Entering Gaussian System, Link 0=g16 Input=L-malic-acid3.gjf Output=L-malic-acid3.log Initial command: /Applications/g16/l1.exe "/Users/hrzepa/Downloads/Gau-57665.inp" -scrdir="/Users/hrzepa/Downloads/" Entering Link 1 = /Applications/g16/l1.exe PID= 57666. Copyright (c) 1988-2017, 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 B.01, 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: EM64M-G16RevB.01 20-Dec-2017 15-Dec-2019 ****************************************** %nprocshared=16 Will use up to 16 processors via shared memory. %mem=16GB %chk=M3.chk ---------------------------------------------------------------------- # opt freq=vcd b3lyp scrf=(cpcm,solvent=ethanol) def2tzvpp empiricaldi spersion=gd3bj integral=(acc2e=14,grid=superfinegrid,noxctest) scf=con ver=12 ---------------------------------------------------------------------- 1/18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=44,7=202,11=2,25=1,27=14,30=1,47=8,70=2101,71=1,72=4,74=-5,75=-7,124=41/1,2,3; 4//1; 5/5=2,6=12,38=5,53=4,87=14/2; 6/7=2,8=2,9=2,10=2,28=1,87=14/1; 7/87=14/1,2,3,16; 1/18=20,19=15,26=6/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=44,7=202,11=2,25=1,27=14,30=1,47=8,70=2105,71=1,72=4,74=-5,75=-7,124=41/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=12,38=5,53=4,87=14/2; 7/87=14/1,2,3,16; 1/18=20,19=15,26=6/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,87=14/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 1.5265 0.0023 0. O 2.0017 1.3551 0. C 2.0902 -0.6922 1.2349 C 2.2392 -2.1662 0.9981 O -0.6994 0.9533 -0.3125 O -0.5583 -1.1795 0.324 O 2.2622 -2.7468 -0.0734 O 2.397 -2.8495 2.1492 H 1.8637 -0.4531 -0.9354 H 1.4018 1.8589 -0.5849 H 1.4391 -0.5294 2.1018 H 3.0824 -0.2966 1.4809 H -1.5235 -1.0287 0.2346 H 2.4988 -3.7823 1.8656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5265 estimate D2E/DX2 ! ! R2 R(1,6) 1.2229 estimate D2E/DX2 ! ! R3 R(1,7) 1.3446 estimate D2E/DX2 ! ! R4 R(2,3) 1.4338 estimate D2E/DX2 ! ! R5 R(2,4) 1.5248 estimate D2E/DX2 ! ! R6 R(2,10) 1.0936 estimate D2E/DX2 ! ! R7 R(3,11) 0.9777 estimate D2E/DX2 ! ! R8 R(4,5) 1.5003 estimate D2E/DX2 ! ! R9 R(4,12) 1.0963 estimate D2E/DX2 ! ! R10 R(4,13) 1.0961 estimate D2E/DX2 ! ! R11 R(5,8) 1.2189 estimate D2E/DX2 ! ! R12 R(5,9) 1.3479 estimate D2E/DX2 ! ! R13 R(7,14) 0.981 estimate D2E/DX2 ! ! R14 R(9,15) 0.9803 estimate D2E/DX2 ! ! A1 A(2,1,6) 124.8006 estimate D2E/DX2 ! ! A2 A(2,1,7) 114.6166 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.5252 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.4412 estimate D2E/DX2 ! ! A5 A(1,2,4) 111.6538 estimate D2E/DX2 ! ! A6 A(1,2,10) 107.9206 estimate D2E/DX2 ! ! A7 A(3,2,4) 107.8908 estimate D2E/DX2 ! ! A8 A(3,2,10) 106.899 estimate D2E/DX2 ! ! A9 A(4,2,10) 112.8949 estimate D2E/DX2 ! ! A10 A(2,3,11) 106.4292 estimate D2E/DX2 ! ! A11 A(2,4,5) 110.8771 estimate D2E/DX2 ! ! A12 A(2,4,12) 110.6831 estimate D2E/DX2 ! ! A13 A(2,4,13) 110.6104 estimate D2E/DX2 ! ! A14 A(5,4,12) 109.2489 estimate D2E/DX2 ! ! A15 A(5,4,13) 107.4639 estimate D2E/DX2 ! ! A16 A(12,4,13) 107.8502 estimate D2E/DX2 ! ! A17 A(4,5,8) 127.4878 estimate D2E/DX2 ! ! A18 A(4,5,9) 112.0171 estimate D2E/DX2 ! ! A19 A(8,5,9) 120.4669 estimate D2E/DX2 ! ! A20 A(1,7,14) 104.5799 estimate D2E/DX2 ! ! A21 A(5,9,15) 104.3285 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 18.1309 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 137.5139 estimate D2E/DX2 ! ! D3 D(6,1,2,10) -97.8534 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -164.6297 estimate D2E/DX2 ! ! D5 D(7,1,2,4) -45.2466 estimate D2E/DX2 ! ! D6 D(7,1,2,10) 79.3861 estimate D2E/DX2 ! ! D7 D(2,1,7,14) -177.2321 estimate D2E/DX2 ! ! D8 D(6,1,7,14) 0.1365 estimate D2E/DX2 ! ! D9 D(1,2,3,11) -38.5896 estimate D2E/DX2 ! ! D10 D(4,2,3,11) -160.2668 estimate D2E/DX2 ! ! D11 D(10,2,3,11) 78.0426 estimate D2E/DX2 ! ! D12 D(1,2,4,5) 87.7782 estimate D2E/DX2 ! ! D13 D(1,2,4,12) -33.6304 estimate D2E/DX2 ! ! D14 D(1,2,4,13) -153.1047 estimate D2E/DX2 ! ! D15 D(3,2,4,5) -151.9256 estimate D2E/DX2 ! ! D16 D(3,2,4,12) 86.6658 estimate D2E/DX2 ! ! D17 D(3,2,4,13) -32.8086 estimate D2E/DX2 ! ! D18 D(10,2,4,5) -34.0271 estimate D2E/DX2 ! ! D19 D(10,2,4,12) -155.4358 estimate D2E/DX2 ! ! D20 D(10,2,4,13) 85.0899 estimate D2E/DX2 ! ! D21 D(2,4,5,8) 18.055 estimate D2E/DX2 ! ! D22 D(2,4,5,9) -163.892 estimate D2E/DX2 ! ! D23 D(12,4,5,8) 140.3031 estimate D2E/DX2 ! ! D24 D(12,4,5,9) -41.6439 estimate D2E/DX2 ! ! D25 D(13,4,5,8) -102.9386 estimate D2E/DX2 ! ! D26 D(13,4,5,9) 75.1144 estimate D2E/DX2 ! ! D27 D(4,5,9,15) -178.9881 estimate D2E/DX2 ! ! D28 D(8,5,9,15) -0.7805 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 73 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 1.526500 0.002300 0.000000 3 8 0 2.001700 1.355100 0.000000 4 6 0 2.090200 -0.692200 1.234900 5 6 0 2.239200 -2.166200 0.998100 6 8 0 -0.699400 0.953300 -0.312500 7 8 0 -0.558300 -1.179500 0.324000 8 8 0 2.262200 -2.746800 -0.073400 9 8 0 2.397000 -2.849500 2.149200 10 1 0 1.863700 -0.453100 -0.935400 11 1 0 1.401800 1.858900 -0.584900 12 1 0 1.439100 -0.529400 2.101800 13 1 0 3.082400 -0.296600 1.480900 14 1 0 -1.523500 -1.028700 