689075 1.733687 0.000000 4 H 1.975994 0.960786 2.309788 0.000000 5 C 1.520116 2.416599 4.003394 2.586795 0.000000 6 H 2.144270 2.690301 4.372896 2.447947 1.091734 7 H 2.145272 3.366977 4.805503 3.589616 1.090214 8 H 2.165263 2.628148 4.196390 2.910231 1.090305 9 C 4.049058 4.374205 3.465959 4.890126 5.499590 10 N 1.428890 2.350693 2.861054 3.159698 2.452448 11 H 2.031951 2.659307 2.540300 3.472563 3.339780 12 C 2.466937 2.892068 3.332028 3.792267 2.997521 13 H 3.361566 3.782306 3.811956 4.721926 4.019673 14 H 2.735206 2.567852 2.913562 3.459665 3.272930 15 H 2.863197 3.479216 4.271503 4.259917 2.821306 16 O 1.374036 2.312391 3.156738 2.418120 2.350832 17 H 1.941047 2.592882 2.841825 2.819793 3.219875 18 C 5.420694 5.871891 4.962588 6.356381 6.797464 19 H 6.152369 6.459236 5.328767 7.005213 7.573744 20 H 5.522020 6.214120 5.524645 6.746407 6.771068 21 H 5.868474 6.293212 5.438838 6.635423 7.218650 22 O 3.454155 3.774845 3.159432 4.090446 4.867135 23 O 3.973811 4.136883 3.032041 4.837078 5.427187 24 H 4.219429 3.325567 1.668739 3.666067 5.605398 25 N 3.565956 2.761301 1.039915 3.336235 4.946654 26 H 3.524453 3.170992 1.707341 3.840617 4.999465 27 C 4.424656 3.513021 2.086087 4.178849 5.619557 28 H 4.797958 3.628313 2.437376 4.134328 5.835717 29 H 4.143057 3.447687 2.408061 4.266170 5.213045 30 H 5.350376 4.534173 2.978323 5.187683 6.613521 6 7 8 9 10 6 H 0.000000 7 H 1.774333 0.000000 8 H 1.773012 1.781530 0.000000 9 C 6.020221 5.694850 6.120120 0.000000 10 N 3.377737 2.685416 2.767372 3.574864 0.000000 11 H 4.149188 3.582619 3.725291 2.620885 1.015729 12 C 4.012260 3.291080 2.748600 4.620386 1.453625 13 H 5.053415 4.171906 3.812451 4.534232 2.073640 14 H 4.135287 3.855353 2.820890 4.999999 2.148485 15 H 3.876759 2.915434 2.364830 5.536284 2.106058 16 O 2.543845 2.663629 3.296980 3.606386 2.316862 17 H 3.492961 3.517217 4.069359 2.671482 2.433989 18 C 7.319208 6.839133 7.471475 1.517584 4.861438 19 H 8.147998 7.667675 8.152305 2.156163 5.468317 20 H 7.367603 6.642245 7.458416 2.136052 4.829362 21 H 7.603421 7.267090 7.988440 2.158654 5.536935 22 O 5.201432 5.126540 5.615854 1.246042 3.432610 23 O 6.093385 5.699736 5.837372 1.274171 3.198786 24 H 5.889189 6.363645 5.860297 3.401048 4.279340 25 N 5.380921 5.672958 5.118910 3.194377 3.428835 26 H 5.553873 5.542469 5.286849 2.221820 3.081327 27 C 6.154288 6.376815 5.513026 4.339733 4.065327 28 H 6.243221 6.711754 5.623909 5.249365 4.685337 29 H 5.896438 5.888156 4.986136 4.494290 3.541654 30 H 7.175705 7.310861 6.539984 4.486446 4.854268 11 12 13 14 15 11 H 0.000000 12 C 2.054062 0.000000 13 H 2.264509 1.091251 0.000000 14 H 2.605957 1.099429 1.777729 0.000000 15 H 2.931864 1.093191 1.759388 1.772466 0.000000 16 O 2.494809 3.658185 4.383987 4.018981 4.085691 17 H 2.190626 3.829176 4.366314 4.182974 4.460677 18 C 3.929501 5.880972 5.633412 6.368400 6.739117 19 H 4.481336 6.300642 5.909668 6.711641 7.218874 20 H 3.990584 5.836959 5.521658 6.489571 6.577774 21 H 4.657447 6.682592 6.550682 7.139174 7.519675 22 O 2.678832 4.690093 4.887888 5.013787 5.528564 23 O 2.186646 3.894798 3.634002 4.186026 4.900047 24 H 3.665405 4.775948 5.006929 4.363685 5.796510 25 N 2.852319 3.795158 4.003393 3.394813 4.833674 26 H 2.256383 3.620177 3.632480 3.528512 4.692413 27 C 3.626506 3.887674 3.924906 3.228334 4.894742 28 H 4.410392 4.421887 4.627532 3.563165 5.322824 29 H 3.238293 3.053378 2.987770 2.394991 4.024736 30 H 4.265245 4.683843 4.508770 4.126940 5.717410 16 17 18 19 20 16 O 0.000000 17 H 0.983505 0.000000 18 C 4.834462 3.913471 0.000000 19 H 5.717317 4.785284 1.090689 0.000000 20 H 4.956837 4.145771 1.093798 1.765179 0.000000 21 H 5.061765 4.132252 1.089627 1.793235 1.771344 22 O 2.707518 1.725008 2.389235 3.218778 2.937287 23 O 3.970885 3.172005 2.377250 2.550833 2.837102 24 H 4.339663 3.739462 4.676239 4.809402 5.499453 25 N 3.930911 3.411514 4.587377 4.757821 5.256662 26 H 3.740622 3.060843 3.588432 3.761191 4.205146 27 C 5.106254 4.710628 5.625691 5.593647 6.231579 28 H 5.541504 5.265217 6.581487 6.585334 7.224392 29 H 5.031710 4.746130 5.781088 5.786237 6.212315 30 H 5.920704 5.398214 5.568393 5.328012 6.235359 21 22 23 24 25 21 H 0.000000 22 O 2.549225 0.000000 23 O 3.254364 2.227100 0.000000 24 H 5.031199 3.281673 3.052964 0.000000 25 N 5.121030 3.197979 2.579062 1.015733 0.000000 26 H 4.238227 2.525832 1.481440 1.713342 1.097640 27 C 6.294470 4.571936 3.400317 2.080884 1.474621 28 H 7.170372 5.306874 4.413736 2.454113 2.117367 29 H 6.569177 4.808695 3.418950 2.954259 2.089492 30 H 6.259257 4.934317 3.486052 2.424666 2.104774 26 27 28 29 30 26 H 0.000000 27 C 2.128721 0.000000 28 H 3.037781 1.089016 0.000000 29 H 2.417114 1.088730 1.777792 0.000000 30 H 2.463911 1.088574 1.783711 1.774450 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9795245 0.5853942 0.4670928 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 837.3653716899 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 837.3443391371 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.85D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000518 0.002868 -0.000152 Rot= 1.000000 -0.000310 -0.000213 -0.000431 Ang= -0.07 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13687488. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2130. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1116 1067. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2130. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1760 749. Error on total polarization charges = 0.00571 SCF Done: E(RwB97XD) = -649.917323162 A.U. after 14 cycles NFock= 14 Conv=0.43D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000042869 -0.000031650 0.000022846 2 8 0.000004923 -0.000058805 0.000018051 3 1 -0.000008591 0.000018209 0.000072351 4 1 0.000015245 -0.000062147 0.000017915 5 6 0.000091898 -0.000101169 0.000028633 6 1 0.000099327 -0.000116368 0.000023280 7 1 0.000142529 -0.000094425 0.000011324 8 1 0.000061434 -0.000154003 0.000033394 9 6 -0.000144911 0.000033516 -0.000205516 10 7 0.000012096 0.000010801 0.000030633 11 1 0.000025088 -0.000000439 0.000035791 12 6 0.000007615 0.000054107 -0.000037808 13 1 -0.000022715 0.000054056 -0.000012302 14 1 0.000068836 0.000043609 -0.000070145 15 1 -0.000023220 0.000099788 -0.000070098 16 8 0.000186645 0.000044513 0.000038459 17 1 -0.000029997 0.000068577 -0.000066424 18 6 -0.000168698 -0.000116761 -0.000013959 19 1 -0.000040795 -0.000264878 -0.000010427 20 1 -0.000267399 -0.000049756 -0.000047374 21 1 -0.000182847 -0.000181044 0.000012699 22 8 0.000154094 0.000525446 0.000092253 23 8 0.000046622 -0.000063755 -0.000032530 24 1 0.000000616 -0.000037595 0.000069185 25 7 -0.000009283 0.000031384 0.000067198 26 1 -0.000028492 0.000063205 0.000079307 27 6 -0.000015625 0.000059662 -0.000007975 28 1 0.000023905 0.000048820 -0.000049993 29 1 -0.000038992 0.000122140 -0.000014833 30 1 -0.000002176 0.000054965 -0.000013934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525446 RMS 0.000099663 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: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 2.69739 # 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 6 0 -1.434850 -1.188880 -0.328333 2 8 0 -1.674443 0.043575 -1.100712 3 1 0 -0.333333 1.145240 -1.083206 4 1 0 -1.963465 -0.232505 -1.974405 5 6 0 -2.769882 -1.897378 -0.165504 6 1 0 -3.128774 -2.219614 -1.144913 7 1 0 -2.639495 -2.775325 0.467564 8 1 0 -3.512980 -1.234289 0.278194 9 6 0 2.547516 -0.511874 -0.122153 10 7 0 -0.854858 -0.821567 0.925084 11 1 0 0.099187 -0.493277 0.808206 12 6 0 -1.617113 0.066357 1.787483 13 1 0 -0.965340 0.401819 2.595860 14 1 0 -2.017699 0.951293 1.272583 15 1 0 -2.456363 -0.463857 2.245250 16 8 0 -0.595620 -2.001052 -1.052449 17 1 0 0.309950 -1.617856 -1.062266 18 6 0 3.942756 -1.000767 0.219706 19 1 0 4.560144 -0.173861 0.572870 20 1 0 3.868568 -1.731993 1.029754 21 1 0 4.403562 -1.484454 -0.641039 22 8 0 1.933219 -1.033249 -1.072894 23 8 0 2.076516 0.419401 0.608636 24 1 0 0.941442 1.992841 -1.745805 25 7 0 0.463457 1.780076 -0.875157 26 1 0 1.149615 1.206123 -0.239076 27 6 0 0.001754 2.998633 -0.185003 28 1 0 -0.716032 3.537032 -0.802138 29 1 0 -0.473276 2.702692 0.748864 30 1 0 0.855836 3.636716 0.034999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.474083 0.000000 3 H 2.689105 1.735669 0.000000 4 H 1.975763 0.960778 2.312952 0.000000 5 C 1.520129 2.417002 4.004556 2.587322 0.000000 6 H 2.144433 2.690549 4.374990 2.448388 1.091733 7 H 2.145095 3.367048 4.805632 3.589730 1.090214 8 H 2.165308 2.629550 4.198300 2.911833 1.090298 9 C 4.044760 4.369330 3.459616 4.884448 5.495109 10 N 1.429113 2.350328 2.858942 3.159595 2.452360 11 H 2.031958 2.660440 2.539538 3.473537 3.339336 12 C 2.466884 2.888853 3.324596 3.789602 2.999881 13 H 3.361795 3.780980 3.806263 4.720799 4.020922 14 H 2.735505 2.564041 2.902490 3.456480 3.278537 15 H 2.862250 3.473376 4.263223 4.254640 2.822235 16 O 1.374145 2.312291 3.157355 2.418421 2.350497 17 H 1.940877 2.588368 2.837067 2.814179 3.219888 18 C 5.408731 5.864050 4.958614 6.347266 6.783200 19 H 6.146738 6.458965 5.331860 7.003536 7.566042 20 H 5.501419 6.198105 5.513533 6.729491 6.747222 21 H 5.854247 6.283973 5.435897 6.624520 7.201037 22 O 3.452894 3.765043 3.143752 4.078977 4.867158 23 O 3.974188 4.139180 3.032580 4.839269 5.427184 24 H 4.216555 3.325453 1.668087 3.666457 5.604023 25 N 3.566130 2.763499 1.039796 3.338979 4.947904 26 H 3.524694 3.173206 1.707453 3.843473 4.999959 27 C 4.429406 3.518597 2.086653 4.183814 5.626124 28 H 4.803690 3.634823 2.438468 4.140013 5.844349 29 H 4.150821 3.454654 2.408677 4.272264 5.222175 30 H 5.354029 4.539032 2.978584 5.192016 6.619080 6 7 8 9 10 6 H 0.000000 7 H 1.774342 0.000000 8 H 1.773051 1.781468 0.000000 9 C 6.015204 5.689997 6.116516 0.000000 10 N 3.377886 2.685410 2.766662 3.573341 0.000000 11 H 4.149053 3.581084 3.725286 2.619204 1.015695 12 C 4.013692 3.295846 2.750262 4.617921 1.453676 13 H 5.054279 4.174528 3.812990 4.534599 2.073734 14 H 4.139254 3.862948 2.828683 4.992728 2.148485 15 H 3.876599 2.921744 2.362057 5.535856 2.106089 16 O 2.544246 2.662211 3.296896 3.600334 2.317116 17 H 3.491957 3.518429 4.069244 2.667155 2.437296 18 C 7.304403 6.821768 7.459621 1.517424 4.852501 19 H 8.139738 7.655946 8.147802 2.155917 5.464963 20 H 7.343687 6.615095 7.436383 2.135593 4.811505 21 H 7.584882 7.245689 7.973657 2.158717 5.526585 22 O 5.199655 5.130064 5.614885 1.246235 3.436582 23 O 6.093798 5.697977 5.838351 1.274036 3.198921 24 H 5.888336 6.360623 5.861127 3.389589 4.275656 25 N 5.382788 5.672997 5.121393 3.188002 3.427443 26 H 5.555252 5.541536 5.288003 2.217952 3.079725 27 C 6.160498 6.382839 5.521371 4.336878 4.069399 28 H 6.251223 6.719948 5.635205 5.244689 4.690411 29 H 5.904841 5.897483 4.996113 4.496364 3.549234 30 H 7.180940 7.315649 6.547701 4.482999 4.857470 11 12 13 14 15 11 H 0.000000 12 C 2.053743 0.000000 13 H 2.264977 1.091246 0.000000 14 H 2.604541 1.099410 1.777763 0.000000 15 H 2.932029 1.093168 1.759395 1.772331 0.000000 16 O 2.493628 3.658256 4.384135 4.018012 4.086581 17 H 2.192662 3.830302 4.368906 4.179712 4.463615 18 C 3.921339 5.874421 5.630520 6.359725 6.733485 19 H 4.478566 6.300119 5.912264 6.709962 7.218886 20 H 3.973882 5.822449 5.511126 6.473571 6.564324 21 H 4.648697 6.674673 6.546804 7.129334 7.512047 22 O 2.682122 4.689962 4.890891 5.004939 5.531971 23 O 2.186925 3.893227 3.633490 4.181665 4.899554 24 H 3.662396 4.768823 5.001722 4.353390 5.788692 25 N 2.852111 3.788833 3.998626 3.384642 4.826750 26 H 2.255695 3.613972 3.627231 3.518797 4.686554 27 C 3.631720 3.887117 3.925801 3.224027 4.892576 28 H 4.416014 4.423084 4.630130 3.561580 5.321883 29 H 3.247377 3.055709 2.991244 2.393099 4.024778 30 H 4.269334 4.683390 4.509906 4.123143 5.715817 16 17 18 19 20 16 O 0.000000 17 H 0.983357 0.000000 18 C 4.818278 3.901478 0.000000 19 H 5.706329 4.777336 1.090718 0.000000 20 H 4.933248 4.129569 1.093789 1.764879 0.000000 21 H 5.042614 4.117389 1.089576 1.793250 1.771735 22 O 2.707782 1.725364 2.389583 3.216803 2.941930 23 O 3.969648 3.172237 2.377183 2.553752 2.831482 24 H 4.335260 3.728691 4.672558 4.813092 5.490554 25 N 3.930649 3.406540 4.586647 4.764189 5.249581 26 H 3.740774 3.059009 3.589217 3.767668 4.199424 27 C 5.109419 4.709198 5.629430 5.605177 6.229503 28 H 5.545045 5.262430 6.583318 6.595408 7.220596 29 H 5.038343 4.749818 5.787655 5.800074 6.212644 30 H 5.922305 5.395601 5.573997 5.341508 6.236115 21 22 23 24 25 21 H 0.000000 22 O 2.548074 0.000000 23 O 3.255994 2.226718 0.000000 24 H 5.029747 3.254789 3.050819 0.000000 25 N 5.122148 3.180267 2.579736 1.015759 0.000000 26 H 4.241338 2.514771 1.482124 1.712452 1.097649 27 C 6.299361 4.557958 3.403959 2.081041 1.474572 28 H 7.172971 5.289547 4.416812 2.454028 2.117409 29 H 6.576289 4.802840 3.425568 2.954435 2.089529 30 H 6.266560 4.919020 3.488586 2.425060 2.104627 26 27 28 29 30 26 H 0.000000 27 C 2.129226 0.000000 28 H 3.038226 1.089011 0.000000 29 H 2.418579 1.088734 1.777824 0.000000 30 H 2.463576 1.088580 1.783677 1.774413 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9785345 0.5865762 0.4677412 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 837.5884800233 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 837.5674316194 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.85D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000560 0.002693 -0.000088 Rot= 1.000000 -0.000303 -0.000204 -0.000409 Ang= -0.06 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13687488. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 2128. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2128 1312. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 2128. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2098 1551. Error on total polarization charges = 0.00571 SCF Done: E(RwB97XD) = -649.917401149 A.U. after 14 cycles NFock= 14 Conv=0.39D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000043417 -0.000028539 0.000021268 2 8 0.000007969 -0.000054574 0.000015868 3 1 -0.000012383 0.000022140 0.000072891 4 1 0.000025471 -0.000057053 0.000014456 5 6 0.000088836 -0.000092331 0.000026447 6 1 0.000095483 -0.000105068 0.000019883 7 1 0.000135524 -0.000086586 0.000007535 8 1 0.000061430 -0.000143182 0.000030731 9 6 -0.000130306 0.000019327 -0.000178958 10 7 0.000013925 0.000009614 0.000028130 11 1 0.000024206 0.000001292 0.000035220 12 6 0.000008371 0.000047206 -0.000032413 13 1 -0.000019677 0.000049593 -0.000010675 14 1 0.000062242 0.000039838 -0.000063624 15 1 -0.000018855 0.000086129 -0.000061203 16 8 0.000167933 0.000038245 0.000037509 17 1 -0.000019416 0.000064039 -0.000058330 18 6 -0.000160535 -0.000107670 -0.000012955 19 1 -0.000043932 -0.000253024 -0.000010457 20 1 -0.000246993 -0.000053208 -0.000047368 21 1 -0.000171759 -0.000168567 0.000007366 22 8 0.000139815 0.000468320 0.000078429 23 8 0.000041134 -0.000061778 -0.000026436 24 1 -0.000004758 -0.000033384 0.000069039 25 7 -0.000013309 0.000037950 0.000064003 26 1 -0.000029165 0.000062678 0.000076345 27 6 -0.000020042 0.000061266 -0.000010736 28 1 0.000020363 0.000047815 -0.000052453 29 1 -0.000039227 0.000128027 -0.000019192 30 1 -0.000005762 0.000061487 -0.000020321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468320 RMS 0.000091727 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: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 2.79727 # 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 6 0 -1.431174 -1.190803 -0.326937 2 8 0 -1.673748 0.040343 -1.099633 3 1 0 -0.334303 1.146773 -1.077899 4 1 0 -1.961329 -0.236613 -1.973517 5 6 0 -2.763674 -1.904073 -0.164168 6 1 0 -3.121934 -2.226955 -1.143593 7 1 0 -2.629716 -2.781951 0.468249 8 1 0 -3.508903 -1.244034 0.280481 9 6 0 2.545219 -0.505301 -0.125538 10 7 0 -0.853061 -0.821140 0.926894 11 1 0 0.101118 -0.493092 0.810693 12 6 0 -1.616345 0.069688 1.785461 13 1 0 -0.966537 0.405246 2.595373 14 1 0 -2.013649 0.954488 1.267814 15 1 0 -2.458106 -0.458115 2.241354 16 8 0 -0.589056 -2.001035 -1.050065 17 1 0 0.313409 -1.611094 -1.066045 18 6 0 3.934505 -1.008906 0.218572 19 1 0 4.559739 -0.188554 0.573300 20 1 0 3.850881 -1.739016 1.028697 21 1 0 4.392005 -1.497097 -0.641334 22 8 0 1.931395 -1.011549 -1.085004 23 8 0 2.077317 0.421615 0.612517 24 1 0 0.941330 1.990867 -1.741651 25 7 0 0.462136 1.782155 -0.870652 26 1 0 1.148018 1.209902 -0.232870 27 6 0 0.000723 3.003782 -0.185836 28 1 0 -0.715067 3.540983 -0.806322 29 1 0 -0.476490 2.712013 0.748234 30 1 0 0.855297 3.641471 0.033426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.473642 0.000000 3 H 2.689113 1.737461 0.000000 4 H 1.975542 0.960772 2.315838 0.000000 5 C 1.520133 2.417392 4.005547 2.588034 0.000000 6 H 2.144576 2.690691 4.376898 2.448926 1.091731 7 H 2.144896 3.367117 4.805660 3.589945 1.090214 8 H 2.165352 2.630995 4.199909 2.913827 1.090289 9 C 4.040071 4.364203 3.453691 4.878135 5.490210 10 N 1.429322 2.349998 2.856743 3.159480 2.452265 11 H 2.031975 2.661587 2.538804 3.474377 3.338900 12 C 2.466850 2.885814 3.317013 3.787182 3.002190 13 H 3.362017 3.779731 3.800330 4.719783 4.022154 14 H 2.735833 2.560469 2.891288 3.453649 3.283973 15 H 2.861388 3.467834 4.254837 4.249822 2.823244 16 O 1.374246 2.312193 3.158222 2.418487 2.350144 17 H 1.940746 2.584021 2.832931 2.808405 3.219885 18 C 5.396404 5.855859 4.954847 6.337393 6.768561 19 H 6.140519 6.458131 5.334904 7.000923 7.557728 20 H 5.480728 6.182024 5.502843 6.712100 6.723281 21 H 5.839698 6.274322 5.433104 6.612744 7.183109 22 O 3.451618 3.755495 3.129184 4.067344 4.867054 23 O 3.973912 4.140931 3.033030 4.840610 5.426533 24 H 4.213457 3.324961 1.667424 3.666178 5.602327 25 N 3.566332 2.765563 1.039700 3.341395 4.949065 26 H 3.524835 3.175139 1.707435 3.845816 5.000289 27 C 4.434499 3.524323 2.087224 4.188749 5.632886 28 H 4.809617 3.641371 2.439463 4.145570 5.853015 29 H 4.159253 3.462060 2.409348 4.278677 5.231820 30 H 5.358048 4.544008 2.978877 5.196224 6.624881 6 7 8 9 10 6 H 0.000000 7 H 1.774354 0.000000 8 H 1.773095 1.781409 0.000000 9 C 6.009755 5.684688 6.112526 0.000000 10 N 3.378020 2.685450 2.765898 3.571509 0.000000 11 H 4.148924 3.579609 3.725223 2.617310 1.015664 12 C 4.015062 3.300578 2.751836 4.615317 1.453724 13 H 5.055105 4.177206 3.813460 4.534852 2.073817 14 H 4.143038 3.870378 2.836214 4.985549 2.148499 15 H 3.876510 2.928066 2.359421 5.535130 2.106125 16 O 2.544652 2.660714 3.296803 3.593836 2.317374 17 H 3.490971 3.519510 4.069145 2.662387 2.440592 18 C 7.289202 6.804045 7.447378 1.517282 4.843321 19 H 8.130861 7.643626 8.142652 2.155689 5.461099 20 H 7.319635 6.587864 7.414260 2.135196 4.793738 21 H 7.565992 7.224029 7.958526 2.158778 5.516065 22 O 5.197767 5.133289 5.613862 1.246452 3.440521 23 O 6.093526 5.695596 5.838706 1.273904 3.198497 24 H 5.887089 6.357344 5.861586 3.378629 4.271810 25 N 5.384516 5.673030 5.123678 3.182277 3.426085 26 H 5.556428 5.540554 5.288879 2.214862 3.078067 27 C 6.166758 6.389190 5.529817 4.334946 4.073959 28 H 6.259063 6.728292 5.646508 5.240739 4.695870 29 H 5.913611 5.907489 5.006459 4.499479 3.557653 30 H 7.186248 7.320843 6.555565 4.480717 4.861241 11 12 13 14 15 11 H 0.000000 12 C 2.053429 0.000000 13 H 2.265387 1.091242 0.000000 14 H 2.603207 1.099400 1.777787 0.000000 15 H 2.932173 1.093149 1.759403 1.772222 0.000000 16 O 2.492520 3.658336 4.384279 4.017107 4.087468 17 H 2.194799 3.831458 4.371484 4.176639 4.466492 18 C 3.912995 5.867746 5.627541 6.351092 6.727592 19 H 4.475311 6.299210 5.914482 6.708080 7.218395 20 H 3.957344 5.808155 5.500895 6.457930 6.550920 21 H 4.639841 6.666665 6.542870 7.119517 7.504225 22 O 2.685588 4.689894 4.893924 4.996442 5.535221 23 O 2.186625 3.891374 3.632772 4.177245 4.898683 24 H 3.659300 4.761634 4.996392 4.343141 5.780832 25 N 2.852018 3.782534 3.993785 3.374549 4.819876 26 H 2.255042 3.607693 3.621846 3.509049 4.680619 27 C 3.637483 3.887137 3.927227 3.220311 4.890995 28 H 4.422065 4.424877 4.633316 3.560662 5.321588 29 H 3.257335 3.058921 2.995538 2.392011 4.025658 30 H 4.274054 4.683618 4.511741 4.120005 5.714909 16 17 18 19 20 16 O 0.000000 17 H 0.983236 0.000000 18 C 4.801705 3.889114 0.000000 19 H 5.694779 4.768899 1.090747 0.000000 20 H 4.909475 4.113151 1.093780 1.764596 0.000000 21 H 5.023145 4.102233 1.089531 1.793254 1.772102 22 O 2.707948 1.725599 2.389930 3.214885 2.946415 23 O 3.967740 3.171884 2.377126 2.556612 2.826139 24 H 4.330780 3.718179 4.669069 4.816820 5.482001 25 N 3.930614 3.402123 4.586260 4.770644 5.243068 26 H 3.741037 3.057576 3.590462 3.774312 4.194417 27 C 5.113016 4.708463 5.633813 5.617110 6.228398 28 H 5.548807 5.260144 6.585622 6.605784 7.217587 29 H 5.045729 4.754451 5.795055 5.814421 6.214214 30 H 5.924355 5.393692 5.580484 5.355693 6.238086 21 22 23 24 25 21 H 0.000000 22 O 2.546998 0.000000 23 O 3.257512 2.226394 0.000000 24 H 5.028294 3.228919 3.048791 0.000000 25 N 5.123471 3.163772 2.580634 1.015789 0.000000 26 H 4.244778 2.504927 1.483129 1.711446 1.097576 27 C 6.304661 4.545204 3.408401 2.081178 1.474533 28 H 7.175769 5.273232 4.420517 2.453844 2.117409 29 H 6.584053 4.798290 3.433114 2.954623 2.089605 30 H 6.274431 4.905045 3.492298 2.425447 2.104516 26 27 28 29 30 26 H 0.000000 27 C 2.129907 0.000000 28 H 3.038728 1.089010 0.000000 29 H 2.420316 1.088737 1.777851 0.000000 30 H 2.463559 1.088585 1.783625 1.774401 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9773143 0.5878385 0.4683848 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 837.8032869620 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 837.7822241160 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.86D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000585 0.002531 -0.000032 Rot= 1.000000 -0.000297 -0.000197 -0.000393 Ang= -0.06 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13636272. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 2127. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2128 1550. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 2127. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 1360 962. Error on total polarization charges = 0.00571 SCF Done: E(RwB97XD) = -649.917473782 A.U. after 13 cycles NFock= 13 Conv=0.99D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000043031 -0.000026115 0.000020187 2 8 0.000010809 -0.000051345 0.000013067 3 1 -0.000013318 0.000024025 0.000071942 4 1 0.000033263 -0.000052813 0.000012720 5 6 0.000084358 -0.000084238 0.000024441 6 1 0.000090275 -0.000094486 0.000017116 7 1 0.000126985 -0.000079666 0.000004896 8 1 0.000060145 -0.000131974 0.000028358 9 6 -0.000127213 0.000010978 -0.000169838 10 7 0.000014730 0.000008302 0.000026066 11 1 0.000023374 0.000001495 0.000034498 12 6 0.000008282 0.000041755 -0.000028123 13 1 -0.000016995 0.000044487 -0.000008876 14 1 0.000058564 0.000035139 -0.000058203 15 1 -0.000015260 0.000075766 -0.000054568 16 8 0.000159081 0.000036674 0.000035268 17 1 -0.000017897 0.000056270 -0.000051258 18 6 -0.000153115 -0.000096902 -0.000012125 19 1 -0.000047757 -0.000239674 -0.000009481 20 1 -0.000229433 -0.000055398 -0.000047427 21 1 -0.000160394 -0.000155657 0.000002311 22 8 0.000137644 0.000424770 0.000087636 23 8 0.000035397 -0.000065292 -0.000029141 24 1 -0.000008056 -0.000030791 0.000068454 25 7 -0.000015433 0.000041667 0.000061871 26 1 -0.000029953 0.000062102 0.000072691 27 6 -0.000022716 0.000060947 -0.000012391 28 1 0.000017742 0.000045376 -0.000052937 29 1 -0.000037924 0.000129917 -0.000022634 30 1 -0.000008213 0.000064682 -0.000024521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424770 RMS 0.000085965 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: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 2.89717 # 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 6 0 -1.427338 -1.192735 -0.325519 2 8 0 -1.672815 0.037115 -1.098567 3 1 0 -0.335451 1.148542 -1.072299 4 1 0 -1.958544 -0.240753 -1.972764 5 6 0 -2.757339 -1.910681 -0.162886 6 1 0 -3.114982 -2.234075 -1.142365 7 1 0 -2.619869 -2.788555 0.468784 8 1 0 -3.504638 -1.253691 0.282781 9 6 0 2.542791 -0.499182 -0.128836 10 7 0 -0.851153 -0.820772 0.928748 11 1 0 0.103158 -0.492938 0.813279 12 6 0 -1.615485 0.072880 1.783521 13 1 0 -0.967644 0.408536 2.594963 14 1 0 -2.009526 0.957551 1.263173 15 1 0 -2.459711 -0.452571 2.237531 16 8 0 -0.582361 -2.001033 -1.047658 17 1 0 0.317014 -1.604578 -1.069624 18 6 0 3.926090 -1.017202 0.217385 19 1 0 4.558936 -0.203453 0.573899 20 1 0 3.833215 -1.746396 1.027322 21 1 0 4.380322 -1.509538 -0.641841 22 8 0 1.929624 -0.990687 -1.096611 23 8 0 2.077873 0.423457 0.616195 24 1 0 0.941042 1.988965 -1.737360 25 7 0 0.460653 1.784510 -0.865971 26 1 0 1.146223 1.213937 -0.226555 27 6 0 -0.000476 3.009371 -0.186838 28 1 0 -0.714272 3.545133 -0.810859 29 1 0 -0.479887 2.722064 0.747492 30 1 0 0.854554 3.646779 0.031480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.473227 0.000000 3 H 2.689141 1.739109 0.000000 4 H 1.975314 0.960766 2.318493 0.000000 5 C 1.520131 2.417768 4.006423 2.588898 0.000000 6 H 2.144706 2.690737 4.378675 2.449539 1.091728 7 H 2.144688 3.367182 4.805646 3.590237 1.090214 8 H 2.165391 2.632466 4.201275 2.916150 1.090280 9 C 4.035049 4.358822 3.448100 4.871229 5.484968 10 N 1.429521 2.349704 2.854529 3.159352 2.452165 11 H 2.031993 2.662742 2.538157 3.475090 3.338464 12 C 2.466825 2.882880 3.309266 3.784934 3.004471 13 H 3.362232 3.778543 3.794218 4.718855 4.023371 14 H 2.736168 2.557029 2.879832 3.451061 3.289320 15 H 2.860571 3.462449 4.246295 4.245306 2.824301 16 O 1.374342 2.312084 3.159335 2.418323 2.349790 17 H 1.940636 2.579809 2.829380 2.802471 3.219863 18 C 5.383749 5.847312 4.951209 6.326811 6.753602 19 H 6.133768 6.456759 5.337872 6.997458 7.548865 20 H 5.459865 6.165767 5.492435 6.694172 6.699178 21 H 5.824890 6.264280 5.430396 6.600181 7.164952 22 O 3.450305 3.746191 3.115679 4.055600 4.866812 23 O 3.973085 4.142141 3.033297 4.841130 5.425352 24 H 4.210194 3.324157 1.666749 3.665332 5.600378 25 N 3.566593 2.767521 1.039619 3.343530 4.950176 26 H 3.524923 3.176836 1.707313 3.847719 5.000509 27 C 4.439917 3.530194 2.087806 4.193670 5.639839 28 H 4.815747 3.647982 2.440390 4.151045 5.861732 29 H 4.168293 3.469865 2.410077 4.285382 5.241937 30 H 5.362405 4.549096 2.979200 5.200329 6.630907 6 7 8 9 10 6 H 0.000000 7 H 1.774369 0.000000 8 H 1.773140 1.781353 0.000000 9 C 6.003955 5.679034 6.108200 0.000000 10 N 3.378143 2.685534 2.765081 3.569420 0.000000 11 H 4.148798 3.578185 3.725099 2.615230 1.015636 12 C 4.016383 3.305318 2.753345 4.612550 1.453772 13 H 5.055895 4.179937 3.813860 4.534996 2.073895 14 H 4.146700 3.877742 2.843611 4.978288 2.148511 15 H 3.876446 2.934440 2.356844 5.534157 2.106169 16 O 2.545082 2.659177 3.296708 3.586972 2.317638 17 H 3.490007 3.520480 4.069046 2.657267 2.443860 18 C 7.273678 6.786050 7.434778 1.517146 4.833909 19 H 8.121453 7.630796 8.136889 2.155489 5.456744 20 H 7.295396 6.560514 7.391967 2.134815 4.775960 21 H 7.546857 7.202226 7.943109 2.158823 5.505405 22 O 5.195782 5.136213 5.612762 1.246651 3.444368 23 O 6.092680 5.692761 5.838528 1.273768 3.197653 24 H 5.885525 6.353885 5.861728 3.368060 4.267870 25 N 5.386147 5.673104 5.125800 3.177093 3.424813 26 H 5.557459 5.539574 5.289529 2.212403 3.076406 27 C 6.173079 6.395858 5.538356 4.333765 4.078992 28 H 6.266781 6.736794 5.657818 5.237375 4.701712 29 H 5.922718 5.918118 5.017141 4.503438 3.566844 30 H 7.191632 7.326416 6.563560 4.479379 4.865546 11 12 13 14 15 11 H 0.000000 12 C 2.053108 0.000000 13 H 2.265760 1.091239 0.000000 14 H 2.601875 1.099397 1.777808 0.000000 15 H 2.932307 1.093134 1.759411 1.772141 0.000000 16 O 2.491460 3.658419 4.384422 4.016212 4.088355 17 H 2.196998 3.832603 4.374034 4.173636 4.469295 18 C 3.904453 5.860898 5.624433 6.342308 6.721478 19 H 4.471584 6.297858 5.916275 6.705797 7.217419 20 H 3.940849 5.793956 5.490854 6.442404 6.537546 21 H 4.630873 6.658538 6.538857 7.109555 7.496267 22 O 2.689129 4.689790 4.896908 4.988098 5.538262 23 O 2.185891 3.889273 3.631930 4.172609 4.897532 24 H 3.656180 4.754347 4.990978 4.332766 5.772866 25 N 2.852096 3.776219 3.988910 3.364357 4.812981 26 H 2.254476 3.601312 3.616361 3.499110 4.674583 27 C 3.643782 3.887615 3.929145 3.216952 4.889831 28 H 4.428548 4.427137 4.637032 3.560179 5.321737 29 H 3.268104 3.062861 3.000578 2.391491 4.027186 30 H 4.279376 4.684389 4.514208 4.117277 5.714515 16 17 18 19 20 16 O 0.000000 17 H 0.983125 0.000000 18 C 4.784808 3.876446 0.000000 19 H 5.682753 4.760066 1.090772 0.000000 20 H 4.885457 4.096457 1.093776 1.764351 0.000000 21 H 5.003447 4.086870 1.089491 1.793261 1.772437 22 O 2.708001 1.725719 2.390223 3.213039 2.950567 23 O 3.965275 3.171047 2.377069 2.559390 2.821083 24 H 4.326261 3.707943 4.665682 4.820557 5.473669 25 N 3.930805 3.398239 4.586121 4.777148 5.236986 26 H 3.741423 3.056531 3.592037 3.781049 4.189952 27 C 5.117006 4.708359 5.638672 5.629316 6.228056 28 H 5.552786 5.258330 6.588259 6.616356 7.215180 29 H 5.053781 4.759915 5.803082 5.829109 6.216774 30 H 5.926808 5.392415 5.587631 5.370377 6.241029 21 22 23 24 25 21 H 0.000000 22 O 2.545966 0.000000 23 O 3.258895 2.226092 0.000000 24 H 5.026762 3.204088 3.046706 0.000000 25 N 5.124919 3.148458 2.581604 1.015822 0.000000 26 H 4.248432 2.496213 1.484270 1.710351 1.097457 27 C 6.310227 4.533590 3.413407 2.081298 1.474499 28 H 7.178660 5.257899 4.424637 2.453594 2.117376 29 H 6.592293 4.794890 3.441360 2.954819 2.089709 30 H 6.282675 4.892285 3.496885 2.425824 2.104430 26 27 28 29 30 26 H 0.000000 27 C 2.130746 0.000000 28 H 3.039297 1.089012 0.000000 29 H 2.422281 1.088739 1.777875 0.000000 30 H 2.463813 1.088591 1.783559 1.774402 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9759046 0.5891787 0.4690230 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 838.0140092232 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 837.9929330048 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.86D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000602 0.002381 0.000015 Rot= 1.000000 -0.000288 -0.000190 -0.000381 Ang= -0.06 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13649067. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2131. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2131 1626. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2131. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2132 1610. Error on total polarization charges = 0.00571 SCF Done: E(RwB97XD) = -649.917541205 A.U. after 13 cycles NFock= 13 Conv=0.95D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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= 2.2705, EpsInf= 2.2374) 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845792829. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 1.11D-01 6.12D-02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 2.05D-02 5.09D-02. 87 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 4.43D-04 3.01D-03. 87 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.05D-06 2.26D-04. 87 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 2.80D-08 1.75D-05. 87 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.61D-10 1.46D-06. 80 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 7.42D-13 9.53D-08. 14 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.68D-15 8.66D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 616 with 93 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. D2PCM: C-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 6 0.000041605 -0.000024372 0.000018886 2 8 0.000012121 -0.000048604 0.000009875 3 1 -0.000013474 0.000025463 0.000069257 4 1 0.000038742 -0.000048543 0.000012048 5 6 0.000079203 -0.000076626 0.000022525 6 1 0.000084155 -0.000084771 0.000014702 7 1 0.000117608 -0.000072979 0.000002729 8 1 0.000057933 -0.000121118 0.000025954 9 6 -0.000114052 0.000005541 -0.000151017 10 7 0.000014306 0.000007174 0.000024381 11 1 0.000022478 0.000000945 0.000033335 12 6 0.000008420 0.000037404 -0.000025349 13 1 -0.000014883 0.000039202 -0.000007572 14 1 0.000055267 0.000028715 -0.000051480 15 1 -0.000011848 0.000068469 -0.000050515 16 8 0.000147666 0.000032725 0.000033638 17 1 -0.000015705 0.000049742 -0.000044994 18 6 -0.000144013 -0.000088820 -0.000008972 19 1 -0.000050943 -0.000225582 -0.000007402 20 1 -0.000211558 -0.000053842 -0.000048342 21 1 -0.000147822 -0.000140853 -0.000001769 22 8 0.000126015 0.000379345 0.000079618 23 8 0.000029551 -0.000060286 -0.000025079 24 1 -0.000011116 -0.000028242 0.000066877 25 7 -0.000016707 0.000043720 0.000057633 26 1 -0.000029058 0.000060117 0.000068471 27 6 -0.000024158 0.000059286 -0.000013134 28 1 0.000015508 0.000042493 -0.000051669 29 1 -0.000035469 0.000129033 -0.000025325 30 1 -0.000009772 0.000065265 -0.000027309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379345 RMS 0.000079071 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= -0.0000120581 Current lowest Hessian eigenvalue = 0.0000086673 Pt109 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 = 2.99707 # 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 6 0 -1.423366 -1.194679 -0.324060 2 8 0 -1.671615 0.033853 -1.097545 3 1 0 -0.336668 1.150437 -1.066534 4 1 0 -1.955227 -0.244948 -1.972125 5 6 0 -2.750933 -1.917148 -0.161655 6 1 0 -3.107999 -2.240924 -1.141214 7 1 0 -2.610096 -2.795054 0.469216 8 1 0 -3.500200 -1.263139 0.285057 9 6 0 2.540254 -0.493395 -0.132023 10 7 0 -0.849185 -0.820457 0.930657 11 1 0 0.105276 -0.492845 0.816013 12 6 0 -1.614569 0.075917 1.781687 13 1 0 -0.968686 0.411674 2.594642 14 1 0 -2.005389 0.960454 1.258712 15 1 0 -2.461201 -0.447243 2.233807 16 8 0 -0.575512 -2.001091 -1.045139 17 1 0 0.320688 -1.598236 -1.073083 18 6 0 3.917487 -1.025558 0.216148 19 1 0 4.557636 -0.218465 0.574705 20 1 0 3.815593 -1.753991 1.025634 21 1 0 4.368568 -1.521591 -0.642561 22 8 0 1.928091 -0.970092 -1.107971 23 8 0 2.078078 0.424775 0.619950 24 1 0 0.940686 1.987046 -1.732975 25 7 0 0.459102 1.787020 -0.861189 26 1 0 1.144267 1.218127 -0.220171 27 6 0 -0.001777 3.015211 -0.188029 28 1 0 -0.713619 3.549285 -0.815706 29 1 0 -0.483348 2.732589 0.746600 30 1 0 0.853663 3.652465 0.029150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.472820 0.000000 3 H 2.689191 1.740634 0.000000 4 H 1.975091 0.960758 2.320976 0.000000 5 C 1.520122 2.418103 4.007188 2.589826 0.000000 6 H 2.144845 2.690672 4.380318 2.450146 1.091725 7 H 2.144486 3.367225 4.805612 3.590549 1.090208 8 H 2.165398 2.633913 4.202390 2.918651 1.090266 9 C 4.029759 4.353167 3.442698 4.863851 5.479471 10 N 1.429700 2.349435 2.852344 3.159222 2.452045 11 H 2.032014 2.663918 2.537651 3.475750 3.338024 12 C 2.466808 2.880105 3.301513 3.782870 3.006694 13 H 3.362428 3.777447 3.788063 4.718026 4.024548 14 H 2.736516 2.553810 2.868360 3.448742 3.294522 15 H 2.859798 3.457283 4.237743 4.241084 2.825386 16 O 1.374450 2.311966 3.160638 2.418047 2.349478 17 H 1.940520 2.575575 2.826192 2.796329 3.219823 18 C 5.370767 5.838339 4.947530 6.315589 6.738360 19 H 6.126431 6.454739 5.340577 6.993170 7.539425 20 H 5.438860 6.149287 5.482165 6.675787 6.674994 21 H 5.809889 6.253817 5.427589 6.586953 7.146680 22 O 3.449234 3.737097 3.102819 4.043854 4.866795 23 O 3.971636 4.142802 3.033448 4.840964 5.423546 24 H 4.206799 3.323078 1.666040 3.664056 5.598198 25 N 3.566893 2.769371 1.039545 3.345454 4.951216 26 H 3.524935 3.178283 1.707067 3.849259 5.000596 27 C 4.445514 3.536111 2.088374 4.198524 5.646833 28 H 4.821893 3.654512 2.441205 4.156333 5.870292 29 H 4.177724 3.477934 2.410845 4.292275 5.252325 30 H 5.366975 4.554210 2.979523 5.204306 6.637026 6 7 8 9 10 6 H 0.000000 7 H 1.774388 0.000000 8 H 1.773171 1.781281 0.000000 9 C 5.997923 5.673203 6.103567 0.000000 10 N 3.378257 2.685660 2.764172 3.567149 0.000000 11 H 4.148693 3.576826 3.724879 2.613022 1.015612 12 C 4.017641 3.310005 2.754737 4.609658 1.453806 13 H 5.056635 4.182675 3.814150 4.535031 2.073951 14 H 4.150207 3.884948 2.850759 4.970985 2.148505 15 H 3.876391 2.940777 2.354322 5.532976 2.106201 16 O 2.545631 2.657665 3.296633 3.579794 2.317880 17 H 3.489066 3.521442 4.068908 2.651931 2.447144 18 C 7.257892 6.767903 7.421810 1.516968 4.824287 19 H 8.111515 7.617502 8.130434 2.155199 5.451863 20 H 7.271070 6.533215 7.369546 2.134423 4.758220 21 H 7.527626 7.180496 7.927470 2.158835 5.494684 22 O 5.194066 5.139373 5.611839 1.246779 3.448428 23 O 6.091227 5.689376 5.837670 1.273619 3.196249 24 H 5.883686 6.350290 5.861537 3.357716 4.263877 25 N 5.387668 5.673215 5.127711 3.172250 3.423634 26 H 5.558338 5.538603 5.289897 2.210398 3.074749 27 C 6.179332 6.402694 5.546806 4.333056 4.084350 28 H 6.274196 6.745243 5.668875 5.234346 4.707740 29 H 5.931987 5.929152 5.027947 4.507895 3.576570 30 H 7.196983 7.332244 6.571512 4.478697 4.870261 11 12 13 14 15 11 H 0.000000 12 C 2.052775 0.000000 13 H 2.266070 1.091234 0.000000 14 H 2.600571 1.099386 1.777813 0.000000 15 H 2.932409 1.093112 1.759414 1.772057 0.000000 16 O 2.490415 3.658490 4.384522 4.015349 4.089224 17 H 2.199312 3.833760 4.376577 4.170707 4.472047 18 C 3.895712 5.853871 5.621171 6.333375 6.715136 19 H 4.467328 6.295997 5.917555 6.703060 7.215887 20 H 3.924396 5.779865 5.480987 6.427003 6.524217 21 H 4.621841 6.650334 6.534775 7.099487 7.488221 22 O 2.692978 4.689850 4.899994 4.980006 5.541365 23 O 2.184586 3.886769 3.630751 4.167694 4.895917 24 H 3.653096 4.747061 4.985556 4.322434 5.764890 25 N 2.852365 3.769984 3.984084 3.354238 4.806153 26 H 2.254020 3.594893 3.610833 3.489101 4.668497 27 C 3.650482 3.888487 3.931485 3.213961 4.889033 28 H 4.435304 4.429723 4.641135 3.560046 5.322200 29 H 3.279439 3.067404 3.006236 2.391512 4.029270 30 H 4.285188 4.685643 4.517237 4.114963 5.714581 16 17 18 19 20 16 O 0.000000 17 H 0.982979 0.000000 18 C 4.767552 3.863553 0.000000 19 H 5.670173 4.750863 1.090758 0.000000 20 H 4.861169 4.079612 1.093739 1.764032 0.000000 21 H 4.983565 4.071432 1.089452 1.793215 1.772758 22 O 2.708309 1.726130 2.390411 3.211051 2.954562 23 O 3.962182 3.169756 2.376962 2.562033 2.816125 24 H 4.321714 3.697852 4.662211 4.824106 5.465380 25 N 3.931164 3.394705 4.586031 4.783486 5.231147 26 H 3.741869 3.055756 3.593779 3.787705 4.185870 27 C 5.121240 4.708631 5.643740 5.641513 6.228209 28 H 5.556833 5.256711 6.590983 6.626863 7.213116 29 H 5.062268 4.765896 5.811402 5.843782 6.219981 30 H 5.929531 5.391553 5.595167 5.385271 6.244661 21 22 23 24 25 21 H 0.000000 22 O 2.544934 0.000000 23 O 3.260156 2.225726 0.000000 24 H 5.024929 3.179664 3.044767 0.000000 25 N 5.126268 3.133767 2.582744 1.015846 0.000000 26 H 4.252127 2.488146 1.485670 1.709168 1.097267 27 C 6.315781 4.522535 3.418916 2.081398 1.474452 28 H 7.181392 5.242978 4.429136 2.453303 2.117291 29 H 6.600675 4.792110 3.450065 2.954996 2.089809 30 H 6.290994 4.880110 3.502317 2.426165 2.104345 26 27 28 29 30 26 H 0.000000 27 C 2.131657 0.000000 28 H 3.039852 1.089006 0.000000 29 H 2.424329 1.088723 1.777870 0.000000 30 H 2.464267 1.088594 1.783480 1.774403 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9743812 0.5905740 0.4696727 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 838.2271170360 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 838.2060280203 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.86D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000632 0.002264 0.000072 Rot= 1.000000 -0.000284 -0.000179 -0.000375 Ang= -0.06 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13585152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2106. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 2123 1503. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2106. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2127 2126. Error on total polarization charges = 0.00571 SCF Done: E(RwB97XD) = -649.917603527 A.U. after 13 cycles NFock= 13 Conv=0.98D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000042811 -0.000022983 0.000017377 2 8 0.000013872 -0.000041221 0.000009533 3 1 -0.000012899 0.000023878 0.000065663 4 1 0.000041302 -0.000046398 0.000009010 5 6 0.000073842 -0.000071499 0.000016873 6 1 0.000079294 -0.000076461 0.000012359 7 1 0.000109728 -0.000070382 0.000002440 8 1 0.000053144 -0.000108795 0.000024468 9 6 -0.000074877 0.000034047 -0.000098777 10 7 0.000017990 0.000004542 0.000022083 11 1 0.000022804 0.000000294 0.000032346 12 6 0.000009550 0.000033565 -0.000021986 13 1 -0.000012447 0.000034579 -0.000004596 14 1 0.000048279 0.000027341 -0.000046255 15 1 -0.000013102 0.000060796 -0.000044498 16 8 0.000112640 0.000018560 0.000029251 17 1 0.000011029 0.000054839 -0.000038722 18 6 -0.000119523 -0.000089020 -0.000013121 19 1 -0.000035925 -0.000191081 0.000002588 20 1 -0.000197628 -0.000069100 -0.000036546 21 1 -0.000136060 -0.000129656 -0.000005660 22 8 0.000059579 0.000289249 -0.000002146 23 8 0.000013154 -0.000026685 0.000001736 24 1 -0.000007078 -0.000024425 0.000057297 25 7 -0.000016235 0.000036650 0.000054220 26 1 -0.000026596 0.000053945 0.000068443 27 6 -0.000019571 0.000062840 -0.000013956 28 1 0.000010060 0.000043561 -0.000053132 29 1 -0.000036537 0.000123516 -0.000017808 30 1 -0.000010599 0.000065503 -0.000028487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289249 RMS 0.000066473 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: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 3.09698 # 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 6 0 -1.419299 -1.196660 -0.322588 2 8 0 -1.670249 0.030590 -1.096523 3 1 0 -0.337952 1.152486 -1.060636 4 1 0 -1.951415 -0.249180 -1.971580 5 6 0 -2.744468 -1.923582 -0.160477 6 1 0 -3.100937 -2.247646 -1.140155 7 1 0 -2.600302 -2.801581 0.469523 8 1 0 -3.495679 -1.272554 0.287315 9 6 0 2.537593 -0.487797 -0.135111 10 7 0 -0.847147 -0.820224 0.932604 11 1 0 0.107455 -0.492800 0.818814 12 6 0 -1.613608 0.078814 1.779932 13 1 0 -0.969695 0.414650 2.594416 14 1 0 -2.001242 0.963235 1.254391 15 1 0 -2.462633 -0.442097 2.230134 16 8 0 -0.568624 -2.001203 -1.042617 17 1 0 0.324478 -1.592087 -1.076372 18 6 0 3.908808 -1.033964 0.214918 19 1 0 4.556116 -0.233584 0.575872 20 1 0 3.797924 -1.762014 1.023614 21 1 0 4.356814 -1.533305 -0.643456 22 8 0 1.926369 -0.950142 -1.118930 23 8 0 2.078192 0.426101 0.623563 24 1 0 0.940290 1.985186 -1.728535 25 7 0 0.457481 1.789722 -0.856340 26 1 0 1.142213 1.222512 -0.213695 27 6 0 -0.003168 3.021365 -0.189380 28 1 0 -0.713084 3.553589 -0.820821 29 1 0 -0.486887 2.743619 0.745616 30 1 0 0.852656 3.658553 0.026504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.472445 0.000000 3 H 2.689334 1.742112 0.000000 4 H 1.974853 0.960756 2.323306 0.000000 5 C 1.520121 2.418453 4.007967 2.590878 0.000000 6 H 2.144970 2.690563 4.381930 2.450823 1.091722 7 H 2.144290 3.367297 4.805649 3.590932 1.090214 8 H 2.165432 2.635410 4.203455 2.921413 1.090263 9 C 4.024255 4.347295 3.437424 4.856002 5.473782 10 N 1.429884 2.349199 2.850240 3.159079 2.451948 11 H 2.032042 2.665086 2.537260 3.476291 3.337605 12 C 2.466815 2.877416 3.293766 3.780944 3.008923 13 H 3.362644 3.776415 3.781919 4.717284 4.025740 14 H 2.736908 2.550721 2.856869 3.446639 3.299689 15 H 2.859073 3.452238 4.229200 4.237093 2.826526 16 O 1.374547 2.311854 3.162166 2.417575 2.349147 17 H 1.940441 2.571464 2.823428 2.790070 3.219810 18 C 5.357621 5.829153 4.943943 6.303878 6.722977 19 H 6.118850 6.452466 5.343337 6.988399 7.529729 20 H 5.417684 6.132645 5.472101 6.656933 6.650644 21 H 5.794805 6.243118 5.424790 6.573176 7.128379 22 O 3.447959 3.728002 3.090565 4.031820 4.866511 23 O 3.970012 4.143179 3.033465 4.840300 5.421603 24 H 4.203391 3.321867 1.665347 3.662433 5.595955 25 N 3.567306 2.771185 1.039481 3.347187 4.952305 26 H 3.524996 3.179623 1.706781 3.850529 5.000703 27 C 4.451394 3.542146 2.088989 4.203376 5.654030 28 H 4.828234 3.661106 2.442034 4.161581 5.878944 29 H 4.187631 3.486308 2.411727 4.299400 5.263121 30 H 5.371846 4.559424 2.979897 5.208217 6.643379 6 7 8 9 10 6 H 0.000000 7 H 1.774413 0.000000 8 H 1.773216 1.781241 0.000000 9 C 5.991678 5.667199 6.098742 0.000000 10 N 3.378377 2.685847 2.763281 3.564687 0.000000 11 H 4.148593 3.575531 3.724658 2.610665 1.015588 12 C 4.018889 3.314726 2.756138 4.606615 1.453855 13 H 5.057374 4.185474 3.814443 4.534953 2.074018 14 H 4.153665 3.892136 2.857854 4.963591 2.148536 15 H 3.876375 2.947179 2.351890 5.531612 2.106266 16 O 2.546145 2.656104 3.296559 3.572471 2.318143 17 H 3.488164 3.522358 4.068825 2.646376 2.450401 18 C 7.241945 6.749652 7.408683 1.516921 4.814548 19 H 8.101336 7.603962 8.123677 2.155123 5.446711 20 H 7.246518 6.505768 7.346997 2.134177 4.740458 21 H 7.508331 7.158821 7.911761 2.158951 5.483946 22 O 5.192087 5.142155 5.610711 1.247100 3.452255 23 O 6.089581 5.685945 5.836654 1.273517 3.194752 24 H 5.881715 6.346683 5.861258 3.347540 4.259920 25 N 5.389177 5.673448 5.129615 3.167669 3.422600 26 H 5.559195 5.537737 5.290218 2.208713 3.073162 27 C 6.185679 6.409833 5.555413 4.332739 4.090104 28 H 6.281572 6.753871 5.680005 5.231625 4.714097 29 H 5.941558 5.940706 5.039099 4.512783 3.586883 30 H 7.202442 7.338427 6.579654 4.478543 4.875427 11 12 13 14 15 11 H 0.000000 12 C 2.052448 0.000000 13 H 2.266380 1.091236 0.000000 14 H 2.599301 1.099388 1.777837 0.000000 15 H 2.932532 1.093103 1.759427 1.771979 0.000000 16 O 2.489436 3.658585 4.384657 4.014541 4.090108 17 H 2.201650 3.834913 4.379105 4.167865 4.474757 18 C 3.886880 5.846761 5.617854 6.324397 6.708701 19 H 4.462824 6.293873 5.918556 6.700127 7.214076 20 H 3.907994 5.765878 5.471332 6.411753 6.510949 21 H 4.612802 6.642114 6.530700 7.089387 7.480182 22 O 2.696751 4.689732 4.902936 4.971900 5.544157 23 O 2.183188 3.884222 3.629602 4.162720 4.894276 24 H 3.650071 4.739830 4.980214 4.312174 5.756965 25 N 2.852817 3.763847 3.979368 3.344187 4.799417 26 H 2.253685 3.588474 3.605314 3.479054 4.662418 27 C 3.657601 3.889770 3.934292 3.211335 4.888618 28 H 4.442404 4.432711 4.645712 3.560309 5.323040 29 H 3.291353 3.072539 3.012518 2.392048 4.031892 30 H 4.291481 4.687377 4.520845 4.113050 5.715107 16 17 18 19 20 16 O 0.000000 17 H 0.982927 0.000000 18 C 4.750194 3.850500 0.000000 19 H 5.657468 4.741540 1.090828 0.000000 20 H 4.836659 4.062468 1.093774 1.763924 0.000000 21 H 4.963688 4.055935 1.089429 1.793254 1.773073 22 O 2.708421 1.726256 2.390866 3.209576 2.958437 23 O 3.958989 3.168340 2.376959 2.564676 2.811649 24 H 4.317245 3.688011 4.658796 4.827777 5.457281 25 N 3.931756 3.391569 4.586115 4.789969 5.225669 26 H 3.742514 3.055302 3.595753 3.794517 4.182240 27 C 5.125812 4.709358 5.649133 5.653969 6.228994 28 H 5.561095 5.255457 6.593959 6.637613 7.211573 29 H 5.071272 4.772452 5.820129 5.858705 6.223956 30 H 5.932613 5.391153 5.603149 5.400569 6.249111 21 22 23 24 25 21 H 0.000000 22 O 2.544252 0.000000 23 O 3.261400 2.225618 0.000000 24 H 5.022929 3.155966 3.042685 0.000000 25 N 5.127634 3.119846 2.583849 1.015892 0.000000 26 H 4.255923 2.480881 1.487053 1.707977 1.097077 27 C 6.321444 4.512210 3.424665 2.081533 1.474441 28 H 7.184137 5.228688 4.433808 2.453055 2.117242 29 H 6.609315 4.790011 3.459106 2.955246 2.089979 30 H 6.299473 4.868772 3.508156 2.426520 2.104306 26 27 28 29 30 26 H 0.000000 27 C 2.132689 0.000000 28 H 3.040502 1.089019 0.000000 29 H 2.426523 1.088735 1.777904 0.000000 30 H 2.464921 1.088599 1.783401 1.774429 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9727111 0.5920161 0.4703112 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 838.4240860997 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 838.4029851247 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.86D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000615 0.002185 0.000104 Rot= 1.000000 -0.000272 -0.000174 -0.000371 Ang= -0.06 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13610700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2112. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1316 933. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2112. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1764 753. Error on total polarization charges = 0.00571 SCF Done: E(RwB97XD) = -649.917660600 A.U. after 13 cycles NFock= 13 Conv=0.89D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000036799 -0.000021633 0.000016483 2 8 0.000013359 -0.000043445 0.000005036 3 1 -0.000010588 0.000025695 0.000060847 4 1 0.000043431 -0.000040928 0.000011331 5 6 0.000069072 -0.000063304 0.000018412 6 1 0.000073045 -0.000068274 0.000010460 7 1 0.000099531 -0.000061067 -0.000000722 8 1 0.000052458 -0.000101703 0.000020753 9 6 -0.000112326 0.000004425 -0.000151382 10 7 0.000011918 0.000004995 0.000021556 11 1 0.000019812 -0.000000606 0.000031132 12 6 0.000009021 0.000028217 -0.000020610 13 1 -0.000012474 0.000029673 -0.000005082 14 1 0.000045090 0.000019663 -0.000036759 15 1 -0.000007961 0.000054887 -0.000043081 16 8 0.000138700 0.000036572 0.000027286 17 1 -0.000020092 0.000031835 -0.000033197 18 6 -0.000131898 -0.000074568 -0.000009067 19 1 -0.000059456 -0.000199796 -0.000003221 20 1 -0.000179445 -0.000046464 -0.000054082 21 1 -0.000127684 -0.000110592 -0.000005433 22 8 0.000132330 0.000313436 0.000127704 23 8 0.000022788 -0.000065151 -0.000039154 24 1 -0.000011174 -0.000024532 0.000061536 25 7 -0.000014234 0.000044692 0.000048859 26 1 -0.000028562 0.000057539 0.000058034 27 6 -0.000023217 0.000053398 -0.000014186 28 1 0.000012331 0.000035921 -0.000047160 29 1 -0.000029977 0.000119274 -0.000026685 30 1 -0.000010599 0.000061843 -0.000029608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313436 RMS 0.000070427 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: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 3.19694 # 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 6 0 -1.415132 -1.198649 -0.321107 2 8 0 -1.668732 0.027317 -1.095504 3 1 0 -0.339279 1.154745 -1.054681 4 1 0 -1.947211 -0.253430 -1.971103 5 6 0 -2.737900 -1.929994 -0.159367 6 1 0 -3.093764 -2.254257 -1.139196 7 1 0 -2.590439 -2.808122 0.469690 8 1 0 -3.491036 -1.281979 0.289539 9 6 0 2.534894 -0.482393 -0.138026 10 7 0 -0.845070 -0.820038 0.934584 11 1 0 0.109656 -0.492746 0.821692 12 6 0 -1.612639 0.081533 1.778274 13 1 0 -0.970724 0.417407 2.594316 14 1 0 -1.997125 0.965868 1.250291 15 1 0 -2.464025 -0.437208 2.226479 16 8 0 -0.561614 -2.001298 -1.040071 17 1 0 0.328367 -1.586154 -1.079400 18 6 0 3.899946 -1.042424 0.213687 19 1 0 4.554192 -0.248960 0.577458 20 1 0 3.780131 -1.770411 1.021163 21 1 0 4.344935 -1.544580 -0.644576 22 8 0 1.924684 -0.930886 -1.129098 23 8 0 2.078313 0.427520 0.626885 24 1 0 0.939797 1.983489 -1.724122 25 7 0 0.455799 1.792673 -0.851513 26 1 0 1.140138 1.227162 -0.207300 27 6 0 -0.004625 3.027786 -0.190898 28 1 0 -0.712641 3.558023 -0.826145 29 1 0 -0.490457 2.755037 0.744471 30 1 0 0.851562 3.664969 0.023578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.472072 0.000000 3 H 2.689619 1.743618 0.000000 4 H 1.974597 0.960751 2.325561 0.000000 5 C 1.520113 2.418789 4.008813 2.591996 0.000000 6 H 2.145084 2.690392 4.383563 2.451522 1.091718 7 H 2.144088 3.367357 4.805803 3.591332 1.090215 8 H 2.165459 2.636929 4.204536 2.924348 1.090254 9 C 4.018612 4.341317 3.432396 4.847872 5.467939 10 N 1.430062 2.348976 2.848292 3.158920 2.451844 11 H 2.032060 2.666228 2.537034 3.476734 3.337175 12 C 2.466835 2.874837 3.286162 3.779149 3.011131 13 H 3.362860 3.775469 3.775920 4.716631 4.026906 14 H 2.737361 2.547838 2.845527 3.444788 3.304830 15 H 2.858350 3.447296 4.220766 4.233269 2.827663 16 O 1.374644 2.311723 3.163898 2.416969 2.348818 17 H 1.940349 2.567480 2.821150 2.783800 3.219733 18 C 5.344198 5.819665 4.940378 6.291666 6.707306 19 H 6.110823 6.449800 5.346057 6.983082 7.519535 20 H 5.396236 6.115735 5.462161 6.637570 6.625998 21 H 5.779504 6.232044 5.421844 6.558799 7.109889 22 O 3.446580 3.719129 3.079111 4.019887 4.866034 23 O 3.968283 4.143324 3.033360 4.839223 5.419592 24 H 4.200017 3.320571 1.664633 3.660550 5.593681 25 N 3.567873 2.773021 1.039413 3.348803 4.953487 26 H 3.525183 3.180925 1.706451 3.851608 5.000912 27 C 4.457492 3.548292 2.089593 4.208225 5.661393 28 H 4.834717 3.667772 2.442822 4.166806 5.887666 29 H 4.197870 3.494896 2.412621 4.306664 5.274224 30 H 5.376941 4.564728 2.980264 5.212077 6.649911 6 7 8 9 10 6 H 0.000000 7 H 1.774434 0.000000 8 H 1.773254 1.781191 0.000000 9 C 5.985285 5.661040 6.093766 0.000000 10 N 3.378486 2.686060 2.762356 3.562114 0.000000 11 H 4.148482 3.574267 3.724387 2.608246 1.015562 12 C 4.020109 3.319426 2.757512 4.603504 1.453893 13 H 5.058082 4.188263 3.814693 4.534831 2.074071 14 H 4.157099 3.899277 2.864897 4.956217 2.148572 15 H 3.876339 2.953561 2.349495 5.530110 2.106316 16 O 2.546684 2.654520 3.296482 3.564985 2.318401 17 H 3.487251 3.523112 4.068705 2.640688 2.453573 18 C 7.225705 6.731145 7.395252 1.516807 4.804615 19 H 8.090695 7.589906 8.116386 2.154988 5.441112 20 H 7.221613 6.478050 7.324187 2.133853 4.722626 21 H 7.488827 7.137054 7.895820 2.158954 5.473103 22 O 5.190013 5.144558 5.609441 1.247287 3.455808 23 O 6.087804 5.682547 5.835567 1.273380 3.193313 24 H 5.879647 6.343100 5.860921 3.337755 4.256081 25 N 5.390714 5.673840 5.131568 3.163483 3.421792 26 H 5.560093 5.537061 5.290597 2.207424 3.071804 27 C 6.192094 6.417214 5.564168 4.332818 4.096194 28 H 6.288907 6.762627 5.691209 5.229240 4.720712 29 H 5.951339 5.952661 5.050538 4.518020 3.597646 30 H 7.207973 7.344883 6.587958 4.478877 4.880961 11 12 13 14 15 11 H 0.000000 12 C 2.052107 0.000000 13 H 2.266670 1.091234 0.000000 14 H 2.598034 1.099383 1.777840 0.000000 15 H 2.932634 1.093086 1.759437 1.771880 0.000000 16 O 2.488473 3.658676 4.384778 4.013792 4.090953 17 H 2.203980 3.836012 4.381562 4.165116 4.477317 18 C 3.877900 5.839503 5.614439 6.315317 6.702070 19 H 4.457912 6.291342 5.919160 6.696885 7.211801 20 H 3.891607 5.751946 5.461866 6.396594 6.497669 21 H 4.603681 6.633787 6.526564 7.079166 7.472025 22 O 2.700348 4.689399 4.905619 4.963846 5.546565 23 O 2.181845 3.881821 3.628707 4.157842 4.892779 24 H 3.647196 4.732773 4.975099 4.302115 5.749175 25 N 2.853518 3.757953 3.974929 3.334370 4.792888 26 H 2.253620 3.582283 3.600069 3.469188 4.656544 27 C 3.665043 3.891498 3.937620 3.209142 4.888613 28 H 4.449749 4.436099 4.650767 3.561005 5.324259 29 H 3.303663 3.078256 3.019454 2.393121 4.035064 30 H 4.298140 4.689590 4.525051 4.111568 5.716095 16 17 18 19 20 16 O 0.000000 17 H 0.982832 0.000000 18 C 4.732533 3.837172 0.000000 19 H 5.644339 4.731899 1.090849 0.000000 20 H 4.811730 4.044872 1.093773 1.763763 0.000000 21 H 4.943605 4.040249 1.089400 1.793262 1.773328 22 O 2.708392 1.726289 2.391060 3.208063 2.961606 23 O 3.955644 3.166797 2.376933 2.567108 2.807587 24 H 4.312851 3.678568 4.655506 4.831662 5.449391 25 N 3.932543 3.388900 4.586346 4.796566 5.220505 26 H 3.743317 3.055205 3.597887 3.801387 4.179011 27 C 5.130596 4.710495 5.654730 5.666591 6.230263 28 H 5.565485 5.254560 6.597069 6.648515 7.210393 29 H 5.080588 4.779426 5.829072 5.873702 6.228497 30 H 5.935908 5.391159 5.611447 5.416189 6.254203 21 22 23 24 25 21 H 0.000000 22 O 2.543421 0.000000 23 O 3.262417 2.225387 0.000000 24 H 5.020722 3.133312 3.040476 0.000000 25 N 5.128884 3.106840 2.584929 1.015929 0.000000 26 H 4.259634 2.474348 1.488444 1.706726 1.096874 27 C 6.327008 4.502615 3.430566 2.081649 1.474418 28 H 7.186696 5.215130 4.438555 2.452768 2.117158 29 H 6.617943 4.788445 3.468392 2.955480 2.090146 30 H 6.307891 4.858204 3.514253 2.426853 2.104259 26 27 28 29 30 26 H 0.000000 27 C 2.133776 0.000000 28 H 3.041163 1.089025 0.000000 29 H 2.428808 1.088733 1.777916 0.000000 30 H 2.465661 1.088604 1.783310 1.774451 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9709294 0.5935086 0.4709370 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 838.6213527543 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 838.6002411592 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.86D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000646 0.002125 0.000156 Rot= 1.000000 -0.000253 -0.000161 -0.000368 Ang= -0.05 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13623483. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 2131. Iteration 1 A*A^-1 deviation from orthogonality is 4.94D-15 for 2131 384. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 2131. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2130 1626. Error on total polarization charges = 0.00571 SCF Done: E(RwB97XD) = -649.917712652 A.U. after 13 cycles NFock= 13 Conv=0.88D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000033746 -0.000019940 0.000015307 2 8 0.000012702 -0.000040308 0.000002289 3 1 -0.000010641 0.000024863 0.000055376 4 1 0.000043077 -0.000036182 0.000011913 5 6 0.000063031 -0.000056453 0.000016944 6 1 0.000066552 -0.000060627 0.000008767 7 1 0.000090018 -0.000054422 -0.000001896 8 1 0.000048710 -0.000092243 0.000018018 9 6 -0.000094967 -0.000001507 -0.000128210 10 7 0.000010858 0.000003917 0.000019730 11 1 0.000018265 -0.000000303 0.000028204 12 6 0.000007904 0.000023217 -0.000016891 13 1 -0.000011949 0.000024578 -0.000003513 14 1 0.000040963 0.000017159 -0.000031463 15 1 -0.000006440 0.000046972 -0.000038755 16 8 0.000126066 0.000032585 0.000026183 17 1 -0.000017939 0.000026674 -0.000027797 18 6 -0.000121716 -0.000064631 -0.000003113 19 1 -0.000060971 -0.000188121 -0.000000670 20 1 -0.000163414 -0.000042295 -0.000055002 21 1 -0.000112860 -0.000094659 -0.000007607 22 8 0.000116666 0.000278225 0.000111095 23 8 0.000021455 -0.000054048 -0.000032038 24 1 -0.000012313 -0.000020836 0.000056391 25 7 -0.000013012 0.000044547 0.000041964 26 1 -0.000025228 0.000054378 0.000050810 27 6 -0.000022749 0.000048566 -0.000014681 28 1 0.000010994 0.000032110 -0.000043492 29 1 -0.000026349 0.000110983 -0.000028166 30 1 -0.000010459 0.000057802 -0.000029696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278225 RMS 0.000063313 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: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 3.29684 # 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 6 0 -1.410885 -1.200644 -0.319597 2 8 0 -1.667055 0.024040 -1.094484 3 1 0 -0.340590 1.157102 -1.048755 4 1 0 -1.942717 -0.257681 -1.970657 5 6 0 -2.731282 -1.936341 -0.158301 6 1 0 -3.086521 -2.260740 -1.138308 7 1 0 -2.580597 -2.814623 0.469778 8 1 0 -3.486319 -1.291329 0.291710 9 6 0 2.532166 -0.477064 -0.140793 10 7 0 -0.842953 -0.819891 0.936607 11 1 0 0.111871 -0.492645 0.824629 12 6 0 -1.611677 0.084066 1.776745 13 1 0 -0.971799 0.419898 2.594400 14 1 0 -1.993033 0.968371 1.246452 15 1 0 -2.465399 -0.432606 2.222853 16 8 0 -0.554521 -2.001420 -1.037457 17 1 0 0.332328 -1.580382 -1.082236 18 6 0 3.890946 -1.050912 0.212520 19 1 0 4.551895 -0.264563 0.579671 20 1 0 3.762179 -1.779274 1.018281 21 1 0 4.333124 -1.555286 -0.645859 22 8 0 1.923033 -0.911890 -1.138861 23 8 0 2.078436 0.429017 0.630120 24 1 0 0.939228 1.981920 -1.719846 25 7 0 0.454111 1.795781 -0.846805 26 1 0 1.138090 1.232029 -0.201062 27 6 0 -0.006128 3.034349 -0.192608 28 1 0 -0.712302 3.562481 -0.831657 29 1 0 -0.494014 2.766638 0.743144 30 1 0 0.850386 3.671602 0.020374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.471707 0.000000 3 H 2.690012 1.745116 0.000000 4 H 1.974341 0.960747 2.327729 0.000000 5 C 1.520104 2.419114 4.009701 2.593139 0.000000 6 H 2.145192 2.690172 4.385180 2.452211 1.091716 7 H 2.143891 3.367415 4.806056 3.591736 1.090215 8 H 2.165490 2.638456 4.205624 2.927360 1.090244 9 C 4.012878 4.335215 3.427480 4.839536 5.462022 10 N 1.430234 2.348765 2.846495 3.158757 2.451749 11 H 2.032068 2.667309 2.536918 3.477092 3.336755 12 C 2.466870 2.872391 3.278799 3.777486 3.013298 13 H 3.363084 3.774646 3.770209 4.716094 4.028028 14 H 2.737889 2.545193 2.834460 3.443185 3.309939 15 H 2.857610 3.442471 4.212530 4.229577 2.828747 16 O 1.374745 2.311595 3.165779 2.416315 2.348496 17 H 1.940260 2.563562 2.819177 2.777528 3.219638 18 C 5.330570 5.809918 4.936804 6.279100 6.691441 19 H 6.102432 6.446815 5.348768 6.977407 7.508936 20 H 5.374507 6.098549 5.452307 6.617767 6.601065 21 H 5.764187 6.220746 5.418762 6.544085 7.091456 22 O 3.445226 3.710346 3.068035 4.007980 4.865557 23 O 3.966499 4.143304 3.033219 4.837899 5.417556 24 H 4.196717 3.319199 1.663918 3.658459 5.591407 25 N 3.568574 2.774844 1.039348 3.350303 4.954745 26 H 3.525510 3.182181 1.706075 3.852541 5.001244 27 C 4.463701 3.554437 2.090194 4.212991 5.668810 28 H 4.841237 3.674397 2.443594 4.171915 5.896332 29 H 4.208253 3.503534 2.413514 4.313926 5.285450 30 H 5.382165 4.570025 2.980633 5.215830 6.656522 6 7 8 9 10 6 H 0.000000 7 H 1.774454 0.000000 8 H 1.773287 1.781141 0.000000 9 C 5.978811 5.654850 6.088698 0.000000 10 N 3.378597 2.686316 2.761437 3.559459 0.000000 11 H 4.148373 3.573078 3.724093 2.605784 1.015538 12 C 4.021295 3.324058 2.758862 4.600354 1.453928 13 H 5.058753 4.190988 3.814904 4.534710 2.074115 14 H 4.160524 3.906341 2.871878 4.948854 2.148621 15 H 3.876245 2.959823 2.347125 5.528513 2.106360 16 O 2.547242 2.652931 3.296415 3.557430 2.318649 17 H 3.486339 3.523809 4.068580 2.634941 2.456697 18 C 7.209262 6.712505 7.381606 1.516712 4.794524 19 H 8.079702 7.575443 8.108641 2.154886 5.435087 20 H 7.196345 6.450087 7.301145 2.133574 4.704713 21 H 7.469358 7.115484 7.879873 2.158959 5.462305 22 O 5.187970 5.146922 5.608173 1.247500 3.459293 23 O 6.085961 5.679217 5.834433 1.273249 3.191898 24 H 5.877500 6.339594 5.860545 3.328282 4.252418 25 N 5.392255 5.674388 5.133562 3.159524 3.421209 26 H 5.561044 5.536610 5.291060 2.206372 3.070700 27 C 6.198479 6.424727 5.572951 4.333087 4.102507 28 H 6.296098 6.771389 5.702332 5.227025 4.727474 29 H 5.961165 5.964816 5.062092 4.523351 3.608653 30 H 7.213492 7.351511 6.596311 4.479485 4.886756 11 12 13 14 15 11 H 0.000000 12 C 2.051765 0.000000 13 H 2.266972 1.091232 0.000000 14 H 2.596753 1.099381 1.777838 0.000000 15 H 2.932739 1.093070 1.759446 1.771786 0.000000 16 O 2.487539 3.658766 4.384893 4.013131 4.091730 17 H 2.206334 3.837098 4.384007 4.162480 4.479764 18 C 3.868817 5.832138 5.610964 6.306166 6.695286 19 H 4.452622 6.288415 5.919359 6.693341 7.209071 20 H 3.875263 5.738087 5.452619 6.381542 6.484384 21 H 4.594618 6.625492 6.522487 7.068943 7.463902 22 O 2.703954 4.689016 4.908253 4.955873 5.548800 23 O 2.180521 3.879520 3.628004 4.153026 4.891383 24 H 3.644495 4.726005 4.970378 4.292361 5.741629 25 N 2.854420 3.752395 3.970915 3.324883 4.786653 26 H 2.253812 3.576418 3.595247 3.459588 4.650969 27 C 3.672653 3.893625 3.941484 3.207328 4.888992 28 H 4.457195 4.439821 4.656290 3.562052 5.325795 29 H 3.316121 3.084428 3.026982 2.394607 4.038695 30 H 4.305018 4.692229 4.529851 4.110444 5.717505 16 17 18 19 20 16 O 0.000000 17 H 0.982741 0.000000 18 C 4.714667 3.823675 0.000000 19 H 5.630921 4.722082 1.090871 0.000000 20 H 4.786368 4.026861 1.093774 1.763626 0.000000 21 H 4.923562 4.024602 1.089371 1.793251 1.773558 22 O 2.708438 1.726392 2.391283 3.206759 2.964469 23 O 3.952253 3.165240 2.376925 2.569358 2.803963 24 H 4.308589 3.669451 4.652391 4.835890 5.441780 25 N 3.933501 3.386553 4.586684 4.803300 5.215638 26 H 3.744287 3.055385 3.600151 3.808333 4.176193 27 C 5.135512 4.711872 5.660448 5.679332 6.231963 28 H 5.569941 5.253863 6.600272 6.659571 7.209549 29 H 5.090047 4.786589 5.838075 5.888642 6.233473 30 H 5.939356 5.391425 5.619970 5.432069 6.259904 21 22 23 24 25 21 H 0.000000 22 O 2.542744 0.000000 23 O 3.263311 2.225192 0.000000 24 H 5.018347 3.111198 3.038362 0.000000 25 N 5.129988 3.094272 2.586075 1.015966 0.000000 26 H 4.263240 2.468196 1.489947 1.705458 1.096644 27 C 6.332401 4.493313 3.436574 2.081769 1.474396 28 H 7.189046 5.201862 4.443378 2.452469 2.117068 29 H 6.626433 4.787027 3.477749 2.955721 2.090320 30 H 6.316145 4.847968 3.520547 2.427197 2.104218 26 27 28 29 30 26 H 0.000000 27 C 2.134869 0.000000 28 H 3.041810 1.089031 0.000000 29 H 2.431113 1.088730 1.777924 0.000000 30 H 2.466439 1.088609 1.783216 1.774476 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9690672 0.5950247 0.4715579 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 838.8109854943 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 838.7898641907 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.86D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000674 0.002107 0.000195 Rot= 1.000000 -0.000239 -0.000150 -0.000370 Ang= -0.05 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13559628. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2124. Iteration 1 A*A^-1 deviation from orthogonality is 4.37D-15 for 2124 1620. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 2124. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 2125 1603. Error on total polarization charges = 0.00571 SCF Done: E(RwB97XD) = -649.917759774 A.U. after 13 cycles NFock= 13 Conv=0.86D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000030774 -0.000017902 0.000014309 2 8 0.000012438 -0.000036798 0.000000979 3 1 -0.000010209 0.000022774 0.000050029 4 1 0.000041230 -0.000031896 0.000011917 5 6 0.000057208 -0.000049957 0.000015389 6 1 0.000060511 -0.000053504 0.000007367 7 1 0.000080846 -0.000048176 -0.000002365 8 1 0.000044882 -0.000082641 0.000015367 9 6 -0.000089588 -0.000004284 -0.000120835 10 7 0.000010054 0.000003169 0.000017823 11 1 0.000016922 -0.000000231 0.000025691 12 6 0.000006599 0.000019122 -0.000013248 13 1 -0.000011684 0.000019700 -0.000001771 14 1 0.000037525 0.000014797 -0.000026760 15 1 -0.000005219 0.000039888 -0.000034810 16 8 0.000118381 0.000032097 0.000023841 17 1 -0.000018484 0.000020462 -0.000023093 18 6 -0.000115214 -0.000053612 0.000002093 19 1 -0.000064581 -0.000177287 0.000001927 20 1 -0.000149593 -0.000037497 -0.000058036 21 1 -0.000099223 -0.000081721 -0.000010947 22 8 0.000116864 0.000253270 0.000120987 23 8 0.000020834 -0.000051756 -0.000034552 24 1 -0.000011983 -0.000018435 0.000051392 25 7 -0.000011523 0.000042940 0.000036294 26 1 -0.000022694 0.000051293 0.000043809 27 6 -0.000021505 0.000043553 -0.000014962 28 1 0.000009450 0.000028020 -0.000039895 29 1 -0.000022833 0.000101622 -0.000028591 30 1 -0.000010182 0.000052992 -0.000029348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253270 RMS 0.000058782 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: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 3.39674 # 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 6 0 -1.406556 -1.202623 -0.318065 2 8 0 -1.665249 0.020796 -1.093434 3 1 0 -0.341896 1.159529 -1.042877 4 1 0 -1.938011 -0.261877 -1.970202 5 6 0 -2.724603 -1.942617 -0.157284 6 1 0 -3.079182 -2.267112 -1.137495 7 1 0 -2.570768 -2.821063 0.469803 8 1 0 -3.481531 -1.300593 0.293799 9 6 0 2.529429 -0.471768 -0.143403 10 7 0 -0.840779 -0.819782 0.938669 11 1 0 0.114114 -0.492499 0.827617 12 6 0 -1.610708 0.086413 1.775344 13 1 0 -0.972927 0.422078 2.594703 14 1 0 -1.988895 0.970774 1.242874 15 1 0 -2.466775 -0.428275 2.219205 16 8 0 -0.547348 -2.001518 -1.034819 17 1 0 0.336379 -1.574761 -1.084859 18 6 0 3.881803 -1.059405 0.211426 19 1 0 4.549207 -0.280421 0.582644 20 1 0 3.743979 -1.788673 1.014875 21 1 0 4.321399 -1.565348 -0.647323 22 8 0 1.921400 -0.893261 -1.148087 23 8 0 2.078614 0.430721 0.633182 24 1 0 0.938579 1.980457 -1.715732 25 7 0 0.452407 1.799021 -0.842242 26 1 0 1.136086 1.237092 -0.195004 27 6 0 -0.007678 3.041013 -0.194512 28 1 0 -0.712089 3.566930 -0.837330 29 1 0 -0.497531 2.778362 0.741642 30 1 0 0.849131 3.678405 0.016884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.471350 0.000000 3 H 2.690467 1.746578 0.000000 4 H 1.974083 0.960742 2.329788 0.000000 5 C 1.520096 2.419421 4.010596 2.594280 0.000000 6 H 2.145292 2.689920 4.386747 2.452884 1.091713 7 H 2.143705 3.367466 4.806368 3.592135 1.090215 8 H 2.165524 2.639955 4.206686 2.930373 1.090234 9 C 4.007073 4.329030 3.422672 4.831073 5.456046 10 N 1.430403 2.348566 2.844834 3.158593 2.451665 11 H 2.032068 2.668341 2.536905 3.477384 3.336344 12 C 2.466912 2.870046 3.271671 3.775917 3.015423 13 H 3.363318 3.773949 3.764840 4.715670 4.029092 14 H 2.738486 2.542743 2.823632 3.441784 3.315050 15 H 2.856820 3.437686 4.204452 4.225921 2.829736 16 O 1.374848 2.311469 3.167726 2.415623 2.348185 17 H 1.940175 2.559763 2.817474 2.771344 3.219522 18 C 5.316729 5.799938 4.933211 6.266242 6.675373 19 H 6.093672 6.443557 5.351510 6.971468 7.497913 20 H 5.352401 6.081028 5.442482 6.597485 6.575729 21 H 5.748865 6.209253 5.415508 6.529109 7.073091 22 O 3.443825 3.701694 3.057371 3.996195 4.864996 23 O 3.964732 4.143158 3.033019 4.836382 5.415577 24 H 4.193463 3.317748 1.663212 3.656172 5.589112 25 N 3.569366 2.776626 1.039289 3.351670 4.956049 26 H 3.525959 3.183400 1.705677 3.853351 5.001690 27 C 4.469963 3.560522 2.090792 4.217623 5.676235 28 H 4.847737 3.680920 2.444356 4.176847 5.904895 29 H 4.218713 3.512156 2.414405 4.321126 5.296750 30 H 5.387462 4.575262 2.981003 5.219435 6.663168 6 7 8 9 10 6 H 0.000000 7 H 1.774473 0.000000 8 H 1.773316 1.781094 0.000000 9 C 5.972268 5.648647 6.083562 0.000000 10 N 3.378708 2.686600 2.760544 3.556726 0.000000 11 H 4.148260 3.571951 3.723794 2.603278 1.015514 12 C 4.022453 3.328599 2.760206 4.597161 1.453962 13 H 5.059383 4.193598 3.815081 4.534609 2.074157 14 H 4.163987 3.913341 2.878855 4.941451 2.148674 15 H 3.876055 2.965916 2.344750 5.526831 2.106398 16 O 2.547796 2.651370 3.296353 3.549833 2.318891 17 H 3.485423 3.524449 4.068452 2.629144 2.459748 18 C 7.192597 6.693718 7.367743 1.516620 4.784254 19 H 8.068341 7.560531 8.100427 2.154823 5.428592 20 H 7.170574 6.421757 7.277786 2.133303 4.686637 21 H 7.449922 7.094135 7.863938 2.158937 5.451543 22 O 5.185884 5.149131 5.606836 1.247696 3.462598 23 O 6.084116 5.676050 5.833339 1.273108 3.190602 24 H 5.875254 6.336140 5.860109 3.319100 4.248918 25 N 5.393768 5.675052 5.135568 3.155769 3.420834 26 H 5.562034 5.536367 5.291612 2.205509 3.069845 27 C 6.204800 6.432315 5.581724 4.333492 4.109002 28 H 6.303116 6.780099 5.713321 5.224946 4.734341 29 H 5.971003 5.977103 5.073725 4.528701 3.619845 30 H 7.218962 7.358256 6.604675 4.480293 4.892768 11 12 13 14 15 11 H 0.000000 12 C 2.051423 0.000000 13 H 2.267311 1.091231 0.000000 14 H 2.595429 1.099383 1.777835 0.000000 15 H 2.932854 1.093055 1.759455 1.771702 0.000000 16 O 2.486632 3.658853 4.385015 4.012538 4.092427 17 H 2.208678 3.838151 4.386436 4.159926 4.482069 18 C 3.859605 5.824638 5.607424 6.296873 6.688344 19 H 4.446913 6.285033 5.919108 6.689407 7.205844 20 H 3.858893 5.724241 5.443572 6.366504 6.471056 21 H 4.585597 6.617214 6.518472 7.058652 7.455818 22 O 2.707453 4.688496 4.910775 4.947901 5.550761 23 O 2.179312 3.877393 3.627608 4.148254 4.890185 24 H 3.641961 4.719520 4.966109 4.282863 5.734296 25 N 2.855510 3.747162 3.967384 3.315669 4.780683 26 H 2.254255 3.570884 3.590912 3.450207 4.645693 27 C 3.680392 3.896113 3.945915 3.205806 4.889698 28 H 4.464709 4.443825 4.662293 3.563357 5.327569 29 H 3.328668 3.091001 3.035112 2.396408 4.042726 30 H 4.312074 4.695252 4.535274 4.109588 5.719290 16 17 18 19 20 16 O 0.000000 17 H 0.982649 0.000000 18 C 4.696603 3.809984 0.000000 19 H 5.617226 4.712091 1.090893 0.000000 20 H 4.760467 4.008289 1.093781 1.763530 0.000000 21 H 4.903580 4.008979 1.089345 1.793252 1.773751 22 O 2.708465 1.726480 2.391455 3.205678 2.966811 23 O 3.948885 3.163702 2.376940 2.571401 2.800864 24 H 4.304387 3.660631 4.649437 4.840530 5.434411 25 N 3.934551 3.384484 4.587110 4.810213 5.211035 26 H 3.745375 3.055797 3.602506 3.815360 4.173748 27 C 5.140475 4.713434 5.666240 5.692196 6.234053 28 H 5.574384 5.253337 6.603538 6.670808 7.209001 29 H 5.099563 4.793870 5.847063 5.903473 6.238820 30 H 5.942875 5.391893 5.628658 5.448206 6.266185 21 22 23 24 25 21 H 0.000000 22 O 2.542137 0.000000 23 O 3.264057 2.224987 0.000000 24 H 5.015745 3.089727 3.036241 0.000000 25 N 5.130894 3.082185 2.587214 1.016005 0.000000 26 H 4.266671 2.462415 1.491472 1.704175 1.096403 27 C 6.337548 4.484324 3.442575 2.081896 1.474374 28 H 7.191132 5.188944 4.448173 2.452181 2.116974 29 H 6.634691 4.785720 3.487077 2.955969 2.090498 30 H 6.324141 4.838083 3.526883 2.427547 2.104180 26 27 28 29 30 26 H 0.000000 27 C 2.135961 0.000000 28 H 3.042446 1.089036 0.000000 29 H 2.433418 1.088727 1.777928 0.000000 30 H 2.467235 1.088614 1.783120 1.774501 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9671470 0.5965672 0.4721748 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 838.9973814146 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 838.9762511263 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.86D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000707 0.002107 0.000233 Rot= 1.000000 -0.000222 -0.000139 -0.000371 Ang= -0.05 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13546875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2104. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 2120 1492. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2104. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2093 2010. Error on total polarization charges = 0.00571 SCF Done: E(RwB97XD) = -649.917802252 A.U. after 13 cycles NFock= 13 Conv=0.86D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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= 2.2705, EpsInf= 2.2374) 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845792829. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 1.16D-01 5.91D-02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 1.82D-02 4.75D-02. 87 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 3.98D-04 2.99D-03. 87 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 3.68D-06 2.20D-04. 87 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 2.61D-08 2.00D-05. 87 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.53D-10 1.32D-06. 80 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 6.95D-13 8.03D-08. 14 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.39D-15 8.48D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 616 with 93 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. D2PCM: C-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 6 0.000027879 -0.000015947 0.000013138 2 8 0.000011781 -0.000033284 0.000000187 3 1 -0.000009496 0.000021278 0.000044291 4 1 0.000038330 -0.000027603 0.000011770 5 6 0.000051651 -0.000043782 0.000013969 6 1 0.000054661 -0.000047012 0.000006241 7 1 0.000072034 -0.000041995 -0.000002531 8 1 0.000041031 -0.000073505 0.000012851 9 6 -0.000074811 -0.000006682 -0.000102347 10 7 0.000009280 0.000002574 0.000016064 11 1 0.000016004 -0.000000291 0.000022777 12 6 0.000005421 0.000015696 -0.000009888 13 1 -0.000011477 0.000015079 -0.000000369 14 1 0.000034268 0.000012068 -0.000021501 15 1 -0.000003682 0.000034097 -0.000031778 16 8 0.000107017 0.000029291 0.000021761 17 1 -0.000016517 0.000016594 -0.000018995 18 6 -0.000106406 -0.000042317 0.000011607 19 1 -0.000069039 -0.000169161 0.000003827 20 1 -0.000136246 -0.000030619 -0.000062815 21 1 -0.000085466 -0.000069016 -0.000013478 22 8 0.000106683 0.000223710 0.000109472 23 8 0.000020418 -0.000043677 -0.000029735 24 1 -0.000012061 -0.000016411 0.000046470 25 7 -0.000009995 0.000040508 0.000030366 26 1 -0.000019687 0.000047686 0.000037197 27 6 -0.000019946 0.000038540 -0.000014989 28 1 0.000007634 0.000024284 -0.000036055 29 1 -0.000019400 0.000092109 -0.000028600 30 1 -0.000009862 0.000047789 -0.000028909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223710 RMS 0.000052955 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: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 3.49664 # 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 6 0 -1.402138 -1.204541 -0.316501 2 8 0 -1.663297 0.017615 -1.092358 3 1 0 -0.343118 1.161918 -1.037156 4 1 0 -1.933247 -0.265968 -1.969693 5 6 0 -2.717880 -1.948733 -0.156312 6 1 0 -3.071767 -2.273315 -1.136742 7 1 0 -2.561039 -2.827318 0.469826 8 1 0 -3.476662 -1.309618 0.295752 9 6 0 2.526693 -0.466444 -0.145848 10 7 0 -0.838552 -0.819680 0.940774 11 1 0 0.116403 -0.492312 0.830695 12 6 0 -1.609732 0.088549 1.774127 13 1 0 -0.974099 0.423922 2.595264 14 1 0 -1.984767 0.973048 1.239665 15 1 0 -2.468115 -0.424287 2.215600 16 8 0 -0.540057 -2.001552 -1.032124 17 1 0 0.340496 -1.569193 -1.087341 18 6 0 3.872459 -1.067839 0.210396 19 1 0 4.545945 -0.296521 0.586485 20 1 0 3.725433 -1.798547 1.010848 21 1 0 4.309857 -1.574578 -0.648985 22 8 0 1.919963 -0.874564 -1.157002 23 8 0 2.078727 0.432424 0.636315 24 1 0 0.937977 1.978973 -1.711796 25 7 0 0.450762 1.802269 -0.837884 26 1 0 1.134121 1.242254 -0.189141 27 6 0 -0.009238 3.047615 -0.196656 28 1 0 -0.712015 3.571175 -0.843170 29 1 0 -0.500927 2.790007 0.739917 30 1 0 0.847815 3.685244 0.013044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.470994 0.000000 3 H 2.690910 1.747956 0.000000 4 H 1.973838 0.960734 2.331736 0.000000 5 C 1.520085 2.419680 4.011425 2.595322 0.000000 6 H 2.145398 2.689631 4.388196 2.453462 1.091711 7 H 2.143540 3.367491 4.806679 3.592476 1.090210 8 H 2.165535 2.641342 4.207640 2.933185 1.090220 9 C 4.001203 4.322755 3.417866 4.822620 5.450031 10 N 1.430555 2.348381 2.843307 3.158444 2.451577 11 H 2.032067 2.669361 2.537026 3.477710 3.335941 12 C 2.466962 2.867862 3.264926 3.774457 3.017466 13 H 3.363553 3.773412 3.759954 4.715374 4.030067 14 H 2.739161 2.540575 2.813289 3.440609 3.320092 15 H 2.855983 3.433015 4.196675 4.222301 2.830598 16 O 1.374964 2.311349 3.169598 2.415009 2.347924 17 H 1.940087 2.556007 2.815815 2.765293 3.219399 18 C 5.302611 5.789644 4.929431 6.253160 6.659055 19 H 6.084372 6.439867 5.354082 6.965265 7.486301 20 H 5.329792 6.063030 5.432475 6.576708 6.549893 21 H 5.733617 6.197599 5.411956 6.514068 7.054913 22 O 3.442627 3.693226 3.046828 3.984732 4.864649 23 O 3.962819 4.142840 3.032820 4.834766 5.413465 24 H 4.190196 3.316211 1.662505 3.653792 5.586742 25 N 3.570152 2.778308 1.039233 3.352924 4.957303 26 H 3.526420 3.184507 1.705232 3.854069 5.002138 27 C 4.476088 3.566384 2.091356 4.222003 5.683473 28 H 4.853979 3.687115 2.445042 4.181403 5.913092 29 H 4.229020 3.520581 2.415278 4.328107 5.307896 30 H 5.392669 4.580294 2.981344 5.222799 6.669675 6 7 8 9 10 6 H 0.000000 7 H 1.774492 0.000000 8 H 1.773327 1.781033 0.000000 9 C 5.965686 5.642499 6.078340 0.000000 10 N 3.378813 2.686887 2.759658 3.553927 0.000000 11 H 4.148157 3.570878 3.723475 2.600731 1.015494 12 C 4.023568 3.332936 2.761501 4.593945 1.453986 13 H 5.059957 4.196001 3.815199 4.534533 2.074188 14 H 4.167463 3.920143 2.885704 4.934071 2.148724 15 H 3.875757 2.971686 2.342390 5.525063 2.106417 16 O 2.548403 2.649926 3.296312 3.542174 2.319105 17 H 3.484504 3.525131 4.068294 2.623342 2.462758 18 C 7.175669 6.674800 7.353592 1.516467 4.773747 19 H 8.056474 7.545049 8.091546 2.154661 5.421442 20 H 7.144192 6.393027 7.254005 2.132938 4.668303 21 H 7.430647 7.073210 7.848096 2.158884 5.440894 22 O 5.184041 5.151620 5.605652 1.247844 3.465990 23 O 6.082133 5.672835 5.832070 1.272956 3.189198 24 H 5.872877 6.332694 5.859532 3.310027 4.245544 25 N 5.395175 5.675749 5.137473 3.152057 3.420610 26 H 5.562972 5.536231 5.292116 2.204718 3.069156 27 C 6.210889 6.439777 5.590258 4.333837 4.115518 28 H 6.309728 6.788487 5.723859 5.222820 4.741105 29 H 5.980660 5.989269 5.085195 4.533822 3.631002 30 H 7.224233 7.364943 6.612841 4.481115 4.898863 11 12 13 14 15 11 H 0.000000 12 C 2.051098 0.000000 13 H 2.267682 1.091225 0.000000 14 H 2.594119 1.099381 1.777819 0.000000 15 H 2.932972 1.093033 1.759457 1.771615 0.000000 16 O 2.485727 3.658930 4.385118 4.012039 4.093029 17 H 2.211052 3.839205 4.388878 4.157498 4.484253 18 C 3.850189 5.816950 5.603755 6.287425 6.681159 19 H 4.440588 6.281014 5.918202 6.684957 7.201902 20 H 3.842369 5.710316 5.434643 6.351415 6.457558 21 H 4.576659 6.609008 6.514549 7.048382 7.447814 22 O 2.711067 4.688054 4.913366 4.940101 5.552695 23 O 2.177989 3.875254 3.627299 4.143463 4.888954 24 H 3.639573 4.713404 4.962357 4.273808 5.727265 25 N 2.856756 3.742335 3.964414 3.306904 4.775056 26 H 2.254891 3.565695 3.587084 3.441136 4.640716 27 C 3.688132 3.898928 3.950891 3.204616 4.890722 28 H 4.472139 4.448013 4.668696 3.564879 5.329510 29 H 3.341101 3.097888 3.043774 2.398514 4.047117 30 H 4.319200 4.698634 4.541305 4.109030 5.721441 16 17 18 19 20 16 O 0.000000 17 H 0.982526 0.000000 18 C 4.678244 3.796082 0.000000 19 H 5.603075 4.701829 1.090852 0.000000 20 H 4.733852 3.989085 1.093744 1.763351 0.000000 21 H 4.883725 3.993496 1.089328 1.793197 1.773911 22 O 2.708763 1.726870 2.391520 3.204631 2.968676 23 O 3.945372 3.162105 2.376904 2.573132 2.798062 24 H 4.300130 3.651904 4.646404 4.845349 5.427003 25 N 3.935544 3.382476 4.587420 4.817082 5.206454 26 H 3.746434 3.056278 3.604810 3.822299 4.171492 27 C 5.145276 4.714929 5.671880 5.704932 6.236275 28 H 5.578580 5.252692 6.606652 6.682000 7.208484 29 H 5.108884 4.800989 5.855756 5.917865 6.244226 30 H 5.946277 5.392340 5.637306 5.464381 6.272820 21 22 23 24 25 21 H 0.000000 22 O 2.541592 0.000000 23 O 3.264658 2.224727 0.000000 24 H 5.012671 3.068349 3.034262 0.000000 25 N 5.131413 3.070151 2.588438 1.016034 0.000000 26 H 4.269813 2.456669 1.493145 1.702852 1.096113 27 C 6.342228 4.475218 3.448574 2.082033 1.474333 28 H 7.192751 5.175944 4.452962 2.451956 2.116861 29 H 6.642462 4.784150 3.496219 2.956200 2.090644 30 H 6.331646 4.828080 3.533334 2.427872 2.104120 26 27 28 29 30 26 H 0.000000 27 C 2.136973 0.000000 28 H 3.042999 1.089032 0.000000 29 H 2.435584 1.088710 1.777905 0.000000 30 H 2.468005 1.088615 1.783026 1.774514 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9652330 0.5981252 0.4728113 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 839.1893085043 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 839.1681694050 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.86D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000759 0.002138 0.000277 Rot= 1.000000 -0.000212 -0.000127 -0.000374 Ang= -0.05 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13483200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2109. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2098 1201. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2109. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 877 841. Error on total polarization charges = 0.00571 SCF Done: E(RwB97XD) = -649.917840392 A.U. after 13 cycles NFock= 13 Conv=0.87D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000028083 -0.000013828 0.000011597 2 8 0.000012436 -0.000025544 0.000003700 3 1 -0.000007824 0.000018612 0.000038680 4 1 0.000033943 -0.000025440 0.000007710 5 6 0.000046698 -0.000039914 0.000009467 6 1 0.000050549 -0.000041779 0.000004933 7 1 0.000065452 -0.000039611 -0.000001291 8 1 0.000035516 -0.000063329 0.000011723 9 6 -0.000049283 0.000015329 -0.000063075 10 7 0.000011353 0.000001549 0.000014324 11 1 0.000015392 0.000000324 0.000020943 12 6 0.000005853 0.000013163 -0.000007972 13 1 -0.000009429 0.000011076 0.000002872 14 1 0.000029709 0.000011965 -0.000018156 15 1 -0.000005684 0.000027490 -0.000026860 16 8 0.000076884 0.000017320 0.000018210 17 1 0.000004124 0.000023584 -0.000015794 18 6 -0.000081703 -0.000046542 0.000002836 19 1 -0.000047077 -0.000134763 0.000018551 20 1 -0.000125412 -0.000048139 -0.000048658 21 1 -0.000077335 -0.000058320 -0.000011667 22 8 0.000051342 0.000163710 0.000039717 23 8 0.000009755 -0.000017073 -0.000009925 24 1 -0.000007623 -0.000012456 0.000034660 25 7 -0.000009394 0.000030748 0.000027126 26 1 -0.000016045 0.000040594 0.000035760 27 6 -0.000015113 0.000040032 -0.000015141 28 1 0.000003593 0.000024450 -0.000036133 29 1 -0.000019645 0.000081274 -0.000020509 30 1 -0.000009114 0.000045519 -0.000027626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163710 RMS 0.000041527 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: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 3.59654 # 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 6 0 -1.397683 -1.206424 -0.314934 2 8 0 -1.661294 0.014541 -1.091204 3 1 0 -0.344308 1.164388 -1.031575 4 1 0 -1.928423 -0.269913 -1.969121 5 6 0 -2.711139 -1.954778 -0.155369 6 1 0 -3.064266 -2.279457 -1.136039 7 1 0 -2.551325 -2.833498 0.469832 8 1 0 -3.471796 -1.318560 0.297619 9 6 0 2.523937 -0.461128 -0.148165 10 7 0 -0.836241 -0.819635 0.942889 11 1 0 0.118728 -0.492059 0.833742 12 6 0 -1.608706 0.090456 1.773073 13 1 0 -0.975265 0.425358 2.596096 14 1 0 -1.980565 0.975211 1.236798 15 1 0 -2.469424 -0.420628 2.212002 16 8 0 -0.532806 -2.001534 -1.029507 17 1 0 0.344674 -1.563742 -1.089679 18 6 0 3.863072 -1.076271 0.209538 19 1 0 4.542362 -0.312883 0.591518 20 1 0 3.706596 -1.809278 1.006168 21 1 0 4.298659 -1.582962 -0.650774 22 8 0 1.918388 -0.856374 -1.165490 23 8 0 2.078935 0.434469 0.639219 24 1 0 0.937338 1.977638 -1.708093 25 7 0 0.449128 1.805651 -0.833738 26 1 0 1.132222 1.247596 -0.183488 27 6 0 -0.010844 3.054333 -0.199024 28 1 0 -0.712088 3.575442 -0.849196 29 1 0 -0.504275 2.801754 0.738015 30 1 0 0.846407 3.692289 0.008887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.470659 0.000000 3 H 2.691453 1.749330 0.000000 4 H 1.973593 0.960734 2.333587 0.000000 5 C 1.520085 2.419954 4.012333 2.596365 0.000000 6 H 2.145486 2.689381 4.389664 2.454065 1.091709 7 H 2.143389 3.367538 4.807103 3.592836 1.090214 8 H 2.165581 2.642708 4.208678 2.935945 1.090216 9 C 3.995295 4.316450 3.413143 4.814141 5.443993 10 N 1.430714 2.348211 2.841980 3.158300 2.451522 11 H 2.032062 2.670306 2.537248 3.477961 3.335571 12 C 2.467023 2.865765 3.258539 3.773075 3.019475 13 H 3.363814 3.773008 3.755565 4.715201 4.030988 14 H 2.739919 2.538585 2.803327 3.439618 3.325162 15 H 2.855084 3.428354 4.189174 4.218671 2.831340 16 O 1.375074 2.311244 3.171530 2.414360 2.347645 17 H 1.940030 2.552428 2.814385 2.759417 3.219291 18 C 5.288436 5.779310 4.925745 6.240046 6.642679 19 H 6.074884 6.436156 5.356893 6.959150 7.474419 20 H 5.306827 6.044793 5.422629 6.555564 6.523623 21 H 5.718644 6.186036 5.408335 6.499130 7.037112 22 O 3.441265 3.684852 3.036644 3.973375 4.864088 23 O 3.961037 4.142465 3.032563 4.833064 5.411532 24 H 4.187060 3.314693 1.661827 3.651329 5.584463 25 N 3.571059 2.779971 1.039181 3.354072 4.958658 26 H 3.527026 3.185609 1.704793 3.854720 5.002740 27 C 4.482277 3.572157 2.091945 4.226223 5.690755 28 H 4.860217 3.693179 2.445752 4.185743 5.921226 29 H 4.239383 3.528922 2.416196 4.334964 5.319114 30 H 5.397980 4.585258 2.981718 5.226015 6.676262 6 7 8 9 10 6 H 0.000000 7 H 1.774512 0.000000 8 H 1.773353 1.781001 0.000000 9 C 5.959046 5.636342 6.073116 0.000000 10 N 3.378922 2.687180 2.758886 3.551018 0.000000 11 H 4.148045 3.569867 3.723224 2.598101 1.015473 12 C 4.024683 3.337136 2.762860 4.590657 1.454019 13 H 5.060512 4.198226 3.815352 4.534451 2.074230 14 H 4.171046 3.926865 2.892613 4.926636 2.148798 15 H 3.875365 2.977214 2.340062 5.523195 2.106451 16 O 2.548897 2.648509 3.296268 3.534586 2.319333 17 H 3.483571 3.525786 4.068189 2.617517 2.465683 18 C 7.158648 6.655831 7.339398 1.516455 4.763110 19 H 8.044417 7.529190 8.082357 2.154796 5.413837 20 H 7.117211 6.363824 7.229949 2.132762 4.649814 21 H 7.411697 7.052792 7.832582 2.158881 5.430436 22 O 5.181975 5.153797 5.604319 1.248142 3.469091 23 O 6.080251 5.669886 5.830988 1.272830 3.187984 24 H 5.870515 6.329389 5.859033 3.301250 4.242408 25 N 5.396612 5.676593 5.139485 3.148512 3.420629 26 H 5.563989 5.536305 5.292788 2.204054 3.068716 27 C 6.216969 6.447323 5.598843 4.334302 4.122242 28 H 6.316238 6.796847 5.734320 5.220843 4.748019 29 H 5.990354 6.001533 5.096775 4.538919 3.642339 30 H 7.229521 7.371767 6.621091 4.482147 4.905214 11 12 13 14 15 11 H 0.000000 12 C 2.050779 0.000000 13 H 2.268120 1.091226 0.000000 14 H 2.592753 1.099391 1.777824 0.000000 15 H 2.933127 1.093024 1.759469 1.771545 0.000000 16 O 2.484897 3.659022 4.385268 4.011628 4.093548 17 H 2.213392 3.840236 4.391321 4.155180 4.486307 18 C 3.840709 5.809152 5.600005 6.277893 6.673847 19 H 4.433883 6.276495 5.916717 6.680132 7.197410 20 H 3.825911 5.696452 5.425983 6.336433 6.444036 21 H 4.567897 6.600933 6.510744 7.038170 7.439990 22 O 2.714485 4.687432 4.915851 4.932294 5.554296 23 O 2.176856 3.873327 3.627339 4.138725 4.887985 24 H 3.637369 4.707686 4.959201 4.265139 5.720564 25 N 2.858167 3.737918 3.962053 3.298508 4.769779 26 H 2.255732 3.560869 3.583806 3.432325 4.636075 27 C 3.695983 3.902165 3.956554 3.203769 4.892138 28 H 4.479631 4.452566 4.675717 3.566736 5.331766 29 H 3.353580 3.105197 3.053123 2.400932 4.051937 30 H 4.326507 4.702460 4.548074 4.108777 5.724031 16 17 18 19 20 16 O 0.000000 17 H 0.982474 0.000000 18 C 4.659945 3.782158 0.000000 19 H 5.588971 4.691658 1.090919 0.000000 20 H 4.706747 3.969305 1.093802 1.763416 0.000000 21 H 4.864329 3.978317 1.089315 1.793260 1.774038 22 O 2.708918 1.727047 2.391830 3.204325 2.970153 23 O 3.942075 3.160632 2.376996 2.574740 2.796128 24 H 4.296000 3.643495 4.643661 4.850865 5.420031 25 N 3.936645 3.380713 4.587910 4.824325 5.202313 26 H 3.747655 3.056965 3.607266 3.829462 4.169791 27 C 5.150140 4.716596 5.677680 5.717936 6.239116 28 H 5.582770 5.252217 6.609950 6.693577 7.208492 29 H 5.118254 4.808194 5.864477 5.932198 6.250197 30 H 5.949799 5.392999 5.646210 5.480962 6.280325 21 22 23 24 25 21 H 0.000000 22 O 2.541369 0.000000 23 O 3.265163 2.224641 0.000000 24 H 5.009419 3.047704 3.032241 0.000000 25 N 5.131770 3.058621 2.589597 1.016084 0.000000 26 H 4.272790 2.451341 1.494753 1.701576 1.095842 27 C 6.346685 4.466500 3.454492 2.082214 1.474329 28 H 7.194171 5.163375 4.457679 2.451793 2.116795 29 H 6.650011 4.782732 3.505249 2.956494 2.090838 30 H 6.338885 4.818572 3.539750 2.428233 2.104103 26 27 28 29 30 26 H 0.000000 27 C 2.138023 0.000000 28 H 3.043602 1.089046 0.000000 29 H 2.437765 1.088720 1.777925 0.000000 30 H 2.468850 1.088620 1.782938 1.774548 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9632430 0.5996932 0.4734350 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 839.3647485893 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 839.3436015628 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.86D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000765 0.002152 0.000285 Rot= 1.000000 -0.000196 -0.000120 -0.000373 Ang= -0.05 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13419675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2095. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2082 1039. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2095. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2092 1106. Error on total polarization charges = 0.00571 SCF Done: E(RwB97XD) = -649.917874288 A.U. after 13 cycles NFock= 13 Conv=0.83D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000022607 -0.000012543 0.000010872 2 8 0.000010342 -0.000026887 -0.000000398 3 1 -0.000006283 0.000019971 0.000033443 4 1 0.000031176 -0.000019586 0.000011509 5 6 0.000042465 -0.000032972 0.000011352 6 1 0.000045147 -0.000036081 0.000004231 7 1 0.000057208 -0.000031526 -0.000002633 8 1 0.000034426 -0.000057842 0.000008447 9 6 -0.000070467 -0.000005329 -0.000098581 10 7 0.000007104 0.000001917 0.000013219 11 1 0.000014130 -0.000000957 0.000018087 12 6 0.000004660 0.000009509 -0.000005592 13 1 -0.000010148 0.000007009 0.000001816 14 1 0.000028022 0.000006663 -0.000010916 15 1 -0.000000894 0.000023722 -0.000026308 16 8 0.000094795 0.000033018 0.000015128 17 1 -0.000018680 0.000006122 -0.000011905 18 6 -0.000089603 -0.000027326 0.000021492 19 1 -0.000077453 -0.000152942 0.000007561 20 1 -0.000111160 -0.000018198 -0.000073946 21 1 -0.000064023 -0.000045101 -0.000011598 22 8 0.000105710 0.000174274 0.000136465 23 8 0.000018505 -0.000040885 -0.000038841 24 1 -0.000010998 -0.000013028 0.000038971 25 7 -0.000007017 0.000037014 0.000020995 26 1 -0.000016471 0.000042309 0.000026292 27 6 -0.000017435 0.000029781 -0.000014928 28 1 0.000006283 0.000016719 -0.000028707 29 1 -0.000013272 0.000074183 -0.000028291 30 1 -0.000008676 0.000038991 -0.000027236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174274 RMS 0.000046346 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: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 3.69648 # 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 6 0 -1.393180 -1.208257 -0.313396 2 8 0 -1.659243 0.011585 -1.089978 3 1 0 -0.345512 1.167013 -1.026169 4 1 0 -1.923634 -0.273655 -1.968463 5 6 0 -2.704362 -1.960712 -0.154469 6 1 0 -3.056698 -2.285490 -1.135389 7 1 0 -2.541624 -2.839555 0.469806 8 1 0 -3.466884 -1.327377 0.299398 9 6 0 2.521201 -0.455872 -0.150259 10 7 0 -0.833809 -0.819668 0.944969 11 1 0 0.121128 -0.491773 0.836696 12 6 0 -1.607566 0.092054 1.772197 13 1 0 -0.976362 0.426273 2.597211 14 1 0 -1.976241 0.977204 1.234368 15 1 0 -2.470610 -0.417412 2.208394 16 8 0 -0.525578 -2.001426 -1.027021 17 1 0 0.348907 -1.558520 -1.091796 18 6 0 3.853520 -1.084646 0.208862 19 1 0 4.538123 -0.329573 0.597849 20 1 0 3.687334 -1.820757 1.000690 21 1 0 4.287829 -1.590307 -0.652692 22 8 0 1.916795 -0.838936 -1.173145 23 8 0 2.079305 0.436941 0.641771 24 1 0 0.936583 1.976517 -1.704675 25 7 0 0.447473 1.809217 -0.829869 26 1 0 1.130410 1.253179 -0.178181 27 6 0 -0.012469 3.061156 -0.201632 28 1 0 -0.712284 3.579740 -0.855358 29 1 0 -0.507518 2.813573 0.735882 30 1 0 0.844964 3.699483 0.004400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.470334 0.000000 3 H 2.692129 1.750707 0.000000 4 H 1.973350 0.960729 2.335361 0.000000 5 C 1.520080 2.420207 4.013314 2.597359 0.000000 6 H 2.145552 2.689144 4.391154 2.454654 1.091707 7 H 2.143236 3.367569 4.807643 3.593176 1.090215 8 H 2.165630 2.644002 4.209759 2.938562 1.090206 9 C 3.989371 4.310186 3.408668 4.805792 5.437929 10 N 1.430867 2.348049 2.840901 3.158154 2.451472 11 H 2.032041 2.671172 2.537634 3.478153 3.335204 12 C 2.467077 2.863772 3.252563 3.771761 3.021399 13 H 3.364084 3.772751 3.751739 4.715146 4.031802 14 H 2.740762 2.536827 2.793802 3.438829 3.330222 15 H 2.854070 3.423684 4.181965 4.214972 2.831879 16 O 1.375177 2.311141 3.173551 2.413725 2.347360 17 H 1.939964 2.549098 2.813370 2.753882 3.219129 18 C 5.274078 5.768819 4.922107 6.226875 6.626109 19 H 6.064884 6.432146 5.359767 6.952942 7.461916 20 H 5.283332 6.026131 5.412834 6.533939 6.496749 21 H 5.703941 6.174540 5.404641 6.484374 7.019697 22 O 3.439695 3.676731 3.027122 3.962445 4.863247 23 O 3.959441 4.142056 3.032287 4.831334 5.409825 24 H 4.184045 3.313174 1.661155 3.648794 5.582239 25 N 3.572100 2.781617 1.039128 3.355131 4.960100 26 H 3.527813 3.186706 1.704364 3.855324 5.003513 27 C 4.488512 3.577836 2.092501 4.230273 5.698041 28 H 4.866442 3.699123 2.446416 4.189872 5.929269 29 H 4.249764 3.537142 2.417070 4.341641 5.330351 30 H 5.403350 4.590132 2.982065 5.229068 6.682871 6 7 8 9 10 6 H 0.000000 7 H 1.774525 0.000000 8 H 1.773371 1.780963 0.000000 9 C 5.952390 5.630153 6.067856 0.000000 10 N 3.379017 2.687444 2.758190 3.547953 0.000000 11 H 4.147905 3.568885 3.723004 2.595326 1.015453 12 C 4.025761 3.341110 2.764233 4.587241 1.454044 13 H 5.061003 4.200182 3.815486 4.534282 2.074269 14 H 4.174722 3.933429 2.899531 4.919135 2.148872 15 H 3.874803 2.982367 2.337706 5.521132 2.106459 16 O 2.549314 2.647148 3.296211 3.527083 2.319548 17 H 3.482604 3.526304 4.068060 2.611741 2.468428 18 C 7.141439 6.636691 7.324987 1.516377 4.752170 19 H 8.031876 7.512605 8.072474 2.154899 5.405400 20 H 7.089483 6.334011 7.205419 2.132477 4.630984 21 H 7.393129 7.032926 7.817364 2.158785 5.420109 22 O 5.179728 5.155508 5.602763 1.248335 3.471686 23 O 6.078524 5.667273 5.830116 1.272674 3.187041 24 H 5.868141 6.326202 5.858544 3.292984 4.239523 25 N 5.398072 5.677582 5.141562 3.145290 3.420931 26 H 5.565097 5.536623 5.293625 2.203619 3.068602 27 C 6.223010 6.454909 5.607427 4.334929 4.129175 28 H 6.322627 6.805137 5.744657 5.219076 4.755075 29 H 6.000034 6.013837 5.108408 4.543969 3.653850 30 H 7.234776 7.378658 6.629357 4.483377 4.911789 11 12 13 14 15 11 H 0.000000 12 C 2.050464 0.000000 13 H 2.268635 1.091223 0.000000 14 H 2.591331 1.099396 1.777814 0.000000 15 H 2.933290 1.093008 1.759477 1.771463 0.000000 16 O 2.484094 3.659096 4.385429 4.011302 4.093917 17 H 2.215607 3.841177 4.393690 4.152981 4.488102 18 C 3.830982 5.801044 5.595967 6.268094 6.666179 19 H 4.426421 6.271074 5.914245 6.674561 7.191934 20 H 3.809319 5.682432 5.417386 6.321334 6.430256 21 H 4.559215 6.592883 6.506932 7.027921 7.432226 22 O 2.717425 4.686460 4.917996 4.924450 5.555340 23 O 2.175997 3.871670 3.627804 4.134067 4.887326 24 H 3.635380 4.702397 4.956696 4.256894 5.714190 25 N 2.859806 3.733977 3.960393 3.290548 4.764884 26 H 2.256874 3.556501 3.581209 3.423849 4.631842 27 C 3.703954 3.905881 3.962981 3.203334 4.893987 28 H 4.487186 4.457525 4.683409 3.568996 5.334370 29 H 3.366106 3.112992 3.063259 2.403723 4.057250 30 H 4.333968 4.706756 4.555634 4.108871 5.727079 16 17 18 19 20 16 O 0.000000 17 H 0.982388 0.000000 18 C 4.641594 3.768101 0.000000 19 H 5.574619 4.681319 1.090930 0.000000 20 H 4.678983 3.948717 1.093832 1.763450 0.000000 21 H 4.845413 3.963449 1.089308 1.793307 1.774084 22 O 2.708860 1.727047 2.391907 3.204252 2.970579 23 O 3.939025 3.159335 2.377073 2.575900 2.794956 24 H 4.291988 3.635584 4.641214 4.857032 5.413402 25 N 3.937855 3.379345 4.588525 4.831792 5.198495 26 H 3.749038 3.057956 3.609786 3.836644 4.168534 27 C 5.155025 4.718516 5.683490 5.730977 6.242370 28 H 5.586926 5.252023 6.613292 6.705319 7.208808 29 H 5.127608 4.815503 5.873033 5.946168 6.256509 30 H 5.953367 5.393915 5.655184 5.497717 6.288458 21 22 23 24 25 21 H 0.000000 22 O 2.541108 0.000000 23 O 3.265417 2.224453 0.000000 24 H 5.005972 3.028220 3.030168 0.000000 25 N 5.131909 3.047861 2.590702 1.016122 0.000000 26 H 4.275496 2.446487 1.496318 1.700286 1.095572 27 C 6.350758 4.458320 3.460253 2.082374 1.474306 28 H 7.195247 5.151479 4.462235 2.451617 2.116704 29 H 6.657150 4.781474 3.514098 2.956757 2.091008 30 H 6.345625 4.809644 3.545986 2.428569 2.104070 26 27 28 29 30 26 H 0.000000 27 C 2.139042 0.000000 28 H 3.044171 1.089049 0.000000 29 H 2.439907 1.088716 1.777916 0.000000 30 H 2.469659 1.088624 1.782847 1.774573 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9612006 0.6012870 0.4740491 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 839.5406126630 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 839.5194590268 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.86D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000800 0.002154 0.000309 Rot= 1.000000 -0.000175 -0.000108 -0.000371 Ang= -0.05 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13330992. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2097. Iteration 1 A*A^-1 deviation from orthogonality is 1.57D-15 for 2103 1478. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2097. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 2097 2080. Error on total polarization charges = 0.00571 SCF Done: E(RwB97XD) = -649.917904315 A.U. after 13 cycles NFock= 13 Conv=0.90D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000019655 -0.000010862 0.000009303 2 8 0.000008950 -0.000023265 0.000000235 3 1 -0.000005375 0.000019218 0.000027968 4 1 0.000026603 -0.000016114 0.000010309 5 6 0.000037112 -0.000027950 0.000010310 6 1 0.000039329 -0.000030907 0.000003749 7 1 0.000049480 -0.000026161 -0.000002401 8 1 0.000030658 -0.000050015 0.000006863 9 6 -0.000052913 -0.000008025 -0.000073826 10 7 0.000007276 0.000000707 0.000011058 11 1 0.000013036 -0.000000578 0.000014966 12 6 0.000003845 0.000007501 -0.000002652 13 1 -0.000009014 0.000002972 0.000002424 14 1 0.000025030 0.000004592 -0.000006647 15 1 0.000001154 0.000018761 -0.000023106 16 8 0.000080530 0.000027569 0.000013035 17 1 -0.000014523 0.000004833 -0.000009899 18 6 -0.000076417 -0.000019755 0.000037907 19 1 -0.000084596 -0.000151428 0.000006342 20 1 -0.000098447 -0.000004526 -0.000084892 21 1 -0.000050674 -0.000033023 -0.000009924 22 8 0.000091257 0.000147395 0.000110669 23 8 0.000018007 -0.000029081 -0.000029364 24 1 -0.000010897 -0.000012022 0.000034662 25 7 -0.000006366 0.000034269 0.000015581 26 1 -0.000013683 0.000038242 0.000020552 27 6 -0.000015596 0.000025582 -0.000014465 28 1 0.000004934 0.000013959 -0.000025462 29 1 -0.000010236 0.000064295 -0.000027178 30 1 -0.000008118 0.000033818 -0.000026112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151428 RMS 0.000040811 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: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09987 NET REACTION COORDINATE UP TO THIS POINT = 3.79635 # 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 6 0 -1.388665 -1.210024 -0.311899 2 8 0 -1.657171 0.008762 -1.088699 3 1 0 -0.346672 1.169670 -1.021040 4 1 0 -1.919014 -0.277178 -1.967714 5 6 0 -2.697620 -1.966469 -0.153590 6 1 0 -3.049172 -2.291357 -1.134752 7 1 0 -2.532057 -2.845409 0.469805 8 1 0 -3.461959 -1.335935 0.301096 9 6 0 2.518493 -0.450559 -0.152155 10 7 0 -0.831253 -0.819771 0.946986 11 1 0 0.123601 -0.491430 0.839515 12 6 0 -1.606295 0.093314 1.771541 13 1 0 -0.977311 0.426652 2.598598 14 1 0 -1.971858 0.978988 1.232443 15 1 0 -2.471594 -0.414710 2.204897 16 8 0 -0.518432 -2.001247 -1.024686 17 1 0 0.353133 -1.553452 -1.093839 18 6 0 3.843858 -1.092884 0.208425 19 1 0 4.533216 -0.346513 0.605754 20 1 0 3.667632 -1.833057 0.994335 21 1 0 4.277593 -1.596361 -0.654694 22 8 0 1.915273 -0.821792 -1.180354 23 8 0 2.079728 0.439726 0.644205 24 1 0 0.935821 1.975478 -1.701580 25 7 0 0.445855 1.812837 -0.826331 26 1 0 1.128670 1.258883 -0.173213 27 6 0 -0.014087 3.067941 -0.204497 28 1 0 -0.712618 3.583930 -0.861643 29 1 0 -0.510590 2.825257 0.733525 30 1 0 0.843494 3.706709 -0.000438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.470018 0.000000 3 H 2.692875 1.752054 0.000000 4 H 1.973118 0.960724 2.337054 0.000000 5 C 1.520077 2.420435 4.014324 2.598265 0.000000 6 H 2.145612 2.688929 4.392624 2.455199 1.091705 7 H 2.143103 3.367589 4.808262 3.593484 1.090214 8 H 2.165678 2.645184 4.210833 2.940942 1.090195 9 C 3.983490 4.303982 3.404302 4.797685 5.431926 10 N 1.431012 2.347897 2.840039 3.158022 2.451430 11 H 2.032013 2.671956 2.538124 3.478320 3.334859 12 C 2.467138 2.861941 3.247106 3.770554 3.023214 13 H 3.364359 3.772665 3.748541 4.715229 4.032497 14 H 2.741693 2.535364 2.784919 3.438277 3.335197 15 H 2.852984 3.419121 4.175191 4.211287 2.832225 16 O 1.375284 2.311052 3.175568 2.413161 2.347100 17 H 1.939906 2.545949 2.812547 2.748669 3.218966 18 C 5.259635 5.758253 4.918463 6.213827 6.609473 19 H 6.054454 6.427929 5.362702 6.946856 7.448882 20 H 5.259331 6.007067 5.403031 6.511920 6.469310 21 H 5.689750 6.163295 5.400830 6.470100 7.002977 22 O 3.438160 3.668866 3.017896 3.951998 4.862439 23 O 3.957975 4.141630 3.032042 4.829701 5.408263 24 H 4.181133 3.311676 1.660496 3.646281 5.580064 25 N 3.573205 2.783207 1.039074 3.356117 4.961570 26 H 3.528698 3.187762 1.703938 3.855917 5.004376 27 C 4.494661 3.583310 2.093032 4.234087 5.705193 28 H 4.872500 3.704803 2.447034 4.193679 5.937046 29 H 4.259979 3.545108 2.417919 4.348040 5.341415 30 H 5.408678 4.594828 2.982396 5.231919 6.689387 6 7 8 9 10 6 H 0.000000 7 H 1.774537 0.000000 8 H 1.773381 1.780924 0.000000 9 C 5.945833 5.624073 6.062601 0.000000 10 N 3.379106 2.687683 2.757573 3.544747 0.000000 11 H 4.147765 3.567971 3.722811 2.592410 1.015433 12 C 4.026796 3.344794 2.765583 4.583697 1.454065 13 H 5.061431 4.201831 3.815588 4.533959 2.074302 14 H 4.178442 3.939728 2.906317 4.911616 2.148954 15 H 3.874100 2.987055 2.335366 5.518872 2.106450 16 O 2.549691 2.645902 3.296162 3.519781 2.319748 17 H 3.481645 3.526819 4.067933 2.606133 2.471037 18 C 7.124207 6.617548 7.310446 1.516309 4.740963 19 H 8.019001 7.495401 8.061922 2.155077 5.396104 20 H 7.061056 6.303660 7.180444 2.132197 4.611829 21 H 7.375294 7.013982 7.802693 2.158666 5.410063 22 O 5.177588 5.157208 5.601219 1.248552 3.474045 23 O 6.076933 5.664900 5.829322 1.272522 3.186193 24 H 5.865777 6.323135 5.858040 3.285000 4.236847 25 N 5.399514 5.678661 5.143624 3.142181 3.421445 26 H 5.566249 5.537112 5.294518 2.203235 3.068705 27 C 6.228899 6.462396 5.615832 4.335498 4.136179 28 H 6.328750 6.813187 5.754643 5.217332 4.762122 29 H 6.009542 6.025972 5.119873 4.548708 3.665327 30 H 7.239911 7.385507 6.637477 4.484587 4.918477 11 12 13 14 15 11 H 0.000000 12 C 2.050155 0.000000 13 H 2.269197 1.091219 0.000000 14 H 2.589879 1.099400 1.777802 0.000000 15 H 2.933460 1.092991 1.759481 1.771383 0.000000 16 O 2.483344 3.659169 4.385596 4.011095 4.094160 17 H 2.217755 3.842083 4.396020 4.150955 4.489707 18 C 3.821039 5.792630 5.591564 6.258101 6.658134 19 H 4.418184 6.264671 5.910593 6.668259 7.185351 20 H 3.792637 5.668268 5.408830 6.306200 6.416172 21 H 4.550735 6.584965 6.503115 7.017789 7.424627 22 O 2.720129 4.685354 4.919973 4.916726 5.556099 23 O 2.175232 3.870098 3.628403 4.129429 4.886753 24 H 3.633524 4.697601 4.954842 4.249245 5.708243 25 N 2.861562 3.730552 3.959426 3.283168 4.760443 26 H 2.258180 3.552555 3.579204 3.415770 4.627982 27 C 3.711878 3.910020 3.970082 3.203340 4.896262 28 H 4.494637 4.462815 4.691667 3.571639 5.337302 29 H 3.378438 3.121147 3.074026 2.406852 4.062987 30 H 4.341444 4.711475 4.563890 4.109338 5.730568 16 17 18 19 20 16 O 0.000000 17 H 0.982307 0.000000 18 C 4.623338 3.754088 0.000000 19 H 5.560182 4.671019 1.090942 0.000000 20 H 4.650577 3.927411 1.093876 1.763532 0.000000 21 H 4.827285 3.949187 1.089308 1.793375 1.774084 22 O 2.708923 1.727164 2.391995 3.204637 2.970302 23 O 3.936240 3.158273 2.377173 2.576674 2.794561 24 H 4.288051 3.627978 4.638927 4.863813 5.407004 25 N 3.939090 3.378174 4.589157 4.839439 5.194922 26 H 3.750520 3.059124 3.612298 3.843828 4.167684 27 C 5.159820 4.720493 5.689175 5.743950 6.245962 28 H 5.590930 5.251898 6.616579 6.717172 7.209369 29 H 5.136780 4.822693 5.881222 5.959566 6.263023 30 H 5.956902 5.394930 5.664089 5.514537 6.297169 21 22 23 24 25 21 H 0.000000 22 O 2.541030 0.000000 23 O 3.265486 2.224295 0.000000 24 H 5.002144 3.009273 3.028162 0.000000 25 N 5.131696 3.037399 2.591805 1.016159 0.000000 26 H 4.277845 2.441779 1.497899 1.699001 1.095292 27 C 6.354283 4.450253 3.465815 2.082560 1.474283 28 H 7.195863 5.139823 4.466632 2.451522 2.116620 29 H 6.663674 4.780032 3.522568 2.957019 2.091156 30 H 6.351664 4.800858 3.552045 2.428903 2.104036 26 27 28 29 30 26 H 0.000000 27 C 2.139992 0.000000 28 H 3.044688 1.089051 0.000000 29 H 2.441900 1.088713 1.777910 0.000000 30 H 2.470431 1.088627 1.782760 1.774599 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9591502 0.6028758 0.4746652 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 839.7112175725 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 839.6900580566 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.86D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000825 0.002191 0.000313 Rot= 1.000000 -0.000164 -0.000097 -0.000373 Ang= -0.05 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13305708. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2101. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2101 54. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2101. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 1642 605. Error on total polarization charges = 0.00570 SCF Done: E(RwB97XD) = -649.917930748 A.U. after 13 cycles NFock= 13 Conv=0.92D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000017055 -0.000009090 0.000007810 2 8 0.000008310 -0.000019338 0.000002244 3 1 -0.000004157 0.000017772 0.000023061 4 1 0.000021723 -0.000013408 0.000007984 5 6 0.000032425 -0.000023622 0.000008903 6 1 0.000034216 -0.000026345 0.000003167 7 1 0.000042779 -0.000021759 -0.000002091 8 1 0.000027016 -0.000042482 0.000005755 9 6 -0.000047110 -0.000008584 -0.000063300 10 7 0.000008045 -0.000000185 0.000008864 11 1 0.000011538 0.000000100 0.000012334 12 6 0.000003277 0.000005390 0.000000108 13 1 -0.000007532 -0.000000151 0.000003072 14 1 0.000021966 0.000003166 -0.000003647 15 1 0.000002444 0.000014156 -0.000019384 16 8 0.000071444 0.000025626 0.000009846 17 1 -0.000013646 0.000002437 -0.000008156 18 6 -0.000063413 -0.000014916 0.000055134 19 1 -0.000097007 -0.000153220 0.000001938 20 1 -0.000085845 0.000013209 -0.000101464 21 1 -0.000038071 -0.000021951 -0.000005835 22 8 0.000089864 0.000127632 0.000110223 23 8 0.000017571 -0.000025825 -0.000028925 24 1 -0.000010243 -0.000011891 0.000031780 25 7 -0.000004885 0.000031470 0.000011697 26 1 -0.000012001 0.000034706 0.000015840 27 6 -0.000013395 0.000021480 -0.000013945 28 1 0.000003518 0.000011381 -0.000022683 29 1 -0.000008159 0.000055455 -0.000025473 30 1 -0.000007726 0.000028787 -0.000024858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153220 RMS 0.000038592 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: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09986 NET REACTION COORDINATE UP TO THIS POINT = 3.89621 # 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 6 0 -1.384163 -1.211693 -0.310472 2 8 0 -1.655132 0.006136 -1.087347 3 1 0 -0.347801 1.172355 -1.016179 4 1 0 -1.914637 -0.280397 -1.966855 5 6 0 -2.690927 -1.972035 -0.152748 6 1 0 -3.041709 -2.297035 -1.134147 7 1 0 -2.522604 -2.851058 0.469789 8 1 0 -3.457034 -1.344239 0.302725 9 6 0 2.515824 -0.445257 -0.153841 10 7 0 -0.828565 -0.819949 0.948906 11 1 0 0.126142 -0.491009 0.842152 12 6 0 -1.604876 0.094206 1.771113 13 1 0 -0.978067 0.426478 2.600243 14 1 0 -1.967446 0.980526 1.231048 15 1 0 -2.472329 -0.412579 2.201560 16 8 0 -0.511418 -2.000933 -1.022595 17 1 0 0.357339 -1.548534 -1.095817 18 6 0 3.834148 -1.100923 0.208226 19 1 0 4.527524 -0.363630 0.615416 20 1 0 3.647564 -1.846269 0.986908 21 1 0 4.268180 -1.600869 -0.656807 22 8 0 1.913813 -0.805210 -1.186990 23 8 0 2.080196 0.442808 0.646459 24 1 0 0.935079 1.974491 -1.698758 25 7 0 0.444266 1.816490 -0.823094 26 1 0 1.126986 1.264667 -0.168540 27 6 0 -0.015713 3.074681 -0.207615 28 1 0 -0.713081 3.588008 -0.868077 29 1 0 -0.513540 2.836820 0.730940 30 1 0 0.841981 3.713953 -0.005605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.469716 0.000000 3 H 2.693650 1.753353 0.000000 4 H 1.972896 0.960718 2.338643 0.000000 5 C 1.520075 2.420642 4.015338 2.599086 0.000000 6 H 2.145662 2.688751 4.394055 2.455712 1.091703 7 H 2.142983 3.367601 4.808921 3.593766 1.090214 8 H 2.165727 2.646254 4.211897 2.943083 1.090185 9 C 3.977669 4.297914 3.400094 4.789904 5.425984 10 N 1.431149 2.347756 2.839361 3.157900 2.451394 11 H 2.031981 2.672649 2.538659 3.478456 3.334537 12 C 2.467202 2.860258 3.242166 3.769442 3.024913 13 H 3.364637 3.772721 3.745941 4.715424 4.033077 14 H 2.742686 2.534153 2.776703 3.437921 3.340049 15 H 2.851840 3.414680 4.168870 4.207633 2.832393 16 O 1.375391 2.310974 3.177510 2.412653 2.346854 17 H 1.939859 2.543051 2.811903 2.743857 3.218797 18 C 5.245196 5.747720 4.914841 6.201030 6.592855 19 H 6.043552 6.423501 5.365645 6.940928 7.435258 20 H 5.234898 5.987698 5.393272 6.489588 6.441358 21 H 5.676300 6.152516 5.396962 6.456554 6.987203 22 O 3.436591 3.661364 3.009126 3.942163 4.861560 23 O 3.956624 4.141189 3.031794 4.828160 5.406830 24 H 4.178275 3.310202 1.659854 3.643800 5.577914 25 N 3.574328 2.784723 1.039020 3.357015 4.963035 26 H 3.529642 3.188775 1.703528 3.856505 5.005292 27 C 4.500692 3.588536 2.093538 4.237616 5.712190 28 H 4.878360 3.710167 2.447599 4.197095 5.944547 29 H 4.270009 3.552769 2.418747 4.354103 5.352289 30 H 5.413931 4.599310 2.982711 5.234528 6.695786 6 7 8 9 10 6 H 0.000000 7 H 1.774548 0.000000 8 H 1.773390 1.780891 0.000000 9 C 5.939381 5.618055 6.057363 0.000000 10 N 3.379185 2.687885 2.757042 3.541381 0.000000 11 H 4.147621 3.567120 3.722651 2.589338 1.015413 12 C 4.027785 3.348171 2.766907 4.580026 1.454085 13 H 5.061799 4.203174 3.815666 4.533451 2.074331 14 H 4.182175 3.945726 2.912934 4.904129 2.149038 15 H 3.873280 2.991277 2.333068 5.516398 2.106431 16 O 2.549998 2.644766 3.296114 3.512699 2.319940 17 H 3.480696 3.527288 4.067811 2.600692 2.473478 18 C 7.107042 6.598461 7.295852 1.516236 4.729529 19 H 8.005767 7.477487 8.050623 2.155309 5.385827 20 H 7.031957 6.272797 7.155099 2.131896 4.592440 21 H 7.358462 6.996209 7.788805 2.158511 5.400459 22 O 5.175474 5.158702 5.599625 1.248751 3.476048 23 O 6.075459 5.662732 5.828602 1.272363 3.185423 24 H 5.863408 6.320134 5.857521 3.277301 4.234319 25 N 5.400913 5.679777 5.145660 3.139228 3.422119 26 H 5.567416 5.537704 5.295443 2.202935 3.068956 27 C 6.234616 6.469757 5.624054 4.336073 4.143237 28 H 6.334589 6.820984 5.764296 5.215666 4.769156 29 H 6.018857 6.037921 5.131157 4.553231 3.676780 30 H 7.244904 7.392280 6.645443 4.485839 4.925250 11 12 13 14 15 11 H 0.000000 12 C 2.049847 0.000000 13 H 2.269790 1.091215 0.000000 14 H 2.588391 1.099404 1.777789 0.000000 15 H 2.933632 1.092973 1.759484 1.771311 0.000000 16 O 2.482667 3.659244 4.385777 4.010987 4.094290 17 H 2.219805 3.842938 4.398277 4.149104 4.491114 18 C 3.810927 5.783938 5.586781 6.247967 6.649726 19 H 4.409058 6.257123 5.905535 6.661111 7.177478 20 H 3.775989 5.654073 5.400435 6.291161 6.401869 21 H 4.542592 6.577299 6.499356 7.007898 7.417328 22 O 2.722482 4.684069 4.921704 4.909169 5.556498 23 O 2.174543 3.868608 3.629121 4.124839 4.886258 24 H 3.631706 4.693277 4.953572 4.242214 5.702719 25 N 2.863354 3.727621 3.959091 3.276384 4.756449 26 H 2.259554 3.548987 3.577705 3.408092 4.624456 27 C 3.719714 3.914593 3.977835 3.203826 4.898986 28 H 4.501949 4.468475 4.700503 3.574733 5.340629 29 H 3.390576 3.129682 3.085422 2.410348 4.069173 30 H 4.348887 4.716610 4.572801 4.110209 5.734501 16 17 18 19 20 16 O 0.000000 17 H 0.982225 0.000000 18 C 4.605311 3.740199 0.000000 19 H 5.545699 4.660768 1.090951 0.000000 20 H 4.621596 3.905377 1.093938 1.763676 0.000000 21 H 4.810240 3.935752 1.089317 1.793480 1.774031 22 O 2.708972 1.727269 2.392020 3.205486 2.969095 23 O 3.933710 3.157405 2.377288 2.576959 2.795070 24 H 4.284104 3.620639 4.636741 4.871126 5.400795 25 N 3.940286 3.377176 4.589796 4.847188 5.191631 26 H 3.752055 3.060440 3.614789 3.850922 4.167289 27 C 5.164472 4.722518 5.694736 5.756766 6.249978 28 H 5.594712 5.251830 6.619803 6.729051 7.210239 29 H 5.145750 4.829782 5.889096 5.972316 6.269899 30 H 5.960359 5.396036 5.672902 5.531327 6.306540 21 22 23 24 25 21 H 0.000000 22 O 2.541104 0.000000 23 O 3.265332 2.224133 0.000000 24 H 4.997842 2.991081 3.026118 0.000000 25 N 5.131113 3.027425 2.592847 1.016193 0.000000 26 H 4.279813 2.437361 1.499429 1.697717 1.095014 27 C 6.357222 4.442499 3.471171 2.082769 1.474258 28 H 7.195973 5.128610 4.470849 2.451509 2.116541 29 H 6.669616 4.778586 3.530708 2.957286 2.091288 30 H 6.356905 4.792424 3.557915 2.429231 2.104004 26 27 28 29 30 26 H 0.000000 27 C 2.140896 0.000000 28 H 3.045178 1.089053 0.000000 29 H 2.443779 1.088712 1.777907 0.000000 30 H 2.471190 1.088631 1.782677 1.774627 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9571028 0.6044575 0.4752798 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 839.8788650296 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 839.8577003800 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.86D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000840 0.002206 0.000314 Rot= 1.000000 -0.000155 -0.000086 -0.000371 Ang= -0.05 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13267827. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 2085. Iteration 1 A*A^-1 deviation from orthogonality is 4.36D-15 for 2100 1524. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 2085. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2103 374. Error on total polarization charges = 0.00570 SCF Done: E(RwB97XD) = -649.917953922 A.U. after 13 cycles NFock= 13 Conv=0.96D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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= 2.2705, EpsInf= 2.2374) 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845792822. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 1.20D-01 6.34D-02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 1.64D-02 4.47D-02. 87 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 3.66D-04 3.09D-03. 87 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 3.42D-06 2.16D-04. 87 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 2.46D-08 2.21D-05. 87 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.46D-10 1.23D-06. 80 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 6.59D-13 7.84D-08. 14 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.17D-15 8.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 616 with 93 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. D2PCM: C-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 6 0.000014676 -0.000007472 0.000006317 2 8 0.000007712 -0.000015668 0.000004189 3 1 -0.000003434 0.000015807 0.000019199 4 1 0.000017001 -0.000010881 0.000005700 5 6 0.000027918 -0.000019812 0.000007786 6 1 0.000029143 -0.000022165 0.000002616 7 1 0.000036455 -0.000017418 -0.000002122 8 1 0.000023718 -0.000035804 0.000004818 9 6 -0.000034260 -0.000008838 -0.000041474 10 7 0.000008764 -0.000000914 0.000006818 11 1 0.000009322 0.000001453 0.000009987 12 6 0.000002929 0.000003213 0.000002588 13 1 -0.000005942 -0.000002650 0.000003473 14 1 0.000019130 0.000001993 -0.000001518 15 1 0.000003390 0.000010063 -0.000015674 16 8 0.000058800 0.000020807 0.000007370 17 1 -0.000010987 0.000002513 -0.000006715 18 6 -0.000044390 -0.000013832 0.000078253 19 1 -0.000111070 -0.000159285 -0.000005294 20 1 -0.000071815 0.000036049 -0.000123684 21 1 -0.000026036 -0.000010073 0.000002200 22 8 0.000079697 0.000104248 0.000089299 23 8 0.000015959 -0.000018143 -0.000021802 24 1 -0.000010499 -0.000010137 0.000028903 25 7 -0.000003358 0.000029181 0.000007958 26 1 -0.000009999 0.000030668 0.000012025 27 6 -0.000011838 0.000016944 -0.000013242 28 1 0.000002745 0.000008530 -0.000019709 29 1 -0.000006337 0.000047851 -0.000024925 30 1 -0.000007395 0.000023773 -0.000023338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159285 RMS 0.000036387 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: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09983 NET REACTION COORDINATE UP TO THIS POINT = 3.99604 # 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 6 0 -1.379722 -1.213192 -0.309110 2 8 0 -1.653150 0.003773 -1.085925 3 1 0 -0.348809 1.174913 -1.011710 4 1 0 -1.910696 -0.283234 -1.965852 5 6 0 -2.684366 -1.977271 -0.151929 6 1 0 -3.034420 -2.302391 -1.133546 7 1 0 -2.513420 -2.856350 0.469807 8 1 0 -3.452151 -1.352084 0.304279 9 6 0 2.513331 -0.439972 -0.155319 10 7 0 -0.825779 -0.820139 0.950729 11 1 0 0.128705 -0.490405 0.844604 12 6 0 -1.603368 0.094717 1.770984 13 1 0 -0.978626 0.425844 2.602120 14 1 0 -1.963232 0.981740 1.230259 15 1 0 -2.472752 -0.411121 2.198583 16 8 0 -0.504594 -2.000438 -1.020736 17 1 0 0.361465 -1.543722 -1.097738 18 6 0 3.824550 -1.108604 0.208252 19 1 0 4.520769 -0.380978 0.627461 20 1 0 3.627112 -1.860603 0.977723 21 1 0 4.260305 -1.603090 -0.659066 22 8 0 1.912675 -0.789164 -1.193148 23 8 0 2.080680 0.446029 0.648622 24 1 0 0.934438 1.973494 -1.696248 25 7 0 0.442777 1.820030 -0.820230 26 1 0 1.125404 1.270395 -0.164231 27 6 0 -0.017368 3.081144 -0.210998 28 1 0 -0.713699 3.591733 -0.874660 29 1 0 -0.516420 2.847939 0.728063 30 1 0 0.840363 3.721008 -0.011039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.469425 0.000000 3 H 2.694342 1.754532 0.000000 4 H 1.972701 0.960716 2.340100 0.000000 5 C 1.520072 2.420805 4.016257 2.599740 0.000000 6 H 2.145711 2.688600 4.395338 2.456112 1.091702 7 H 2.142883 3.367591 4.809523 3.593972 1.090209 8 H 2.165756 2.647153 4.212870 2.944829 1.090173 9 C 3.972076 4.292144 3.396043 4.782741 5.420273 10 N 1.431272 2.347623 2.838820 3.157809 2.451358 11 H 2.031952 2.673230 2.539135 3.478611 3.334249 12 C 2.467273 2.858789 3.237920 3.768453 3.026431 13 H 3.364904 3.772904 3.744001 4.715710 4.033522 14 H 2.743696 2.533234 2.769495 3.437738 3.344581 15 H 2.850712 3.410554 4.163247 4.204139 2.832404 16 O 1.375506 2.310907 3.179183 2.412293 2.346651 17 H 1.939824 2.540385 2.811205 2.739556 3.218635 18 C 5.230970 5.737375 4.911180 6.188780 6.576496 19 H 6.032043 6.418801 5.368471 6.935313 7.420888 20 H 5.209939 5.967890 5.383322 6.466842 6.412838 21 H 5.664308 6.142732 5.393106 6.444452 6.973210 22 O 3.435288 3.654498 3.000805 3.933345 4.860919 23 O 3.955331 4.140740 3.031566 4.826839 5.405454 24 H 4.175459 3.308762 1.659230 3.641468 5.575770 25 N 3.575358 2.786088 1.038965 3.357827 4.964388 26 H 3.530560 3.189704 1.703127 3.857137 5.006180 27 C 4.506324 3.593256 2.093969 4.240665 5.718735 28 H 4.883722 3.714923 2.448049 4.199866 5.951443 29 H 4.279463 3.559773 2.419487 4.359521 5.362558 30 H 5.418852 4.603349 2.982964 5.236752 6.701787 6 7 8 9 10 6 H 0.000000 7 H 1.774557 0.000000 8 H 1.773393 1.780851 0.000000 9 C 5.933219 5.612299 6.052285 0.000000 10 N 3.379256 2.688043 2.756573 3.538011 0.000000 11 H 4.147497 3.566369 3.722495 2.586278 1.015394 12 C 4.028689 3.351127 2.768114 4.576434 1.454106 13 H 5.062091 4.204183 3.815682 4.532866 2.074350 14 H 4.185753 3.951193 2.919084 4.897010 2.149117 15 H 3.872397 2.994906 2.330884 5.513866 2.106409 16 O 2.550279 2.643801 3.296076 3.505977 2.320116 17 H 3.479785 3.527769 4.067683 2.595563 2.475750 18 C 7.090206 6.579733 7.281406 1.516096 4.718055 19 H 7.992113 7.458696 8.038343 2.155466 5.374285 20 H 7.002046 6.241444 7.129382 2.131311 4.572913 21 H 7.343512 6.980570 7.776439 2.158361 5.391910 22 O 5.173699 5.160329 5.598261 1.248925 3.477974 23 O 6.074058 5.660692 5.827864 1.272205 3.184643 24 H 5.861029 6.317191 5.856939 3.269890 4.231930 25 N 5.402168 5.680829 5.147552 3.136385 3.422867 26 H 5.568529 5.538327 5.296311 2.202675 3.069297 27 C 6.239883 6.476697 5.631763 4.336564 4.150077 28 H 6.339832 6.828203 5.773244 5.214003 4.775900 29 H 6.027588 6.049265 5.141819 4.557424 3.687828 30 H 7.249504 7.398696 6.652921 4.487025 4.931839 11 12 13 14 15 11 H 0.000000 12 C 2.049542 0.000000 13 H 2.270365 1.091208 0.000000 14 H 2.586917 1.099407 1.777772 0.000000 15 H 2.933790 1.092952 1.759479 1.771250 0.000000 16 O 2.482087 3.659327 4.385959 4.010983 4.094336 17 H 2.221789 3.843776 4.400453 4.147499 4.492361 18 C 3.800840 5.775154 5.581723 6.237985 6.641078 19 H 4.398790 6.248119 5.898609 6.653018 7.167892 20 H 3.759524 5.640076 5.392525 6.276515 6.387475 21 H 4.535329 6.570414 6.496022 6.998807 7.410871 22 O 2.724746 4.682935 4.923407 4.902210 5.556864 23 O 2.173827 3.867211 3.629864 4.120499 4.885778 24 H 3.629866 4.689558 4.952878 4.236096 5.697810 25 N 2.865035 3.725292 3.959372 3.270492 4.753060 26 H 2.260879 3.545909 3.576718 3.401117 4.621377 27 C 3.727143 3.919489 3.986009 3.204857 4.902133 28 H 4.508810 4.474379 4.709675 3.578279 5.344337 29 H 3.402103 3.138371 3.097139 2.414159 4.075677 30 H 4.355982 4.722013 4.582077 4.111515 5.738785 16 17 18 19 20 16 O 0.000000 17 H 0.982129 0.000000 18 C 4.587730 3.726646 0.000000 19 H 5.531138 4.650602 1.090824 0.000000 20 H 4.591774 3.882319 1.093878 1.763688 0.000000 21 H 4.795096 3.923889 1.089329 1.793475 1.773788 22 O 2.709262 1.727633 2.391909 3.206773 2.966473 23 O 3.931361 3.156672 2.377370 2.576514 2.796482 24 H 4.280101 3.613492 4.634565 4.879030 5.394526 25 N 3.941280 3.376159 4.590322 4.854922 5.188419 26 H 3.753511 3.061747 3.617149 3.857761 4.167224 27 C 5.168707 4.724321 5.700008 5.769228 6.254291 28 H 5.597986 5.251538 6.622807 6.740806 7.211237 29 H 5.154143 4.836416 5.896478 5.984088 6.277066 30 H 5.963501 5.397003 5.681427 5.547916 6.316487 21 22 23 24 25 21 H 0.000000 22 O 2.541473 0.000000 23 O 3.264919 2.223970 0.000000 24 H 4.992904 2.973606 3.024142 0.000000 25 N 5.130033 3.017874 2.593865 1.016213 0.000000 26 H 4.281283 2.433156 1.500954 1.696434 1.094720 27 C 6.359347 4.434971 3.476289 2.082976 1.474213 28 H 7.195373 5.117767 4.474863 2.451543 2.116443 29 H 6.674794 4.777036 3.538419 2.957520 2.091379 30 H 6.360972 4.784233 3.563570 2.429523 2.103945 26 27 28 29 30 26 H 0.000000 27 C 2.141710 0.000000 28 H 3.045590 1.089048 0.000000 29 H 2.445489 1.088702 1.777883 0.000000 30 H 2.471886 1.088629 1.782600 1.774649 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9551318 0.6059890 0.4758927 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 840.0444618441 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 840.0232926020 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.86D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000887 0.002219 0.000314 Rot= 1.000000 -0.000148 -0.000073 -0.000368 Ang= -0.05 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13280448. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2085. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2082 1193. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2085. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2104 1518. Error on total polarization charges = 0.00570 SCF Done: E(RwB97XD) = -649.917974247 A.U. after 13 cycles NFock= 13 Conv=0.95D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000014562 -0.000006128 0.000005208 2 8 0.000006857 -0.000010720 0.000003821 3 1 -0.000003310 0.000010922 0.000016034 4 1 0.000013952 -0.000008315 0.000005653 5 6 0.000023874 -0.000017143 0.000004887 6 1 0.000025496 -0.000018538 0.000002155 7 1 0.000031983 -0.000016441 -0.000000991 8 1 0.000019443 -0.000029182 0.000004649 9 6 -0.000023851 0.000005338 -0.000026490 10 7 0.000008459 -0.000000651 0.000005539 11 1 0.000007707 0.000002444 0.000008338 12 6 0.000004426 0.000001479 0.000001312 13 1 -0.000003350 -0.000003918 0.000005025 14 1 0.000016198 0.000002025 -0.000000400 15 1 0.000002098 0.000005417 -0.000011754 16 8 0.000039445 0.000013408 0.000005806 17 1 -0.000000522 0.000007850 -0.000005870 18 6 -0.000030966 -0.000023739 0.000043169 19 1 -0.000074110 -0.000111409 0.000019622 20 1 -0.000063312 -0.000001641 -0.000087087 21 1 -0.000024226 0.000000394 0.000002810 22 8 0.000041753 0.000072088 0.000043175 23 8 0.000007548 -0.000003766 -0.000010197 24 1 -0.000005919 -0.000005183 0.000016412 25 7 -0.000003876 0.000020102 0.000007417 26 1 -0.000007478 0.000024506 0.000011798 27 6 -0.000009215 0.000018448 -0.000012633 28 1 0.000000425 0.000009414 -0.000019903 29 1 -0.000007915 0.000039804 -0.000017256 30 1 -0.000006178 0.000023135 -0.000020249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111409 RMS 0.000025370 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: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09979 NET REACTION COORDINATE UP TO THIS POINT = 4.09582 # 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 6 0 -1.375422 -1.214541 -0.307839 2 8 0 -1.651301 0.001707 -1.084422 3 1 0 -0.349764 1.177433 -1.007664 4 1 0 -1.907128 -0.285656 -1.964734 5 6 0 -2.678014 -1.982221 -0.151133 6 1 0 -3.027384 -2.307436 -1.132961 7 1 0 -2.504500 -2.861371 0.469794 8 1 0 -3.447408 -1.359572 0.305821 9 6 0 2.510985 -0.434864 -0.156593 10 7 0 -0.822916 -0.820375 0.952416 11 1 0 0.131262 -0.489660 0.846777 12 6 0 -1.601734 0.094878 1.771095 13 1 0 -0.978946 0.424706 2.604212 14 1 0 -1.959085 0.982707 1.230010 15 1 0 -2.472905 -0.410237 2.195874 16 8 0 -0.498118 -1.999785 -1.019195 17 1 0 0.365461 -1.539093 -1.099595 18 6 0 3.815291 -1.115985 0.208653 19 1 0 4.513274 -0.398338 0.642177 20 1 0 3.606757 -1.876522 0.967013 21 1 0 4.254078 -1.602903 -0.661491 22 8 0 1.911646 -0.774216 -1.198737 23 8 0 2.081196 0.449505 0.650447 24 1 0 0.933708 1.972765 -1.694217 25 7 0 0.441324 1.823575 -0.817823 26 1 0 1.123949 1.276114 -0.160452 27 6 0 -0.019102 3.087442 -0.214562 28 1 0 -0.714490 3.595339 -0.881288 29 1 0 -0.519313 2.858637 0.724977 30 1 0 0.838596 3.727965 -0.016560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.469166 0.000000 3 H 2.695045 1.755626 0.000000 4 H 1.972521 0.960715 2.341366 0.000000 5 C 1.520078 2.420979 4.017189 2.600335 0.000000 6 H 2.145746 2.688514 4.396551 2.456505 1.091701 7 H 2.142798 3.367604 4.810167 3.594174 1.090212 8 H 2.165811 2.647991 4.213910 2.946383 1.090167 9 C 3.966727 4.286733 3.392301 4.776124 5.414799 10 N 1.431388 2.347499 2.838490 3.157721 2.451345 11 H 2.031917 2.673668 2.539594 3.478684 3.334006 12 C 2.467339 2.857467 3.234325 3.767558 3.027817 13 H 3.365169 3.773196 3.742742 4.716079 4.033863 14 H 2.744730 2.532526 2.763154 3.437707 3.348911 15 H 2.849553 3.406622 4.158255 4.200748 2.832250 16 O 1.375608 2.310857 3.180701 2.411969 2.346441 17 H 1.939816 2.538035 2.810607 2.735732 3.218491 18 C 5.217277 5.727557 4.907838 6.177308 6.560703 19 H 6.020419 6.414293 5.371607 6.930385 7.406257 20 H 5.185130 5.948387 5.374016 6.444294 6.384338 21 H 5.653951 6.134097 5.389384 6.433820 6.961196 22 O 3.434006 3.648248 2.993228 3.925363 4.860218 23 O 3.954184 4.140269 3.031300 4.825595 5.404249 24 H 4.172894 3.307445 1.658677 3.639230 5.573828 25 N 3.576423 2.787357 1.038922 3.358495 4.965766 26 H 3.531563 3.190587 1.702743 3.857718 5.007170 27 C 4.511691 3.597566 2.094392 4.243292 5.724972 28 H 4.888826 3.719283 2.448523 4.202185 5.957997 29 H 4.288403 3.566141 2.420173 4.364304 5.372286 30 H 5.423567 4.607050 2.983236 5.238657 6.707523 6 7 8 9 10 6 H 0.000000 7 H 1.774564 0.000000 8 H 1.773404 1.780832 0.000000 9 C 5.927339 5.606727 6.047425 0.000000 10 N 3.379324 2.688180 2.756225 3.534602 0.000000 11 H 4.147375 3.565722 3.722399 2.583183 1.015376 12 C 4.029533 3.353770 2.769289 4.572861 1.454126 13 H 5.062328 4.204920 3.815698 4.532165 2.074368 14 H 4.189264 3.956303 2.924978 4.890164 2.149197 15 H 3.871428 2.998067 2.328775 5.511248 2.106387 16 O 2.550447 2.642913 3.296035 3.499680 2.320291 17 H 3.478917 3.528184 4.067603 2.590723 2.477810 18 C 7.074015 6.561580 7.267432 1.516095 4.706754 19 H 7.978552 7.439449 8.025556 2.156044 5.361836 20 H 6.971901 6.210042 7.103918 2.131100 4.553862 21 H 7.330644 6.967204 7.765809 2.158150 5.384507 22 O 5.171954 5.161643 5.596944 1.249172 3.479571 23 O 6.072797 5.658900 5.827263 1.272061 3.183967 24 H 5.858787 6.314515 5.856518 3.263245 4.229897 25 N 5.403379 5.681951 5.149489 3.133890 3.423817 26 H 5.569665 5.539101 5.297316 2.202573 3.069858 27 C 6.244832 6.483357 5.639149 4.337204 4.156800 28 H 6.344728 6.835105 5.781800 5.212620 4.782548 29 H 6.035782 6.060080 5.151962 4.561471 3.698518 30 H 7.253841 7.404875 6.660089 4.488389 4.938313 11 12 13 14 15 11 H 0.000000 12 C 2.049225 0.000000 13 H 2.270948 1.091208 0.000000 14 H 2.585398 1.099416 1.777771 0.000000 15 H 2.933949 1.092939 1.759484 1.771213 0.000000 16 O 2.481623 3.659412 4.386164 4.011061 4.094278 17 H 2.223629 3.844552 4.402513 4.146088 4.493412 18 C 3.790983 5.766417 5.576481 6.228250 6.632385 19 H 4.387736 6.237871 5.889945 6.644115 7.156871 20 H 3.743917 5.626841 5.385605 6.262824 6.373569 21 H 4.528995 6.564333 6.493116 6.990462 7.405355 22 O 2.726695 4.681780 4.924972 4.895727 5.556991 23 O 2.173205 3.865952 3.630741 4.116318 4.885421 24 H 3.628238 4.686504 4.952901 4.230789 5.693551 25 N 2.866721 3.723571 3.960344 3.265371 4.750265 26 H 2.262276 3.543380 3.576371 3.394786 4.618810 27 C 3.734261 3.924665 3.994614 3.206280 4.905620 28 H 4.515387 4.480577 4.719275 3.582240 5.348420 29 H 3.413088 3.147120 3.109148 2.418081 4.082352 30 H 4.362800 4.727604 4.591669 4.113076 5.743311 16 17 18 19 20 16 O 0.000000 17 H 0.982075 0.000000 18 C 4.571019 3.713739 0.000000 19 H 5.517140 4.641060 1.090935 0.000000 20 H 4.561822 3.858851 1.094081 1.764177 0.000000 21 H 4.782137 3.913738 1.089392 1.793798 1.773674 22 O 2.709468 1.727874 2.391949 3.209161 2.962930 23 O 3.929325 3.156092 2.377609 2.575637 2.799634 24 H 4.276324 3.606886 4.633013 4.888165 5.389281 25 N 3.942232 3.375305 4.591113 4.863051 5.186167 26 H 3.755005 3.063116 3.619627 3.864650 4.168289 27 C 5.172695 4.726097 5.705303 5.781616 6.259706 28 H 5.601005 5.251318 6.625969 6.752770 7.213228 29 H 5.162058 4.842717 5.903643 5.995137 6.285282 30 H 5.966507 5.398029 5.689928 5.564491 6.327749 21 22 23 24 25 21 H 0.000000 22 O 2.542114 0.000000 23 O 3.264196 2.223898 0.000000 24 H 4.987663 2.957663 3.022334 0.000000 25 N 5.128575 3.009230 2.594815 1.016251 0.000000 26 H 4.282229 2.429477 1.502386 1.695273 1.094453 27 C 6.360750 4.428181 3.481121 2.083202 1.474203 28 H 7.194213 5.107874 4.478655 2.451562 2.116384 29 H 6.679288 4.775757 3.545718 2.957793 2.091508 30 H 6.363930 4.776883 3.568929 2.429877 2.103935 26 27 28 29 30 26 H 0.000000 27 C 2.142522 0.000000 28 H 3.046025 1.089058 0.000000 29 H 2.447176 1.088713 1.777895 0.000000 30 H 2.472590 1.088633 1.782532 1.774690 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9531665 0.6074583 0.4764730 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 840.1873620689 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 840.1661892639 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.86D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000876 0.002177 0.000281 Rot= 1.000000 -0.000136 -0.000061 -0.000358 Ang= -0.04 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13267827. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2080. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2081 1192. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2080. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2093 1096. Error on total polarization charges = 0.00570 SCF Done: E(RwB97XD) = -649.917991834 A.U. after 13 cycles NFock= 13 Conv=0.92D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000010734 -0.000005164 0.000004298 2 8 0.000006281 -0.000010989 0.000003240 3 1 -0.000002194 0.000011215 0.000013515 4 1 0.000010868 -0.000005351 0.000005994 5 6 0.000020761 -0.000012709 0.000006049 6 1 0.000021283 -0.000014763 0.000001795 7 1 0.000026431 -0.000011043 -0.000002028 8 1 0.000018588 -0.000025522 0.000003061 9 6 -0.000029870 -0.000008864 -0.000030248 10 7 0.000007187 -0.000000487 0.000004197 11 1 0.000005230 0.000002565 0.000006475 12 6 0.000003139 0.000000713 0.000003342 13 1 -0.000003885 -0.000005332 0.000002836 14 1 0.000014559 -0.000000344 0.000002337 15 1 0.000005315 0.000004361 -0.000010581 16 8 0.000045613 0.000020954 0.000003470 17 1 -0.000013494 -0.000000879 -0.000003654 18 6 -0.000002816 -0.000029937 0.000109342 19 1 -0.000144293 -0.000174019 -0.000024803 20 1 -0.000035080 0.000080585 -0.000166574 21 1 -0.000016192 0.000020638 0.000035838 22 8 0.000077064 0.000068011 0.000092307 23 8 0.000011967 -0.000012588 -0.000022716 24 1 -0.000009168 -0.000004636 0.000019800 25 7 -0.000002283 0.000024079 0.000003535 26 1 -0.000007379 0.000024418 0.000005816 27 6 -0.000010663 0.000010553 -0.000011999 28 1 0.000002876 0.000003794 -0.000013910 29 1 -0.000004333 0.000033597 -0.000021935 30 1 -0.000006245 0.000017143 -0.000018800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174019 RMS 0.000038841 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: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 4.19570 # 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 6 0 -1.371262 -1.215716 -0.306690 2 8 0 -1.649556 -0.000050 -1.082877 3 1 0 -0.350673 1.179933 -1.004041 4 1 0 -1.903941 -0.287636 -1.963530 5 6 0 -2.671877 -1.986822 -0.150398 6 1 0 -3.020628 -2.312079 -1.132431 7 1 0 -2.495875 -2.866067 0.469694 8 1 0 -3.442783 -1.366637 0.307330 9 6 0 2.508823 -0.430083 -0.157594 10 7 0 -0.819979 -0.820643 0.953939 11 1 0 0.133810 -0.488758 0.848642 12 6 0 -1.599975 0.094710 1.771414 13 1 0 -0.979044 0.423073 2.606488 14 1 0 -1.954983 0.983454 1.230278 15 1 0 -2.472789 -0.409889 2.193376 16 8 0 -0.491999 -1.998970 -1.017988 17 1 0 0.369320 -1.534733 -1.101337 18 6 0 3.806303 -1.123010 0.209447 19 1 0 4.504678 -0.415705 0.659053 20 1 0 3.586519 -1.893304 0.954852 21 1 0 4.249588 -1.600570 -0.663690 22 8 0 1.910856 -0.760716 -1.203518 23 8 0 2.081785 0.453206 0.651849 24 1 0 0.932817 1.972363 -1.692684 25 7 0 0.439913 1.827124 -0.815890 26 1 0 1.122678 1.281802 -0.157306 27 6 0 -0.020878 3.093488 -0.218229 28 1 0 -0.715458 3.598753 -0.887792 29 1 0 -0.522118 2.868765 0.721745 30 1 0 0.836728 3.734716 -0.022111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.468931 0.000000 3 H 2.695744 1.756608 0.000000 4 H 1.972359 0.960712 2.342439 0.000000 5 C 1.520076 2.421141 4.018089 2.600847 0.000000 6 H 2.145756 2.688452 4.397647 2.456845 1.091700 7 H 2.142704 3.367608 4.810811 3.594339 1.090212 8 H 2.165871 2.648754 4.214957 2.947725 1.090156 9 C 3.961630 4.281728 3.389003 4.770135 5.409543 10 N 1.431496 2.347379 2.838351 3.157640 2.451339 11 H 2.031872 2.673947 2.540017 3.478676 3.333791 12 C 2.467396 2.856294 3.231349 3.766748 3.029045 13 H 3.365422 3.773597 3.742139 4.716524 4.034067 14 H 2.745788 2.532045 2.757643 3.437831 3.353020 15 H 2.848341 3.402868 4.153840 4.197428 2.831896 16 O 1.375695 2.310807 3.182074 2.411699 2.346216 17 H 1.939810 2.536031 2.810208 2.732461 3.218315 18 C 5.204054 5.718176 4.904747 6.166569 6.545417 19 H 6.008274 6.409500 5.374604 6.925658 7.390979 20 H 5.160447 5.929017 5.365029 6.421860 6.355931 21 H 5.645310 6.126768 5.386041 6.424897 6.951212 22 O 3.432729 3.642760 2.986708 3.918431 4.859407 23 O 3.953181 4.139761 3.030999 4.824424 5.403207 24 H 4.170565 3.306195 1.658168 3.637052 5.572039 25 N 3.577501 2.788499 1.038885 3.359008 4.967122 26 H 3.532655 3.191412 1.702381 3.858238 5.008254 27 C 4.516703 3.601414 2.094745 4.245468 5.730790 28 H 4.893554 3.723168 2.448932 4.204012 5.964057 29 H 4.296709 3.571817 2.420719 4.368410 5.381341 30 H 5.427982 4.610349 2.983459 5.240200 6.712881 6 7 8 9 10 6 H 0.000000 7 H 1.774563 0.000000 8 H 1.773412 1.780811 0.000000 9 C 5.921744 5.601295 6.042757 0.000000 10 N 3.379376 2.688285 2.755960 3.531143 0.000000 11 H 4.147244 3.565171 3.722326 2.580047 1.015357 12 C 4.030287 3.356086 2.770383 4.569322 1.454143 13 H 5.062474 4.205366 3.815652 4.531362 2.074379 14 H 4.192676 3.961043 2.930582 4.883630 2.149270 15 H 3.870330 3.000737 2.326677 5.508533 2.106348 16 O 2.550510 2.642077 3.295974 3.493798 2.320457 17 H 3.478072 3.528446 4.067522 2.586190 2.479620 18 C 7.058436 6.543960 7.253840 1.516021 4.695549 19 H 7.964665 7.419425 8.011874 2.156515 5.348169 20 H 6.941652 6.178767 7.078684 2.130724 4.535177 21 H 7.319974 6.956099 7.756944 2.157877 5.378245 22 O 5.170234 5.162501 5.595646 1.249336 3.480757 23 O 6.071663 5.657360 5.826782 1.271911 3.183424 24 H 5.856625 6.312068 5.856181 3.257613 4.228213 25 N 5.404493 5.683098 5.151413 3.131888 3.424951 26 H 5.570803 5.540024 5.298448 2.202713 3.070677 27 C 6.249354 6.489618 5.646093 4.338042 4.163287 28 H 6.349141 6.841531 5.789794 5.211592 4.788940 29 H 6.043316 6.070217 5.161459 4.565330 3.708688 30 H 7.257806 7.410699 6.666825 4.489968 4.944558 11 12 13 14 15 11 H 0.000000 12 C 2.048891 0.000000 13 H 2.271542 1.091204 0.000000 14 H 2.583817 1.099420 1.777762 0.000000 15 H 2.934091 1.092921 1.759478 1.771182 0.000000 16 O 2.481267 3.659491 4.386380 4.011219 4.094089 17 H 2.225297 3.845245 4.404435 4.144886 4.494218 18 C 3.781276 5.757641 5.570971 6.218657 6.623557 19 H 4.375588 6.226127 5.879392 6.634091 7.144175 20 H 3.728972 5.614152 5.379393 6.249788 6.360006 21 H 4.523594 6.559047 6.490592 6.982907 7.400737 22 O 2.728225 4.680588 4.926359 4.889806 5.556825 23 O 2.172701 3.864881 3.631831 4.112328 4.885221 24 H 3.626825 4.684078 4.953624 4.226231 5.689880 25 N 2.868391 3.722437 3.962002 3.260997 4.748024 26 H 2.263774 3.541467 3.576759 3.389159 4.616807 27 C 3.740939 3.929999 4.003526 3.207986 4.909313 28 H 4.521526 4.486876 4.729102 3.586422 5.352664 29 H 3.423347 3.155782 3.121289 2.422004 4.089057 30 H 4.369215 4.733276 4.601472 4.114799 5.747960 16 17 18 19 20 16 O 0.000000 17 H 0.982005 0.000000 18 C 4.555141 3.701422 0.000000 19 H 5.503270 4.631672 1.090942 0.000000 20 H 4.531840 3.834952 1.094206 1.764600 0.000000 21 H 4.771467 3.905426 1.089465 1.794053 1.773424 22 O 2.709503 1.727968 2.391745 3.211871 2.957899 23 O 3.927581 3.155646 2.377843 2.573998 2.803952 24 H 4.272798 3.600964 4.632101 4.898135 5.384698 25 N 3.943133 3.374691 4.592078 4.871145 5.184423 26 H 3.756517 3.064573 3.622081 3.871162 4.169977 27 C 5.176359 4.727849 5.710435 5.793506 6.265583 28 H 5.603694 5.251192 6.629125 6.764497 7.215610 29 H 5.169374 4.848616 5.910325 6.005027 6.293849 30 H 5.969292 5.399101 5.698201 5.580666 6.339592 21 22 23 24 25 21 H 0.000000 22 O 2.542919 0.000000 23 O 3.263128 2.223782 0.000000 24 H 4.982534 2.943733 3.020728 0.000000 25 N 5.126975 3.001807 2.595698 1.016276 0.000000 26 H 4.282763 2.426450 1.503725 1.694198 1.094201 27 C 6.361563 4.422361 3.485587 2.083380 1.474179 28 H 7.192695 5.099233 4.482134 2.451490 2.116299 29 H 6.683080 4.774843 3.552481 2.958013 2.091612 30 H 6.365887 4.770575 3.573891 2.430213 2.103915 26 27 28 29 30 26 H 0.000000 27 C 2.143277 0.000000 28 H 3.046410 1.089059 0.000000 29 H 2.448783 1.088712 1.777884 0.000000 30 H 2.473224 1.088634 1.782462 1.774727 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9512394 0.6088769 0.4770243 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 840.3230435868 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 840.3018684074 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.86D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000892 0.002089 0.000253 Rot= 1.000000 -0.000117 -0.000042 -0.000340 Ang= -0.04 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13255212. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2102. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2067 2041. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2102. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1569 113. Error on total polarization charges = 0.00570 SCF Done: E(RwB97XD) = -649.918007183 A.U. after 13 cycles NFock= 13 Conv=0.98D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000008444 -0.000003831 0.000003345 2 8 0.000005018 -0.000008063 0.000004227 3 1 -0.000001368 0.000009570 0.000010198 4 1 0.000007345 -0.000004179 0.000003831 5 6 0.000016469 -0.000009881 0.000005365 6 1 0.000016600 -0.000011519 0.000001681 7 1 0.000020903 -0.000007681 -0.000001678 8 1 0.000015170 -0.000019941 0.000002732 9 6 -0.000016513 -0.000006723 -0.000003932 10 7 0.000007336 -0.000000352 0.000003168 11 1 0.000004537 0.000001983 0.000004664 12 6 0.000002710 0.000000346 0.000003878 13 1 -0.000002739 -0.000005464 0.000002441 14 1 0.000011507 -0.000000855 0.000003193 15 1 0.000005235 0.000002757 -0.000007777 16 8 0.000033253 0.000014596 0.000002378 17 1 -0.000008813 0.000000712 -0.000002974 18 6 0.000036145 -0.000043818 0.000142812 19 1 -0.000170058 -0.000200177 -0.000045357 20 1 -0.000012351 0.000124500 -0.000208123 21 1 -0.000015840 0.000038179 0.000069460 22 8 0.000058764 0.000047944 0.000059385 23 8 0.000009850 -0.000003247 -0.000013490 24 1 -0.000007932 -0.000002981 0.000014281 25 7 -0.000002422 0.000019325 0.000000692 26 1 -0.000004842 0.000019300 0.000002984 27 6 -0.000008760 0.000008046 -0.000010762 28 1 0.000001572 0.000002360 -0.000011505 29 1 -0.000003269 0.000026187 -0.000018753 30 1 -0.000005952 0.000012907 -0.000016366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208123 RMS 0.000044385 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: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09963 NET REACTION COORDINATE UP TO THIS POINT = 4.29533 # 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 6 0 -1.367302 -1.216702 -0.305674 2 8 0 -1.647939 -0.001504 -1.081349 3 1 0 -0.351444 1.182286 -1.000987 4 1 0 -1.901235 -0.289210 -1.962273 5 6 0 -2.666060 -1.990997 -0.149715 6 1 0 -3.014282 -2.316267 -1.131931 7 1 0 -2.487715 -2.870339 0.469567 8 1 0 -3.438345 -1.373119 0.308780 9 6 0 2.506886 -0.425523 -0.158334 10 7 0 -0.817023 -0.820904 0.955275 11 1 0 0.136326 -0.487745 0.850199 12 6 0 -1.598124 0.094282 1.771910 13 1 0 -0.978873 0.421150 2.608809 14 1 0 -1.951089 0.983962 1.230970 15 1 0 -2.472357 -0.410022 2.191224 16 8 0 -0.486292 -1.998025 -1.017090 17 1 0 0.372982 -1.530609 -1.103020 18 6 0 3.797690 -1.129625 0.210696 19 1 0 4.495170 -0.433040 0.678100 20 1 0 3.566517 -1.910848 0.941343 21 1 0 4.246900 -1.596128 -0.665499 22 8 0 1.910346 -0.748346 -1.207703 23 8 0 2.082422 0.457094 0.652970 24 1 0 0.931889 1.972225 -1.691699 25 7 0 0.438618 1.830545 -0.814503 26 1 0 1.121624 1.287320 -0.154825 27 6 0 -0.022667 3.099106 -0.221964 28 1 0 -0.716654 3.601814 -0.894061 29 1 0 -0.524731 2.878043 0.718437 30 1 0 0.834760 3.741127 -0.027653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.468719 0.000000 3 H 2.696399 1.757474 0.000000 4 H 1.972219 0.960709 2.343336 0.000000 5 C 1.520075 2.421279 4.018934 2.601231 0.000000 6 H 2.145760 2.688416 4.398604 2.457092 1.091699 7 H 2.142624 3.367607 4.811439 3.594445 1.090211 8 H 2.165927 2.649403 4.215986 2.948770 1.090145 9 C 3.956893 4.277186 3.386025 4.764904 5.404642 10 N 1.431591 2.347270 2.838396 3.157578 2.451338 11 H 2.031826 2.674118 2.540435 3.478659 3.333611 12 C 2.467451 2.855301 3.229074 3.766041 3.030103 13 H 3.365656 3.774062 3.742141 4.717006 4.034167 14 H 2.746817 2.531770 2.753148 3.438059 3.356762 15 H 2.847170 3.399454 4.150172 4.194320 2.831431 16 O 1.375775 2.310769 3.183209 2.411531 2.346013 17 H 1.939816 2.534316 2.809805 2.729734 3.218155 18 C 5.191470 5.709371 4.901879 6.156772 6.530844 19 H 5.995875 6.404660 5.377572 6.921434 7.375345 20 H 5.136093 5.909943 5.356355 6.399766 6.327862 21 H 5.638502 6.120857 5.383021 6.417883 6.943412 22 O 3.431615 3.638012 2.980900 3.912586 4.858704 23 O 3.952364 4.139296 3.030706 4.823483 5.402363 24 H 4.168525 3.305094 1.657719 3.635092 5.570465 25 N 3.578543 2.789503 1.038852 3.359412 4.968415 26 H 3.533785 3.192177 1.702044 3.858755 5.009385 27 C 4.521200 3.604696 2.095035 4.247161 5.736017 28 H 4.897717 3.726428 2.449270 4.205279 5.969402 29 H 4.304146 3.576677 2.421165 4.371780 5.389483 30 H 5.431983 4.613172 2.983643 5.241377 6.717729 6 7 8 9 10 6 H 0.000000 7 H 1.774560 0.000000 8 H 1.773416 1.780792 0.000000 9 C 5.916595 5.596197 6.038370 0.000000 10 N 3.379420 2.688365 2.755762 3.527723 0.000000 11 H 4.147127 3.564720 3.722270 2.576929 1.015338 12 C 4.030948 3.358042 2.771359 4.565868 1.454158 13 H 5.062556 4.205574 3.815565 4.530392 2.074383 14 H 4.195853 3.965266 2.935676 4.877536 2.149338 15 H 3.869213 3.002915 2.324712 5.505772 2.106306 16 O 2.550529 2.641359 3.295915 3.488458 2.320608 17 H 3.477305 3.528668 4.067456 2.582091 2.481204 18 C 7.043701 6.527129 7.240795 1.515954 4.684580 19 H 7.950762 7.398959 7.997550 2.157070 5.333541 20 H 6.911566 6.147920 7.053891 2.130328 4.517034 21 H 7.311698 6.947448 7.749964 2.157587 5.373193 22 O 5.168759 5.163238 5.594511 1.249500 3.481706 23 O 6.070732 5.656111 5.826406 1.271770 3.182994 24 H 5.854636 6.309928 5.855953 3.252848 4.226906 25 N 5.405490 5.684239 5.153258 3.130197 3.426212 26 H 5.571920 5.541058 5.299640 2.202906 3.071691 27 C 6.253324 6.495302 5.652375 4.338859 4.169337 28 H 6.352901 6.847255 5.796928 5.210753 4.794846 29 H 6.050007 6.079403 5.170043 4.568696 3.718029 30 H 7.261306 7.416033 6.672939 4.491554 4.950420 11 12 13 14 15 11 H 0.000000 12 C 2.048566 0.000000 13 H 2.272107 1.091198 0.000000 14 H 2.582288 1.099423 1.777752 0.000000 15 H 2.934215 1.092900 1.759465 1.771158 0.000000 16 O 2.481001 3.659568 4.386591 4.011440 4.093835 17 H 2.226799 3.845875 4.406194 4.143897 4.494854 18 C 3.771811 5.748925 5.565196 6.209402 6.614666 19 H 4.362583 6.213108 5.867063 6.623279 7.129972 20 H 3.714800 5.602134 5.373940 6.237611 6.346864 21 H 4.519145 6.554598 6.488390 6.976284 7.397035 22 O 2.729472 4.679473 4.927582 4.884536 5.556550 23 O 2.172305 3.863945 3.632922 4.108635 4.885092 24 H 3.625688 4.682331 4.954918 4.222585 5.686922 25 N 2.870031 3.721889 3.964182 3.257509 4.746400 26 H 2.265334 3.540152 3.577710 3.384379 4.615368 27 C 3.747040 3.935297 4.012362 3.209932 4.913088 28 H 4.527086 4.493013 4.738721 3.590645 5.356893 29 H 3.432621 3.164064 3.133062 2.425847 4.095574 30 H 4.375133 4.738863 4.611122 4.116679 5.752606 16 17 18 19 20 16 O 0.000000 17 H 0.981944 0.000000 18 C 4.540273 3.689887 0.000000 19 H 5.489791 4.622714 1.090952 0.000000 20 H 4.502035 3.810862 1.094347 1.765109 0.000000 21 H 4.763218 3.899097 1.089556 1.794344 1.773107 22 O 2.709594 1.728114 2.391505 3.215119 2.951730 23 O 3.926194 3.155416 2.378114 2.571833 2.809421 24 H 4.269569 3.595659 4.631781 4.908993 5.380746 25 N 3.943912 3.374152 4.593148 4.879272 5.183123 26 H 3.757976 3.065985 3.624439 3.877397 4.172213 27 C 5.179567 4.729383 5.715286 5.804914 6.271775 28 H 5.605925 5.250974 6.632217 6.776049 7.218289 29 H 5.175865 4.853845 5.916294 6.013677 6.302498 30 H 5.971769 5.400079 5.706136 5.596459 6.351871 21 22 23 24 25 21 H 0.000000 22 O 2.544053 0.000000 23 O 3.261756 2.223691 0.000000 24 H 4.977502 2.931405 3.019407 0.000000 25 N 5.125164 2.995208 2.596524 1.016298 0.000000 26 H 4.282804 2.423751 1.504972 1.693244 1.093968 27 C 6.361695 4.417138 3.489576 2.083545 1.474156 28 H 7.190808 5.091502 4.485242 2.451424 2.116217 29 H 6.685952 4.773920 3.558445 2.958210 2.091698 30 H 6.366777 4.764953 3.578377 2.430534 2.103898 26 27 28 29 30 26 H 0.000000 27 C 2.143941 0.000000 28 H 3.046739 1.089058 0.000000 29 H 2.450199 1.088710 1.777872 0.000000 30 H 2.473789 1.088636 1.782401 1.774762 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9494044 0.6102100 0.4775500 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 840.4462117764 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 840.4250348669 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.86D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000898 0.002036 0.000205 Rot= 1.000000 -0.000099 -0.000021 -0.000322 Ang= -0.04 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13230000. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 2082. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 871 835. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 2082. Iteration 1 A^-1*A deviation from orthogonality is 1.32D-15 for 743 583. Error on total polarization charges = 0.00569 SCF Done: E(RwB97XD) = -649.918020613 A.U. after 13 cycles NFock= 13 Conv=0.97D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000006435 -0.000002553 0.000002544 2 8 0.000004030 -0.000005286 0.000005433 3 1 -0.000000306 0.000008155 0.000007066 4 1 0.000004267 -0.000003576 0.000001457 5 6 0.000012784 -0.000007587 0.000004463 6 1 0.000012635 -0.000008848 0.000001517 7 1 0.000016154 -0.000005195 -0.000001132 8 1 0.000011722 -0.000014638 0.000002692 9 6 -0.000009175 -0.000003220 0.000014093 10 7 0.000007288 0.000000096 0.000002367 11 1 0.000004286 0.000001178 0.000003180 12 6 0.000002695 0.000000071 0.000003261 13 1 -0.000000869 -0.000004514 0.000002733 14 1 0.000008160 -0.000000607 0.000002923 15 1 0.000003858 0.000000998 -0.000004657 16 8 0.000024671 0.000010528 0.000000965 17 1 -0.000005315 0.000000755 -0.000002119 18 6 0.000076661 -0.000062615 0.000177415 19 1 -0.000201557 -0.000231266 -0.000072627 20 1 0.000013394 0.000174001 -0.000252579 21 1 -0.000020294 0.000056298 0.000108539 22 8 0.000046357 0.000031893 0.000040502 23 8 0.000008044 0.000002040 -0.000009265 24 1 -0.000005852 -0.000002198 0.000009598 25 7 -0.000002192 0.000014298 -0.000000966 26 1 -0.000002880 0.000015054 0.000000728 27 6 -0.000006414 0.000006325 -0.000009533 28 1 0.000000008 0.000001658 -0.000009723 29 1 -0.000002722 0.000019524 -0.000014724 30 1 -0.000005874 0.000009233 -0.000014152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252579 RMS 0.000053718 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: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09948 NET REACTION COORDINATE UP TO THIS POINT = 4.39481 # 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 6 0 -1.363503 -1.217521 -0.304806 2 8 0 -1.646404 -0.002672 -1.079850 3 1 0 -0.352030 1.184524 -0.998411 4 1 0 -1.898909 -0.290398 -1.960992 5 6 0 -2.660518 -1.994783 -0.149118 6 1 0 -3.008296 -2.320019 -1.131501 7 1 0 -2.479960 -2.874241 0.469357 8 1 0 -3.434059 -1.379077 0.310158 9 6 0 2.505083 -0.421188 -0.158786 10 7 0 -0.814034 -0.821182 0.956424 11 1 0 0.138837 -0.486677 0.851470 12 6 0 -1.596165 0.093614 1.772538 13 1 0 -0.978405 0.419027 2.611096 14 1 0 -1.947419 0.984208 1.231984 15 1 0 -2.471583 -0.410601 2.189430 16 8 0 -0.480950 -1.996971 -1.016506 17 1 0 0.376485 -1.526715 -1.104667 18 6 0 3.789323 -1.135967 0.212365 19 1 0 4.484850 -0.450418 0.698527 20 1 0 3.546817 -1.928683 0.926919 21 1 0 4.245509 -1.590295 -0.666715 22 8 0 1.909979 -0.736952 -1.211304 23 8 0 2.083116 0.461149 0.653910 24 1 0 0.931028 1.972330 -1.691120 25 7 0 0.437472 1.833882 -0.813543 26 1 0 1.120784 1.292728 -0.152839 27 6 0 -0.024473 3.104388 -0.225752 28 1 0 -0.718069 3.604558 -0.900145 29 1 0 -0.527178 2.886633 0.715079 30 1 0 0.832672 3.747318 -0.033204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.468531 0.000000 3 H 2.697032 1.758258 0.000000 4 H 1.972097 0.960707 2.344098 0.000000 5 C 1.520074 2.421404 4.019753 2.601512 0.000000 6 H 2.145757 2.688404 4.399464 2.457265 1.091698 7 H 2.142552 3.367606 4.812069 3.594504 1.090211 8 H 2.165984 2.649967 4.217026 2.949581 1.090135 9 C 3.952395 4.272980 3.383250 4.760274 5.399975 10 N 1.431678 2.347170 2.838606 3.157531 2.451340 11 H 2.031780 2.674199 2.540851 3.478631 3.333459 12 C 2.467502 2.854455 3.227401 3.765418 3.031009 13 H 3.365869 3.774537 3.742576 4.717478 4.034199 14 H 2.747779 2.531624 2.749555 3.438324 3.360110 15 H 2.846081 3.396397 4.147199 4.191468 2.830925 16 O 1.375848 2.310740 3.184157 2.411442 2.345823 17 H 1.939829 2.532864 2.809420 2.727488 3.218004 18 C 5.179356 5.700991 4.899129 6.147719 6.516800 19 H 5.983173 6.399639 5.380339 6.917444 7.359338 20 H 5.112156 5.891195 5.347894 6.378083 6.300257 21 H 5.633023 6.116033 5.380242 6.412391 6.937199 22 O 3.430506 3.633773 2.975581 3.907567 4.857965 23 O 3.951740 4.138884 3.030407 4.822764 5.401715 24 H 4.166759 3.304155 1.657323 3.633361 5.569108 25 N 3.579578 2.790410 1.038824 3.359744 4.969676 26 H 3.534985 3.192920 1.701729 3.859307 5.010588 27 C 4.525279 3.607487 2.095274 4.248429 5.740745 28 H 4.901373 3.729103 2.449532 4.206004 5.974092 29 H 4.310879 3.580854 2.421549 4.374532 5.396869 30 H 5.435676 4.615594 2.983799 5.242238 6.722168 6 7 8 9 10 6 H 0.000000 7 H 1.774556 0.000000 8 H 1.773422 1.780777 0.000000 9 C 5.911775 5.591305 6.034142 0.000000 10 N 3.379457 2.688419 2.755620 3.524234 0.000000 11 H 4.147019 3.564348 3.722229 2.573718 1.015319 12 C 4.031524 3.359694 2.772225 4.562376 1.454175 13 H 5.062594 4.205631 3.815459 4.529117 2.074386 14 H 4.198742 3.968984 2.940235 4.871771 2.149402 15 H 3.868142 3.004704 2.322923 5.502857 2.106264 16 O 2.550502 2.640726 3.295858 3.483557 2.320749 17 H 3.476606 3.528833 4.067404 2.578335 2.482581 18 C 7.029621 6.510880 7.228133 1.515894 4.673714 19 H 7.936728 7.378078 7.982629 2.157619 5.318096 20 H 6.881842 6.117638 7.029587 2.129907 4.499383 21 H 7.305217 6.940541 7.744330 2.157286 5.368899 22 O 5.167388 5.163739 5.593382 1.249660 3.482296 23 O 6.070013 5.655135 5.826132 1.271633 3.182666 24 H 5.852837 6.308071 5.855854 3.248789 4.225924 25 N 5.406413 5.685391 5.155052 3.128748 3.427596 26 H 5.573062 5.542213 5.300896 2.203140 3.072881 27 C 6.256818 6.500508 5.658086 4.339681 4.175050 28 H 6.356043 6.852346 5.803280 5.210082 4.800337 29 H 6.055991 6.087808 5.177856 4.571644 3.726717 30 H 7.264425 7.420994 6.678534 4.493236 4.956026 11 12 13 14 15 11 H 0.000000 12 C 2.048252 0.000000 13 H 2.272623 1.091192 0.000000 14 H 2.580844 1.099425 1.777742 0.000000 15 H 2.934317 1.092881 1.759450 1.771142 0.000000 16 O 2.480818 3.659647 4.386799 4.011691 4.093558 17 H 2.228144 3.846443 4.407781 4.143091 4.495362 18 C 3.762456 5.740165 5.559060 6.200401 6.605595 19 H 4.348855 6.199050 5.853291 6.611869 7.114516 20 H 3.701271 5.590619 5.368969 6.226125 6.334007 21 H 4.515264 6.550623 6.486192 6.970328 7.393819 22 O 2.730314 4.678269 4.928468 4.879710 5.556040 23 O 2.172009 3.863097 3.633904 4.105237 4.884982 24 H 3.624781 4.681154 4.956586 4.219760 5.684609 25 N 2.871662 3.721831 3.966696 3.254817 4.745329 26 H 2.266966 3.539317 3.579006 3.380353 4.614396 27 C 3.752709 3.940576 4.021051 3.212145 4.916970 28 H 4.532179 4.499002 4.748073 3.594928 5.361137 29 H 3.441133 3.172050 3.144449 2.429710 4.101971 30 H 4.380726 4.744418 4.620589 4.118784 5.757299 16 17 18 19 20 16 O 0.000000 17 H 0.981890 0.000000 18 C 4.526222 3.678957 0.000000 19 H 5.476526 4.613956 1.090913 0.000000 20 H 4.472636 3.786810 1.094438 1.765598 0.000000 21 H 4.756800 3.894251 1.089633 1.794572 1.772666 22 O 2.709638 1.728208 2.391229 3.218620 2.944734 23 O 3.925185 3.155437 2.378421 2.569295 2.815716 24 H 4.266630 3.590927 4.631913 4.920343 5.377210 25 N 3.944632 3.373734 4.594278 4.887295 5.182097 26 H 3.759466 3.067444 3.626711 3.883339 4.174806 27 C 5.182425 4.730790 5.719930 5.815921 6.278103 28 H 5.607752 5.250699 6.635272 6.787411 7.221092 29 H 5.181709 4.858572 5.921673 6.021346 6.311068 30 H 5.974055 5.401070 5.713892 5.612024 6.364386 21 22 23 24 25 21 H 0.000000 22 O 2.545480 0.000000 23 O 3.260125 2.223610 0.000000 24 H 4.972674 2.920407 3.018300 0.000000 25 N 5.123250 2.989260 2.597298 1.016320 0.000000 26 H 4.282498 2.421317 1.506137 1.692387 1.093752 27 C 6.361387 4.412405 3.493200 2.083709 1.474137 28 H 7.188747 5.084503 4.488066 2.451393 2.116145 29 H 6.688107 4.772950 3.563754 2.958396 2.091775 30 H 6.367016 4.759957 3.582546 2.430831 2.103890 26 27 28 29 30 26 H 0.000000 27 C 2.144538 0.000000 28 H 3.047032 1.089059 0.000000 29 H 2.451448 1.088712 1.777865 0.000000 30 H 2.474335 1.088638 1.782348 1.774796 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9476407 0.6114850 0.4780595 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 840.5620599974 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 840.5408819268 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.86D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000894 0.001988 0.000174 Rot= 1.000000 -0.000086 0.000003 -0.000301 Ang= -0.04 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13280448. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 504. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2101 1520. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 504. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2099 1979. Error on total polarization charges = 0.00569 SCF Done: E(RwB97XD) = -649.918032561 A.U. after 13 cycles NFock= 13 Conv=0.99D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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= 2.2705, EpsInf= 2.2374) 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845792822. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 1.23D-01 6.48D-02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 1.53D-02 4.24D-02. 87 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 3.49D-04 3.15D-03. 87 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 3.26D-06 2.07D-04. 87 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 2.35D-08 2.27D-05. 87 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.40D-10 1.20D-06. 80 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 6.28D-13 7.70D-08. 14 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 2.97D-15 7.85D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 616 with 93 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. D2PCM: C-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 6 0.000004404 -0.000001490 0.000001896 2 8 0.000003040 -0.000003371 0.000005862 3 1 0.000000677 0.000006943 0.000004486 4 1 0.000001938 -0.000003037 -0.000000138 5 6 0.000009310 -0.000005624 0.000004005 6 1 0.000008849 -0.000006505 0.000001434 7 1 0.000011562 -0.000002705 -0.000000737 8 1 0.000008751 -0.000010029 0.000002543 9 6 -0.000003341 -0.000001032 0.000025785 10 7 0.000006829 0.000000627 0.000001643 11 1 0.000003646 0.000000609 0.000002003 12 6 0.000002720 -0.000000093 0.000002144 13 1 0.000001060 -0.000003125 0.000003036 14 1 0.000005152 -0.000000212 0.000002135 15 1 0.000002278 -0.000000532 -0.000001773 16 8 0.000017348 0.000006745 0.000000030 17 1 -0.000002797 0.000000281 -0.000001311 18 6 0.000101366 -0.000071012 0.000192102 19 1 -0.000213866 -0.000243775 -0.000088349 20 1 0.000031218 0.000202273 -0.000273306 21 1 -0.000024444 0.000067634 0.000133686 22 8 0.000036617 0.000020351 0.000025834 23 8 0.000008192 0.000003621 -0.000006465 24 1 -0.000004413 -0.000002359 0.000007027 25 7 -0.000001630 0.000010770 -0.000002249 26 1 -0.000001509 0.000011530 -0.000001264 27 6 -0.000004642 0.000004203 -0.000008354 28 1 -0.000000597 0.000000242 -0.000007360 29 1 -0.000001886 0.000013627 -0.000012148 30 1 -0.000005834 0.000005447 -0.000012197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273306 RMS 0.000058721 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: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09928 NET REACTION COORDINATE UP TO THIS POINT = 4.49409 # 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 6 0 -1.360583 -1.217992 -0.304056 2 8 0 -1.645180 -0.003489 -1.078763 3 1 0 -0.352165 1.185933 -0.997177 4 1 0 -1.897453 -0.291329 -1.959938 5 6 0 -2.656377 -1.997290 -0.148350 6 1 0 -3.003892 -2.322688 -1.130773 7 1 0 -2.474295 -2.876705 0.469732 8 1 0 -3.430762 -1.382984 0.311363 9 6 0 2.504093 -0.417526 -0.158721 10 7 0 -0.811575 -0.821111 0.957273 11 1 0 0.140849 -0.485427 0.852240 12 6 0 -1.594539 0.093208 1.773157 13 1 0 -0.977675 0.417969 2.612622 14 1 0 -1.945133 0.984216 1.232856 15 1 0 -2.470435 -0.411252 2.188719 16 8 0 -0.476982 -1.996187 -1.015935 17 1 0 0.379225 -1.524047 -1.105537 18 6 0 3.782966 -1.140710 0.214231 19 1 0 4.473315 -0.466987 0.723171 20 1 0 3.529750 -1.948234 0.907987 21 1 0 4.249310 -1.578133 -0.668123 22 8 0 1.909987 -0.728753 -1.213314 23 8 0 2.084165 0.465213 0.654387 24 1 0 0.930416 1.972614 -1.691421 25 7 0 0.436745 1.836321 -0.813564 26 1 0 1.120480 1.296993 -0.152077 27 6 0 -0.026104 3.108008 -0.229115 28 1 0 -0.719723 3.606083 -0.905024 29 1 0 -0.529040 2.892378 0.712080 30 1 0 0.830611 3.751909 -0.037932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.468395 0.000000 3 H 2.697439 1.758769 0.000000 4 H 1.972024 0.960709 2.344594 0.000000 5 C 1.520076 2.421452 4.020299 2.601561 0.000000 6 H 2.145758 2.688399 4.399991 2.457263 1.091699 7 H 2.142529 3.367586 4.812513 3.594469 1.090206 8 H 2.166011 2.650238 4.217745 2.949840 1.090128 9 C 3.949378 4.270172 3.381168 4.757511 5.396871 10 N 1.431738 2.347093 2.838866 3.157518 2.451345 11 H 2.031741 2.674123 2.541033 3.478605 3.333375 12 C 2.467548 2.854007 3.226807 3.765052 3.031480 13 H 3.366006 3.774852 3.743217 4.717774 4.034165 14 H 2.748366 2.531623 2.747960 3.438491 3.361990 15 H 2.845439 3.394665 4.145841 4.189754 2.830544 16 O 1.375904 2.310732 3.184622 2.411519 2.345734 17 H 1.939839 2.532001 2.809033 2.726326 3.217925 18 C 5.170174 5.694723 4.896946 6.141304 6.506177 19 H 5.971061 6.395137 5.383029 6.914955 7.343969 20 H 5.090939 5.874445 5.340591 6.358054 6.275860 21 H 5.633218 6.114993 5.377909 6.411501 6.937894 22 O 3.429684 3.630884 2.971543 3.904533 4.857470 23 O 3.951972 4.139022 3.030315 4.822896 5.401949 24 H 4.165745 3.303639 1.657063 3.632407 5.568330 25 N 3.580338 2.790994 1.038797 3.359992 4.970563 26 H 3.536089 3.193567 1.701532 3.859928 5.011683 27 C 4.527772 3.608977 2.095377 4.248903 5.743598 28 H 4.903424 3.730371 2.449637 4.205913 5.976703 29 H 4.314990 3.583145 2.421734 4.375868 5.401366 30 H 5.438021 4.616913 2.983847 5.242538 6.724922 6 7 8 9 10 6 H 0.000000 7 H 1.774549 0.000000 8 H 1.773420 1.780761 0.000000 9 C 5.908673 5.588100 6.031218 0.000000 10 N 3.379486 2.688457 2.755547 3.521644 0.000000 11 H 4.146959 3.564198 3.722172 2.571298 1.015297 12 C 4.031829 3.360547 2.772670 4.559801 1.454193 13 H 5.062585 4.205559 3.815345 4.527814 2.074388 14 H 4.200397 3.971031 2.942768 4.867954 2.149443 15 H 3.867453 3.005560 2.321843 5.500585 2.106242 16 O 2.550503 2.640412 3.295839 3.480487 2.320842 17 H 3.476196 3.528984 4.067370 2.576027 2.483407 18 C 7.019085 6.498636 7.218449 1.515785 4.665197 19 H 7.923973 7.358006 7.967626 2.158244 5.301912 20 H 6.854577 6.091197 7.008865 2.129062 4.485526 21 H 7.305980 6.941748 7.744739 2.156915 5.369130 22 O 5.166589 5.164133 5.592518 1.249796 3.482367 23 O 6.070215 5.655270 5.826484 1.271500 3.183030 24 H 5.851729 6.307023 5.855857 3.246290 4.225520 25 N 5.407029 5.686266 5.156259 3.127711 3.428719 26 H 5.574081 5.543357 5.301967 2.203181 3.074063 27 C 6.258807 6.503753 5.661521 4.340074 4.178810 28 H 6.357572 6.855291 5.806903 5.209548 4.803815 29 H 6.059531 6.093034 5.182595 4.573145 3.732284 30 H 7.266254 7.424194 6.681949 4.494366 4.959811 11 12 13 14 15 11 H 0.000000 12 C 2.048042 0.000000 13 H 2.272919 1.091189 0.000000 14 H 2.579930 1.099425 1.777741 0.000000 15 H 2.934362 1.092871 1.759441 1.771143 0.000000 16 O 2.480764 3.659718 4.386942 4.011899 4.093370 17 H 2.229001 3.846834 4.408776 4.142717 4.495663 18 C 3.755192 5.733268 5.553869 6.193869 6.598161 19 H 4.334427 6.183457 5.836648 6.600169 7.096942 20 H 3.691553 5.583399 5.368573 6.219256 6.324935 21 H 4.514971 6.550099 6.486068 6.967817 7.394465 22 O 2.730489 4.677214 4.928625 4.876470 5.555423 23 O 2.172404 3.863016 3.634801 4.103563 4.885360 24 H 3.624306 4.680904 4.958076 4.218662 5.683669 25 N 2.872799 3.722322 3.968760 3.253807 4.745207 26 H 2.268336 3.539343 3.580293 3.378439 4.614336 27 C 3.756324 3.944375 4.027066 3.214112 4.919945 28 H 4.535308 4.503137 4.754413 3.598104 5.364254 29 H 3.446442 3.177502 3.152147 2.432613 4.106513 30 H 4.384426 4.748419 4.627147 4.120653 5.760798 16 17 18 19 20 16 O 0.000000 17 H 0.981852 0.000000 18 C 4.515784 3.670721 0.000000 19 H 5.465197 4.606856 1.090644 0.000000 20 H 4.444960 3.762980 1.094309 1.765946 0.000000 21 H 4.757476 3.895102 1.089663 1.794582 1.771683 22 O 2.709791 1.728393 2.390742 3.223220 2.934397 23 O 3.925295 3.156155 2.378791 2.565495 2.824669 24 H 4.264790 3.587996 4.632638 4.932954 5.374617 25 N 3.945120 3.373520 4.595244 4.894964 5.182015 26 H 3.760741 3.068683 3.628417 3.888340 4.178495 27 C 5.184128 4.731632 5.723388 5.825136 6.285116 28 H 5.608624 5.250346 6.637694 6.797688 7.224644 29 H 5.185250 4.861429 5.925120 6.025696 6.320101 30 H 5.975525 5.401782 5.719939 5.625625 6.377441 21 22 23 24 25 21 H 0.000000 22 O 2.547766 0.000000 23 O 3.257629 2.223556 0.000000 24 H 4.966890 2.912993 3.017650 0.000000 25 N 5.120088 2.984937 2.597847 1.016326 0.000000 26 H 4.280448 2.419338 1.506962 1.691794 1.093587 27 C 6.358601 4.408836 3.495451 2.083840 1.474109 28 H 7.184951 5.079491 4.489835 2.451449 2.116091 29 H 6.687530 4.771644 3.566973 2.958512 2.091790 30 H 6.363489 4.756355 3.585119 2.431024 2.103856 26 27 28 29 30 26 H 0.000000 27 C 2.144845 0.000000 28 H 3.047158 1.089055 0.000000 29 H 2.452128 1.088709 1.777853 0.000000 30 H 2.474604 1.088633 1.782316 1.774813 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9463735 0.6124112 0.4784405 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 840.6476899189 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 840.6265110633 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.86D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000825 0.001695 0.000166 Rot= 1.000000 -0.000008 0.000032 -0.000233 Ang= -0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13305708. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 2082. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2102 1476. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 2082. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2106 1581. Error on total polarization charges = 0.00569 SCF Done: E(RwB97XD) = -649.918044075 A.U. after 13 cycles NFock= 13 Conv=0.82D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000005196 -0.000001088 0.000001881 2 8 0.000002426 -0.000002139 0.000002199 3 1 0.000000310 0.000003574 0.000002267 4 1 0.000002816 -0.000001656 0.000002012 5 6 0.000008033 -0.000004198 0.000002375 6 1 0.000008151 -0.000005048 0.000001766 7 1 0.000010498 -0.000003590 0.000000932 8 1 0.000007094 -0.000007326 0.000002498 9 6 -0.000006951 0.000004377 0.000014629 10 7 0.000005113 0.000000601 0.000001404 11 1 0.000003613 0.000002019 0.000001404 12 6 0.000003055 -0.000000474 0.000001552 13 1 0.000001312 -0.000001770 0.000002310 14 1 0.000004171 -0.000000075 0.000001772 15 1 0.000002994 -0.000000903 -0.000001223 16 8 0.000010368 0.000003707 0.000001180 17 1 0.000002397 0.000002829 -0.000001337 18 6 0.000074737 -0.000076994 0.000117678 19 1 -0.000148649 -0.000167090 -0.000044259 20 1 0.000026165 0.000122567 -0.000189732 21 1 -0.000023484 0.000067519 0.000107333 22 8 0.000014852 0.000016790 0.000007903 23 8 0.000003545 0.000006763 -0.000003992 24 1 -0.000001542 0.000000021 0.000000876 25 7 -0.000001886 0.000006251 -0.000000954 26 1 -0.000000597 0.000009325 0.000000263 27 6 -0.000003887 0.000005781 -0.000007318 28 1 -0.000002264 0.000001587 -0.000008264 29 1 -0.000003057 0.000010800 -0.000007532 30 1 -0.000004530 0.000007841 -0.000009623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189732 RMS 0.000040552 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: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09917 NET REACTION COORDINATE UP TO THIS POINT = 4.59326 # 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 6 0 -1.357812 -1.218342 -0.303362 2 8 0 -1.643901 -0.004165 -1.077830 3 1 0 -0.352105 1.187215 -0.996288 4 1 0 -1.895954 -0.292147 -1.959022 5 6 0 -2.652528 -1.999422 -0.147599 6 1 0 -2.999796 -2.325025 -1.130041 7 1 0 -2.469095 -2.878760 0.470193 8 1 0 -3.427661 -1.386325 0.312458 9 6 0 2.503074 -0.414312 -0.158488 10 7 0 -0.809209 -0.820936 0.958031 11 1 0 0.142780 -0.484100 0.852906 12 6 0 -1.592970 0.092871 1.773749 13 1 0 -0.976852 0.417214 2.613920 14 1 0 -1.943194 0.984155 1.233663 15 1 0 -2.469147 -0.411934 2.188275 16 8 0 -0.473307 -1.995463 -1.015382 17 1 0 0.381818 -1.521658 -1.106295 18 6 0 3.776989 -1.145301 0.216146 19 1 0 4.461357 -0.483300 0.748512 20 1 0 3.513741 -1.968359 0.888243 21 1 0 4.254123 -1.564610 -0.669597 22 8 0 1.909971 -0.721363 -1.215049 23 8 0 2.084999 0.468861 0.654907 24 1 0 0.930030 1.973089 -1.691775 25 7 0 0.436171 1.838644 -0.813722 26 1 0 1.120225 1.301017 -0.151471 27 6 0 -0.027768 3.111316 -0.232312 28 1 0 -0.721456 3.607366 -0.909645 29 1 0 -0.530943 2.897503 0.709174 30 1 0 0.828418 3.756270 -0.042299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.468289 0.000000 3 H 2.697832 1.759196 0.000000 4 H 1.971964 0.960709 2.344960 0.000000 5 C 1.520078 2.421509 4.020805 2.601623 0.000000 6 H 2.145753 2.688414 4.400453 2.457289 1.091698 7 H 2.142505 3.367583 4.812937 3.594460 1.090207 8 H 2.166039 2.650484 4.218408 2.950079 1.090124 9 C 3.946377 4.267413 3.379178 4.754818 5.393786 10 N 1.431786 2.347032 2.839186 3.157504 2.451341 11 H 2.031709 2.674006 2.541206 3.478537 3.333310 12 C 2.467584 2.853684 3.226521 3.764786 3.031820 13 H 3.366111 3.775120 3.743903 4.718022 4.034105 14 H 2.748838 2.531670 2.746904 3.438664 3.363446 15 H 2.844927 3.393339 4.144947 4.188432 2.830203 16 O 1.375951 2.310727 3.185042 2.411570 2.345649 17 H 1.939849 2.531232 2.808690 2.725269 3.217858 18 C 5.161532 5.688815 4.894900 6.135268 6.496193 19 H 5.958981 6.390561 5.385570 6.912502 7.328642 20 H 5.070945 5.858735 5.334217 6.338881 6.252744 21 H 5.634523 6.114600 5.375557 6.411336 6.939983 22 O 3.428785 3.628113 2.967746 3.901639 4.856879 23 O 3.951946 4.138940 3.030174 4.822835 5.401907 24 H 4.164990 3.303268 1.656855 3.631652 5.567768 25 N 3.581063 2.791487 1.038783 3.360177 4.971371 26 H 3.537076 3.194063 1.701301 3.860408 5.012642 27 C 4.529901 3.610126 2.095476 4.249142 5.745971 28 H 4.905097 3.731266 2.449705 4.205572 5.978780 29 H 4.318463 3.584932 2.421914 4.376801 5.405095 30 H 5.440084 4.617960 2.983919 5.242681 6.727262 6 7 8 9 10 6 H 0.000000 7 H 1.774546 0.000000 8 H 1.773423 1.780755 0.000000 9 C 5.905618 5.584910 6.028284 0.000000 10 N 3.379498 2.688467 2.755489 3.518974 0.000000 11 H 4.146910 3.564093 3.722115 2.568809 1.015279 12 C 4.032044 3.361168 2.772991 4.557231 1.454208 13 H 5.062551 4.205449 3.815225 4.526319 2.074388 14 H 4.201687 3.972602 2.944730 4.864473 2.149476 15 H 3.866875 3.006166 2.320964 5.498207 2.106223 16 O 2.550472 2.640136 3.295818 3.477521 2.320928 17 H 3.475813 3.529128 4.067346 2.573767 2.484150 18 C 7.009193 6.487141 7.209324 1.515769 4.657126 19 H 7.911366 7.338042 7.952496 2.159232 5.285524 20 H 6.828386 6.066130 6.989517 2.128886 4.473181 21 H 7.308186 6.944622 7.746355 2.156523 5.370247 22 O 5.165730 5.164360 5.591579 1.249949 3.482259 23 O 6.070171 5.655127 5.826526 1.271374 3.183064 24 H 5.850885 6.306235 5.855944 3.244244 4.225281 25 N 5.407594 5.687083 5.157316 3.126856 3.429788 26 H 5.574976 5.544387 5.302858 2.203332 3.075125 27 C 6.260406 6.506505 5.664347 4.340583 4.182125 28 H 6.358669 6.857698 5.809822 5.209195 4.806846 29 H 6.062404 6.097439 5.186477 4.574518 3.737131 30 H 7.267775 7.426969 6.684784 4.495745 4.963194 11 12 13 14 15 11 H 0.000000 12 C 2.047847 0.000000 13 H 2.273128 1.091186 0.000000 14 H 2.579154 1.099425 1.777737 0.000000 15 H 2.934379 1.092861 1.759433 1.771150 0.000000 16 O 2.480782 3.659787 4.387072 4.012094 4.093209 17 H 2.229828 3.847226 4.409672 4.142485 4.495962 18 C 3.748350 5.726750 5.548854 6.187926 6.591004 19 H 4.319839 6.167493 5.819346 6.588405 7.078835 20 H 3.683430 5.577750 5.369762 6.214081 6.317238 21 H 4.515381 6.550243 6.486309 6.966014 7.395840 22 O 2.730512 4.676161 4.928600 4.873588 5.554730 23 O 2.172454 3.862724 3.635290 4.102052 4.885414 24 H 3.623940 4.680876 4.959431 4.218008 5.683091 25 N 2.873825 3.722922 3.970621 3.253202 4.745310 26 H 2.269541 3.539423 3.581372 3.376912 4.614348 27 C 3.759495 3.947803 4.032367 3.216016 4.922689 28 H 4.538015 4.506863 4.760021 3.601062 5.367150 29 H 3.451058 3.182323 3.158912 2.435251 4.110566 30 H 4.387736 4.752014 4.632903 4.122443 5.763967 16 17 18 19 20 16 O 0.000000 17 H 0.981833 0.000000 18 C 4.506046 3.663015 0.000000 19 H 5.454252 4.600123 1.090879 0.000000 20 H 4.418266 3.739875 1.094732 1.767173 0.000000 21 H 4.759600 3.897088 1.089962 1.795330 1.771452 22 O 2.709835 1.728453 2.390356 3.228284 2.924195 23 O 3.925263 3.156711 2.379256 2.561728 2.834747 24 H 4.263363 3.585607 4.633540 4.945616 5.372808 25 N 3.945656 3.373453 4.596262 4.902461 5.182798 26 H 3.761977 3.069923 3.630152 3.893189 4.183150 27 C 5.185644 4.732447 5.726786 5.833997 6.292935 28 H 5.609318 5.250026 6.640124 6.807685 7.228969 29 H 5.188307 4.863954 5.928374 6.029464 6.329940 30 H 5.976940 5.402598 5.725929 5.638935 6.391263 21 22 23 24 25 21 H 0.000000 22 O 2.550222 0.000000 23 O 3.254906 2.223511 0.000000 24 H 4.960822 2.906480 3.017212 0.000000 25 N 5.116607 2.981071 2.598424 1.016340 0.000000 26 H 4.278036 2.417627 1.507818 1.691269 1.093412 27 C 6.355320 4.405682 3.497643 2.083979 1.474100 28 H 7.180762 5.074995 4.491572 2.451529 2.116052 29 H 6.686428 4.770418 3.569930 2.958638 2.091818 30 H 6.359303 4.753346 3.587777 2.431221 2.103863 26 27 28 29 30 26 H 0.000000 27 C 2.145136 0.000000 28 H 3.047271 1.089058 0.000000 29 H 2.452720 1.088714 1.777856 0.000000 30 H 2.474942 1.088634 1.782293 1.774838 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9451657 0.6133052 0.4788123 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 840.7258048230 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 840.7046244316 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.86D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000766 0.001556 0.000175 Rot= 1.000000 -0.000004 0.000046 -0.000204 Ang= -0.02 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13217403. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2097. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2097 987. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2097. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2094 1165. Error on total polarization charges = 0.00569 SCF Done: E(RwB97XD) = -649.918054269 A.U. after 13 cycles NFock= 13 Conv=0.70D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000003642 -0.000000549 0.000001787 2 8 0.000002469 -0.000002392 0.000001970 3 1 0.000001098 0.000004058 0.000001883 4 1 0.000002408 -0.000001417 0.000001594 5 6 0.000006952 -0.000003101 0.000002562 6 1 0.000006811 -0.000004055 0.000001668 7 1 0.000008462 -0.000002064 0.000000852 8 1 0.000006269 -0.000005775 0.000002084 9 6 -0.000014149 -0.000000402 0.000031355 10 7 0.000004654 0.000001144 0.000001135 11 1 0.000002697 0.000001216 0.000001180 12 6 0.000002623 -0.000000272 0.000001200 13 1 0.000001435 -0.000000796 0.000001771 14 1 0.000003042 0.000000023 0.000001219 15 1 0.000002751 -0.000000756 -0.000000596 16 8 0.000011461 0.000004558 0.000000844 17 1 -0.000000152 0.000000369 -0.000000687 18 6 0.000176690 -0.000168116 0.000228520 19 1 -0.000278631 -0.000306528 -0.000165488 20 1 0.000100719 0.000311713 -0.000341954 21 1 -0.000067669 0.000118260 0.000248932 22 8 0.000026519 0.000015602 0.000015597 23 8 0.000005523 0.000006644 -0.000008214 24 1 -0.000001535 -0.000000463 0.000002059 25 7 -0.000001919 0.000006337 -0.000001057 26 1 -0.000000086 0.000008851 -0.000000693 27 6 -0.000003805 0.000003929 -0.000007124 28 1 -0.000000938 -0.000000205 -0.000005936 29 1 -0.000002460 0.000008669 -0.000007731 30 1 -0.000004881 0.000005518 -0.000008731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341954 RMS 0.000082937 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: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09953 NET REACTION COORDINATE UP TO THIS POINT = 4.69279 # 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 6 0 -1.354708 -1.218675 -0.302742 2 8 0 -1.642351 -0.004761 -1.076825 3 1 0 -0.351814 1.188690 -0.995183 4 1 0 -1.894146 -0.292790 -1.958074 5 6 0 -2.648273 -2.001665 -0.147015 6 1 0 -2.995267 -2.327377 -1.129516 7 1 0 -2.463395 -2.880989 0.470368 8 1 0 -3.424202 -1.389913 0.313478 9 6 0 2.501759 -0.410994 -0.158206 10 7 0 -0.806550 -0.820857 0.958771 11 1 0 0.144962 -0.482754 0.853599 12 6 0 -1.591184 0.092287 1.774421 13 1 0 -0.975838 0.416162 2.615335 14 1 0 -1.941096 0.983884 1.234649 15 1 0 -2.467605 -0.412975 2.187849 16 8 0 -0.469251 -1.994593 -1.014996 17 1 0 0.384673 -1.518958 -1.107364 18 6 0 3.770115 -1.150649 0.218197 19 1 0 4.448846 -0.500934 0.772093 20 1 0 3.497039 -1.987196 0.869241 21 1 0 4.257394 -1.553222 -0.669760 22 8 0 1.909835 -0.713031 -1.217068 23 8 0 2.085895 0.472624 0.655633 24 1 0 0.929837 1.973798 -1.691860 25 7 0 0.435692 1.841316 -0.813653 26 1 0 1.120063 1.305548 -0.150553 27 6 0 -0.029662 3.114992 -0.235607 28 1 0 -0.723432 3.608717 -0.914559 29 1 0 -0.533165 2.903094 0.706142 30 1 0 0.825827 3.761223 -0.046797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.468172 0.000000 3 H 2.698273 1.759681 0.000000 4 H 1.971898 0.960709 2.345364 0.000000 5 C 1.520076 2.421580 4.021377 2.601710 0.000000 6 H 2.145741 2.688439 4.400979 2.457341 1.091697 7 H 2.142469 3.367581 4.813408 3.594461 1.090208 8 H 2.166069 2.650770 4.219165 2.950373 1.090119 9 C 3.942788 4.264098 3.376743 4.751576 5.390100 10 N 1.431835 2.346961 2.839542 3.157485 2.451328 11 H 2.031678 2.673855 2.541359 3.478442 3.333238 12 C 2.467620 2.853355 3.226274 3.764517 3.032158 13 H 3.366216 3.775375 3.744602 4.718260 4.034043 14 H 2.749307 2.531714 2.745890 3.438834 3.364906 15 H 2.844422 3.392017 4.144103 4.187121 2.829871 16 O 1.376005 2.310718 3.185510 2.411609 2.345544 17 H 1.939854 2.530326 2.808265 2.724007 3.217769 18 C 5.151681 5.681982 4.892350 6.128289 6.484852 19 H 5.945726 6.384932 5.387432 6.908740 7.312047 20 H 5.050111 5.842136 5.326912 6.318988 6.228791 21 H 5.634032 6.113135 5.372967 6.410140 6.939927 22 O 3.427668 3.624823 2.963246 3.898200 4.856123 23 O 3.951801 4.138735 3.029912 4.822661 5.401731 24 H 4.164215 3.302895 1.656618 3.630864 5.567201 25 N 3.581914 2.792046 1.038768 3.360395 4.972298 26 H 3.538270 3.194655 1.701022 3.860994 5.013783 27 C 4.532210 3.611270 2.095561 4.249255 5.748491 28 H 4.906786 3.732020 2.449721 4.204909 5.980846 29 H 4.322240 3.586765 2.422101 4.377669 5.409086 30 H 5.442392 4.619036 2.983991 5.242733 6.729806 6 7 8 9 10 6 H 0.000000 7 H 1.774543 0.000000 8 H 1.773430 1.780750 0.000000 9 C 5.901970 5.581105 6.024764 0.000000 10 N 3.379501 2.688460 2.755418 3.515755 0.000000 11 H 4.146856 3.563975 3.722042 2.565812 1.015258 12 C 4.032254 3.361796 2.773306 4.554176 1.454224 13 H 5.062510 4.205343 3.815094 4.524422 2.074387 14 H 4.202975 3.974187 2.946705 4.860523 2.149511 15 H 3.866300 3.006801 2.320077 5.495321 2.106206 16 O 2.550415 2.639814 3.295788 3.474014 2.321031 17 H 3.475345 3.529286 4.067305 2.571096 2.485009 18 C 6.997957 6.474126 7.198925 1.515749 4.647910 19 H 7.897266 7.316746 7.936340 2.159790 5.268432 20 H 6.801528 6.040260 6.969161 2.128531 4.459735 21 H 7.308336 6.944916 7.745989 2.156068 5.369543 22 O 5.164669 5.164554 5.590410 1.250115 3.482046 23 O 6.070006 5.654828 5.826430 1.271243 3.182958 24 H 5.850024 6.305412 5.856073 3.241954 4.225043 25 N 5.408258 5.688021 5.158493 3.125882 3.431008 26 H 5.576061 5.545611 5.303883 2.203556 3.076367 27 C 6.262050 6.509473 5.667324 4.341273 4.185810 28 H 6.359612 6.860159 5.812791 5.208839 4.810136 29 H 6.065427 6.102212 5.190587 4.576138 3.742509 30 H 7.269394 7.430035 6.687806 4.497616 4.967019 11 12 13 14 15 11 H 0.000000 12 C 2.047630 0.000000 13 H 2.273314 1.091184 0.000000 14 H 2.578345 1.099426 1.777731 0.000000 15 H 2.934382 1.092852 1.759426 1.771163 0.000000 16 O 2.480839 3.659870 4.387218 4.012301 4.093062 17 H 2.230819 3.847701 4.410688 4.142275 4.496345 18 C 3.740528 5.719287 5.543035 6.181208 6.582768 19 H 4.304694 6.151303 5.802223 6.576473 7.060410 20 H 3.674236 5.570782 5.369507 6.207589 6.308239 21 H 4.514268 6.548861 6.485140 6.963114 7.395383 22 O 2.730470 4.674898 4.928437 4.870329 5.553870 23 O 2.172363 3.862286 3.635633 4.100403 4.885318 24 H 3.623540 4.680891 4.960822 4.217421 5.682556 25 N 2.874988 3.723634 3.972586 3.252668 4.745521 26 H 2.270940 3.539546 3.582449 3.375344 4.614412 27 C 3.763063 3.951621 4.038168 3.218206 4.925774 28 H 4.540994 4.510974 4.766158 3.604379 5.370389 29 H 3.456236 3.187673 3.166355 2.438228 4.115073 30 H 4.391541 4.756035 4.639221 4.124509 5.767518 16 17 18 19 20 16 O 0.000000 17 H 0.981808 0.000000 18 C 4.495023 3.654309 0.000000 19 H 5.441726 4.591974 1.090691 0.000000 20 H 4.391111 3.716589 1.094642 1.767583 0.000000 21 H 4.759744 3.897517 1.089942 1.795245 1.770591 22 O 2.709849 1.728488 2.390007 3.232386 2.914686 23 O 3.925167 3.157327 2.379698 2.558303 2.843883 24 H 4.261892 3.583041 4.634400 4.957699 5.370218 25 N 3.946348 3.373471 4.597275 4.909799 5.182806 26 H 3.763524 3.071501 3.632032 3.898134 4.187142 27 C 5.187345 4.733405 5.730613 5.843578 6.300050 28 H 5.609972 5.249583 6.642790 6.818099 7.232466 29 H 5.191699 4.866803 5.932043 6.034251 6.339092 30 H 5.978633 5.403677 5.732847 5.653567 6.404594 21 22 23 24 25 21 H 0.000000 22 O 2.552744 0.000000 23 O 3.252096 2.223462 0.000000 24 H 4.955522 2.899116 3.016740 0.000000 25 N 5.113609 2.976664 2.599094 1.016356 0.000000 26 H 4.276095 2.415751 1.508817 1.690672 1.093212 27 C 6.352917 4.402121 3.500285 2.084139 1.474090 28 H 7.177337 5.069824 4.493651 2.451623 2.116000 29 H 6.685904 4.768998 3.573403 2.958780 2.091849 30 H 6.356655 4.750111 3.591109 2.431448 2.103881 26 27 28 29 30 26 H 0.000000 27 C 2.145504 0.000000 28 H 3.047420 1.089063 0.000000 29 H 2.453414 1.088718 1.777857 0.000000 30 H 2.475415 1.088634 1.782266 1.774869 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9438161 0.6143376 0.4792479 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 840.8251568593 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 840.8039749451 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.86D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000837 0.001674 0.000190 Rot= 1.000000 -0.000041 0.000053 -0.000210 Ang= -0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13192227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2076. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1924 1590. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2076. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2097 371. Error on total polarization charges = 0.00569 SCF Done: E(RwB97XD) = -649.918064421 A.U. after 13 cycles NFock= 13 Conv=0.88D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000002030 -0.000000544 0.000001588 2 8 0.000001823 -0.000002429 0.000001638 3 1 0.000001690 0.000003950 0.000001554 4 1 0.000001705 -0.000001266 0.000001115 5 6 0.000004977 -0.000001917 0.000002760 6 1 0.000004524 -0.000002967 0.000001633 7 1 0.000005568 -0.000000436 0.000000796 8 1 0.000004971 -0.000004036 0.000001663 9 6 -0.000011373 -0.000002658 0.000024543 10 7 0.000003829 0.000001265 0.000000799 11 1 0.000001564 0.000000175 0.000000892 12 6 0.000001896 0.000000010 0.000000871 13 1 0.000001305 -0.000000052 0.000001042 14 1 0.000001983 0.000000186 0.000000590 15 1 0.000002248 -0.000000268 -0.000000066 16 8 0.000011259 0.000005113 0.000000619 17 1 -0.000003111 -0.000002267 0.000000041 18 6 0.000141144 -0.000121441 0.000197893 19 1 -0.000238797 -0.000258803 -0.000141183 20 1 0.000079549 0.000264232 -0.000292259 21 1 -0.000047863 0.000091137 0.000199421 22 8 0.000033871 0.000012767 0.000029152 23 8 0.000007069 0.000000387 -0.000010159 24 1 -0.000001274 -0.000001577 0.000003006 25 7 -0.000001717 0.000006166 -0.000001042 26 1 -0.000000299 0.000007508 -0.000001903 27 6 -0.000003348 0.000001674 -0.000006752 28 1 0.000000885 -0.000002313 -0.000003144 29 1 -0.000001514 0.000005958 -0.000007541 30 1 -0.000004592 0.000002447 -0.000007565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292259 RMS 0.000069403 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: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09866 NET REACTION COORDINATE UP TO THIS POINT = 4.79145 # 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 6 0 -1.351949 -1.218933 -0.302201 2 8 0 -1.640872 -0.005280 -1.076018 3 1 0 -0.351394 1.189907 -0.994343 4 1 0 -1.892467 -0.293380 -1.957301 5 6 0 -2.644565 -2.003487 -0.146495 6 1 0 -2.991324 -2.329327 -1.129036 7 1 0 -2.458526 -2.882769 0.470596 8 1 0 -3.421149 -1.392813 0.314310 9 6 0 2.500700 -0.407948 -0.157722 10 7 0 -0.804192 -0.820719 0.959410 11 1 0 0.146902 -0.481526 0.854193 12 6 0 -1.589595 0.091865 1.774973 13 1 0 -0.974875 0.415472 2.616444 14 1 0 -1.939357 0.983647 1.235410 15 1 0 -2.466145 -0.413827 2.187576 16 8 0 -0.465670 -1.993875 -1.014588 17 1 0 0.387245 -1.516719 -1.108142 18 6 0 3.763949 -1.155388 0.220187 19 1 0 4.435859 -0.518234 0.796603 20 1 0 3.481462 -2.006220 0.848640 21 1 0 4.262397 -1.539800 -0.669892 22 8 0 1.909806 -0.705776 -1.218499 23 8 0 2.086865 0.476226 0.656342 24 1 0 0.929808 1.974447 -1.691998 25 7 0 0.435372 1.843642 -0.813692 26 1 0 1.120038 1.309598 -0.149804 27 6 0 -0.031366 3.118119 -0.238585 28 1 0 -0.725231 3.609751 -0.918952 29 1 0 -0.535167 2.907808 0.703362 30 1 0 0.823442 3.765539 -0.050779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.468068 0.000000 3 H 2.698644 1.760083 0.000000 4 H 1.971843 0.960709 2.345705 0.000000 5 C 1.520074 2.421620 4.021845 2.601756 0.000000 6 H 2.145735 2.688443 4.401406 2.457354 1.091696 7 H 2.142447 3.367569 4.813807 3.594447 1.090206 8 H 2.166081 2.650972 4.219764 2.950567 1.090113 9 C 3.939730 4.261223 3.374539 4.748844 5.386986 10 N 1.431878 2.346900 2.839858 3.157472 2.451313 11 H 2.031643 2.673698 2.541470 3.478351 3.333172 12 C 2.467655 2.853106 3.226135 3.764308 3.032409 13 H 3.366297 3.775560 3.745165 4.718431 4.033988 14 H 2.749664 2.531752 2.745172 3.438953 3.365999 15 H 2.844050 3.391023 4.143518 4.186123 2.829619 16 O 1.376053 2.310711 3.185897 2.411668 2.345477 17 H 1.939849 2.529573 2.807911 2.722998 3.217698 18 C 5.142893 5.675825 4.889943 6.122055 6.474781 19 H 5.932712 6.379379 5.389158 6.905234 7.295739 20 H 5.030519 5.826351 5.320018 6.299701 6.206328 21 H 5.635516 6.112959 5.370627 6.410408 6.942267 22 O 3.426657 3.621920 2.959203 3.895276 4.855465 23 O 3.951938 4.138713 3.029721 4.822708 5.401848 24 H 4.163608 3.302597 1.656414 3.630243 5.566748 25 N 3.582668 2.792511 1.038752 3.360586 4.973084 26 H 3.539409 3.195215 1.700789 3.861576 5.014856 27 C 4.534094 3.612121 2.095612 4.249236 5.750490 28 H 4.908091 3.732495 2.449711 4.204170 5.982389 29 H 4.325307 3.588154 2.422222 4.378241 5.412267 30 H 5.444310 4.619852 2.984030 5.242691 6.731857 6 7 8 9 10 6 H 0.000000 7 H 1.774541 0.000000 8 H 1.773431 1.780740 0.000000 9 C 5.898938 5.577943 6.021716 0.000000 10 N 3.379504 2.688458 2.755342 3.512929 0.000000 11 H 4.146810 3.563899 3.721950 2.563152 1.015236 12 C 4.032404 3.362274 2.773517 4.551443 1.454239 13 H 5.062470 4.205267 3.814966 4.522570 2.074383 14 H 4.203931 3.975380 2.948168 4.857104 2.149538 15 H 3.865860 3.007283 2.319391 5.492723 2.106192 16 O 2.550402 2.639580 3.295770 3.471128 2.321111 17 H 3.474981 3.529436 4.067258 2.568922 2.485700 18 C 6.988008 6.462643 7.189636 1.515679 4.639652 19 H 7.883602 7.295879 7.920231 2.160495 5.251298 20 H 6.775880 6.016204 6.950382 2.128175 4.447978 21 H 7.310994 6.948028 7.747718 2.155686 5.370477 22 O 5.163816 5.164752 5.589330 1.250242 3.481707 23 O 6.070149 5.654904 5.826535 1.271111 3.183101 24 H 5.849331 6.304774 5.856155 3.239987 4.224888 25 N 5.408822 5.688849 5.159437 3.124986 3.432088 26 H 5.577093 5.546797 5.304791 2.203691 3.077542 27 C 6.263299 6.511889 5.669641 4.341779 4.188902 28 H 6.360186 6.862068 5.815030 5.208456 4.812853 29 H 6.067781 6.106085 5.193804 4.577356 3.746979 30 H 7.270658 7.432574 6.690175 4.499181 4.970256 11 12 13 14 15 11 H 0.000000 12 C 2.047446 0.000000 13 H 2.273437 1.091180 0.000000 14 H 2.577700 1.099426 1.777724 0.000000 15 H 2.934367 1.092843 1.759417 1.771174 0.000000 16 O 2.480885 3.659941 4.387327 4.012466 4.092959 17 H 2.231624 3.848089 4.411493 4.142118 4.496662 18 C 3.733508 5.712568 5.537699 6.175261 6.575303 19 H 4.289500 6.134780 5.784433 6.564417 7.041545 20 H 3.666607 5.565579 5.371095 6.202755 6.300991 21 H 4.514430 6.548703 6.484760 6.961301 7.396365 22 O 2.730232 4.673640 4.928019 4.867430 5.552975 23 O 2.172531 3.862050 3.635924 4.099178 4.885363 24 H 3.623235 4.680962 4.961945 4.217051 5.682205 25 N 2.876015 3.724299 3.974204 3.252345 4.745796 26 H 2.272251 3.539739 3.583330 3.374161 4.614569 27 C 3.766083 3.954833 4.042982 3.220103 4.928392 28 H 4.543480 4.514409 4.771244 3.607188 5.373126 29 H 3.460571 3.192132 3.172533 2.440742 4.118838 30 H 4.394797 4.759412 4.644457 4.126290 5.770504 16 17 18 19 20 16 O 0.000000 17 H 0.981781 0.000000 18 C 4.485244 3.646526 0.000000 19 H 5.429817 4.584353 1.090725 0.000000 20 H 4.364816 3.693613 1.094836 1.768526 0.000000 21 H 4.762312 3.899923 1.090167 1.795632 1.770126 22 O 2.709920 1.728583 2.389523 3.236781 2.904190 23 O 3.925410 3.158155 2.380128 2.554681 2.853842 24 H 4.260731 3.580993 4.635157 4.969807 5.367633 25 N 3.946996 3.373581 4.598099 4.916849 5.182996 26 H 3.765004 3.073022 3.633637 3.902733 4.191403 27 C 5.188765 4.734246 5.733912 5.852416 6.307207 28 H 5.610450 5.249200 6.645068 6.827901 7.236005 29 H 5.194485 4.869171 5.935101 6.038009 6.348392 30 H 5.980100 5.404678 5.738949 5.667303 6.417728 21 22 23 24 25 21 H 0.000000 22 O 2.555631 0.000000 23 O 3.249030 2.223400 0.000000 24 H 4.949827 2.892783 3.016314 0.000000 25 N 5.110233 2.972769 2.599665 1.016366 0.000000 26 H 4.273638 2.414037 1.509681 1.690140 1.093031 27 C 6.349695 4.398926 3.502484 2.084286 1.474070 28 H 7.173308 5.065266 4.495377 2.451729 2.115944 29 H 6.684584 4.767539 3.576290 2.958896 2.091852 30 H 6.352664 4.747253 3.593861 2.431651 2.103883 26 27 28 29 30 26 H 0.000000 27 C 2.145777 0.000000 28 H 3.047509 1.089060 0.000000 29 H 2.453950 1.088719 1.777850 0.000000 30 H 2.475767 1.088632 1.782240 1.774894 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9426557 0.6152500 0.4796331 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 840.9135416136 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 840.8923576939 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.86D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000791 0.001530 0.000219 Rot= 1.000000 -0.000030 0.000072 -0.000181 Ang= -0.02 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13179648. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 2079. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 2092 1473. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 2079. Iteration 1 A^-1*A deviation from orthogonality is 1.26D-15 for 1349 735. Error on total polarization charges = 0.00569 SCF Done: E(RwB97XD) = -649.918073618 A.U. after 13 cycles NFock= 13 Conv=0.75D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000001458 0.000000069 0.000001647 2 8 0.000001772 -0.000001430 0.000001311 3 1 0.000001560 0.000002710 0.000000805 4 1 0.000001451 -0.000001295 0.000000689 5 6 0.000003726 -0.000001763 0.000001987 6 1 0.000003443 -0.000002431 0.000001507 7 1 0.000004073 -0.000000580 0.000001325 8 1 0.000002994 -0.000002004 0.000001923 9 6 -0.000013311 0.000001087 0.000037202 10 7 0.000002502 0.000001205 0.000000411 11 1 0.000001556 0.000000745 0.000000624 12 6 0.000001661 0.000000487 -0.000000098 13 1 0.000001648 0.000001062 0.000001483 14 1 0.000001309 0.000000591 -0.000000227 15 1 0.000000842 -0.000000435 0.000000510 16 8 0.000007911 0.000002095 0.000000487 17 1 -0.000001225 -0.000001260 0.000000133 18 6 0.000204836 -0.000188556 0.000229564 19 1 -0.000282912 -0.000312716 -0.000199319 20 1 0.000126817 0.000352850 -0.000345820 21 1 -0.000087564 0.000121583 0.000287487 22 8 0.000019229 0.000008313 0.000005053 23 8 0.000005248 0.000005177 -0.000007596 24 1 -0.000000797 -0.000000644 0.000001123 25 7 -0.000001403 0.000003283 -0.000001137 26 1 0.000000709 0.000005353 -0.000001176 27 6 -0.000002160 0.000001623 -0.000005140 28 1 -0.000000039 -0.000001458 -0.000003352 29 1 -0.000001523 0.000004471 -0.000005403 30 1 -0.000003811 0.000001869 -0.000006006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352850 RMS 0.000089168 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: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09889 NET REACTION COORDINATE UP TO THIS POINT = 4.89034 # 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 6 0 -1.348585 -1.219205 -0.301713 2 8 0 -1.639009 -0.005751 -1.075034 3 1 0 -0.350732 1.191511 -0.993092 4 1 0 -1.890322 -0.293803 -1.956413 5 6 0 -2.640054 -2.005673 -0.146137 6 1 0 -2.986525 -2.331527 -1.128773 7 1 0 -2.452589 -2.884997 0.470469 8 1 0 -3.417432 -1.396379 0.315150 9 6 0 2.499182 -0.404554 -0.157375 10 7 0 -0.801306 -0.820705 0.960073 11 1 0 0.149286 -0.480172 0.854857 12 6 0 -1.587632 0.091093 1.775661 13 1 0 -0.973665 0.414260 2.617850 14 1 0 -1.937207 0.983176 1.236471 15 1 0 -2.464344 -0.415170 2.187201 16 8 0 -0.461341 -1.992898 -1.014384 17 1 0 0.390294 -1.513818 -1.109497 18 6 0 3.756253 -1.161507 0.222374 19 1 0 4.422639 -0.537482 0.818461 20 1 0 3.464211 -2.023675 0.829998 21 1 0 4.264338 -1.530442 -0.668462 22 8 0 1.909601 -0.696611 -1.220726 23 8 0 2.087974 0.480146 0.657243 24 1 0 0.929904 1.975504 -1.691790 25 7 0 0.435093 1.846615 -0.813389 26 1 0 1.120112 1.314562 -0.148611 27 6 0 -0.033464 3.121991 -0.241781 28 1 0 -0.727463 3.611057 -0.923878 29 1 0 -0.537657 2.913515 0.700372 30 1 0 0.820441 3.770939 -0.055125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.467938 0.000000 3 H 2.699124 1.760628 0.000000 4 H 1.971771 0.960709 2.346163 0.000000 5 C 1.520074 2.421699 4.022476 2.601864 0.000000 6 H 2.145725 2.688479 4.402001 2.457432 1.091694 7 H 2.142417 3.367573 4.814326 3.594466 1.090210 8 H 2.166111 2.651272 4.220583 2.950888 1.090111 9 C 3.935709 4.257437 3.371626 4.745161 5.382885 10 N 1.431929 2.346819 2.840227 3.157448 2.451294 11 H 2.031610 2.673491 2.541547 3.478214 3.333100 12 C 2.467692 2.852802 3.225964 3.764060 3.032709 13 H 3.366395 3.775775 3.745807 4.718633 4.033925 14 H 2.750085 2.531788 2.744314 3.439097 3.367316 15 H 2.843603 3.389834 4.142830 4.184945 2.829318 16 O 1.376119 2.310701 3.186401 2.411707 2.345379 17 H 1.939849 2.528542 2.807396 2.721564 3.217606 18 C 5.131994 5.668147 4.886857 6.114231 6.462287 19 H 5.918324 6.372726 5.390382 6.900201 7.277888 20 H 5.009087 5.808960 5.311767 6.279137 6.181845 21 H 5.633497 6.110605 5.367801 6.408427 6.940410 22 O 3.425415 3.618169 2.953968 3.891388 4.854661 23 O 3.951876 4.138512 3.029345 4.822554 5.401755 24 H 4.162931 3.302283 1.656155 3.629525 5.566274 25 N 3.583653 2.793137 1.038737 3.360869 4.974120 26 H 3.540888 3.195972 1.700492 3.862344 5.016255 27 C 4.536422 3.613150 2.095681 4.249180 5.752947 28 H 4.909615 3.732970 2.449678 4.203130 5.984191 29 H 4.329105 3.589868 2.422408 4.378938 5.416185 30 H 5.446744 4.620876 2.984104 5.242638 6.734430 6 7 8 9 10 6 H 0.000000 7 H 1.774540 0.000000 8 H 1.773442 1.780739 0.000000 9 C 5.894898 5.573762 6.017751 0.000000 10 N 3.379503 2.688447 2.755257 3.509287 0.000000 11 H 4.146759 3.563802 3.721853 2.559755 1.015213 12 C 4.032583 3.362854 2.773775 4.548005 1.454259 13 H 5.062423 4.205182 3.814817 4.520288 2.074384 14 H 4.205080 3.976825 2.949946 4.852850 2.149571 15 H 3.865330 3.007882 2.318560 5.489421 2.106180 16 O 2.550355 2.639260 3.295750 3.467276 2.321227 17 H 3.474467 3.529646 4.067208 2.566011 2.486652 18 C 6.975643 6.448386 7.178128 1.515722 4.629437 19 H 7.868038 7.273285 7.903020 2.160928 5.233533 20 H 6.748596 5.989963 6.929327 2.127848 4.433812 21 H 7.309490 6.946157 7.745648 2.155135 5.368110 22 O 5.162698 5.165062 5.588011 1.250447 3.481422 23 O 6.070082 5.654713 5.826479 1.270980 3.183057 24 H 5.848582 6.304053 5.856341 3.237552 4.224719 25 N 5.409602 5.689916 5.160674 3.123873 3.433430 26 H 5.578454 5.548311 5.305995 2.203922 3.079025 27 C 6.264837 6.514858 5.672485 4.342574 4.192719 28 H 6.360790 6.864327 5.817692 5.208061 4.816144 29 H 6.070682 6.110856 5.197757 4.579050 3.752513 30 H 7.272262 7.435755 6.693119 4.501485 4.974323 11 12 13 14 15 11 H 0.000000 12 C 2.047220 0.000000 13 H 2.273581 1.091180 0.000000 14 H 2.576911 1.099427 1.777719 0.000000 15 H 2.934353 1.092835 1.759413 1.771195 0.000000 16 O 2.480981 3.660041 4.387483 4.012673 4.092846 17 H 2.232755 3.848645 4.412593 4.141956 4.497132 18 C 3.724844 5.704280 5.531136 6.167944 6.566078 19 H 4.273892 6.118390 5.767470 6.552463 7.022744 20 H 3.656739 5.557665 5.369793 6.195295 6.291029 21 H 4.511898 6.545890 6.482159 6.957457 7.394173 22 O 2.730127 4.672200 4.927668 4.863890 5.551987 23 O 2.172504 3.861645 3.636200 4.097636 4.885279 24 H 3.622861 4.681048 4.963270 4.216604 5.681796 25 N 2.877267 3.725111 3.976133 3.251962 4.746150 26 H 2.273879 3.539998 3.584376 3.372754 4.614793 27 C 3.769827 3.958770 4.048861 3.222422 4.931596 28 H 4.546509 4.518579 4.777444 3.610589 5.376437 29 H 3.465958 3.197618 3.180110 2.443839 4.123460 30 H 4.398916 4.763598 4.650903 4.128494 5.774196 16 17 18 19 20 16 O 0.000000 17 H 0.981757 0.000000 18 C 4.473128 3.636988 0.000000 19 H 5.415793 4.574939 1.090320 0.000000 20 H 4.337355 3.670227 1.094454 1.768470 0.000000 21 H 4.760837 3.899104 1.089886 1.794984 1.768860 22 O 2.710037 1.728726 2.389307 3.240211 2.895407 23 O 3.925467 3.159015 2.380607 2.551905 2.862340 24 H 4.259420 3.578492 4.636066 4.981532 5.364286 25 N 3.947892 3.373750 4.599098 4.924163 5.182221 26 H 3.766942 3.075008 3.635627 3.907938 4.194794 27 C 5.190577 4.735317 5.738096 5.862825 6.313503 28 H 5.611001 5.248636 6.647930 6.838836 7.238537 29 H 5.197990 4.872165 5.939018 6.043828 6.356696 30 H 5.982053 5.406050 5.746739 5.683439 6.430436 21 22 23 24 25 21 H 0.000000 22 O 2.558331 0.000000 23 O 3.246001 2.223362 0.000000 24 H 4.945433 2.884771 3.015821 0.000000 25 N 5.107704 2.967843 2.600386 1.016385 0.000000 26 H 4.272055 2.411958 1.510763 1.689504 1.092823 27 C 6.348094 4.394946 3.505437 2.084475 1.474064 28 H 7.170658 5.059469 4.497692 2.451854 2.115893 29 H 6.684431 4.765783 3.580095 2.959060 2.091886 30 H 6.351476 4.743827 3.597697 2.431921 2.103920 26 27 28 29 30 26 H 0.000000 27 C 2.146210 0.000000 28 H 3.047698 1.089071 0.000000 29 H 2.454714 1.088727 1.777859 0.000000 30 H 2.476354 1.088636 1.782218 1.774931 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9412078 0.6163943 0.4801183 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 841.0263558052 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 841.0051698743 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.86D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000931 0.001791 0.000194 Rot= 1.000000 -0.000086 0.000068 -0.000203 Ang= -0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13116843. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2080. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1225 138. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2080. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2091 1578. Error on total polarization charges = 0.00569 SCF Done: E(RwB97XD) = -649.918082509 A.U. after 14 cycles NFock= 14 Conv=0.45D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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= 2.2705, EpsInf= 2.2374) 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845792815. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 1.24D-01 6.42D-02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 1.49D-02 4.08D-02. 87 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 3.45D-04 3.15D-03. 87 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 3.23D-06 2.11D-04. 87 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 2.31D-08 2.18D-05. 87 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.37D-10 1.20D-06. 81 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 6.04D-13 7.54D-08. 14 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 2.83D-15 7.23D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 617 with 93 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. D2PCM: C-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 6 -0.000000649 -0.000000536 0.000001214 2 8 0.000001006 -0.000002643 0.000001160 3 1 0.000002814 0.000004549 0.000001274 4 1 0.000000595 -0.000001020 0.000000228 5 6 0.000002064 0.000000004 0.000003130 6 1 0.000001108 -0.000001302 0.000001393 7 1 0.000000968 0.000002399 0.000000453 8 1 0.000003018 -0.000001421 0.000000756 9 6 -0.000007158 -0.000008798 0.000012985 10 7 0.000002502 0.000001866 0.000000152 11 1 -0.000000818 -0.000001321 0.000000549 12 6 0.000000542 0.000000668 0.000000170 13 1 0.000000737 0.000001295 -0.000000057 14 1 0.000000363 0.000000673 -0.000000571 15 1 0.000001077 0.000000833 0.000000350 16 8 0.000012747 0.000007384 0.000000061 17 1 -0.000009309 -0.000007139 0.000001597 18 6 0.000056412 -0.000035186 0.000148003 19 1 -0.000165550 -0.000164268 -0.000088886 20 1 0.000038979 0.000165863 -0.000197336 21 1 0.000002496 0.000042434 0.000086993 22 8 0.000050241 0.000007110 0.000057302 23 8 0.000011248 -0.000011477 -0.000013801 24 1 -0.000001067 -0.000002889 0.000004529 25 7 -0.000001644 0.000005904 -0.000000574 26 1 -0.000001075 0.000005798 -0.000004561 27 6 -0.000002250 -0.000001730 -0.000006195 28 1 0.000004548 -0.000005629 0.000002314 29 1 0.000000257 0.000001780 -0.000006982 30 1 -0.000004204 -0.000003201 -0.000005649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197336 RMS 0.000043889 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: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09844 NET REACTION COORDINATE UP TO THIS POINT = 4.98878 # 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 6 0 -1.347397 -1.219221 -0.301212 2 8 0 -1.638146 -0.006126 -1.074897 3 1 0 -0.350260 1.191708 -0.993214 4 1 0 -1.889385 -0.294496 -1.956194 5 6 0 -2.638605 -2.006091 -0.145519 6 1 0 -2.984922 -2.332314 -1.128087 7 1 0 -2.450912 -2.885184 0.471338 8 1 0 -3.416207 -1.396924 0.315555 9 6 0 2.498980 -0.403064 -0.156338 10 7 0 -0.800415 -0.820152 0.960540 11 1 0 0.150024 -0.479261 0.855295 12 6 0 -1.587136 0.091662 1.775742 13 1 0 -0.973389 0.415237 2.617932 14 1 0 -1.936872 0.983492 1.236239 15 1 0 -2.463760 -0.414741 2.187287 16 8 0 -0.459763 -1.992834 -1.013524 17 1 0 0.391560 -1.513294 -1.109018 18 6 0 3.753592 -1.163667 0.223723 19 1 0 4.409295 -0.552241 0.844064 20 1 0 3.455660 -2.042243 0.804553 21 1 0 4.275485 -1.509583 -0.668744 22 8 0 1.909851 -0.693977 -1.220322 23 8 0 2.088719 0.482326 0.657824 24 1 0 0.930141 1.975618 -1.692278 25 7 0 0.435157 1.847386 -0.813881 26 1 0 1.120293 1.316298 -0.148649 27 6 0 -0.034181 3.122996 -0.243507 28 1 0 -0.728296 3.611075 -0.926167 29 1 0 -0.538454 2.915067 0.698719 30 1 0 0.819343 3.772548 -0.057260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.467898 0.000000 3 H 2.699209 1.760718 0.000000 4 H 1.971759 0.960709 2.346282 0.000000 5 C 1.520073 2.421677 4.022565 2.601813 0.000000 6 H 2.145737 2.688454 4.402087 2.457370 1.091694 7 H 2.142431 3.367552 4.814426 3.594425 1.090205 8 H 2.166093 2.651260 4.220655 2.950827 1.090109 9 C 3.934681 4.256421 3.370730 4.744366 5.381876 10 N 1.431943 2.346792 2.840312 3.157452 2.451277 11 H 2.031580 2.673397 2.541536 3.478189 3.333061 12 C 2.467717 2.852771 3.226000 3.764016 3.032721 13 H 3.366413 3.775769 3.745874 4.718622 4.033911 14 H 2.750124 2.531784 2.744295 3.439061 3.367387 15 H 2.843604 3.389757 4.142843 4.184830 2.829303 16 O 1.376139 2.310705 3.186489 2.411803 2.345413 17 H 1.939845 2.528324 2.807266 2.721375 3.217620 18 C 5.128229 5.665435 4.885727 6.111520 6.458034 19 H 5.907286 6.368061 5.391689 6.897916 7.264011 20 H 4.996943 5.798703 5.308053 6.264650 6.167983 21 H 5.642357 6.115258 5.366542 6.414015 6.951614 22 O 3.424954 3.616983 2.952200 3.890409 4.854410 23 O 3.952456 4.138892 3.029483 4.823054 5.402331 24 H 4.162840 3.302206 1.656089 3.629434 5.566185 25 N 3.583910 2.793246 1.038727 3.360957 4.974335 26 H 3.541416 3.196205 1.700393 3.862646 5.016731 27 C 4.536818 3.613214 2.095671 4.249038 5.753274 28 H 4.909747 3.732840 2.449641 4.202686 5.984250 29 H 4.329733 3.590043 2.422400 4.378912 5.416749 30 H 5.447204 4.620954 2.984077 5.242518 6.734825 6 7 8 9 10 6 H 0.000000 7 H 1.774540 0.000000 8 H 1.773433 1.780725 0.000000 9 C 5.894021 5.572820 6.016634 0.000000 10 N 3.379506 2.688459 2.755184 3.508188 0.000000 11 H 4.146745 3.563812 3.721751 2.558672 1.015194 12 C 4.032578 3.362914 2.773723 4.546870 1.454265 13 H 5.062407 4.205201 3.814739 4.519240 2.074380 14 H 4.205118 3.976929 2.949996 4.851658 2.149575 15 H 3.865282 3.007945 2.318452 5.488306 2.106178 16 O 2.550450 2.639276 3.295773 3.466453 2.321240 17 H 3.474448 3.529767 4.067191 2.565430 2.486830 18 C 6.971420 6.443664 7.174181 1.515591 4.626001 19 H 7.857003 7.255618 7.888682 2.161565 5.217895 20 H 6.730552 5.975715 6.919401 2.127312 4.430803 21 H 7.321297 6.959632 7.755235 2.154743 5.375374 22 O 5.162505 5.165206 5.587482 1.250506 3.481038 23 O 6.070709 5.655365 5.826916 1.270862 3.183580 24 H 5.848445 6.303979 5.856294 3.237050 4.224760 25 N 5.409765 5.690202 5.160832 3.123500 3.433798 26 H 5.578930 5.548904 5.306307 2.203870 3.079584 27 C 6.264963 6.515352 5.672771 4.342533 4.193478 28 H 6.360582 6.864532 5.817800 5.207807 4.816704 29 H 6.071032 6.111637 5.198226 4.578987 3.753536 30 H 7.272444 7.436355 6.693454 4.501858 4.975181 11 12 13 14 15 11 H 0.000000 12 C 2.047169 0.000000 13 H 2.273559 1.091179 0.000000 14 H 2.576800 1.099426 1.777720 0.000000 15 H 2.934320 1.092833 1.759411 1.771202 0.000000 16 O 2.480974 3.660068 4.387493 4.012705 4.092869 17 H 2.232956 3.848761 4.412763 4.141952 4.497255 18 C 3.721962 5.701578 5.528971 6.165781 6.562922 19 H 4.259911 6.102444 5.749426 6.541109 7.004430 20 H 3.656872 5.561164 5.379965 6.198453 6.292873 21 H 4.517044 6.550559 6.485202 6.959724 7.400880 22 O 2.729704 4.671461 4.927030 4.862702 5.551419 23 O 2.173058 3.861899 3.636348 4.097696 4.885596 24 H 3.622864 4.681146 4.963479 4.216668 5.681849 25 N 2.877627 3.725370 3.976480 3.252050 4.746362 26 H 2.274502 3.540224 3.584604 3.372674 4.615033 27 C 3.770617 3.959548 4.049926 3.222943 4.932261 28 H 4.547076 4.519312 4.778503 3.611212 5.377046 29 H 3.466985 3.198645 3.181461 2.444480 4.124349 30 H 4.399844 4.764447 4.652104 4.129006 5.774958 16 17 18 19 20 16 O 0.000000 17 H 0.981748 0.000000 18 C 4.468855 3.633414 0.000000 19 H 5.406818 4.569503 1.090235 0.000000 20 H 4.317220 3.651062 1.094542 1.769488 0.000000 21 H 4.772315 3.908802 1.090196 1.795271 1.768175 22 O 2.710141 1.728837 2.388568 3.244843 2.882268 23 O 3.926141 3.159839 2.381080 2.547565 2.874631 24 H 4.259243 3.578095 4.636599 4.992756 5.362426 25 N 3.948167 3.373896 4.599464 4.929580 5.183819 26 H 3.767617 3.075704 3.636366 3.910813 4.200278 27 C 5.190930 4.735562 5.739426 5.868105 6.321164 28 H 5.611019 5.248492 6.648889 6.845565 7.242988 29 H 5.198602 4.872702 5.939980 6.043473 6.367030 30 H 5.982489 5.406414 5.749347 5.692446 6.442413 21 22 23 24 25 21 H 0.000000 22 O 2.562358 0.000000 23 O 3.241825 2.223312 0.000000 24 H 4.938175 2.882587 3.015825 0.000000 25 N 5.102786 2.966216 2.600687 1.016382 0.000000 26 H 4.267475 2.411035 1.511211 1.689274 1.092702 27 C 6.341517 4.393485 3.506029 2.084545 1.474037 28 H 7.164163 5.057649 4.498185 2.451950 2.115852 29 H 6.679933 4.764674 3.580774 2.959088 2.091847 30 H 6.341904 4.742548 3.598364 2.431978 2.103883 26 27 28 29 30 26 H 0.000000 27 C 2.146150 0.000000 28 H 3.047591 1.089055 0.000000 29 H 2.454697 1.088722 1.777842 0.000000 30 H 2.476305 1.088627 1.782206 1.774934 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9407916 0.6167748 0.4802726 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 841.0679721388 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 841.0467843265 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.86D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000437 0.000779 0.000351 Rot= 1.000000 0.000045 0.000100 -0.000059 Ang= 0.01 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13167075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2095. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2095 1598. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2095. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2095 1520. Error on total polarization charges = 0.00569 SCF Done: E(RwB97XD) = -649.918091206 A.U. after 12 cycles NFock= 12 Conv=0.88D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000001788 0.000000011 0.000001231 2 8 0.000001634 -0.000000788 0.000000257 3 1 0.000000825 0.000000472 -0.000000078 4 1 0.000001904 -0.000000962 0.000000281 5 6 0.000002389 -0.000000773 0.000001165 6 1 0.000002728 -0.000001545 0.000001122 7 1 0.000002811 -0.000000260 0.000001476 8 1 0.000002189 -0.000000871 0.000000899 9 6 -0.000011940 -0.000000967 0.000016211 10 7 0.000001343 0.000001223 0.000000627 11 1 0.000001079 0.000001350 0.000000872 12 6 0.000000772 0.000001172 -0.000000036 13 1 0.000000214 0.000001723 0.000000153 14 1 0.000000565 0.000000557 -0.000000538 15 1 0.000000728 0.000000783 0.000000014 16 8 0.000003480 0.000000382 0.000001530 17 1 0.000001407 0.000000442 0.000000721 18 6 0.000125820 -0.000142277 0.000108342 19 1 -0.000161902 -0.000182065 -0.000112568 20 1 0.000085518 0.000205701 -0.000204827 21 1 -0.000066761 0.000092639 0.000198903 22 8 0.000006446 0.000006338 -0.000001027 23 8 0.000002072 0.000005815 -0.000000813 24 1 0.000000491 0.000000322 -0.000000403 25 7 -0.000000570 0.000001227 -0.000000505 26 1 0.000000717 0.000003374 0.000000076 27 6 -0.000001282 0.000001480 -0.000002968 28 1 -0.000001066 -0.000000072 -0.000003699 29 1 -0.000001439 0.000002953 -0.000002917 30 1 -0.000001959 0.000002616 -0.000003499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205701 RMS 0.000054234 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: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09930 NET REACTION COORDINATE UP TO THIS POINT = 5.08808 # 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 6 0 -1.345798 -1.219262 -0.300687 2 8 0 -1.636844 -0.006557 -1.074789 3 1 0 -0.349551 1.192090 -0.992888 4 1 0 -1.887648 -0.295263 -1.956099 5 6 0 -2.636649 -2.006746 -0.145147 6 1 0 -2.982583 -2.333333 -1.127728 7 1 0 -2.448655 -2.885620 0.471932 8 1 0 -3.414655 -1.397878 0.315639 9 6 0 2.498371 -0.401552 -0.155228 10 7 0 -0.799445 -0.819565 0.961157 11 1 0 0.150863 -0.478286 0.856129 12 6 0 -1.586788 0.092274 1.775740 13 1 0 -0.973504 0.416262 2.618108 14 1 0 -1.936523 0.983854 1.235823 15 1 0 -2.463451 -0.414254 2.187042 16 8 0 -0.457540 -1.992688 -1.012472 17 1 0 0.393245 -1.512321 -1.108663 18 6 0 3.750184 -1.166732 0.224870 19 1 0 4.395744 -0.568432 0.868654 20 1 0 3.446718 -2.061015 0.779064 21 1 0 4.285191 -1.489811 -0.668876 22 8 0 1.909871 -0.690004 -1.220382 23 8 0 2.089273 0.484086 0.659063 24 1 0 0.930790 1.975794 -1.692053 25 7 0 0.435325 1.848484 -0.813784 26 1 0 1.120350 1.318490 -0.147884 27 6 0 -0.035138 3.124491 -0.245241 28 1 0 -0.729205 3.611236 -0.928903 29 1 0 -0.539796 2.917402 0.696966 30 1 0 0.817848 3.774853 -0.059364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.467854 0.000000 3 H 2.699308 1.760848 0.000000 4 H 1.971742 0.960710 2.346431 0.000000 5 C 1.520072 2.421693 4.022690 2.601869 0.000000 6 H 2.145744 2.688439 4.402232 2.457399 1.091693 7 H 2.142425 3.367549 4.814525 3.594442 1.090205 8 H 2.166086 2.651353 4.220786 2.950983 1.090109 9 C 3.932867 4.254599 3.369277 4.742531 5.380072 10 N 1.431960 2.346763 2.840326 3.157446 2.451250 11 H 2.031566 2.673362 2.541541 3.478168 3.333011 12 C 2.467742 2.852680 3.225779 3.763951 3.032804 13 H 3.366438 3.775749 3.745734 4.718613 4.033931 14 H 2.750189 2.531728 2.743901 3.439026 3.367632 15 H 2.843586 3.389548 4.142568 4.184654 2.829335 16 O 1.376164 2.310705 3.186668 2.411824 2.345413 17 H 1.939840 2.527792 2.806953 2.720634 3.217619 18 C 5.123281 5.661731 4.884138 6.107474 6.452455 19 H 5.895443 6.362767 5.392829 6.894554 7.249213 20 H 4.984237 5.787933 5.304164 6.249357 6.153410 21 H 5.649496 6.118440 5.364551 6.417775 6.960846 22 O 3.424227 3.614898 2.949410 3.888220 4.853945 23 O 3.952496 4.138951 3.029533 4.823107 5.402345 24 H 4.162587 3.302041 1.655988 3.629189 5.565983 25 N 3.584234 2.793418 1.038730 3.361062 4.974625 26 H 3.541951 3.196407 1.700181 3.862887 5.017195 27 C 4.537521 3.613457 2.095712 4.248947 5.753909 28 H 4.910046 3.732763 2.449592 4.202126 5.984508 29 H 4.330928 3.590566 2.422500 4.379119 5.417858 30 H 5.448007 4.621219 2.984117 5.242439 6.735562 6 7 8 9 10 6 H 0.000000 7 H 1.774545 0.000000 8 H 1.773434 1.780719 0.000000 9 C 5.892231 5.571085 6.014836 0.000000 10 N 3.379501 2.688461 2.755080 3.506656 0.000000 11 H 4.146730 3.563756 3.721652 2.557249 1.015178 12 C 4.032610 3.363121 2.773724 4.545440 1.454272 13 H 5.062407 4.205303 3.814668 4.518199 2.074380 14 H 4.205276 3.977265 2.950299 4.850016 2.149583 15 H 3.865238 3.008234 2.318287 5.486900 2.106179 16 O 2.550522 2.639189 3.295786 3.464678 2.321277 17 H 3.474283 3.529961 4.067165 2.564059 2.487282 18 C 6.965675 6.437486 7.169141 1.515590 4.621879 19 H 7.844752 7.236889 7.873763 2.162455 5.202078 20 H 6.711626 5.960682 6.908904 2.127459 4.427669 21 H 7.330936 6.970970 7.763076 2.154268 5.381427 22 O 5.161901 5.165405 5.586682 1.250637 3.480846 23 O 6.070765 5.655327 5.826916 1.270742 3.183623 24 H 5.848207 6.303715 5.856226 3.235879 4.224603 25 N 5.410014 5.690531 5.161085 3.122902 3.434175 26 H 5.579423 5.549461 5.306578 2.203983 3.080075 27 C 6.265306 6.516198 5.673406 4.342781 4.194656 28 H 6.360436 6.864983 5.818225 5.207522 4.817599 29 H 6.071815 6.113056 5.199218 4.579535 3.755281 30 H 7.272869 7.437353 6.694166 4.502856 4.976523 11 12 13 14 15 11 H 0.000000 12 C 2.047109 0.000000 13 H 2.273541 1.091178 0.000000 14 H 2.576665 1.099427 1.777717 0.000000 15 H 2.934292 1.092831 1.759409 1.771208 0.000000 16 O 2.480975 3.660108 4.387524 4.012733 4.092923 17 H 2.233468 3.849030 4.413191 4.141898 4.497570 18 C 3.718543 5.698558 5.526906 6.163253 6.559391 19 H 4.245857 6.086874 5.732280 6.530085 6.986450 20 H 3.656997 5.564728 5.390487 6.201543 6.294786 21 H 4.521227 6.554333 6.487777 6.961079 7.406570 22 O 2.729621 4.670688 4.926630 4.861017 5.550903 23 O 2.173115 3.861852 3.636352 4.097493 4.885594 24 H 3.622710 4.680965 4.963463 4.216383 5.681600 25 N 2.878087 3.725432 3.976675 3.251789 4.746351 26 H 2.275160 3.540131 3.584543 3.372105 4.614966 27 C 3.771951 3.960596 4.051395 3.223529 4.933095 28 H 4.548082 4.520357 4.780045 3.612034 5.377852 29 H 3.468867 3.200202 3.183487 2.445367 4.125616 30 H 4.401385 4.765634 4.653808 4.129617 5.775975 16 17 18 19 20 16 O 0.000000 17 H 0.981754 0.000000 18 C 4.462977 3.628606 0.000000 19 H 5.396435 4.562972 1.090491 0.000000 20 H 4.296219 3.631566 1.094972 1.771012 0.000000 21 H 4.781678 3.916780 1.090594 1.795874 1.768005 22 O 2.710138 1.728826 2.388049 3.249373 2.870427 23 O 3.926155 3.160222 2.381670 2.543921 2.886970 24 H 4.258890 3.577184 4.636706 5.003620 5.360237 25 N 3.948581 3.373979 4.599850 4.935282 5.185541 26 H 3.768442 3.076568 3.637486 3.914337 4.206219 27 C 5.191589 4.735930 5.741452 5.874620 6.329455 28 H 5.611128 5.248147 6.650196 6.853170 7.247753 29 H 5.199801 4.873736 5.941965 6.044838 6.378375 30 H 5.983274 5.406989 5.753143 5.703217 6.455329 21 22 23 24 25 21 H 0.000000 22 O 2.566320 0.000000 23 O 3.237554 2.223283 0.000000 24 H 4.930448 2.878811 3.015795 0.000000 25 N 5.097714 2.963702 2.601231 1.016391 0.000000 26 H 4.263123 2.409906 1.512020 1.688916 1.092509 27 C 6.335337 4.391394 3.507510 2.084655 1.474032 28 H 7.157686 5.054736 4.499391 2.452072 2.115816 29 H 6.676043 4.763452 3.582522 2.959166 2.091844 30 H 6.333298 4.740826 3.600251 2.432087 2.103895 26 27 28 29 30 26 H 0.000000 27 C 2.146222 0.000000 28 H 3.047544 1.089056 0.000000 29 H 2.454867 1.088724 1.777845 0.000000 30 H 2.476502 1.088626 1.782201 1.774952 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9402041 0.6173152 0.4804910 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 841.1234497710 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 841.1022588792 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.86D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000473 0.000860 0.000464 Rot= 1.000000 -0.000007 0.000121 -0.000066 Ang= -0.02 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13179648. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2092. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1346 984. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2092. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 1411 364. Error on total polarization charges = 0.00569 SCF Done: E(RwB97XD) = -649.918098257 A.U. after 13 cycles NFock= 13 Conv=0.44D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 0.000001240 0.000000134 0.000001436 2 8 0.000001728 -0.000001132 0.000000166 3 1 0.000001009 0.000000989 0.000000624 4 1 0.000002160 -0.000000750 0.000000401 5 6 0.000002196 -0.000000828 0.000000979 6 1 0.000002622 -0.000001446 0.000000911 7 1 0.000002432 -0.000000229 0.000001061 8 1 0.000002023 -0.000000958 0.000000676 9 6 -0.000024691 -0.000007388 0.000025014 10 7 0.000000770 0.000001186 0.000000423 11 1 0.000000692 0.000000619 0.000001026 12 6 0.000000566 0.000001256 -0.000000198 13 1 -0.000000307 0.000001434 0.000000055 14 1 0.000000710 0.000000549 -0.000000645 15 1 0.000000236 0.000000972 -0.000000389 16 8 0.000004854 0.000001304 0.000001480 17 1 -0.000000139 -0.000000447 0.000000445 18 6 0.000236346 -0.000279004 0.000201650 19 1 -0.000281050 -0.000317681 -0.000265666 20 1 0.000180353 0.000440848 -0.000335602 21 1 -0.000149189 0.000134425 0.000377520 22 8 0.000014518 0.000008863 0.000002416 23 8 0.000004640 0.000006474 -0.000003198 24 1 0.000000462 -0.000000039 0.000000990 25 7 -0.000000923 0.000001741 0.000000279 26 1 0.000000972 0.000003810 0.000000284 27 6 -0.000001224 0.000001013 -0.000003188 28 1 0.000000293 -0.000000753 -0.000002645 29 1 -0.000001350 0.000003103 -0.000003078 30 1 -0.000001948 0.000001934 -0.000003225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440848 RMS 0.000102688 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: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09917 NET REACTION COORDINATE UP TO THIS POINT = 5.18725 # 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 6 0 -1.343283 -1.219425 -0.300187 2 8 0 -1.634733 -0.007118 -1.074585 3 1 0 -0.348395 1.192938 -0.991543 4 1 0 -1.884590 -0.296077 -1.956083 5 6 0 -2.633527 -2.008011 -0.145239 6 1 0 -2.978776 -2.334843 -1.127978 7 1 0 -2.445018 -2.886748 0.471877 8 1 0 -3.412237 -1.399842 0.315278 9 6 0 2.497195 -0.399386 -0.154237 10 7 0 -0.798030 -0.819123 0.961981 11 1 0 0.152132 -0.477327 0.857499 12 6 0 -1.586353 0.092684 1.775670 13 1 0 -0.973962 0.416897 2.618601 14 1 0 -1.935721 0.984136 1.235300 15 1 0 -2.463322 -0.413958 2.186171 16 8 0 -0.453973 -1.992334 -1.011312 17 1 0 0.395785 -1.510422 -1.108787 18 6 0 3.744725 -1.171617 0.225749 19 1 0 4.381803 -0.587657 0.890477 20 1 0 3.435015 -2.078717 0.754724 21 1 0 4.291110 -1.474432 -0.668085 22 8 0 1.909569 -0.682946 -1.221395 23 8 0 2.090115 0.486035 0.661083 24 1 0 0.931956 1.976230 -1.690640 25 7 0 0.435633 1.850394 -0.812624 26 1 0 1.120453 1.321919 -0.145759 27 6 0 -0.036605 3.127046 -0.247026 28 1 0 -0.730426 3.611742 -0.932401 29 1 0 -0.542077 2.921327 0.695048 30 1 0 0.815537 3.778634 -0.061575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.467761 0.000000 3 H 2.699494 1.761163 0.000000 4 H 1.971694 0.960710 2.346784 0.000000 5 C 1.520068 2.421745 4.022951 2.602072 0.000000 6 H 2.145747 2.688421 4.402585 2.457553 1.091692 7 H 2.142398 3.367548 4.814693 3.594531 1.090206 8 H 2.166084 2.651588 4.221068 2.951454 1.090108 9 C 3.929762 4.251322 3.366594 4.738919 5.376993 10 N 1.431995 2.346705 2.840214 3.157417 2.451212 11 H 2.031554 2.673374 2.541508 3.478121 3.332922 12 C 2.467772 2.852412 3.224991 3.763782 3.033049 13 H 3.366492 3.775716 3.745225 4.718612 4.033999 14 H 2.750343 2.531551 2.742633 3.438965 3.368347 15 H 2.843456 3.388895 4.141606 4.184148 2.829390 16 O 1.376212 2.310688 3.187082 2.411751 2.345375 17 H 1.939811 2.526677 2.806368 2.718944 3.217569 18 C 5.115342 5.655572 4.881245 6.100504 6.443546 19 H 5.881616 6.355878 5.393263 6.888802 7.232217 20 H 4.968234 5.774101 5.297864 6.230929 6.135319 21 H 5.652146 6.118322 5.361388 6.417689 6.964817 22 O 3.423080 3.611145 2.944515 3.883951 4.853208 23 O 3.952323 4.138869 3.029391 4.822814 5.402149 24 H 4.162004 3.301679 1.655772 3.628604 5.565529 25 N 3.584818 2.793812 1.038730 3.361290 4.975182 26 H 3.542918 3.196889 1.699852 3.863349 5.018047 27 C 4.538948 3.614118 2.095780 4.248964 5.755274 28 H 4.910750 3.732846 2.449502 4.201317 5.985236 29 H 4.333388 3.591836 2.422691 4.379786 5.420205 30 H 5.449590 4.621896 2.984192 5.242433 6.737084 6 7 8 9 10 6 H 0.000000 7 H 1.774552 0.000000 8 H 1.773443 1.780710 0.000000 9 C 5.889008 5.568164 6.011883 0.000000 10 N 3.379495 2.688465 2.754911 3.504373 0.000000 11 H 4.146693 3.563594 3.721527 2.555191 1.015160 12 C 4.032728 3.363659 2.773848 4.543351 1.454282 13 H 5.062430 4.205532 3.814580 4.517064 2.074389 14 H 4.205789 3.978183 2.951252 4.847235 2.149602 15 H 3.865110 3.008958 2.317897 5.484929 2.106181 16 O 2.550598 2.638956 3.295787 3.461423 2.321354 17 H 3.473859 3.530288 4.067089 2.561540 2.488206 18 C 6.956374 6.427688 7.161160 1.515606 4.615508 19 H 7.829746 7.215713 7.857324 2.163012 5.185495 20 H 6.689311 5.942029 6.894842 2.127409 4.421335 21 H 7.335056 6.976358 7.766216 2.153578 5.383855 22 O 5.160756 5.165882 5.585420 1.250814 3.480915 23 O 6.070564 5.654989 5.826834 1.270603 3.183608 24 H 5.847714 6.303094 5.856072 3.233273 4.224127 25 N 5.410531 5.691099 5.161617 3.121702 3.434744 26 H 5.580353 5.550400 5.307147 2.204174 3.080865 27 C 6.266153 6.517899 5.674838 4.343326 4.196871 28 H 6.360441 6.866018 5.819346 5.206940 4.819318 29 H 6.073570 6.115941 5.201398 4.581004 3.758688 30 H 7.273831 7.439295 6.695722 4.504710 4.979019 11 12 13 14 15 11 H 0.000000 12 C 2.047018 0.000000 13 H 2.273588 1.091178 0.000000 14 H 2.576381 1.099428 1.777713 0.000000 15 H 2.934278 1.092828 1.759406 1.771210 0.000000 16 O 2.480940 3.660171 4.387602 4.012757 4.093001 17 H 2.234487 3.849534 4.414089 4.141677 4.498164 18 C 3.713203 5.693954 5.524049 6.159053 6.554171 19 H 4.231238 6.071681 5.716621 6.519244 6.968840 20 H 3.654085 5.565201 5.398259 6.201358 6.293715 21 H 4.522473 6.555331 6.488483 6.959947 7.409031 22 O 2.729956 4.669633 4.926456 4.858062 5.550319 23 O 2.173114 3.861793 3.636650 4.096973 4.885660 24 H 3.622303 4.680270 4.963224 4.215323 5.680720 25 N 2.878883 3.725216 3.976829 3.250802 4.745946 26 H 2.276282 3.539732 3.584316 3.370701 4.614609 27 C 3.774534 3.962369 4.054055 3.224283 4.934381 28 H 4.550070 4.522171 4.782882 3.613306 5.379097 29 H 3.472631 3.203042 3.187280 2.446800 4.127803 30 H 4.404316 4.767679 4.656922 4.130439 5.777638 16 17 18 19 20 16 O 0.000000 17 H 0.981748 0.000000 18 C 4.453422 3.620936 0.000000 19 H 5.382810 4.553777 1.090293 0.000000 20 H 4.272069 3.610063 1.094790 1.771467 0.000000 21 H 4.785587 3.920341 1.090492 1.795469 1.767044 22 O 2.710159 1.728855 2.387640 3.252848 2.860107 23 O 3.925762 3.160544 2.382239 2.541116 2.897496 24 H 4.258143 3.575301 4.636071 5.013693 5.356090 25 N 3.949359 3.374076 4.600094 4.941346 5.185633 26 H 3.769916 3.078104 3.639031 3.918759 4.210985 27 C 5.192917 4.736635 5.744605 5.883474 6.336847 28 H 5.611446 5.247478 6.651978 6.862413 7.251112 29 H 5.202258 4.875839 5.945512 6.049443 6.389153 30 H 5.984791 5.408045 5.759139 5.717443 6.468120 21 22 23 24 25 21 H 0.000000 22 O 2.569891 0.000000 23 O 3.233342 2.223249 0.000000 24 H 4.923068 2.871782 3.015396 0.000000 25 N 5.093139 2.959289 2.602038 1.016407 0.000000 26 H 4.259750 2.408148 1.513255 1.688286 1.092233 27 C 6.330878 4.387827 3.510348 2.084829 1.474025 28 H 7.152262 5.049498 4.501632 2.452211 2.115747 29 H 6.673869 4.761733 3.586117 2.959305 2.091862 30 H 6.327888 4.737909 3.603885 2.432296 2.103927 26 27 28 29 30 26 H 0.000000 27 C 2.146514 0.000000 28 H 3.047597 1.089062 0.000000 29 H 2.455416 1.088727 1.777846 0.000000 30 H 2.476996 1.088625 1.782187 1.774984 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9392771 0.6181895 0.4808422 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 841.2229898995 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 841.2017947843 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.86D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000696 0.001211 0.000578 Rot= 1.000000 -0.000115 0.000138 -0.000104 Ang= -0.02 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13204812. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2081. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2090 1311. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2081. Iteration 1 A^-1*A deviation from orthogonality is 1.34D-15 for 1834 611. Error on total polarization charges = 0.00569 SCF Done: E(RwB97XD) = -649.918105117 A.U. after 13 cycles NFock= 13 Conv=0.66D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 -0.000000339 0.000000146 0.000001406 2 8 0.000000821 -0.000001535 -0.000000355 3 1 0.000001141 0.000001887 0.000001225 4 1 0.000001374 0.000000005 0.000000874 5 6 0.000000829 -0.000000182 0.000000983 6 1 0.000000984 -0.000000742 0.000000818 7 1 0.000000668 0.000000235 0.000000653 8 1 0.000001174 -0.000000487 0.000000633 9 6 -0.000023147 -0.000010897 0.000024988 10 7 -0.000000421 0.000000781 -0.000000143 11 1 -0.000000125 -0.000000420 0.000000619 12 6 0.000000476 0.000000969 -0.000000399 13 1 -0.000000549 0.000000604 -0.000000308 14 1 0.000000987 0.000000547 -0.000000468 15 1 -0.000000078 0.000001087 -0.000000674 16 8 0.000006871 0.000003667 0.000000816 17 1 -0.000004512 -0.000003166 0.000000300 18 6 0.000172926 -0.000197934 0.000193038 19 1 -0.000235830 -0.000252455 -0.000230934 20 1 0.000137955 0.000365426 -0.000272466 21 1 -0.000095358 0.000083219 0.000272062 22 8 0.000028489 0.000006581 0.000022790 23 8 0.000005804 -0.000000935 -0.000008627 24 1 -0.000000473 -0.000000636 0.000002827 25 7 -0.000001800 0.000003622 0.000000367 26 1 0.000000389 0.000003139 -0.000000647 27 6 -0.000000821 -0.000001109 -0.000003953 28 1 0.000003618 -0.000002647 0.000000886 29 1 0.000000089 0.000001959 -0.000003507 30 1 -0.000001140 -0.000000729 -0.000002807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365426 RMS 0.000081571 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: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09798 NET REACTION COORDINATE UP TO THIS POINT = 5.28523 # 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 6 0 -1.341114 -1.219505 -0.300001 2 8 0 -1.632814 -0.007388 -1.074428 3 1 0 -0.347418 1.194001 -0.989739 4 1 0 -1.881640 -0.296368 -1.956210 5 6 0 -2.630827 -2.009132 -0.145954 6 1 0 -2.975375 -2.335890 -1.128961 7 1 0 -2.441911 -2.887928 0.470955 8 1 0 -3.410211 -1.401731 0.314432 9 6 0 2.496016 -0.397548 -0.153052 10 7 0 -0.797038 -0.818954 0.962635 11 1 0 0.153100 -0.476918 0.858887 12 6 0 -1.586166 0.092949 1.775448 13 1 0 -0.974792 0.416825 2.619244 14 1 0 -1.934567 0.984611 1.234795 15 1 0 -2.463822 -0.413511 2.184695 16 8 0 -0.450736 -1.991784 -1.010565 17 1 0 0.398065 -1.508416 -1.109074 18 6 0 3.739573 -1.176290 0.226527 19 1 0 4.367414 -0.606878 0.912279 20 1 0 3.424069 -2.096186 0.729449 21 1 0 4.297886 -1.458237 -0.667010 22 8 0 1.909355 -0.676284 -1.222185 23 8 0 2.090673 0.487354 0.663482 24 1 0 0.933281 1.976365 -1.688696 25 7 0 0.436036 1.852170 -0.810949 26 1 0 1.120445 1.324891 -0.143152 27 6 0 -0.037350 3.129637 -0.248201 28 1 0 -0.730643 3.612699 -0.935259 29 1 0 -0.543767 2.925458 0.693703 30 1 0 0.814277 3.781988 -0.063094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.467669 0.000000 3 H 2.699664 1.761463 0.000000 4 H 1.971644 0.960710 2.347148 0.000000 5 C 1.520066 2.421790 4.023182 2.602281 0.000000 6 H 2.145763 2.688376 4.402917 2.457691 1.091690 7 H 2.142373 3.367544 4.814839 3.594609 1.090206 8 H 2.166079 2.651842 4.221302 2.951978 1.090106 9 C 3.926929 4.248340 3.364251 4.735556 5.374176 10 N 1.432031 2.346654 2.840055 3.157391 2.451178 11 H 2.031535 2.673509 2.541635 3.478151 3.332812 12 C 2.467808 2.852023 3.223829 3.763528 3.033454 13 H 3.366566 3.775734 3.744645 4.718665 4.034110 14 H 2.750621 2.531329 2.740701 3.438927 3.369531 15 H 2.843206 3.387830 4.140084 4.183271 2.829457 16 O 1.376258 2.310673 3.187528 2.411673 2.345346 17 H 1.939797 2.525619 2.805895 2.717306 3.217530 18 C 5.108080 5.649899 4.878635 6.093984 6.435399 19 H 5.867898 6.348947 5.393559 6.882973 7.215368 20 H 4.953313 5.761000 5.291980 6.213104 6.118470 21 H 5.655971 6.119163 5.358859 6.418607 6.970082 22 O 3.422143 3.607800 2.940242 3.880048 4.852629 23 O 3.952066 4.138775 3.029319 4.822476 5.401869 24 H 4.161121 3.301128 1.655542 3.627762 5.564809 25 N 3.585319 2.794194 1.038726 3.361467 4.975692 26 H 3.543702 3.197293 1.699548 3.863700 5.018740 27 C 4.540652 3.615119 2.095878 4.249260 5.757041 28 H 4.911866 3.733405 2.449476 4.200945 5.986542 29 H 4.336350 3.593591 2.422906 4.380880 5.423193 30 H 5.451309 4.622816 2.984272 5.242599 6.738892 6 7 8 9 10 6 H 0.000000 7 H 1.774559 0.000000 8 H 1.773448 1.780697 0.000000 9 C 5.886059 5.565474 6.009196 0.000000 10 N 3.379501 2.688496 2.754718 3.502362 0.000000 11 H 4.146646 3.563361 3.721411 2.553346 1.015142 12 C 4.032958 3.364465 2.774126 4.541355 1.454288 13 H 5.062492 4.205827 3.814522 4.516119 2.074391 14 H 4.206703 3.979624 2.952833 4.844228 2.149625 15 H 3.864913 3.010004 2.317351 5.483184 2.106178 16 O 2.550731 2.638703 3.295796 3.458362 2.321417 17 H 3.473500 3.530582 4.067028 2.559181 2.489098 18 C 6.947845 6.418738 7.153878 1.515571 4.609814 19 H 7.814902 7.194780 7.840960 2.163534 5.169049 20 H 6.668136 5.924812 6.881998 2.127314 4.416270 21 H 7.340572 6.983112 7.770533 2.153126 5.387270 22 O 5.159803 5.166392 5.584376 1.250964 3.481143 23 O 6.070288 5.654548 5.826680 1.270464 3.183521 24 H 5.846916 6.302170 5.855764 3.230449 4.223430 25 N 5.410980 5.691606 5.162167 3.120508 3.435254 26 H 5.581118 5.551158 5.307607 2.204333 3.081489 27 C 6.267353 6.519983 5.676799 4.343734 4.199359 28 H 6.360979 6.867607 5.821196 5.206271 4.821406 29 H 6.075904 6.119479 5.204317 4.582536 3.762591 30 H 7.275023 7.441488 6.697744 4.506091 4.981679 11 12 13 14 15 11 H 0.000000 12 C 2.046919 0.000000 13 H 2.273714 1.091177 0.000000 14 H 2.575990 1.099431 1.777709 0.000000 15 H 2.934292 1.092824 1.759404 1.771205 0.000000 16 O 2.480784 3.660216 4.387659 4.012770 4.093061 17 H 2.235368 3.849937 4.414935 4.141265 4.498681 18 C 3.708341 5.689783 5.521626 6.154833 6.549685 19 H 4.216655 6.056396 5.700952 6.507827 6.951418 20 H 3.652126 5.566766 5.407081 6.201747 6.294156 21 H 4.524445 6.556970 6.489719 6.959011 7.412447 22 O 2.730392 4.668640 4.926436 4.855004 5.549826 23 O 2.173060 3.861499 3.636902 4.095878 4.885598 24 H 3.621803 4.679226 4.962988 4.213659 5.679346 25 N 2.879766 3.724729 3.977043 3.249228 4.745141 26 H 2.277356 3.538990 3.584053 3.368624 4.613879 27 C 3.777453 3.964273 4.057140 3.224879 4.935651 28 H 4.552464 4.524212 4.786200 3.614611 5.380371 29 H 3.476934 3.206225 3.191666 2.448263 4.130180 30 H 4.407435 4.769840 4.660475 4.131099 5.779334 16 17 18 19 20 16 O 0.000000 17 H 0.981739 0.000000 18 C 4.444561 3.613837 0.000000 19 H 5.369345 4.544708 1.090261 0.000000 20 H 4.248843 3.589198 1.094844 1.772390 0.000000 21 H 4.790837 3.925117 1.090695 1.795494 1.766532 22 O 2.710231 1.728941 2.387147 3.256195 2.849448 23 O 3.925215 3.160692 2.382753 2.538266 2.908088 24 H 4.256943 3.572970 4.634932 5.023095 5.351367 25 N 3.949961 3.373998 4.600140 4.946935 5.185623 26 H 3.771120 3.079362 3.640385 3.922814 4.215671 27 C 5.194327 4.737322 5.747306 5.891537 6.344009 28 H 5.611974 5.246906 6.653346 6.870838 7.254259 29 H 5.205041 4.878144 5.948915 6.053500 6.400149 30 H 5.986184 5.408852 5.764179 5.730469 6.480129 21 22 23 24 25 21 H 0.000000 22 O 2.573859 0.000000 23 O 3.229136 2.223211 0.000000 24 H 4.915374 2.864769 3.014871 0.000000 25 N 5.088555 2.955142 2.602785 1.016424 0.000000 26 H 4.256331 2.406531 1.514420 1.687648 1.091967 27 C 6.325998 4.384443 3.513020 2.084990 1.474008 28 H 7.146500 5.044532 4.503730 2.452326 2.115670 29 H 6.671576 4.760355 3.589643 2.959438 2.091874 30 H 6.321408 4.734858 3.607175 2.432492 2.103937 26 27 28 29 30 26 H 0.000000 27 C 2.146773 0.000000 28 H 3.047627 1.089061 0.000000 29 H 2.455961 1.088729 1.777847 0.000000 30 H 2.477393 1.088621 1.782164 1.775012 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9384268 0.6189921 0.4811557 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 841.3131189576 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 841.2919198245 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.86D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000579 0.001077 0.000638 Rot= 1.000000 -0.000209 0.000178 -0.000056 Ang= -0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13255212. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2082. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1909 878. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2082. Iteration 1 A^-1*A deviation from orthogonality is 1.35D-15 for 1743 748. Error on total polarization charges = 0.00569 SCF Done: E(RwB97XD) = -649.918110289 A.U. after 13 cycles NFock= 13 Conv=0.54D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 -0.000001276 0.000000248 0.000000946 2 8 0.000000129 -0.000001222 -0.000000355 3 1 -0.000000099 0.000001106 0.000000521 4 1 0.000000327 0.000000724 0.000000766 5 6 -0.000000191 0.000000256 0.000000790 6 1 -0.000000369 -0.000000193 0.000000336 7 1 -0.000000631 0.000000686 0.000000124 8 1 0.000000240 0.000000314 0.000000634 9 6 -0.000023866 -0.000009006 0.000018464 10 7 -0.000001176 0.000000449 -0.000000397 11 1 -0.000000186 -0.000000700 0.000000138 12 6 -0.000000055 0.000000874 -0.000000338 13 1 -0.000000611 0.000000219 -0.000000411 14 1 0.000000751 0.000000249 0.000000026 15 1 -0.000000078 0.000001005 -0.000000849 16 8 0.000005617 0.000003507 0.000000087 17 1 -0.000005397 -0.000003407 0.000000443 18 6 0.000210436 -0.000234153 0.000179786 19 1 -0.000241291 -0.000267526 -0.000260311 20 1 0.000165561 0.000412340 -0.000274977 21 1 -0.000138250 0.000090702 0.000329745 22 8 0.000021752 0.000005492 0.000016313 23 8 0.000005199 -0.000000905 -0.000007952 24 1 -0.000001296 -0.000000780 0.000003395 25 7 -0.000000305 0.000002782 -0.000000707 26 1 0.000000545 0.000001968 -0.000001252 27 6 -0.000001015 -0.000002552 -0.000001876 28 1 0.000003436 -0.000002297 0.000001810 29 1 0.000001329 0.000001226 -0.000003460 30 1 0.000000771 -0.000001405 -0.000001441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412340 RMS 0.000090685 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: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09840 NET REACTION COORDINATE UP TO THIS POINT = 5.38363 # 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 6 0 -1.338011 -1.219547 -0.300094 2 8 0 -1.630243 -0.007399 -1.073978 3 1 0 -0.346100 1.195958 -0.986642 4 1 0 -1.877739 -0.296031 -1.956249 5 6 0 -2.626874 -2.010828 -0.147437 6 1 0 -2.970550 -2.337097 -1.130910 7 1 0 -2.437185 -2.889957 0.468762 8 1 0 -3.407203 -1.404800 0.313154 9 6 0 2.494241 -0.394947 -0.152344 10 7 0 -0.795392 -0.819149 0.963289 11 1 0 0.154668 -0.476655 0.860541 12 6 0 -1.585562 0.092562 1.775331 13 1 0 -0.975607 0.415442 2.620537 14 1 0 -1.932478 0.984850 1.234747 15 1 0 -2.464254 -0.413755 2.182513 16 8 0 -0.446219 -1.990611 -1.010349 17 1 0 0.401121 -1.505047 -1.110429 18 6 0 3.731812 -1.183402 0.227015 19 1 0 4.353406 -0.629157 0.930094 20 1 0 3.408942 -2.112170 0.707453 21 1 0 4.299172 -1.449361 -0.665187 22 8 0 1.908812 -0.666050 -1.224384 23 8 0 2.091734 0.489048 0.666347 24 1 0 0.934915 1.977119 -1.685506 25 7 0 0.436577 1.855086 -0.808044 26 1 0 1.120633 1.329296 -0.139224 27 6 0 -0.038323 3.133614 -0.249018 28 1 0 -0.731005 3.614490 -0.938245 29 1 0 -0.545899 2.931474 0.692709 30 1 0 0.812612 3.787025 -0.064454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.467515 0.000000 3 H 2.699981 1.762021 0.000000 4 H 1.971557 0.960710 2.347783 0.000000 5 C 1.520065 2.421875 4.023639 2.602601 0.000000 6 H 2.145778 2.688338 4.403525 2.457920 1.091689 7 H 2.142334 3.367543 4.815136 3.594734 1.090207 8 H 2.166090 2.652254 4.221819 2.952764 1.090104 9 C 3.922748 4.243934 3.360739 4.730547 5.370001 10 N 1.432092 2.346566 2.839850 3.157345 2.451150 11 H 2.031514 2.673663 2.541749 3.478162 3.332668 12 C 2.467853 2.851412 3.222149 3.763118 3.034076 13 H 3.366691 3.775816 3.743958 4.718792 4.034247 14 H 2.751089 2.531030 2.737833 3.438910 3.371455 15 H 2.842720 3.386064 4.137788 4.181770 2.829444 16 O 1.376334 2.310648 3.188230 2.411551 2.345268 17 H 1.939776 2.524028 2.805189 2.714836 3.217440 18 C 5.097279 5.641561 4.874802 6.084500 6.423219 19 H 5.852704 6.340894 5.393540 6.875254 7.196832 20 H 4.934115 5.744297 5.283371 6.192146 6.096899 21 H 5.653665 6.115908 5.355334 6.414924 6.968028 22 O 3.420896 3.602965 2.933978 3.874340 4.851875 23 O 3.951766 4.138636 3.029048 4.821937 5.401563 24 H 4.159835 3.300351 1.655181 3.626504 5.563786 25 N 3.586159 2.794873 1.038715 3.361805 4.976587 26 H 3.545054 3.198099 1.699177 3.864389 5.019991 27 C 4.543326 3.616730 2.096027 4.249771 5.759879 28 H 4.913615 3.734318 2.449447 4.200417 5.988648 29 H 4.340975 3.596381 2.423252 4.382643 5.427951 30 H 5.454032 4.624320 2.984405 5.242921 6.741814 6 7 8 9 10 6 H 0.000000 7 H 1.774566 0.000000 8 H 1.773461 1.780686 0.000000 9 C 5.881623 5.561458 6.005292 0.000000 10 N 3.379519 2.688547 2.754490 3.499468 0.000000 11 H 4.146578 3.563035 3.721291 2.550729 1.015122 12 C 4.033321 3.365680 2.774604 4.538545 1.454303 13 H 5.062571 4.206187 3.814440 4.515025 2.074407 14 H 4.208238 3.981908 2.955432 4.839804 2.149666 15 H 3.864499 3.011520 2.316425 5.480747 2.106169 16 O 2.550850 2.638283 3.295794 3.453784 2.321528 17 H 3.472880 3.530978 4.066936 2.555661 2.490463 18 C 6.935174 6.405255 7.142967 1.515638 4.601126 19 H 7.797765 7.171901 7.823636 2.164029 5.152409 20 H 6.642898 5.902468 6.864086 2.127154 4.406108 21 H 7.338517 6.981379 7.768355 2.152341 5.385507 22 O 5.158422 5.167223 5.582991 1.251198 3.481677 23 O 6.069922 5.654010 5.826638 1.270320 3.183560 24 H 5.845742 6.300822 5.855425 3.226264 4.222463 25 N 5.411761 5.692466 5.163195 3.118745 3.436117 26 H 5.582443 5.552460 5.308599 2.204537 3.082613 27 C 6.269320 6.523279 5.680017 4.344418 4.203235 28 H 6.361924 6.870121 5.824200 5.205328 4.824638 29 H 6.079668 6.125045 5.209068 4.584936 3.768638 30 H 7.276986 7.444971 6.701080 4.508269 4.985857 11 12 13 14 15 11 H 0.000000 12 C 2.046765 0.000000 13 H 2.273971 1.091178 0.000000 14 H 2.575306 1.099436 1.777707 0.000000 15 H 2.934334 1.092819 1.759403 1.771198 0.000000 16 O 2.480596 3.660290 4.387787 4.012828 4.093080 17 H 2.236751 3.850568 4.416307 4.140667 4.499418 18 C 3.700920 5.683294 5.517703 6.148254 6.542749 19 H 4.202082 6.042073 5.687457 6.496935 6.935087 20 H 3.645360 5.562938 5.410451 6.196800 6.289264 21 H 4.522269 6.554674 6.488202 6.954753 7.411194 22 O 2.731265 4.667380 4.926756 4.850599 5.549262 23 O 2.173136 3.861289 3.637700 4.094286 4.885779 24 H 3.621070 4.677794 4.962957 4.211225 5.677340 25 N 2.881087 3.724159 3.977689 3.246956 4.744037 26 H 2.279052 3.538153 3.584081 3.365699 4.613036 27 C 3.781853 3.967360 4.062181 3.225922 4.937744 28 H 4.556042 4.527444 4.791521 3.616689 5.382383 29 H 3.483433 3.211291 3.198686 2.450663 4.134024 30 H 4.412196 4.773375 4.666313 4.132266 5.782150 16 17 18 19 20 16 O 0.000000 17 H 0.981720 0.000000 18 C 4.431546 3.603570 0.000000 19 H 5.353062 4.533374 1.089902 0.000000 20 H 4.222309 3.566551 1.094383 1.772260 0.000000 21 H 4.788614 3.923792 1.090255 1.794603 1.765209 22 O 2.710432 1.729171 2.386953 3.258708 2.841417 23 O 3.924440 3.160937 2.383266 2.536750 2.916000 24 H 4.255144 3.569471 4.633495 5.031910 5.345030 25 N 3.950904 3.373897 4.600254 4.953194 5.183706 26 H 3.773019 3.081304 3.642257 3.928078 4.218638 27 C 5.196508 4.738387 5.751275 5.902206 6.349545 28 H 5.612795 5.246047 6.655399 6.881167 7.255489 29 H 5.209344 4.881687 5.953813 6.061158 6.409316 30 H 5.988360 5.410121 5.771641 5.747087 6.491323 21 22 23 24 25 21 H 0.000000 22 O 2.576839 0.000000 23 O 3.225398 2.223191 0.000000 24 H 4.909180 2.854375 3.013935 0.000000 25 N 5.085216 2.949058 2.603735 1.016451 0.000000 26 H 4.254489 2.404206 1.515915 1.686759 1.091654 27 C 6.323822 4.379512 3.516926 2.085226 1.474000 28 H 7.142817 5.037215 4.506769 2.452482 2.115586 29 H 6.671605 4.758470 3.594892 2.959647 2.091920 30 H 6.319551 4.730431 3.612046 2.432803 2.103977 26 27 28 29 30 26 H 0.000000 27 C 2.147277 0.000000 28 H 3.047804 1.089075 0.000000 29 H 2.456912 1.088735 1.777860 0.000000 30 H 2.478084 1.088623 1.782143 1.775054 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9371343 0.6201657 0.4816139 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 841.4408677306 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 841.4196639417 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.86D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000866 0.001569 0.000626 Rot= 1.000000 -0.000408 0.000169 -0.000068 Ang= -0.05 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13255212. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 2085. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1344 981. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 2085. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2102 1584. Error on total polarization charges = 0.00569 SCF Done: E(RwB97XD) = -649.918114305 A.U. after 13 cycles NFock= 13 Conv=0.97D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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= 2.2705, EpsInf= 2.2374) 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2845792815. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 1.25D-01 6.21D-02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 1.43D-02 3.91D-02. 87 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 3.39D-04 3.16D-03. 87 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 3.18D-06 2.34D-04. 87 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 2.26D-08 2.08D-05. 87 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.33D-10 1.20D-06. 81 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 5.77D-13 7.62D-08. 14 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 2.66D-15 6.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 617 with 93 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. D2PCM: C-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 6 -0.000003838 0.000000357 0.000000958 2 8 -0.000001096 -0.000002061 -0.000001460 3 1 0.000000572 0.000003659 0.000000856 4 1 -0.000001302 0.000002379 0.000001443 5 6 -0.000002067 0.000002245 0.000001384 6 1 -0.000002870 0.000001388 0.000000399 7 1 -0.000003358 0.000002591 -0.000000489 8 1 -0.000000222 0.000001201 0.000000194 9 6 -0.000019438 -0.000015297 0.000016024 10 7 -0.000002443 0.000000274 -0.000001372 11 1 -0.000001642 -0.000001879 -0.000000753 12 6 -0.000000436 0.000000500 0.000000359 13 1 -0.000001129 -0.000000810 -0.000002052 14 1 0.000000578 -0.000000449 0.000001010 15 1 0.000001339 0.000001274 -0.000000968 16 8 0.000012653 0.000010332 -0.000001314 17 1 -0.000014924 -0.000009750 0.000000981 18 6 0.000027595 -0.000029242 0.000173554 19 1 -0.000149599 -0.000121228 -0.000142251 20 1 0.000053634 0.000182333 -0.000141179 21 1 0.000028871 0.000003313 0.000042059 22 8 0.000063091 0.000000339 0.000076100 23 8 0.000009541 -0.000019414 -0.000022448 24 1 -0.000003460 -0.000000638 0.000006704 25 7 -0.000001760 0.000007832 -0.000001367 26 1 -0.000001080 0.000002461 -0.000004861 27 6 -0.000001175 -0.000007037 -0.000003973 28 1 0.000009236 -0.000006667 0.000009126 29 1 0.000003771 -0.000001317 -0.000005350 30 1 0.000000959 -0.000006688 -0.000001315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182333 RMS 0.000042237 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 40 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09795 NET REACTION COORDINATE UP TO THIS POINT = 5.48159 # 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 6 0 -1.339167 -1.218835 -0.300463 2 8 0 -1.630731 -0.006352 -1.074162 3 1 0 -0.345942 1.195918 -0.986752 4 1 0 -1.878543 -0.294692 -1.956438 5 6 0 -2.628514 -2.009394 -0.148133 6 1 0 -2.972314 -2.335260 -1.131698 7 1 0 -2.439444 -2.888751 0.467925 8 1 0 -3.408515 -1.402972 0.312497 9 6 0 2.494371 -0.396246 -0.150678 10 7 0 -0.796521 -0.818971 0.963050 11 1 0 0.153808 -0.477168 0.860555 12 6 0 -1.586211 0.093047 1.775191 13 1 0 -0.976084 0.415490 2.620436 14 1 0 -1.932649 0.985588 1.234725 15 1 0 -2.465174 -0.412849 2.182307 16 8 0 -0.447640 -1.990157 -1.010738 17 1 0 0.400251 -1.505340 -1.109931 18 6 0 3.733007 -1.183454 0.227369 19 1 0 4.340931 -0.641221 0.951314 20 1 0 3.411141 -2.126756 0.679479 21 1 0 4.314459 -1.423636 -0.663673 22 8 0 1.909189 -0.668390 -1.222565 23 8 0 2.091227 0.487768 0.667560 24 1 0 0.935786 1.976440 -1.685206 25 7 0 0.437277 1.854343 -0.807865 26 1 0 1.120750 1.327933 -0.139038 27 6 0 -0.036563 3.132947 -0.248168 28 1 0 -0.728875 3.614751 -0.937084 29 1 0 -0.544242 2.930692 0.693469 30 1 0 0.814933 3.785527 -0.063286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.467561 0.000000 3 H 2.699726 1.761754 0.000000 4 H 1.971603 0.960708 2.347568 0.000000 5 C 1.520067 2.421834 4.023362 2.602427 0.000000 6 H 2.145816 2.688302 4.403188 2.457732 1.091690 7 H 2.142347 3.367532 4.814910 3.594619 1.090204 8 H 2.166063 2.652148 4.221567 2.952484 1.090106 9 C 3.923660 4.245152 3.361753 4.732173 5.370867 10 N 1.432069 2.346591 2.839811 3.157380 2.451129 11 H 2.031504 2.673832 2.541949 3.478390 3.332640 12 C 2.467875 2.851435 3.222254 3.763091 3.034112 13 H 3.366674 3.775787 3.744055 4.718746 4.034298 14 H 2.751091 2.531019 2.738035 3.438832 3.371416 15 H 2.842825 3.386167 4.137899 4.181783 2.829592 16 O 1.376318 2.310673 3.187788 2.411728 2.345351 17 H 1.939819 2.524507 2.805133 2.715722 3.217537 18 C 5.099687 5.643514 4.875790 6.086740 6.425896 19 H 5.845007 6.337694 5.394253 6.874370 7.187062 20 H 4.934575 5.743853 5.285088 6.187509 6.097225 21 H 5.668981 6.125560 5.355911 6.426432 6.986685 22 O 3.421269 3.604352 2.935450 3.876227 4.852159 23 O 3.951856 4.138928 3.029524 4.822518 5.401586 24 H 4.159653 3.300280 1.655258 3.626577 5.563606 25 N 3.585755 2.794595 1.038729 3.361636 4.976223 26 H 3.544471 3.197721 1.699185 3.864144 5.019444 27 C 4.542854 3.616468 2.096021 4.249681 5.759505 28 H 4.913379 3.734237 2.449461 4.200544 5.988496 29 H 4.340320 3.595999 2.423202 4.382404 5.427425 30 H 5.453443 4.624012 2.984375 5.242807 6.741338 6 7 8 9 10 6 H 0.000000 7 H 1.774570 0.000000 8 H 1.773453 1.780674 0.000000 9 C 5.882757 5.562174 6.006005 0.000000 10 N 3.379523 2.688556 2.754413 3.499865 0.000000 11 H 4.146592 3.562983 3.721240 2.550956 1.015116 12 C 4.033357 3.365720 2.774588 4.538671 1.454291 13 H 5.062615 4.206273 3.814460 4.514648 2.074383 14 H 4.208194 3.981875 2.955318 4.840177 2.149658 15 H 3.864646 3.011621 2.316555 5.480893 2.106164 16 O 2.551021 2.638408 3.295834 3.454807 2.321472 17 H 3.473246 3.530909 4.066999 2.556481 2.490103 18 C 6.937944 6.408202 7.145403 1.515531 4.603336 19 H 7.790524 7.159507 7.812956 2.164297 5.140540 20 H 6.638700 5.903790 6.867769 2.127038 4.415329 21 H 7.358476 7.003019 7.784450 2.152072 5.397588 22 O 5.159049 5.167046 5.583369 1.251176 3.481444 23 O 6.070113 5.654000 5.826503 1.270243 3.183390 24 H 5.845544 6.300654 5.855271 3.227012 4.222378 25 N 5.411373 5.692109 5.162890 3.119083 3.435842 26 H 5.581893 5.551919 5.308104 2.204488 3.082162 27 C 6.269015 6.522843 5.679698 4.344001 4.202647 28 H 6.361881 6.869908 5.824042 5.205368 4.824208 29 H 6.079229 6.124425 5.208631 4.584133 3.767797 30 H 7.276591 7.444403 6.700690 4.507258 4.985133 11 12 13 14 15 11 H 0.000000 12 C 2.046795 0.000000 13 H 2.273912 1.091175 0.000000 14 H 2.575454 1.099433 1.777702 0.000000 15 H 2.934320 1.092817 1.759401 1.771192 0.000000 16 O 2.480447 3.660258 4.387689 4.012782 4.093151 17 H 2.236221 3.850299 4.415826 4.140598 4.499225 18 C 3.702760 5.685006 5.518961 6.149730 6.544698 19 H 4.191319 6.029008 5.672147 6.487268 6.920301 20 H 3.655700 5.576884 5.429371 6.208951 6.302939 21 H 4.531014 6.562491 6.492888 6.959499 7.421908 22 O 2.730808 4.667349 4.926281 4.851148 5.549190 23 O 2.173002 3.860855 3.636942 4.094030 4.885321 24 H 3.621129 4.677819 4.962899 4.211378 5.677402 25 N 2.880958 3.724090 3.977579 3.247069 4.743998 26 H 2.278717 3.537917 3.583847 3.365661 4.612788 27 C 3.781327 3.966911 4.061546 3.225719 4.937411 28 H 4.555703 4.527015 4.790859 3.616396 5.382090 29 H 3.482628 3.210616 3.197801 2.450319 4.133507 30 H 4.411477 4.772829 4.665539 4.132033 5.781708 16 17 18 19 20 16 O 0.000000 17 H 0.981736 0.000000 18 C 4.434128 3.605447 0.000000 19 H 5.347868 4.530385 1.089809 0.000000 20 H 4.214936 3.557190 1.094449 1.773476 0.000000 21 H 4.808221 3.940412 1.090747 1.794730 1.764771 22 O 2.710458 1.729181 2.386192 3.261879 2.828508 23 O 3.924620 3.160910 2.383735 2.533042 2.928830 24 H 4.254723 3.569388 4.633284 5.039683 5.343719 25 N 3.950243 3.373438 4.600191 4.955912 5.187022 26 H 3.772192 3.080452 3.642143 3.928868 4.225013 27 C 5.195835 4.737842 5.750402 5.903013 6.357017 28 H 5.612443 5.245964 6.654857 6.883479 7.260710 29 H 5.208494 4.880850 5.953008 6.057225 6.420516 30 H 5.987511 5.409316 5.769784 5.749624 6.499776 21 22 23 24 25 21 H 0.000000 22 O 2.582262 0.000000 23 O 3.220000 2.223153 0.000000 24 H 4.900967 2.855989 3.014415 0.000000 25 N 5.079220 2.950031 2.603835 1.016438 0.000000 26 H 4.248076 2.404365 1.516016 1.686833 1.091591 27 C 6.313992 4.380133 3.516110 2.085198 1.473979 28 H 7.134095 5.038470 4.506205 2.452519 2.115572 29 H 6.664006 4.758560 3.593640 2.959591 2.091868 30 H 6.304167 4.730613 3.610856 2.432699 2.103923 26 27 28 29 30 26 H 0.000000 27 C 2.146942 0.000000 28 H 3.047544 1.089053 0.000000 29 H 2.456441 1.088726 1.777844 0.000000 30 H 2.477707 1.088617 1.782142 1.775043 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9374556 0.6199102 0.4815128 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 841.4200568572 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 841.3988538956 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.86D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000286 -0.000251 0.000506 Rot= 1.000000 -0.000172 0.000145 0.000205 Ang= -0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13217403. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2099. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2088 52. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 2099. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2099 1583. Error on total polarization charges = 0.00569 SCF Done: E(RwB97XD) = -649.918118091 A.U. after 13 cycles NFock= 13 Conv=0.49D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 -0.000000658 0.000000357 -0.000000031 2 8 0.000000193 0.000000253 0.000000063 3 1 0.000000239 0.000000208 0.000000319 4 1 0.000000346 0.000001205 -0.000000316 5 6 -0.000000550 0.000000606 -0.000000316 6 1 -0.000000560 0.000000465 -0.000000736 7 1 -0.000001069 0.000000598 -0.000000796 8 1 -0.000000317 0.000000843 -0.000000251 9 6 -0.000012115 -0.000007931 -0.000000078 10 7 -0.000000417 0.000000550 0.000000024 11 1 -0.000000523 -0.000000771 0.000000282 12 6 -0.000000338 0.000000531 -0.000000317 13 1 -0.000000682 0.000000028 0.000000118 14 1 0.000000202 0.000000344 -0.000000201 15 1 -0.000000838 0.000000487 -0.000000644 16 8 0.000000707 0.000000790 -0.000000111 17 1 -0.000001192 -0.000000509 0.000000499 18 6 0.000133896 -0.000167850 0.000056970 19 1 -0.000121041 -0.000145132 -0.000145309 20 1 0.000109936 0.000246197 -0.000139308 21 1 -0.000116284 0.000065798 0.000227006 22 8 0.000001840 0.000003642 -0.000000781 23 8 0.000004300 0.000000322 0.000000253 24 1 0.000001070 -0.000000174 0.000000809 25 7 0.000000078 -0.000001112 0.000001322 26 1 0.000000360 0.000000475 0.000000207 27 6 0.000000686 -0.000000528 0.000000506 28 1 0.000001562 0.000000126 0.000000304 29 1 0.000000405 0.000000746 -0.000000016 30 1 0.000000764 -0.000000563 0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246197 RMS 0.000054562 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: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09883 NET REACTION COORDINATE UP TO THIS POINT = 5.58042 # 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 6 0 -1.339936 -1.217721 -0.302173 2 8 0 -1.630092 -0.004109 -1.074631 3 1 0 -0.344887 1.197195 -0.983730 4 1 0 -1.876957 -0.291176 -1.957587 5 6 0 -2.629815 -2.007890 -0.152307 6 1 0 -2.972902 -2.332053 -1.136687 7 1 0 -2.441745 -2.888289 0.462566 8 1 0 -3.409929 -1.401796 0.308570 9 6 0 2.493827 -0.397569 -0.148660 10 7 0 -0.798537 -0.819745 0.962478 11 1 0 0.152426 -0.479205 0.861652 12 6 0 -1.588115 0.092523 1.774429 13 1 0 -0.978908 0.412901 2.621124 14 1 0 -1.932214 0.986321 1.234532 15 1 0 -2.468603 -0.412452 2.179400 16 8 0 -0.447912 -1.988510 -1.012408 17 1 0 0.400060 -1.503592 -1.110662 18 6 0 3.732560 -1.186175 0.226209 19 1 0 4.329792 -0.656925 0.968674 20 1 0 3.411221 -2.142095 0.652127 21 1 0 4.325025 -1.402730 -0.664082 22 8 0 1.909010 -0.666509 -1.221669 23 8 0 2.090628 0.484205 0.671819 24 1 0 0.938869 1.975849 -1.680290 25 7 0 0.438969 1.854563 -0.803614 26 1 0 1.120810 1.327113 -0.134327 27 6 0 -0.033733 3.133820 -0.244469 28 1 0 -0.724388 3.616652 -0.934326 29 1 0 -0.542996 2.932261 0.696462 30 1 0 0.818472 3.785138 -0.058420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.467561 0.000000 3 H 2.699345 1.761575 0.000000 4 H 1.971617 0.960709 2.347527 0.000000 5 C 1.520071 2.421831 4.023025 2.602487 0.000000 6 H 2.145863 2.688180 4.402891 2.457672 1.091693 7 H 2.142337 3.367529 4.814537 3.594597 1.090203 8 H 2.166047 2.652280 4.221288 2.952786 1.090108 9 C 3.923513 4.244872 3.361386 4.731521 5.370741 10 N 1.432076 2.346605 2.839291 3.157397 2.451125 11 H 2.031512 2.674375 2.542258 3.478773 3.332545 12 C 2.467916 2.851007 3.220770 3.762792 3.034664 13 H 3.366740 3.775783 3.743270 4.718772 4.034556 14 H 2.751375 2.530704 2.735829 3.438703 3.372725 15 H 2.842632 3.385050 4.136003 4.180839 2.829889 16 O 1.376320 2.310686 3.187499 2.411737 2.345390 17 H 1.939836 2.524136 2.804516 2.715150 3.217593 18 C 5.100039 5.643359 4.875447 6.085776 6.426376 19 H 5.837410 6.334152 5.394652 6.871718 7.177593 20 H 4.933422 5.741734 5.285379 6.180723 6.095838 21 H 5.679524 6.130914 5.354425 6.432207 6.999853 22 O 3.421251 3.603558 2.934290 3.875048 4.852192 23 O 3.951453 4.139117 3.030005 4.822522 5.401139 24 H 4.158251 3.299487 1.655152 3.625627 5.562411 25 N 3.585370 2.794482 1.038752 3.361453 4.975961 26 H 3.543956 3.197465 1.699009 3.863903 5.018940 27 C 4.543722 3.617199 2.096149 4.250040 5.760670 28 H 4.914232 3.734956 2.449537 4.200785 5.989798 29 H 4.342204 3.597334 2.423375 4.383374 5.429578 30 H 5.454058 4.624559 2.984469 5.242949 6.742305 6 7 8 9 10 6 H 0.000000 7 H 1.774582 0.000000 8 H 1.773454 1.780662 0.000000 9 C 5.882479 5.562118 6.005986 0.000000 10 N 3.379561 2.688665 2.754223 3.500361 0.000000 11 H 4.146575 3.562679 3.721216 2.551383 1.015118 12 C 4.033708 3.366735 2.775020 4.538801 1.454280 13 H 5.062798 4.206794 3.814563 4.515357 2.074381 14 H 4.209195 3.983486 2.957051 4.839237 2.149678 15 H 3.864663 3.012974 2.316225 5.481405 2.106160 16 O 2.551283 2.638281 3.295870 3.454125 2.321449 17 H 3.473313 3.531047 4.067013 2.555894 2.490420 18 C 6.937849 6.408986 7.146217 1.515548 4.605128 19 H 7.782541 7.147646 7.803451 2.164825 5.130917 20 H 6.632720 5.903385 6.869801 2.127497 4.423459 21 H 7.372024 7.018932 7.795868 2.151580 5.407075 22 O 5.158907 5.167400 5.583313 1.251275 3.482067 23 O 6.069707 5.653310 5.826240 1.270150 3.183087 24 H 5.844269 6.299224 5.854578 3.224423 4.221155 25 N 5.411059 5.691782 5.162833 3.118253 3.435466 26 H 5.581460 5.551369 5.307607 2.204521 3.081538 27 C 6.269811 6.524126 5.681229 4.343783 4.203846 28 H 6.362692 6.871308 5.825953 5.204627 4.825451 29 H 6.080943 6.126888 5.210932 4.585225 3.770095 30 H 7.277170 7.445474 6.702115 4.506661 4.986171 11 12 13 14 15 11 H 0.000000 12 C 2.046831 0.000000 13 H 2.274095 1.091177 0.000000 14 H 2.575370 1.099441 1.777706 0.000000 15 H 2.934401 1.092822 1.759409 1.771173 0.000000 16 O 2.480022 3.660222 4.387628 4.012669 4.093262 17 H 2.236228 3.850217 4.415962 4.139941 4.499369 18 C 3.704181 5.686971 5.521828 6.150295 6.547368 19 H 4.182514 6.019347 5.661926 6.479480 6.909689 20 H 3.664539 5.589852 5.447769 6.219203 6.316373 21 H 4.537769 6.568664 6.497753 6.961706 7.430978 22 O 2.731464 4.667185 4.926687 4.849719 5.549352 23 O 2.172745 3.860352 3.636884 4.092924 4.885016 24 H 3.620394 4.676286 4.962140 4.209331 5.675566 25 N 2.881266 3.722924 3.977134 3.245057 4.742542 26 H 2.278712 3.536359 3.582890 3.363163 4.611215 27 C 3.783135 3.967562 4.063050 3.225434 4.937588 28 H 4.557454 4.528009 4.792705 3.616825 5.382494 29 H 3.485541 3.212227 3.200237 2.450740 4.134509 30 H 4.413023 4.773511 4.667174 4.131752 5.782081 16 17 18 19 20 16 O 0.000000 17 H 0.981761 0.000000 18 C 4.433312 3.604654 0.000000 19 H 5.340810 4.525845 1.089975 0.000000 20 H 4.205612 3.547140 1.094736 1.774740 0.000000 21 H 4.821348 3.951577 1.091114 1.795032 1.764682 22 O 2.710453 1.729150 2.385737 3.264641 2.818706 23 O 3.923662 3.160157 2.384257 2.530644 2.939695 24 H 4.252690 3.566694 4.630103 5.044490 5.339491 25 N 3.949603 3.372388 4.599387 4.958536 5.189098 26 H 3.771640 3.079871 3.642505 3.930724 4.230827 27 C 5.196108 4.737516 5.750553 5.906084 6.364501 28 H 5.612519 5.245224 6.654200 6.886916 7.265209 29 H 5.209919 4.881787 5.955084 6.058087 6.433264 30 H 5.987390 5.408600 5.769478 5.754669 6.508403 21 22 23 24 25 21 H 0.000000 22 O 2.586514 0.000000 23 O 3.215227 2.223156 0.000000 24 H 4.890146 2.851940 3.013962 0.000000 25 N 5.072559 2.948150 2.604373 1.016450 0.000000 26 H 4.242603 2.403768 1.516876 1.686405 1.091355 27 C 6.305167 4.378546 3.517521 2.085289 1.473970 28 H 7.124872 5.036151 4.507354 2.452574 2.115524 29 H 6.658893 4.758434 3.595769 2.959661 2.091869 30 H 6.291003 4.728592 3.612172 2.432793 2.103914 26 27 28 29 30 26 H 0.000000 27 C 2.146926 0.000000 28 H 3.047415 1.089051 0.000000 29 H 2.456615 1.088727 1.777853 0.000000 30 H 2.477712 1.088616 1.782138 1.775061 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9375491 0.6198986 0.4814880 Standard basis: 6-311G(d,p) (5D, 7F) 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 841.4276609856 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 841.4064571627 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 1.86D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000225 -0.000044 0.000949 Rot= 1.000000 -0.000788 0.000318 0.000327 Ang= -0.10 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 13255212. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 2087. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2100 990. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 2087. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2102 374. Error on total polarization charges = 0.00569 SCF Done: E(RwB97XD) = -649.918120024 A.U. after 12 cycles NFock= 12 Conv=0.96D-10 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-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 6 -0.000000273 0.000000288 0.000000004 2 8 0.000000104 -0.000000281 0.000000114 3 1 0.000000814 0.000000857 -0.000000061 4 1 0.000001023 0.000002277 0.000000439 5 6 0.000000260 0.000000192 -0.000000821 6 1 -0.000000130 0.000000089 -0.000000166 7 1 -0.000000705 0.000000990 -0.000001723 8 1 0.000000212 0.000000873 0.000000171 9 6 -0.000023886 -0.000017467 0.000001025 10 7 0.000001198 0.000001061 -0.000001600 11 1 -0.000001957 -0.000001814 -0.000000012 12 6 -0.000000768 0.000001297 0.000000603 13 1 -0.000001755 -0.000001183 -0.000001060 14 1 0.000001510 -0.000001832 0.000001422 15 1 0.000001537 0.000000950 -0.000001948 16 8 -0.000000449 -0.000000267 -0.000000238 17 1 -0.000000102 0.000000530 0.000000016 18 6 0.000213036 -0.000295483 0.000095797 19 1 -0.000185499 -0.000226460 -0.000264209 20 1 0.000179382 0.000440897 -0.000209092 21 1 -0.000199812 0.000084932 0.000378440 22 8 0.000004731 0.000009354 0.000001113 23 8 0.000008327 -0.000001629 -0.000004333 24 1 0.000000338 0.000000868 0.000001636 25 7 -0.000000609 -0.000002541 0.000000594 26 1 0.000000798 0.000001954 -0.000000265 27 6 0.000000210 -0.000000360 0.000002253 28 1 0.000001709 0.000000456 0.000001088 29 1 0.000000909 0.000001937 -0.000000590 30 1 -0.000000154 -0.000000485 0.000001403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440897 RMS 0.000091844 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: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09722 NET REACTION COORDINATE UP TO THIS POINT = 5.67763 # OF POINTS ALONG THE PATH = 136 # 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 -649.903056 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01506 -5.67763 2 -0.01506 -5.58042 3 -0.01506 -5.48159 4 -0.01505 -5.38363 5 -0.01505 -5.28523 6 -0.01504 -5.18725 7 -0.01504 -5.08808 8 -0.01503 -4.98878 9 -0.01502 -4.89034 10 -0.01501 -4.79145 11 -0.01500 -4.69279 12 -0.01499 -4.59326 13 -0.01498 -4.49409 14 -0.01496 -4.39481 15 -0.01495 -4.29533 16 -0.01494 -4.19570 17 -0.01492 -4.09582 18 -0.01490 -3.99604 19 -0.01488 -3.89621 20 -0.01485 -3.79635 21 -0.01482 -3.69648 22 -0.01478 -3.59654 23 -0.01475 -3.49664 24 -0.01470 -3.39674 25 -0.01466 -3.29684 26 -0.01460 -3.19694 27 -0.01455 -3.09698 28 -0.01449 -2.99707 29 -0.01442 -2.89717 30 -0.01435 -2.79727 31 -0.01427 -2.69739 32 -0.01418 -2.59744 33 -0.01409 -2.49757 34 -0.01400 -2.39771 35 -0.01389 -2.29784 36 -0.01377 -2.19797 37 -0.01365 -2.09805 38 -0.01350 -1.99816 39 -0.01335 -1.89826 40 -0.01317 -1.79834 41 -0.01298 -1.69842 42 -0.01277 -1.59850 43 -0.01253 -1.49859 44 -0.01226 -1.39869 45 -0.01194 -1.29879 46 -0.01156 -1.19887 47 -0.01112 -1.09893 48 -0.01060 -0.99904 49 -0.00999 -0.89914 50 -0.00927 -0.79927 51 -0.00838 -0.69944 52 -0.00730 -0.59957 53 -0.00595 -0.49970 54 -0.00438 -0.39976 55 -0.00276 -0.29981 56 -0.00134 -0.19990 57 -0.00036 -0.10000 58 0.00000 0.00000 59 -0.00038 0.10000 60 -0.00150 0.19993 61 -0.00319 0.29987 62 -0.00523 0.39983 63 -0.00742 0.49978 64 -0.00957 0.59973 65 -0.01164 0.69970 66 -0.01359 0.79965 67 -0.01538 0.89961 68 -0.01700 0.99957 69 -0.01848 1.09953 70 -0.01982 1.19950 71 -0.02102 1.29945 72 -0.02207 1.39940 73 -0.02300 1.49934 74 -0.02384 1.59928 75 -0.02462 1.69922 76 -0.02537 1.79910 77 -0.02618 1.89892 78 -0.02714 1.99869 79 -0.02826 2.09850 80 -0.02942 2.19843 81 -0.03049 2.29821 82 -0.03140 2.39803 83 -0.03217 2.49789 84 -0.03283 2.59777 85 -0.03340 2.69770 86 -0.03389 2.79762 87 -0.03433 2.89756 88 -0.03471 2.99748 89 -0.03504 3.09740 90 -0.03533 3.19733 91 -0.03558 3.29724 92 -0.03580 3.39715 93 -0.03599 3.49707 94 -0.03617 3.59699 95 -0.03633 3.69693 96 -0.03648 3.79684 97 -0.03661 3.89674 98 -0.03674 3.99660 99 -0.03686 4.09644 100 -0.03698 4.19638 101 -0.03708 4.29619 102 -0.03718 4.39599 103 -0.03728 4.49574 104 -0.03737 4.59552 105 -0.03746 4.69541 106 -0.03754 4.79514 107 -0.03761 4.89492 108 -0.03768 4.99464 109 -0.03775 5.09447 110 -0.03782 5.19438 111 -0.03788 5.29393 112 -0.03794 5.39379 113 -0.03799 5.49358 114 -0.03805 5.59348 115 -0.03810 5.69343 116 -0.03814 5.79329 117 -0.03819 5.89319 118 -0.03823 5.99308 119 -0.03827 6.09300 120 -0.03831 6.19295 121 -0.03835 6.29286 122 -0.03838 6.39278 123 -0.03842 6.49269 124 -0.03845 6.59256 125 -0.03847 6.69250 126 -0.03850 6.79235 127 -0.03852 6.89222 128 -0.03855 6.99209 129 -0.03856 7.09186 130 -0.03858 7.19175 131 -0.03859 7.29145 132 -0.03860 7.39109 133 -0.03860 7.49020 134 -0.03861 7.58704 135 -0.03861 7.68472 136 -0.03861 7.77792 137 -0.03862 7.87330 -------------------------------------------------------------------------- Total number of points: 136 Total number of gradient calculations: 137 Total number of Hessian calculations: 27 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 6 0 -1.339936 -1.217721 -0.302173 2 8 0 -1.630092 -0.004109 -1.074631 3 1 0 -0.344887 1.197195 -0.983730 4 1 0 -1.876957 -0.291176 -1.957587 5 6 0 -2.629815 -2.007890 -0.152307 6 1 0 -2.972902 -2.332053 -1.136687 7 1 0 -2.441745 -2.888289 0.462566 8 1 0 -3.409929 -1.401796 0.308570 9 6 0 2.493827 -0.397569 -0.148660 10 7 0 -0.798537 -0.819745 0.962478 11 1 0 0.152426 -0.479205 0.861652 12 6 0 -1.588115 0.092523 1.774429 13 1 0 -0.978908 0.412901 2.621124 14 1 0 -1.932214 0.986321 1.234532 15 1 0 -2.468603 -0.412452 2.179400 16 8 0 -0.447912 -1.988510 -1.012408 17 1 0 0.400060 -1.503592 -1.110662 18 6 0 3.732560 -1.186175 0.226209 19 1 0 4.329792 -0.656925 0.968674 20 1 0 3.411221 -2.142095 0.652127 21 1 0 4.325025 -1.402730 -0.664082 22 8 0 1.909010 -0.666509 -1.221669 23 8 0 2.090628 0.484205 0.671819 24 1 0 0.938869 1.975849 -1.680290 25 7 0 0.438969 1.854563 -0.803614 26 1 0 1.120810 1.327113 -0.134327 27 6 0 -0.033733 3.133820 -0.244469 28 1 0 -0.724388 3.616652 -0.934326 29 1 0 -0.542996 2.932261 0.696462 30 1 0 0.818472 3.785138 -0.058420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.467561 0.000000 3 H 2.699345 1.761575 0.000000 4 H 1.971617 0.960709 2.347527 0.000000 5 C 1.520071 2.421831 4.023025 2.602487 0.000000 6 H 2.145863 2.688180 4.402891 2.457672 1.091693 7 H 2.142337 3.367529 4.814537 3.594597 1.090203 8 H 2.166047 2.652280 4.221288 2.952786 1.090108 9 C 3.923513 4.244872 3.361386 4.731521 5.370741 10 N 1.432076 2.346605 2.839291 3.157397 2.451125 11 H 2.031512 2.674375 2.542258 3.478773 3.332545 12 C 2.467916 2.851007 3.220770 3.762792 3.034664 13 H 3.366740 3.775783 3.743270 4.718772 4.034556 14 H 2.751375 2.530704 2.735829 3.438703 3.372725 15 H 2.842632 3.385050 4.136003 4.180839 2.829889 16 O 1.376320 2.310686 3.187499 2.411737 2.345390 17 H 1.939836 2.524136 2.804516 2.715150 3.217593 18 C 5.100039 5.643359 4.875447 6.085776 6.426376 19 H 5.837410 6.334152 5.394652 6.871718 7.177593 20 H 4.933422 5.741734 5.285379 6.180723 6.095838 21 H 5.679524 6.130914 5.354425 6.432207 6.999853 22 O 3.421251 3.603558 2.934290 3.875048 4.852192 23 O 3.951453 4.139117 3.030005 4.822522 5.401139 24 H 4.158251 3.299487 1.655152 3.625627 5.562411 25 N 3.585370 2.794482 1.038752 3.361453 4.975961 26 H 3.543956 3.197465 1.699009 3.863903 5.018940 27 C 4.543722 3.617199 2.096149 4.250040 5.760670 28 H 4.914232 3.734956 2.449537 4.200785 5.989798 29 H 4.342204 3.597334 2.423375 4.383374 5.429578 30 H 5.454058 4.624559 2.984469 5.242949 6.742305 6 7 8 9 10 6 H 0.000000 7 H 1.774582 0.000000 8 H 1.773454 1.780662 0.000000 9 C 5.882479 5.562118 6.005986 0.000000 10 N 3.379561 2.688665 2.754223 3.500361 0.000000 11 H 4.146575 3.562679 3.721216 2.551383 1.015118 12 C 4.033708 3.366735 2.775020 4.538801 1.454280 13 H 5.062798 4.206794 3.814563 4.515357 2.074381 14 H 4.209195 3.983486 2.957051 4.839237 2.149678 15 H 3.864663 3.012974 2.316225 5.481405 2.106160 16 O 2.551283 2.638281 3.295870 3.454125 2.321449 17 H 3.473313 3.531047 4.067013 2.555894 2.490420 18 C 6.937849 6.408986 7.146217 1.515548 4.605128 19 H 7.782541 7.147646 7.803451 2.164825 5.130917 20 H 6.632720 5.903385 6.869801 2.127497 4.423459 21 H 7.372024 7.018932 7.795868 2.151580 5.407075 22 O 5.158907 5.167400 5.583313 1.251275 3.482067 23 O 6.069707 5.653310 5.826240 1.270150 3.183087 24 H 5.844269 6.299224 5.854578 3.224423 4.221155 25 N 5.411059 5.691782 5.162833 3.118253 3.435466 26 H 5.581460 5.551369 5.307607 2.204521 3.081538 27 C 6.269811 6.524126 5.681229 4.343783 4.203846 28 H 6.362692 6.871308 5.825953 5.204627 4.825451 29 H 6.080943 6.126888 5.210932 4.585225 3.770095 30 H 7.277170 7.445474 6.702115 4.506661 4.986171 11 12 13 14 15 11 H 0.000000 12 C 2.046831 0.000000 13 H 2.274095 1.091177 0.000000 14 H 2.575370 1.099441 1.777706 0.000000 15 H 2.934401 1.092822 1.759409 1.771173 0.000000 16 O 2.480022 3.660222 4.387628 4.012669 4.093262 17 H 2.236228 3.850217 4.415962 4.139941 4.499369 18 C 3.704181 5.686971 5.521828 6.150295 6.547368 19 H 4.182514 6.019347 5.661926 6.479480 6.909689 20 H 3.664539 5.589852 5.447769 6.219203 6.316373 21 H 4.537769 6.568664 6.497753 6.961706 7.430978 22 O 2.731464 4.667185 4.926687 4.849719 5.549352 23 O 2.172745 3.860352 3.636884 4.092924 4.885016 24 H 3.620394 4.676286 4.962140 4.209331 5.675566 25 N 2.881266 3.722924 3.977134 3.245057 4.742542 26 H 2.278712 3.536359 3.582890 3.363163 4.611215 27 C 3.783135 3.967562 4.063050 3.225434 4.937588 28 H 4.557454 4.528009 4.792705 3.616825 5.382494 29 H 3.485541 3.212227 3.200237 2.450740 4.134509 30 H 4.413023 4.773511 4.667174 4.131752 5.782081 16 17 18 19 20 16 O 0.000000 17 H 0.981761 0.000000 18 C 4.433312 3.604654 0.000000 19 H 5.340810 4.525845 1.089975 0.000000 20 H 4.205612 3.547140 1.094736 1.774740 0.000000 21 H 4.821348 3.951577 1.091114 1.795032 1.764682 22 O 2.710453 1.729150 2.385737 3.264641 2.818706 23 O 3.923662 3.160157 2.384257 2.530644 2.939695 24 H 4.252690 3.566694 4.630103 5.044490 5.339491 25 N 3.949603 3.372388 4.599387 4.958536 5.189098 26 H 3.771640 3.079871 3.642505 3.930724 4.230827 27 C 5.196108 4.737516 5.750553 5.906084 6.364501 28 H 5.612519 5.245224 6.654200 6.886916 7.265209 29 H 5.209919 4.881787 5.955084 6.058087 6.433264 30 H 5.987390 5.408600 5.769478 5.754669 6.508403 21 22 23 24 25 21 H 0.000000 22 O 2.586514 0.000000 23 O 3.215227 2.223156 0.000000 24 H 4.890146 2.851940 3.013962 0.000000 25 N 5.072559 2.948150 2.604373 1.016450 0.000000 26 H 4.242603 2.403768 1.516876 1.686405 1.091355 27 C 6.305167 4.378546 3.517521 2.085289 1.473970 28 H 7.124872 5.036151 4.507354 2.452574 2.115524 29 H 6.658893 4.758434 3.595769 2.959661 2.091869 30 H 6.291003 4.728592 3.612172 2.432793 2.103914 26 27 28 29 30 26 H 0.000000 27 C 2.146926 0.000000 28 H 3.047415 1.089051 0.000000 29 H 2.456615 1.088727 1.777853 0.000000 30 H 2.477712 1.088616 1.782138 1.775061 0.000000 Symmetry turned off by external request. Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9375491 0.6198986 0.4814880 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.25498 -19.22745 -19.19662 -19.18696 -14.50527 Alpha occ. eigenvalues -- -14.40967 -10.41066 -10.37727 -10.33957 -10.29840 Alpha occ. eigenvalues -- -10.26866 -10.26303 -1.17413 -1.14581 -1.09466 Alpha occ. eigenvalues -- -1.07041 -1.04605 -0.99466 -0.83821 -0.81959 Alpha occ. eigenvalues -- -0.81141 -0.77604 -0.68818 -0.65733 -0.64887 Alpha occ. eigenvalues -- -0.64285 -0.60064 -0.59422 -0.57573 -0.55749 Alpha occ. eigenvalues -- -0.53499 -0.52639 -0.52333 -0.52029 -0.51406 Alpha occ. eigenvalues -- -0.49738 -0.49570 -0.49101 -0.47798 -0.46946 Alpha occ. eigenvalues -- -0.46075 -0.45611 -0.44112 -0.41475 -0.39862 Alpha occ. eigenvalues -- -0.36619 -0.34873 -0.33918 -0.32722 -0.31610 Alpha virt. eigenvalues -- 0.09847 0.11286 0.13204 0.13523 0.14820 Alpha virt. eigenvalues -- 0.16011 0.16916 0.17617 0.18278 0.19643 Alpha virt. eigenvalues -- 0.19958 0.20881 0.21329 0.22029 0.22083 Alpha virt. eigenvalues -- 0.22320 0.24407 0.25617 0.26888 0.28806 Alpha virt. eigenvalues -- 0.29138 0.30420 0.31335 0.32073 0.34172 Alpha virt. eigenvalues -- 0.35246 0.36484 0.36576 0.38061 0.39328 Alpha virt. eigenvalues -- 0.40016 0.40867 0.41310 0.42964 0.43154 Alpha virt. eigenvalues -- 0.45292 0.46622 0.47423 0.48559 0.48884 Alpha virt. eigenvalues -- 0.52124 0.52859 0.54258 0.56825 0.58072 Alpha virt. eigenvalues -- 0.59213 0.59566 0.60521 0.62352 0.62983 Alpha virt. eigenvalues -- 0.63394 0.64848 0.65639 0.66506 0.66650 Alpha virt. eigenvalues -- 0.67510 0.67879 0.68473 0.69392 0.69743 Alpha virt. eigenvalues -- 0.70273 0.70576 0.72752 0.74355 0.74681 Alpha virt. eigenvalues -- 0.77385 0.78430 0.80003 0.81572 0.83729 Alpha virt. eigenvalues -- 0.84685 0.87114 0.89653 0.90276 0.91872 Alpha virt. eigenvalues -- 0.94020 0.94980 0.99077 1.01965 1.03543 Alpha virt. eigenvalues -- 1.05327 1.07495 1.07961 1.09602 1.10138 Alpha virt. eigenvalues -- 1.12800 1.14834 1.16257 1.20415 1.22239 Alpha virt. eigenvalues -- 1.22783 1.25944 1.26859 1.29220 1.29705 Alpha virt. eigenvalues -- 1.34873 1.35229 1.37471 1.39533 1.40238 Alpha virt. eigenvalues -- 1.41872 1.44878 1.48696 1.50048 1.50721 Alpha virt. eigenvalues -- 1.51494 1.53167 1.53576 1.54343 1.55002 Alpha virt. eigenvalues -- 1.55143 1.55871 1.57119 1.57493 1.59078 Alpha virt. eigenvalues -- 1.59219 1.60705 1.61237 1.61486 1.63164 Alpha virt. eigenvalues -- 1.63463 1.64964 1.65675 1.66449 1.67049 Alpha virt. eigenvalues -- 1.68685 1.70584 1.72298 1.74329 1.75761 Alpha virt. eigenvalues -- 1.77521 1.78954 1.81141 1.82980 1.83975 Alpha virt. eigenvalues -- 1.84838 1.87222 1.90040 1.90376 1.91382 Alpha virt. eigenvalues -- 1.91941 1.93455 1.95213 1.95492 1.98292 Alpha virt. eigenvalues -- 1.98899 2.02387 2.03453 2.04975 2.06746 Alpha virt. eigenvalues -- 2.10685 2.11896 2.12756 2.15805 2.17387 Alpha virt. eigenvalues -- 2.18483 2.22654 2.23724 2.25628 2.28215 Alpha virt. eigenvalues -- 2.29979 2.32505 2.35376 2.36930 2.39244 Alpha virt. eigenvalues -- 2.41437 2.43301 2.43895 2.46534 2.47078 Alpha virt. eigenvalues -- 2.47703 2.50056 2.50348 2.51443 2.53632 Alpha virt. eigenvalues -- 2.54771 2.55591 2.56914 2.58127 2.58882 Alpha virt. eigenvalues -- 2.60708 2.62188 2.62378 2.63490 2.65710 Alpha virt. eigenvalues -- 2.65847 2.67983 2.68533 2.69578 2.70799 Alpha virt. eigenvalues -- 2.71555 2.73774 2.75331 2.78458 2.81055 Alpha virt. eigenvalues -- 2.82168 2.83044 2.84790 2.85294 2.87384 Alpha virt. eigenvalues -- 2.91472 2.94161 2.95321 2.98514 3.01518 Alpha virt. eigenvalues -- 3.03140 3.04969 3.06969 3.10068 3.12115 Alpha virt. eigenvalues -- 3.13018 3.15259 3.18300 3.23544 3.23870 Alpha virt. eigenvalues -- 3.26018 3.28006 3.30456 3.35750 3.37300 Alpha virt. eigenvalues -- 3.41070 3.42321 3.44496 3.47060 3.53513 Alpha virt. eigenvalues -- 3.56846 3.62863 3.65267 3.75253 3.81583 Alpha virt. eigenvalues -- 3.85473 3.87097 3.87312 3.89183 3.90274 Alpha virt. eigenvalues -- 3.90616 3.92203 3.94308 3.95673 3.96334 Alpha virt. eigenvalues -- 4.08644 4.11987 4.15633 4.28928 4.31704 Alpha virt. eigenvalues -- 4.71946 4.81013 4.89646 4.91169 4.98196 Alpha virt. eigenvalues -- 5.04398 5.09019 5.10868 5.15812 5.21738 Alpha virt. eigenvalues -- 5.31942 5.42392 5.51634 5.66118 5.68146 Alpha virt. eigenvalues -- 5.89372 5.96458 23.75554 23.93154 23.98216 Alpha virt. eigenvalues -- 24.03393 24.06532 24.06700 35.66673 35.72137 Alpha virt. eigenvalues -- 50.04802 50.07881 50.10494 50.16695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.767212 0.172528 -0.004038 -0.022998 0.349609 -0.022769 2 O 0.172528 8.116514 0.066634 0.309345 -0.049407 -0.001265 3 H -0.004038 0.066634 0.391394 -0.003974 0.002502 -0.000174 4 H -0.022998 0.309345 -0.003974 0.426886 -0.004859 0.002500 5 C 0.349609 -0.049407 0.002502 -0.004859 4.934270 0.389917 6 H -0.022769 -0.001265 -0.000174 0.002500 0.389917 0.544660 7 H -0.038222 0.005862 -0.000239 -0.000351 0.394570 -0.016741 8 H -0.029172 0.002107 -0.000087 0.000173 0.399840 -0.023943 9 C 0.003683 -0.000542 0.000826 -0.000048 0.000047 -0.000003 10 N 0.345081 -0.072666 -0.001102 0.008019 -0.085098 0.006356 11 H -0.035472 0.003955 0.001822 -0.000928 0.005687 -0.000314 12 C -0.059640 -0.004641 0.000026 -0.000194 -0.009418 -0.000047 13 H 0.006703 -0.000127 -0.000216 0.000077 -0.000097 0.000025 14 H -0.016919 0.017596 -0.001835 -0.001145 -0.002211 0.000143 15 H -0.002769 -0.001826 0.000221 0.000048 0.003551 -0.000158 16 O 0.329111 -0.064873 0.000889 0.007808 -0.062740 0.002755 17 H -0.038624 0.008712 0.001879 0.000406 0.004176 -0.000026 18 C 0.000191 -0.000004 0.000142 0.000002 0.000001 0.000000 19 H -0.000018 0.000000 -0.000019 -0.000000 -0.000000 -0.000000 20 H -0.000012 0.000002 -0.000014 -0.000002 -0.000001 -0.000000 21 H -0.000024 0.000000 -0.000004 -0.000000 -0.000000 -0.000000 22 O 0.008097 -0.000726 0.002091 0.000055 0.000111 0.000005 23 O -0.000922 -0.000002 0.000723 0.000007 -0.000015 0.000001 24 H 0.000036 0.000221 -0.014198 0.000036 -0.000008 0.000001 25 N 0.001250 -0.034252 0.320334 0.001388 -0.000081 0.000010 26 H 0.002011 -0.001391 -0.010678 0.000237 0.000060 -0.000006 27 C 0.000155 0.001317 -0.028903 -0.000025 -0.000007 0.000001 28 H -0.000011 0.000272 -0.006266 0.000025 -0.000001 0.000000 29 H 0.000071 -0.000437 -0.004332 0.000023 -0.000000 -0.000000 30 H -0.000022 -0.000035 0.005143 -0.000007 -0.000000 0.000000 7 8 9 10 11 12 1 C -0.038222 -0.029172 0.003683 0.345081 -0.035472 -0.059640 2 O 0.005862 0.002107 -0.000542 -0.072666 0.003955 -0.004641 3 H -0.000239 -0.000087 0.000826 -0.001102 0.001822 0.000026 4 H -0.000351 0.000173 -0.000048 0.008019 -0.000928 -0.000194 5 C 0.394570 0.399840 0.000047 -0.085098 0.005687 -0.009418 6 H -0.016741 -0.023943 -0.000003 0.006356 -0.000314 -0.000047 7 H 0.530574 -0.020746 0.000004 0.005832 0.000153 0.000446 8 H -0.020746 0.550665 0.000002 -0.003827 -0.000453 0.000755 9 C 0.000004 0.000002 4.592720 -0.002449 -0.001237 0.000378 10 N 0.005832 -0.003827 -0.002449 6.707744 0.355775 0.306221 11 H 0.000153 -0.000453 -0.001237 0.355775 0.486781 -0.039764 12 C 0.000446 0.000755 0.000378 0.306221 -0.039764 4.816128 13 H -0.000116 0.000355 0.000015 -0.021575 -0.012878 0.408125 14 H 0.000718 -0.000293 0.000018 -0.047907 0.002868 0.397191 15 H -0.001261 -0.000435 -0.000013 -0.039020 0.005208 0.411967 16 O 0.003582 0.004246 0.001999 -0.052299 0.001553 0.003684 17 H -0.000367 -0.000333 -0.011374 0.002100 -0.001472 -0.000698 18 C -0.000000 0.000000 0.333076 -0.000301 0.000378 0.000002 19 H -0.000000 -0.000000 -0.033124 0.000025 -0.000047 -0.000001 20 H 0.000002 -0.000000 -0.020856 0.000248 -0.000675 0.000004 21 H -0.000000 -0.000000 -0.035626 -0.000003 0.000181 -0.000000 22 O 0.000005 0.000008 0.490104 -0.000955 -0.006945 0.000021 23 O -0.000001 -0.000000 0.421614 -0.010232 0.041394 -0.000296 24 H 0.000001 -0.000000 0.001154 -0.000237 0.000360 0.000007 25 N 0.000013 -0.000001 0.002831 0.000775 0.000327 0.000318 26 H -0.000009 0.000011 -0.034007 0.003939 -0.001562 -0.000404 27 C 0.000001 0.000005 0.000659 -0.000853 -0.000230 -0.000902 28 H 0.000000 0.000001 -0.000038 -0.000015 -0.000022 -0.000033 29 H -0.000001 -0.000006 0.000001 0.000090 0.000032 0.001487 30 H 0.000000 0.000000 0.000070 -0.000031 -0.000059 0.000026 13 14 15 16 17 18 1 C 0.006703 -0.016919 -0.002769 0.329111 -0.038624 0.000191 2 O -0.000127 0.017596 -0.001826 -0.064873 0.008712 -0.000004 3 H -0.000216 -0.001835 0.000221 0.000889 0.001879 0.000142 4 H 0.000077 -0.001145 0.000048 0.007808 0.000406 0.000002 5 C -0.000097 -0.002211 0.003551 -0.062740 0.004176 0.000001 6 H 0.000025 0.000143 -0.000158 0.002755 -0.000026 0.000000 7 H -0.000116 0.000718 -0.001261 0.003582 -0.000367 -0.000000 8 H 0.000355 -0.000293 -0.000435 0.004246 -0.000333 0.000000 9 C 0.000015 0.000018 -0.000013 0.001999 -0.011374 0.333076 10 N -0.021575 -0.047907 -0.039020 -0.052299 0.002100 -0.000301 11 H -0.012878 0.002868 0.005208 0.001553 -0.001472 0.000378 12 C 0.408125 0.397191 0.411967 0.003684 -0.000698 0.000002 13 H 0.539872 -0.032295 -0.021232 -0.000205 -0.000016 0.000011 14 H -0.032295 0.636821 -0.046446 0.000285 0.000050 -0.000004 15 H -0.021232 -0.046446 0.563078 -0.000087 -0.000010 -0.000000 16 O -0.000205 0.000285 -0.000087 7.934093 0.321393 -0.000290 17 H -0.000016 0.000050 -0.000010 0.321393 0.384139 0.000710 18 C 0.000011 -0.000004 -0.000000 -0.000290 0.000710 4.976673 19 H -0.000000 0.000000 0.000000 0.000000 0.000011 0.382540 20 H -0.000008 0.000002 0.000000 0.000316 -0.000127 0.389798 21 H -0.000000 0.000000 0.000000 0.000012 0.000057 0.394519 22 O 0.000022 -0.000030 -0.000004 -0.023516 0.064845 -0.084726 23 O 0.000792 -0.000132 -0.000025 0.000086 -0.000369 -0.078058 24 H 0.000003 0.000053 -0.000003 -0.000048 -0.000013 0.000204 25 N 0.000042 -0.000453 0.000018 -0.000167 -0.000753 -0.000507 26 H 0.000333 -0.002050 0.000145 -0.000591 0.001159 0.004559 27 C 0.000083 0.001355 -0.000005 0.000002 -0.000035 0.000027 28 H -0.000002 0.000199 -0.000006 0.000002 -0.000006 -0.000002 29 H 0.000396 0.000305 0.000039 -0.000009 0.000022 0.000003 30 H -0.000019 0.000240 -0.000005 0.000000 -0.000000 -0.000012 19 20 21 22 23 24 1 C -0.000018 -0.000012 -0.000024 0.008097 -0.000922 0.000036 2 O 0.000000 0.000002 0.000000 -0.000726 -0.000002 0.000221 3 H -0.000019 -0.000014 -0.000004 0.002091 0.000723 -0.014198 4 H -0.000000 -0.000002 -0.000000 0.000055 0.000007 0.000036 5 C -0.000000 -0.000001 -0.000000 0.000111 -0.000015 -0.000008 6 H -0.000000 -0.000000 -0.000000 0.000005 0.000001 0.000001 7 H -0.000000 0.000002 -0.000000 0.000005 -0.000001 0.000001 8 H -0.000000 -0.000000 -0.000000 0.000008 -0.000000 -0.000000 9 C -0.033124 -0.020856 -0.035626 0.490104 0.421614 0.001154 10 N 0.000025 0.000248 -0.000003 -0.000955 -0.010232 -0.000237 11 H -0.000047 -0.000675 0.000181 -0.006945 0.041394 0.000360 12 C -0.000001 0.000004 -0.000000 0.000021 -0.000296 0.000007 13 H -0.000000 -0.000008 -0.000000 0.000022 0.000792 0.000003 14 H 0.000000 0.000002 0.000000 -0.000030 -0.000132 0.000053 15 H 0.000000 0.000000 0.000000 -0.000004 -0.000025 -0.000003 16 O 0.000000 0.000316 0.000012 -0.023516 0.000086 -0.000048 17 H 0.000011 -0.000127 0.000057 0.064845 -0.000369 -0.000013 18 C 0.382540 0.389798 0.394519 -0.084726 -0.078058 0.000204 19 H 0.548367 -0.017917 -0.020991 0.004897 0.010296 -0.000055 20 H -0.017917 0.529160 -0.019001 0.000647 0.000026 -0.000000 21 H -0.020991 -0.019001 0.539735 0.007652 0.003520 0.000001 22 O 0.004897 0.000647 0.007652 8.151220 -0.098030 0.005910 23 O 0.010296 0.000026 0.003520 -0.098030 8.166464 0.000205 24 H -0.000055 -0.000000 0.000001 0.005910 0.000205 0.412932 25 N 0.000027 0.000007 0.000075 0.006937 -0.072633 0.363730 26 H 0.000111 -0.000117 -0.000701 -0.002628 0.132925 -0.013435 27 C -0.000007 -0.000001 -0.000001 0.000455 0.001767 -0.025625 28 H 0.000000 0.000000 0.000000 -0.000041 -0.000129 -0.004493 29 H -0.000000 -0.000001 -0.000000 -0.000024 0.000600 0.005608 30 H 0.000004 0.000001 -0.000001 -0.000053 0.000579 -0.004675 25 26 27 28 29 30 1 C 0.001250 0.002011 0.000155 -0.000011 0.000071 -0.000022 2 O -0.034252 -0.001391 0.001317 0.000272 -0.000437 -0.000035 3 H 0.320334 -0.010678 -0.028903 -0.006266 -0.004332 0.005143 4 H 0.001388 0.000237 -0.000025 0.000025 0.000023 -0.000007 5 C -0.000081 0.000060 -0.000007 -0.000001 -0.000000 -0.000000 6 H 0.000010 -0.000006 0.000001 0.000000 -0.000000 0.000000 7 H 0.000013 -0.000009 0.000001 0.000000 -0.000001 0.000000 8 H -0.000001 0.000011 0.000005 0.000001 -0.000006 0.000000 9 C 0.002831 -0.034007 0.000659 -0.000038 0.000001 0.000070 10 N 0.000775 0.003939 -0.000853 -0.000015 0.000090 -0.000031 11 H 0.000327 -0.001562 -0.000230 -0.000022 0.000032 -0.000059 12 C 0.000318 -0.000404 -0.000902 -0.000033 0.001487 0.000026 13 H 0.000042 0.000333 0.000083 -0.000002 0.000396 -0.000019 14 H -0.000453 -0.002050 0.001355 0.000199 0.000305 0.000240 15 H 0.000018 0.000145 -0.000005 -0.000006 0.000039 -0.000005 16 O -0.000167 -0.000591 0.000002 0.000002 -0.000009 0.000000 17 H -0.000753 0.001159 -0.000035 -0.000006 0.000022 -0.000000 18 C -0.000507 0.004559 0.000027 -0.000002 0.000003 -0.000012 19 H 0.000027 0.000111 -0.000007 0.000000 -0.000000 0.000004 20 H 0.000007 -0.000117 -0.000001 0.000000 -0.000001 0.000001 21 H 0.000075 -0.000701 -0.000001 0.000000 -0.000000 -0.000001 22 O 0.006937 -0.002628 0.000455 -0.000041 -0.000024 -0.000053 23 O -0.072633 0.132925 0.001767 -0.000129 0.000600 0.000579 24 H 0.363730 -0.013435 -0.025625 -0.004493 0.005608 -0.004675 25 N 6.338898 0.267936 0.267034 -0.022791 -0.026450 -0.023182 26 H 0.267936 0.376721 -0.027076 0.004603 -0.004599 -0.004777 27 C 0.267034 -0.027076 4.820948 0.409861 0.407735 0.408736 28 H -0.022791 0.004603 0.409861 0.510886 -0.021999 -0.022567 29 H -0.026450 -0.004599 0.407735 -0.021999 0.499350 -0.020302 30 H -0.023182 -0.004777 0.408736 -0.022567 -0.020302 0.502702 Mulliken charges: 1 1 C 0.285896 2 O -0.472871 3 H 0.281455 4 H 0.277496 5 C -0.270398 6 H 0.119073 7 H 0.136294 8 H 0.121130 9 C 0.290118 10 N -0.403636 11 H 0.195587 12 C -0.230748 13 H 0.131930 14 H 0.093872 15 H 0.129028 16 O -0.406990 17 H 0.264564 18 C -0.318935 19 H 0.125899 20 H 0.138519 21 H 0.130601 22 O -0.525402 23 O -0.520156 24 H 0.272329 25 N -0.390679 26 H 0.309278 27 C -0.236470 28 H 0.152573 29 H 0.162400 30 H 0.158244 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.285896 2 O -0.195375 5 C 0.106099 9 C 0.290118 10 N -0.208049 12 C 0.124082 16 O -0.142426 18 C 0.076083 22 O -0.525402 23 O -0.520156 25 N 0.472382 27 C 0.236747 APT charges: 1 1 C 0.088163 2 O -0.829228 3 H 0.202585 4 H 0.703620 5 C -1.279253 6 H 0.531322 7 H 0.444065 8 H 0.402172 9 C 0.225031 10 N -0.248706 11 H 0.139976 12 C -1.115255 13 H 0.379569 14 H 0.212471 15 H 0.581142 16 O -0.230722 17 H 0.159960 18 C -1.297567 19 H 0.516632 20 H 0.309755 21 H 0.606883 22 O -0.528853 23 O -0.491234 24 H 0.679971 25 N -0.576826 26 H 0.226994 27 C -1.217835 28 H 0.578002 29 H 0.202796 30 H 0.624369 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.088163 2 O -0.125608 5 C 0.098307 9 C 0.225031 10 N -0.108730 12 C 0.057927 16 O -0.070762 18 C 0.135703 22 O -0.528853 23 O -0.491234 25 N 0.532725 27 C 0.187332 Electronic spatial extent (au): = 2673.4874 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9683 Y= 6.6247 Z= -1.5582 Tot= 7.4246 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.9322 YY= -66.8998 ZZ= -73.6644 XY= 1.3486 XZ= 1.1707 YZ= -7.1852 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1001 YY= 4.9324 ZZ= -1.8322 XY= 1.3486 XZ= 1.1707 YZ= -7.1852 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.3491 YYY= 98.1134 ZZZ= 5.9856 XYY= -5.6301 XXY= 2.8247 XXZ= 1.5039 XZZ= -27.1691 YZZ= 28.0337 YYZ= 0.7994 XYZ= -10.6915 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1788.5825 YYYY= -1054.9228 ZZZZ= -440.4496 XXXY= -56.8463 XXXZ= 31.0497 YYYX= -50.0683 YYYZ= -51.9670 ZZZX= 50.9567 ZZZY= -21.6685 XXYY= -478.3334 XXZZ= -375.6600 YYZZ= -267.3062 XXYZ= -14.0873 YYXZ= 6.2025 ZZXY= -8.9466 N-N= 8.414064571627D+02 E-N=-3.206995806143D+03 KE= 6.476770776977D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 105.976 -1.688 104.653 3.515 6.107 108.767 This type of calculation cannot be archived. IF GOD HAD MEANT MAN TO SEE THE SUN RISE, HE WOULD HAVE SCHEDULED IT FOR A LATER HOUR. Job cpu time: 16 days 11 hours 28 minutes 32.1 seconds. Elapsed time: 0 days 8 hours 9 minutes 15.0 seconds. File lengths (MBytes): RWF= 384 Int= 0 D2E= 0 Chk= 37 Scr= 1 Normal termination of Gaussian 16 at Fri Aug 3 00:33:24 2018.