0.234600 15 1 0 2.498800 -3.782300 1.865600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526502 0.000000 3 O 2.417250 1.433835 0.000000 4 C 2.524491 1.524817 2.392540 0.000000 5 C 3.271489 2.491292 3.667719 1.500317 0.000000 6 O 1.222946 2.440633 2.748643 3.589427 4.481554 7 O 1.344580 2.418268 3.617012 2.842842 3.042038 8 O 3.559192 2.846786 4.110819 2.441846 1.218908 9 O 4.299339 3.675540 4.738563 2.363052 1.347899 10 H 2.133928 1.093648 2.040491 2.195148 2.610390 11 H 2.400554 1.950544 0.977652 3.208376 4.405514 12 H 2.601699 2.169771 2.878441 1.096335 2.130124 13 H 3.432525 2.168693 2.467608 1.096119 2.107009 14 H 1.853190 3.228080 4.261992 3.764659 4.004341 15 H 4.902067 4.330015 5.488210 3.180166 1.852492 6 7 8 9 10 6 O 0.000000 7 O 2.230219 0.000000 8 O 4.745417 3.251088 0.000000 9 O 5.487162 3.854096 2.229051 0.000000 10 H 2.989222 2.824859 2.482520 3.942322 0.000000 11 H 2.304204 3.728266 4.713215 5.534867 2.383599 12 H 3.549708 2.751874 3.213386 2.510515 3.067685 13 H 4.368128 3.920794 3.015304 2.726481 2.710761 14 H 2.215126 0.980991 4.168724 4.727719 3.629509 15 H 6.115432 4.300809 2.210873 0.980259 4.396877 11 12 13 14 15 11 H 0.000000 12 H 3.594958 0.000000 13 H 3.426095 1.772046 0.000000 14 H 4.191324 3.537334 4.827375 0.000000 15 H 6.247519 3.429302 3.555093 5.140172 0.000000 Stoichiometry C4H6O5 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.451821 -0.588235 -0.018658 2 6 0 0.662634 0.680749 0.292901 3 8 0 1.476976 1.828595 0.018711 4 6 0 -0.596090 0.784534 -0.561446 5 6 0 -1.747944 0.083299 0.096167 6 8 0 2.668434 -0.643938 -0.129779 7 8 0 0.705645 -1.702744 -0.113462 8 8 0 -1.848752 -0.240244 1.267019 9 8 0 -2.758914 -0.145281 -0.765530 10 1 0 0.450646 0.690308 1.365765 11 1 0 2.382749 1.600326 0.307279 12 1 0 -0.427425 0.350140 -1.553819 13 1 0 -0.884171 1.833231 -0.698265 14 1 0 1.354572 -2.421963 -0.268258 15 1 0 -3.446018 -0.585232 -0.222170 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7587485 1.0733486 0.8974300 Standard basis: def2TZVPP (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 561 primitive gaussians, 414 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 469.5386223383 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 469.5172035336 Hartrees. 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.451821 -0.588235 -0.018658 2 C 2 1.9255 1.100 0.662634 0.680749 0.292901 3 O 3 1.7500 1.100 1.476976 1.828595 0.018711 4 C 4 1.9255 1.100 -0.596090 0.784534 -0.561446 5 C 5 1.9255 1.100 -1.747944 0.083299 0.096167 6 O 6 1.7500 1.100 2.668434 -0.643938 -0.129779 7 O 7 1.7500 1.100 0.705645 -1.702744 -0.113462 8 O 8 1.7500 1.100 -1.848752 -0.240244 1.267019 9 O 9 1.7500 1.100 -2.758914 -0.145281 -0.765530 10 H 10 1.4430 1.100 0.450646 0.690308 1.365765 11 H 11 1.4430 1.100 2.382749 1.600326 0.307279 12 H 12 1.4430 1.100 -0.427425 0.350140 -1.553819 13 H 13 1.4430 1.100 -0.884171 1.833231 -0.698265 14 H 14 1.4430 1.100 1.354572 -2.421963 -0.268258 15 H 15 1.4430 1.100 -3.446018 -0.585232 -0.222170 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8808 LenP2D= 20029. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.28D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 5475603. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1341. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1103 482. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1341. Iteration 1 A^-1*A deviation from orthogonality is 1.31D-15 for 1158 355. Error on total polarization charges = 0.00828 SCF Done: E(RB3LYP) = -532.450906045 A.U. after 20 cycles NFock= 20 Conv=0.32D-12 -V/T= 2.0048 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19607 -19.18701 -19.14510 -19.14163 -19.13344 Alpha occ. eigenvalues -- -10.32943 -10.32551 -10.26116 -10.20919 -1.13294 Alpha occ. eigenvalues -- -1.12461 -1.04782 -1.03080 -1.02744 -0.81647 Alpha occ. eigenvalues -- -0.72038 -0.63995 -0.59953 -0.54948 -0.53877 Alpha occ. eigenvalues -- -0.51606 -0.50863 -0.48677 -0.47459 -0.46052 Alpha occ. eigenvalues -- -0.43633 -0.42853 -0.41026 -0.40331 -0.37413 Alpha occ. eigenvalues -- -0.34756 -0.34081 -0.31588 -0.30718 -0.29478 Alpha virt. eigenvalues -- -0.03102 -0.01268 0.02674 0.04217 0.04457 Alpha virt. eigenvalues -- 0.07273 0.08547 0.09949 0.13862 0.15167 Alpha virt. eigenvalues -- 0.16476 0.17012 0.17904 0.19187 0.20649 Alpha virt. eigenvalues -- 0.22091 0.24598 0.25807 0.27006 0.29370 Alpha virt. eigenvalues -- 0.30011 0.30828 0.31480 0.33207 0.34840 Alpha virt. eigenvalues -- 0.36234 0.36991 0.37710 0.38768 0.40082 Alpha virt. eigenvalues -- 0.40421 0.40943 0.42052 0.42407 0.43919 Alpha virt. eigenvalues -- 0.44148 0.46403 0.47457 0.48295 0.48955 Alpha virt. eigenvalues -- 0.49987 0.50240 0.51652 0.53639 0.55054 Alpha virt. eigenvalues -- 0.55978 0.57545 0.60407 0.61963 0.62528 Alpha virt. eigenvalues -- 0.64143 0.67896 0.68026 0.72146 0.72510 Alpha virt. eigenvalues -- 0.74361 0.79010 0.79623 0.80337 0.81786 Alpha virt. eigenvalues -- 0.83490 0.83847 0.85806 0.86244 0.89456 Alpha virt. eigenvalues -- 0.89745 0.92308 0.94269 0.96695 0.99229 Alpha virt. eigenvalues -- 1.00668 1.01118 1.03541 1.04869 1.06387 Alpha virt. eigenvalues -- 1.10020 1.11780 1.13344 1.13675 1.15535 Alpha virt. eigenvalues -- 1.17669 1.18529 1.23129 1.23405 1.24731 Alpha virt. eigenvalues -- 1.27189 1.30147 1.33852 1.35890 1.38931 Alpha virt. eigenvalues -- 1.39691 1.40181 1.42858 1.43510 1.46310 Alpha virt. eigenvalues -- 1.46824 1.49932 1.52009 1.52402 1.55573 Alpha virt. eigenvalues -- 1.57078 1.60109 1.61703 1.64364 1.68186 Alpha virt. eigenvalues -- 1.70303 1.74042 1.77606 1.78044 1.82156 Alpha virt. eigenvalues -- 1.84781 1.86669 1.88414 1.90872 1.92130 Alpha virt. eigenvalues -- 1.94233 1.95311 1.97584 1.97927 2.01675 Alpha virt. eigenvalues -- 2.02876 2.04730 2.05819 2.06786 2.08806 Alpha virt. eigenvalues -- 2.12496 2.13559 2.18495 2.20158 2.24962 Alpha virt. eigenvalues -- 2.28521 2.31795 2.31931 2.34120 2.37224 Alpha virt. eigenvalues -- 2.42436 2.44705 2.47804 2.54990 2.56436 Alpha virt. eigenvalues -- 2.58350 2.60720 2.63115 2.64963 2.66877 Alpha virt. eigenvalues -- 2.68277 2.69979 2.72071 2.73951 2.77816 Alpha virt. eigenvalues -- 2.79399 2.80505 2.83238 2.84144 2.88448 Alpha virt. eigenvalues -- 2.90668 2.91365 2.92649 2.95090 2.96804 Alpha virt. eigenvalues -- 2.98784 3.01508 3.03858 3.05519 3.05861 Alpha virt. eigenvalues -- 3.07328 3.09140 3.10203 3.10609 3.12233 Alpha virt. eigenvalues -- 3.15042 3.17110 3.17217 3.19084 3.21615 Alpha virt. eigenvalues -- 3.22445 3.24073 3.27251 3.29298 3.30840 Alpha virt. eigenvalues -- 3.32467 3.33359 3.34057 3.35500 3.38110 Alpha virt. eigenvalues -- 3.40075 3.41289 3.42751 3.44888 3.46990 Alpha virt. eigenvalues -- 3.49234 3.50071 3.52391 3.54242 3.57024 Alpha virt. eigenvalues -- 3.59053 3.59512 3.64242 3.65260 3.67443 Alpha virt. eigenvalues -- 3.68835 3.69993 3.71046 3.74553 3.75761 Alpha virt. eigenvalues -- 3.80809 3.82653 3.84272 3.85782 3.88658 Alpha virt. eigenvalues -- 3.90507 3.92627 3.94281 3.96166 3.98712 Alpha virt. eigenvalues -- 4.00883 4.02540 4.04109 4.07061 4.09142 Alpha virt. eigenvalues -- 4.12307 4.13649 4.15010 4.17894 4.19257 Alpha virt. eigenvalues -- 4.20353 4.25116 4.28642 4.32769 4.34392 Alpha virt. eigenvalues -- 4.36985 4.38794 4.43495 4.47843 4.48296 Alpha virt. eigenvalues -- 4.52322 4.55647 4.57751 4.62979 4.67231 Alpha virt. eigenvalues -- 4.70137 4.75292 4.76906 4.79901 4.84209 Alpha virt. eigenvalues -- 4.87301 4.88007 4.89158 4.91214 4.95615 Alpha virt. eigenvalues -- 5.03326 5.05364 5.10111 5.13696 5.14385 Alpha virt. eigenvalues -- 5.17920 5.22007 5.23579 5.27965 5.34601 Alpha virt. eigenvalues -- 5.37503 5.38896 5.44379 5.46970 5.48797 Alpha virt. eigenvalues -- 5.50643 5.52172 5.55920 5.60717 5.63265 Alpha virt. eigenvalues -- 5.65547 5.66516 5.69235 5.82940 5.90512 Alpha virt. eigenvalues -- 5.91084 5.92127 5.96259 6.07215 6.11547 Alpha virt. eigenvalues -- 6.16109 6.24081 6.26642 6.30300 6.32224 Alpha virt. eigenvalues -- 6.39132 6.40400 6.41621 6.43751 6.46080 Alpha virt. eigenvalues -- 6.47627 6.49965 6.56345 6.57265 6.62857 Alpha virt. eigenvalues -- 6.64594 6.67359 6.68138 6.70536 6.71429 Alpha virt. eigenvalues -- 6.72712 6.81560 6.82477 6.82905 6.83591 Alpha virt. eigenvalues -- 6.88285 6.90794 6.93999 7.04164 7.05672 Alpha virt. eigenvalues -- 7.06693 7.22134 7.22945 7.30693 7.35083 Alpha virt. eigenvalues -- 7.37914 7.40870 7.46298 7.49013 22.92189 Alpha virt. eigenvalues -- 23.22353 23.25152 23.33902 43.76599 43.85203 Alpha virt. eigenvalues -- 43.86860 43.91456 44.11382 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.462876 0.309942 -0.035911 -0.037031 0.006164 0.658461 2 C 0.309942 4.962077 0.312582 0.126363 0.013800 -0.093913 3 O -0.035911 0.312582 7.887235 -0.067481 0.007434 -0.010254 4 C -0.037031 0.126363 -0.067481 5.405201 0.140526 0.004337 5 C 0.006164 0.013800 0.007434 0.140526 4.494089 0.000133 6 O 0.658461 -0.093913 -0.010254 0.004337 0.000133 7.891138 7 O 0.386811 -0.119064 0.003740 0.002587 0.012357 -0.103305 8 O 0.007675 -0.016935 0.000265 -0.092027 0.657688 -0.000011 9 O 0.001040 0.003024 -0.000039 -0.098223 0.402153 -0.000000 10 H -0.013540 0.420294 -0.038081 -0.078645 0.013645 0.000437 11 H -0.010470 -0.051924 0.326296 0.015881 -0.001499 0.022413 12 H 0.000269 -0.032616 0.004796 0.377451 -0.003466 0.000045 13 H 0.003966 -0.015377 0.004690 0.381969 -0.008002 -0.000265 14 H -0.016445 0.018386 -0.000494 -0.001581 -0.000815 0.008471 15 H -0.000147 -0.000795 0.000013 0.015215 -0.027515 -0.000001 7 8 9 10 11 12 1 C 0.386811 0.007675 0.001040 -0.013540 -0.010470 0.000269 2 C -0.119064 -0.016935 0.003024 0.420294 -0.051924 -0.032616 3 O 0.003740 0.000265 -0.000039 -0.038081 0.326296 0.004796 4 C 0.002587 -0.092027 -0.098223 -0.078645 0.015881 0.377451 5 C 0.012357 0.657688 0.402153 0.013645 -0.001499 -0.003466 6 O -0.103305 -0.000011 -0.000000 0.000437 0.022413 0.000045 7 O 7.780273 -0.002413 -0.000469 0.004505 0.001322 0.004206 8 O -0.002413 7.897564 -0.105731 0.017731 0.000090 0.003051 9 O -0.000469 -0.105731 7.769686 0.001235 0.000014 0.004945 10 H 0.004505 0.017731 0.001235 0.555891 0.000409 0.005935 11 H 0.001322 0.000090 0.000014 0.000409 0.477691 -0.000297 12 H 0.004206 0.003051 0.004945 0.005935 -0.000297 0.529133 13 H -0.000199 0.000794 0.000710 -0.000793 -0.000576 -0.007589 14 H 0.294022 0.000157 0.000025 -0.000797 -0.000218 -0.000172 15 H -0.000085 0.007883 0.304471 -0.000079 -0.000004 -0.000531 13 14 15 1 C 0.003966 -0.016445 -0.000147 2 C -0.015377 0.018386 -0.000795 3 O 0.004690 -0.000494 0.000013 4 C 0.381969 -0.001581 0.015215 5 C -0.008002 -0.000815 -0.027515 6 O -0.000265 0.008471 -0.000001 7 O -0.000199 0.294022 -0.000085 8 O 0.000794 0.000157 0.007883 9 O 0.000710 0.000025 0.304471 10 H -0.000793 -0.000797 -0.000079 11 H -0.000576 -0.000218 -0.000004 12 H -0.007589 -0.000172 -0.000531 13 H 0.512074 0.000059 -0.000212 14 H 0.000059 0.460695 -0.000000 15 H -0.000212 -0.000000 0.460675 Mulliken charges: 1 1 C 0.276340 2 C 0.164155 3 O -0.394791 4 C -0.094544 5 C 0.293305 6 O -0.377686 7 O -0.264287 8 O -0.375780 9 O -0.282841 10 H 0.111854 11 H 0.220872 12 H 0.114839 13 H 0.128750 14 H 0.238705 15 H 0.241111 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.276340 2 C 0.276009 3 O -0.173920 4 C 0.149045 5 C 0.293305 6 O -0.377686 7 O -0.025582 8 O -0.375780 9 O -0.041730 Electronic spatial extent (au): = 1270.5053 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4158 Y= -1.3923 Z= -1.0714 Tot= 2.2563 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.1775 YY= -48.6069 ZZ= -54.8927 XY= -1.4317 XZ= 4.2930 YZ= 2.3585 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2851 YY= 3.2855 ZZ= -3.0004 XY= -1.4317 XZ= 4.2930 YZ= 2.3585 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -50.0968 YYY= -31.1207 ZZZ= -4.2830 XYY= 3.0958 XXY= -2.7828 XXZ= 4.3350 XZZ= 12.5116 YZZ= 0.2472 YYZ= -2.0381 XYZ= 2.1885 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -909.8856 YYYY= -322.2648 ZZZZ= -159.7843 XXXY= 80.7078 XXXZ= 12.8749 YYYX= -41.9278 YYYZ= 8.5290 ZZZX= 8.7177 ZZZY= 4.3437 XXYY= -195.9490 XXZZ= -216.0333 YYZZ= -85.9997 XXYZ= 11.5492 YYXZ= 2.2439 ZZXY= -2.8396 N-N= 4.695172035336D+02 E-N=-2.190382876381D+03 KE= 5.299186171409D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8808 LenP2D= 20029. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020554181 0.009007990 -0.010331392 2 6 0.002367765 0.021514775 0.001259437 3 8 -0.012710580 -0.000332912 -0.005331822 4 6 -0.004149477 -0.003087956 -0.004469548 5 6 0.004299382 -0.018432108 -0.005537801 6 8 0.020413327 -0.011383246 0.005327432 7 8 -0.002578243 0.007772688 -0.001760333 8 8 -0.001584116 0.014019882 0.011249095 9 8 -0.000666933 -0.007000596 -0.007440545 10 1 -0.002340988 -0.008268993 0.004160239 11 1 0.007088258 -0.004273231 0.007910504 12 1 0.005559711 -0.000610752 -0.002512395 13 1 -0.003660292 0.000259193 -0.002618882 14 1 0.008387432 -0.006197989 0.002423562 15 1 0.000128935 0.007013254 0.007672450 ------------------------------------------------------------------- Cartesian Forces: Max 0.021514775 RMS 0.008543060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021907929 RMS 0.005871112 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00415 0.00438 0.00762 0.00890 0.01122 Eigenvalues --- 0.01244 0.02381 0.02425 0.04369 0.04773 Eigenvalues --- 0.05426 0.05491 0.08121 0.09242 0.12667 Eigenvalues --- 0.16000 0.16000 0.16000 0.17438 0.19668 Eigenvalues --- 0.21944 0.24985 0.24992 0.25000 0.25000 Eigenvalues --- 0.29749 0.29907 0.32344 0.34091 0.34115 Eigenvalues --- 0.34394 0.40443 0.51193 0.51335 0.51844 Eigenvalues --- 0.55471 0.56191 0.94090 0.95869 RFO step: Lambda=-7.64527124D-03 EMin= 4.15380409D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04868671 RMS(Int)= 0.00156675 Iteration 2 RMS(Cart)= 0.00190126 RMS(Int)= 0.00042366 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00042365 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88467 -0.00568 0.00000 -0.01860 -0.01860 2.86607 R2 2.31103 -0.02191 0.00000 -0.02310 -0.02310 2.28794 R3 2.54089 -0.00364 0.00000 -0.00640 -0.00640 2.53449 R4 2.70956 -0.00620 0.00000 -0.01506 -0.01506 2.69450 R5 2.88149 0.00059 0.00000 0.00192 0.00192 2.88341 R6 2.06670 -0.00084 0.00000 -0.00238 -0.00238 2.06432 R7 1.84749 -0.01129 0.00000 -0.02146 -0.02146 1.82603 R8 2.83519 0.00360 0.00000 0.01089 0.01089 2.84608 R9 2.07177 -0.00538 0.00000 -0.01542 -0.01542 2.05635 R10 2.07136 -0.00381 0.00000 -0.01092 -0.01092 2.06044 R11 2.30340 -0.01660 0.00000 -0.01718 -0.01718 2.28623 R12 2.54716 0.00013 0.00000 0.00024 0.00024 2.54740 R13 1.85380 -0.00943 0.00000 -0.01814 -0.01814 1.83566 R14 1.85242 -0.00888 0.00000 -0.01704 -0.01704 1.83538 A1 2.17818 -0.00769 0.00000 -0.02898 -0.02973 2.14845 A2 2.00044 -0.00684 0.00000 -0.02557 -0.02634 1.97410 A3 2.10356 0.01457 0.00000 0.05758 0.05679 2.16035 A4 1.91011 -0.00295 0.00000 -0.00487 -0.00498 1.90513 A5 1.94873 0.00574 0.00000 0.01909 0.01879 1.96751 A6 1.88357 -0.00216 0.00000 -0.02905 -0.02957 1.85400 A7 1.88305 -0.00072 0.00000 0.00695 0.00704 1.89009 A8 1.86574 0.00557 0.00000 0.06548 0.06595 1.93169 A9 1.97039 -0.00548 0.00000 -0.05436 -0.05465 1.91573 A10 1.85754 0.00292 0.00000 0.01739 0.01739 1.87493 A11 1.93517 0.00968 0.00000 0.04817 0.04788 1.98305 A12 1.93178 -0.00019 0.00000 0.01391 0.01329 1.94507 A13 1.93052 -0.00526 0.00000 -0.03873 -0.03853 1.89198 A14 1.90675 -0.00378 0.00000 -0.00539 -0.00635 1.90040 A15 1.87560 -0.00158 0.00000 -0.00606 -0.00549 1.87011 A16 1.88234 0.00084 0.00000 -0.01399 -0.01407 1.86827 A17 2.22508 -0.00740 0.00000 -0.02860 -0.02863 2.19645 A18 1.95507 -0.00149 0.00000 -0.00565 -0.00568 1.94938 A19 2.10254 0.00890 0.00000 0.03469 0.03466 2.13721 A20 1.82526 0.00939 0.00000 0.05604 0.05604 1.88130 A21 1.82088 0.00996 0.00000 0.05943 0.05943 1.88031 D1 0.31644 0.00033 0.00000 -0.02458 -0.02410 0.29234 D2 2.40007 0.00110 0.00000 -0.00710 -0.00662 2.39345 D3 -1.70786 -0.00352 0.00000 -0.08368 -0.08315 -1.79101 D4 -2.87333 0.00169 0.00000 0.04949 0.04897 -2.82436 D5 -0.78970 0.00247 0.00000 0.06697 0.06646 -0.72325 D6 1.38555 -0.00216 0.00000 -0.00962 -0.01008 1.37547 D7 -3.09328 -0.00049 0.00000 -0.03914 -0.04060 -3.13388 D8 0.00238 0.00017 0.00000 0.02897 0.03042 0.03280 D9 -0.67352 0.00260 0.00000 0.04162 0.04157 -0.63195 D10 -2.79718 -0.00218 0.00000 0.01702 0.01726 -2.77992 D11 1.36210 0.00158 0.00000 0.04067 0.04048 1.40258 D12 1.53202 -0.00069 0.00000 -0.03832 -0.03782 1.49420 D13 -0.58696 -0.00232 0.00000 -0.07346 -0.07358 -0.66054 D14 -2.67218 0.00015 0.00000 -0.03994 -0.04003 -2.71222 D15 -2.65160 -0.00133 0.00000 -0.02826 -0.02767 -2.67927 D16 1.51260 -0.00295 0.00000 -0.06339 -0.06342 1.44919 D17 -0.57262 -0.00048 0.00000 -0.02988 -0.02988 -0.60249 D18 -0.59389 0.00186 0.00000 0.02510 0.02522 -0.56867 D19 -2.71287 0.00023 0.00000 -0.01003 -0.01053 -2.72340 D20 1.48510 0.00270 0.00000 0.02348 0.02301 1.50811 D21 0.31512 -0.00181 0.00000 -0.02265 -0.02255 0.29257 D22 -2.86045 -0.00143 0.00000 -0.00663 -0.00667 -2.86712 D23 2.44875 0.00175 0.00000 0.02265 0.02274 2.47149 D24 -0.72682 0.00212 0.00000 0.03868 0.03862 -0.68821 D25 -1.79662 -0.00013 0.00000 -0.00008 -0.00005 -1.79667 D26 1.31099 0.00024 0.00000 0.01594 0.01583 1.32682 D27 -3.12393 0.00048 0.00000 0.00871 0.00848 -3.11546 D28 -0.01362 0.00049 0.00000 0.02214 0.02237 0.00875 Item Value Threshold Converged? Maximum Force 0.021908 0.000450 NO RMS Force 0.005871 0.000300 NO Maximum Displacement 0.169757 0.001800 NO RMS Displacement 0.048284 0.001200 NO Predicted change in Energy=-4.080744D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000565 0.018093 -0.045510 2 6 0 1.515638 0.026413 -0.009311 3 8 0 1.975285 1.375539 0.031697 4 6 0 2.080493 -0.709063 1.202375 5 6 0 2.229465 -2.192936 0.992134 6 8 0 -0.660401 0.991970 -0.331926 7 8 0 -0.528853 -1.165100 0.300563 8 8 0 2.223073 -2.761371 -0.075809 9 8 0 2.398902 -2.846901 2.158662 10 1 0 1.845590 -0.465776 -0.927022 11 1 0 1.377530 1.901665 -0.515667 12 1 0 1.474228 -0.538168 2.089706 13 1 0 3.074199 -0.312844 1.413086 14 1 0 -1.495424 -1.086366 0.244492 15 1 0 2.512240 -3.789855 1.955432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516658 0.000000 3 O 2.398458 1.425867 0.000000 4 C 2.533136 1.525834 2.393140 0.000000 5 C 3.307324 2.537312 3.704194 1.506079 0.000000 6 O 1.210724 2.402400 2.688157 3.572127 4.499787 7 O 1.341194 2.386561 3.577407 2.798200 3.023746 8 O 3.559622 2.876913 4.145718 2.421994 1.209819 9 O 4.338665 3.706238 4.746834 2.363519 1.348023 10 H 2.102256 1.092388 2.080001 2.156084 2.610287 11 H 2.380764 1.947316 0.966295 3.203392 4.445786 12 H 2.653976 2.174015 2.854598 1.088173 2.124454 13 H 3.419239 2.137153 2.442639 1.090339 2.103692 14 H 1.881100 3.220123 4.260526 3.721167 3.957053 15 H 4.981809 4.406510 5.538083 3.200747 1.886280 6 7 8 9 10 6 O 0.000000 7 O 2.251732 0.000000 8 O 4.739998 3.203567 0.000000 9 O 5.504479 3.853925 2.243010 0.000000 10 H 2.959586 2.762969 2.477259 3.936668 0.000000 11 H 2.239301 3.702104 4.759446 5.544738 2.448075 12 H 3.572431 2.757972 3.192626 2.487977 3.040362 13 H 4.323754 3.866011 2.989399 2.726418 2.647447 14 H 2.312791 0.971392 4.090899 4.682874 3.594434 15 H 6.177661 4.344672 2.295068 0.971241 4.449995 11 12 13 14 15 11 H 0.000000 12 H 3.570728 0.000000 13 H 3.391581 1.751712 0.000000 14 H 4.214266 3.538951 4.779687 0.000000 15 H 6.307716 3.415987 3.563641 5.128112 0.000000 Stoichiometry C4H6O5 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.464180 -0.605208 -0.007425 2 6 0 0.694007 0.663037 0.306643 3 8 0 1.517073 1.792465 0.023710 4 6 0 -0.589993 0.790046 -0.507840 5 6 0 -1.768442 0.083925 0.109351 6 8 0 2.666844 -0.631573 -0.144382 7 8 0 0.674107 -1.680043 -0.146403 8 8 0 -1.848432 -0.290689 1.256926 9 8 0 -2.773009 -0.075479 -0.775298 10 1 0 0.453226 0.618223 1.371222 11 1 0 2.423413 1.557024 0.262129 12 1 0 -0.454030 0.425965 -1.524245 13 1 0 -0.849449 1.846680 -0.578883 14 1 0 1.243011 -2.443864 -0.337525 15 1 0 -3.507349 -0.512276 -0.313497 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8221326 1.0650977 0.8959763 Standard basis: def2TZVPP (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 561 primitive gaussians, 414 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 470.6254226304 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 470.6039692942 Hartrees. 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.464180 -0.605208 -0.007425 2 C 2 1.9255 1.100 0.694007 0.663037 0.306643 3 O 3 1.7500 1.100 1.517073 1.792465 0.023710 4 C 4 1.9255 1.100 -0.589993 0.790046 -0.507840 5 C 5 1.9255 1.100 -1.768442 0.083925 0.109351 6 O 6 1.7500 1.100 2.666844 -0.631573 -0.144382 7 O 7 1.7500 1.100 0.674107 -1.680043 -0.146403 8 O 8 1.7500 1.100 -1.848432 -0.290689 1.256926 9 O 9 1.7500 1.100 -2.773009 -0.075479 -0.775298 10 H 10 1.4430 1.100 0.453226 0.618223 1.371222 11 H 11 1.4430 1.100 2.423413 1.557024 0.262129 12 H 12 1.4430 1.100 -0.454030 0.425965 -1.524245 13 H 13 1.4430 1.100 -0.849449 1.846680 -0.578883 14 H 14 1.4430 1.100 1.243011 -2.443864 -0.337525 15 H 15 1.4430 1.100 -3.507349 -0.512276 -0.313497 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8808 LenP2D= 20048. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.28D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "M3.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999903 -0.012890 -0.000959 0.005204 Ang= -1.60 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 5427075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1321. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1101 484. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1321. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-15 for 825 39. Error on total polarization charges = 0.00829 SCF Done: E(RB3LYP) = -532.455024368 A.U. after 18 cycles NFock= 18 Conv=0.56D-12 -V/T= 2.0045 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8808 LenP2D= 20048. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006131768 0.003639428 0.005017641 2 6 0.001882150 0.007956858 0.000835300 3 8 -0.000822515 -0.006551200 -0.001321440 4 6 -0.000873282 -0.001167492 -0.000499358 5 6 -0.000733585 -0.005415709 -0.002642314 6 8 0.002814835 -0.005706320 -0.001089509 7 8 -0.001321685 0.004313730 -0.003614588 8 8 0.000761268 0.002915452 0.003845868 9 8 -0.000379941 0.000851011 -0.003088036 10 1 0.001862350 -0.001729457 -0.000593198 11 1 -0.000211135 -0.000684931 0.001598035 12 1 0.001013613 0.000871755 0.000753716 13 1 0.000684184 0.000564960 -0.000359252 14 1 0.001376347 -0.001669859 0.000344208 15 1 0.000079165 0.001811772 0.000812928 ------------------------------------------------------------------- Cartesian Forces: Max 0.007956858 RMS 0.002826097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007171017 RMS 0.001797922 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.12D-03 DEPred=-4.08D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 5.0454D-01 7.8904D-01 Trust test= 1.01D+00 RLast= 2.63D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00415 0.00439 0.00760 0.01022 0.01152 Eigenvalues --- 0.01235 0.02379 0.02426 0.04002 0.04936 Eigenvalues --- 0.05410 0.05628 0.07760 0.09627 0.12925 Eigenvalues --- 0.14972 0.16000 0.16133 0.17797 0.19310 Eigenvalues --- 0.22079 0.24273 0.24997 0.24999 0.25759 Eigenvalues --- 0.29895 0.30612 0.32350 0.34052 0.34150 Eigenvalues --- 0.34669 0.40256 0.50400 0.51264 0.51758 Eigenvalues --- 0.55757 0.56184 0.90279 0.95346 RFO step: Lambda=-2.36329918D-03 EMin= 4.15297729D-03 Quartic linear search produced a step of 0.07483. Iteration 1 RMS(Cart)= 0.06779743 RMS(Int)= 0.00369902 Iteration 2 RMS(Cart)= 0.00421602 RMS(Int)= 0.00195253 Iteration 3 RMS(Cart)= 0.00000802 RMS(Int)= 0.00195252 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00195252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86607 0.00324 -0.00139 0.00689 0.00550 2.87157 R2 2.28794 -0.00587 -0.00173 -0.01270 -0.01442 2.27351 R3 2.53449 -0.00320 -0.00048 -0.00777 -0.00825 2.52624 R4 2.69450 -0.00717 -0.00113 -0.02289 -0.02402 2.67048 R5 2.88341 -0.00093 0.00014 -0.00285 -0.00270 2.88071 R6 2.06432 0.00184 -0.00018 0.00512 0.00494 2.06926 R7 1.82603 -0.00115 -0.00161 -0.00792 -0.00952 1.81651 R8 2.84608 -0.00004 0.00081 0.00266 0.00348 2.84955 R9 2.05635 0.00019 -0.00115 -0.00337 -0.00452 2.05183 R10 2.06044 0.00076 -0.00082 -0.00042 -0.00124 2.05921 R11 2.28623 -0.00477 -0.00129 -0.00981 -0.01109 2.27514 R12 2.54740 -0.00330 0.00002 -0.00632 -0.00630 2.54109 R13 1.83566 -0.00152 -0.00136 -0.00788 -0.00924 1.82643 R14 1.83538 -0.00192 -0.00128 -0.00841 -0.00969 1.82569 A1 2.14845 0.00060 -0.00222 -0.00343 -0.01425 2.13420 A2 1.97410 0.00003 -0.00197 -0.00487 -0.01560 1.95850 A3 2.16035 -0.00057 0.00425 0.01389 0.00906 2.16940 A4 1.90513 0.00038 -0.00037 0.00661 0.00615 1.91128 A5 1.96751 0.00209 0.00141 0.01842 0.01982 1.98734 A6 1.85400 -0.00027 -0.00221 -0.00498 -0.00717 1.84683 A7 1.89009 -0.00153 0.00053 -0.00571 -0.00533 1.88476 A8 1.93169 0.00062 0.00493 0.01626 0.02111 1.95279 A9 1.91573 -0.00123 -0.00409 -0.02980 -0.03383 1.88190 A10 1.87493 -0.00062 0.00130 0.00024 0.00155 1.87648 A11 1.98305 -0.00011 0.00358 0.01298 0.01637 1.99942 A12 1.94507 0.00038 0.00099 0.00981 0.01048 1.95555 A13 1.89198 -0.00056 -0.00288 -0.01924 -0.02204 1.86994 A14 1.90040 0.00041 -0.00048 0.00754 0.00668 1.90708 A15 1.87011 0.00015 -0.00041 -0.00395 -0.00420 1.86591 A16 1.86827 -0.00031 -0.00105 -0.00929 -0.01031 1.85797 A17 2.19645 0.00028 -0.00214 -0.00637 -0.00880 2.18764 A18 1.94938 -0.00208 -0.00043 -0.01062 -0.01134 1.93804 A19 2.13721 0.00180 0.00259 0.01626 0.01854 2.15575 A20 1.88130 0.00286 0.00419 0.03313 0.03732 1.91863 A21 1.88031 0.00081 0.00445 0.02037 0.02482 1.90513 D1 0.29234 0.00166 -0.00180 0.11389 0.11113 0.40348 D2 2.39345 0.00135 -0.00050 0.12317 0.12185 2.51530 D3 -1.79101 0.00087 -0.00622 0.09395 0.08688 -1.70413 D4 -2.82436 -0.00106 0.00366 -0.12878 -0.12432 -2.94868 D5 -0.72325 -0.00137 0.00497 -0.11950 -0.11361 -0.83685 D6 1.37547 -0.00185 -0.00075 -0.14873 -0.14857 1.22690 D7 -3.13388 0.00156 -0.00304 0.12849 0.12629 -3.00759 D8 0.03280 -0.00120 0.00228 -0.11581 -0.11437 -0.08156 D9 -0.63195 0.00127 0.00311 0.06480 0.06781 -0.56413 D10 -2.77992 -0.00057 0.00129 0.04170 0.04294 -2.73699 D11 1.40258 0.00153 0.00303 0.07207 0.07526 1.47783 D12 1.49420 0.00001 -0.00283 -0.01959 -0.02233 1.47186 D13 -0.66054 -0.00075 -0.00551 -0.04717 -0.05278 -0.71332 D14 -2.71222 -0.00025 -0.00300 -0.02964 -0.03270 -2.74492 D15 -2.67927 0.00077 -0.00207 -0.00350 -0.00549 -2.68475 D16 1.44919 0.00002 -0.00475 -0.03107 -0.03594 1.41325 D17 -0.60249 0.00051 -0.00224 -0.01355 -0.01586 -0.61835 D18 -0.56867 -0.00015 0.00189 -0.00507 -0.00300 -0.57166 D19 -2.72340 -0.00091 -0.00079 -0.03265 -0.03345 -2.75685 D20 1.50811 -0.00041 0.00172 -0.01512 -0.01337 1.49474 D21 0.29257 0.00003 -0.00169 0.02897 0.02714 0.31971 D22 -2.86712 -0.00057 -0.00050 -0.01622 -0.01666 -2.88379 D23 2.47149 0.00077 0.00170 0.05697 0.05863 2.53012 D24 -0.68821 0.00016 0.00289 0.01179 0.01483 -0.67338 D25 -1.79667 0.00070 -0.00000 0.04781 0.04770 -1.74897 D26 1.32682 0.00009 0.00118 0.00263 0.00390 1.33072 D27 -3.11546 0.00053 0.00063 0.03444 0.03535 -3.08010 D28 0.00875 -0.00007 0.00167 -0.00922 -0.00782 0.00093 Item Value Threshold Converged? Maximum Force 0.007171 0.000450 NO RMS Force 0.001798 0.000300 NO Maximum Displacement 0.263215 0.001800 NO RMS Displacement 0.067806 0.001200 NO Predicted change in Energy=-1.353881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026608 0.058262 0.016831 2 6 0 1.492778 0.034755 0.016112 3 8 0 1.985256 1.359067 0.042056 4 6 0 2.098568 -0.716009 1.196444 5 6 0 2.205102 -2.207596 1.002432 6 8 0 -0.654655 1.011224 -0.363760 7 8 0 -0.550712 -1.152851 0.230436 8 8 0 2.158480 -2.777164 -0.057243 9 8 0 2.438514 -2.830989 2.170801 10 1 0 1.782689 -0.490687 -0.899801 11 1 0 1.359894 1.909702 -0.437255 12 1 0 1.571027 -0.512027 2.123273 13 1 0 3.112806 -0.340473 1.329513 14 1 0 -1.508636 -1.124040 0.105204 15 1 0 2.556897 -3.775875 2.007857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519568 0.000000 3 O 2.395898 1.413157 0.000000 4 C 2.550952 1.524405 2.377266 0.000000 5 C 3.329572 2.551150 3.700235 1.507919 0.000000 6 O 1.203092 2.389407 2.693476 3.605248 4.517244 7 O 1.336828 2.373224 3.574403 2.853540 3.050078 8 O 3.580467 2.890576 4.141048 2.413230 1.203950 9 O 4.366255 3.708043 4.721607 2.353311 1.344688 10 H 2.101218 1.095005 2.085598 2.131852 2.597056 11 H 2.357204 1.933553 0.961257 3.179460 4.442884 12 H 2.704582 2.178352 2.829142 1.085781 2.129151 13 H 3.426083 2.119035 2.411919 1.089685 2.101679 14 H 1.897909 3.218576 4.286851 3.790675 3.971267 15 H 5.033815 4.429480 5.528000 3.198630 1.895821 6 7 8 9 10 6 O 0.000000 7 O 2.246574 0.000000 8 O 4.728591 3.171888 0.000000 9 O 5.545655 3.939116 2.246219 0.000000 10 H 2.912684 2.675941 2.465584 3.916085 0.000000 11 H 2.207051 3.670893 4.769577 5.517203 2.480841 12 H 3.668690 2.914663 3.198530 2.476363 3.030550 13 H 4.346035 3.910153 2.961638 2.713873 2.600311 14 H 2.347033 0.966505 4.025786 4.770782 3.499142 15 H 6.233374 4.438098 2.328261 0.966113 4.454922 11 12 13 14 15 11 H 0.000000 12 H 3.530673 0.000000 13 H 3.355213 1.742575 0.000000 14 H 4.210263 3.732490 4.844651 0.000000 15 H 6.303743 3.411446 3.545585 5.213528 0.000000 Stoichiometry C4H6O5 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485807 -0.581669 -0.111692 2 6 0 0.693519 0.646925 0.302941 3 8 0 1.475343 1.805379 0.093778 4 6 0 -0.617370 0.820391 -0.455539 5 6 0 -1.777324 0.041409 0.111482 6 8 0 2.688152 -0.586825 -0.153747 7 8 0 0.725591 -1.680162 -0.161635 8 8 0 -1.832018 -0.415471 1.224031 9 8 0 -2.794137 -0.018122 -0.766431 10 1 0 0.451948 0.503101 1.361238 11 1 0 2.394263 1.564668 0.240944 12 1 0 -0.511421 0.588022 -1.510859 13 1 0 -0.885069 1.875064 -0.397091 14 1 0 1.279946 -2.458020 -0.309145 15 1 0 -3.540904 -0.473562 -0.356201 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8326187 1.0612112 0.8880059 Standard basis: def2TZVPP (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 561 primitive gaussians, 414 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 470.7582541150 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 470.7368576748 Hartrees. 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.485807 -0.581669 -0.111692 2 C 2 1.9255 1.100 0.693519 0.646925 0.302941 3 O 3 1.7500 1.100 1.475343 1.805379 0.093778 4 C 4 1.9255 1.100 -0.617370 0.820391 -0.455539 5 C 5 1.9255 1.100 -1.777324 0.041409 0.111482 6 O 6 1.7500 1.100 2.688152 -0.586825 -0.153747 7 O 7 1.7500 1.100 0.725591 -1.680162 -0.161635 8 O 8 1.7500 1.100 -1.832018 -0.415471 1.224031 9 O 9 1.7500 1.100 -2.794137 -0.018122 -0.766431 10 H 10 1.4430 1.100 0.451948 0.503101 1.361238 11 H 11 1.4430 1.100 2.394263 1.564668 0.240944 12 H 12 1.4430 1.100 -0.511421 0.588022 -1.510859 13 H 13 1.4430 1.100 -0.885069 1.875064 -0.397091 14 H 14 1.4430 1.100 1.279946 -2.458020 -0.309145 15 H 15 1.4430 1.100 -3.540904 -0.473562 -0.356201 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8801 LenP2D= 20018. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.35D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "M3.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999724 -0.022629 -0.001374 -0.006217 Ang= -2.69 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 5402892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1342. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1324 627. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1342. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 1092 477. Error on total polarization charges = 0.00832 SCF Done: E(RB3LYP) = -532.453725834 A.U. after 18 cycles NFock= 18 Conv=0.82D-12 -V/T= 2.0043 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8801 LenP2D= 20018. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004842920 -0.012195385 -0.023082769 2 6 0.001360968 0.001142804 0.010700112 3 8 0.003624616 -0.003463158 0.000216288 4 6 -0.000949990 -0.000533321 0.001239503 5 6 0.003830937 0.004229028 0.000940863 6 8 -0.005938059 0.008229515 0.006971206 7 8 0.001489907 0.000606660 0.007966543 8 8 -0.000760293 -0.003766241 -0.002206894 9 8 -0.001877223 0.002639268 0.000804900 10 1 -0.001103488 0.001284636 -0.001852201 11 1 -0.003275110 0.002408478 -0.001745547 12 1 -0.000825564 0.001160909 0.001674378 13 1 0.001886100 -0.000557617 0.000374714 14 1 -0.002430144 0.001252068 -0.000419207 15 1 0.000124422 -0.002437644 -0.001581889 ------------------------------------------------------------------- Cartesian Forces: Max 0.023082769 RMS 0.005127755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007412728 RMS 0.002370046 Search for a local minimum. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.30D-03 DEPred=-1.35D-03 R=-9.59D-01 Trust test=-9.59D-01 RLast= 3.87D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00414 0.00439 0.00743 0.01148 0.01175 Eigenvalues --- 0.02374 0.02423 0.03760 0.04449 0.04949 Eigenvalues --- 0.05451 0.05675 0.08098 0.09774 0.13165 Eigenvalues --- 0.14747 0.16000 0.16121 0.17995 0.19081 Eigenvalues --- 0.22120 0.24307 0.24879 0.25002 0.25674 Eigenvalues --- 0.29940 0.30247 0.32351 0.34068 0.34187 Eigenvalues --- 0.34516 0.38150 0.50795 0.51269 0.51933 Eigenvalues --- 0.55290 0.55939 0.91069 0.95292 RFO step: Lambda=-6.46240607D-04 EMin= 4.14194490D-03 Quartic linear search produced a step of -0.67200. Iteration 1 RMS(Cart)= 0.03661114 RMS(Int)= 0.00137395 Iteration 2 RMS(Cart)= 0.00207849 RMS(Int)= 0.00010297 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00010296 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87157 0.00200 -0.00370 0.01219 0.00849 2.88006 R2 2.27351 0.00741 0.00969 -0.00522 0.00448 2.27799 R3 2.52624 -0.00011 0.00554 -0.00628 -0.00073 2.52551 R4 2.67048 -0.00090 0.01614 -0.01975 -0.00361 2.66687 R5 2.88071 0.00117 0.00182 -0.00178 0.00004 2.88074 R6 2.06926 0.00064 -0.00332 0.00593 0.00260 2.07186 R7 1.81651 0.00438 0.00640 -0.00080 0.00559 1.82211 R8 2.84955 -0.00030 -0.00234 0.00023 -0.00210 2.84745 R9 2.05183 0.00205 0.00304 0.00160 0.00464 2.05646 R10 2.05921 0.00161 0.00083 0.00315 0.00399 2.06319 R11 2.27514 0.00375 0.00745 -0.00487 0.00259 2.27772 R12 2.54109 -0.00107 0.00424 -0.00669 -0.00245 2.53864 R13 1.82643 0.00250 0.00621 -0.00255 0.00365 1.83008 R14 1.82569 0.00267 0.00651 -0.00316 0.00335 1.82904 A1 2.13420 0.00213 0.00958 0.00413 0.01404 2.14825 A2 1.95850 0.00201 0.01048 0.00218 0.01300 1.97150 A3 2.16940 -0.00223 -0.00609 -0.00047 -0.00622 2.16318 A4 1.91128 0.00022 -0.00413 0.00848 0.00439 1.91567 A5 1.98734 0.00085 -0.01332 0.01709 0.00373 1.99107 A6 1.84683 -0.00152 0.00482 -0.00555 -0.00082 1.84602 A7 1.88476 -0.00005 0.00358 -0.00464 -0.00096 1.88379 A8 1.95279 -0.00090 -0.01418 -0.00155 -0.01563 1.93716 A9 1.88190 0.00138 0.02273 -0.01404 0.00862 1.89052 A10 1.87648 -0.00045 -0.00104 -0.00386 -0.00490 1.87158 A11 1.99942 -0.00183 -0.01100 0.00081 -0.01008 1.98933 A12 1.95555 -0.00028 -0.00705 0.00643 -0.00043 1.95512 A13 1.86994 0.00162 0.01481 -0.00838 0.00636 1.87631 A14 1.90708 0.00150 -0.00449 0.01177 0.00749 1.91457 A15 1.86591 -0.00063 0.00282 -0.00600 -0.00326 1.86266 A16 1.85797 -0.00032 0.00693 -0.00651 0.00038 1.85835 A17 2.18764 0.00246 0.00592 0.00240 0.00846 2.19610 A18 1.93804 0.00008 0.00762 -0.00898 -0.00121 1.93684 A19 2.15575 -0.00246 -0.01246 0.00593 -0.00637 2.14937 A20 1.91863 -0.00214 -0.02508 0.01709 -0.00799 1.91064 A21 1.90513 -0.00212 -0.01668 0.00430 -0.01238 1.89275 D1 0.40348 -0.00547 -0.07468 -0.03648 -0.11112 0.29236 D2 2.51530 -0.00480 -0.08188 -0.02467 -0.10658 2.40872 D3 -1.70413 -0.00363 -0.05839 -0.03599 -0.09441 -1.79854 D4 -2.94868 0.00366 0.08354 -0.00776 0.07584 -2.87284 D5 -0.83685 0.00433 0.07634 0.00404 0.08037 -0.75648 D6 1.22690 0.00550 0.09984 -0.00728 0.09255 1.31945 D7 -3.00759 -0.00513 -0.08487 -0.00970 -0.09454 -3.10213 D8 -0.08156 0.00485 0.07685 0.02036 0.09718 0.01562 D9 -0.56413 0.00147 -0.04557 0.07401 0.02850 -0.53563 D10 -2.73699 0.00032 -0.02885 0.05049 0.02170 -2.71529 D11 1.47783 -0.00081 -0.05057 0.07157 0.02087 1.49871 D12 1.47186 -0.00003 0.01501 -0.01805 -0.00306 1.46880 D13 -0.71332 -0.00036 0.03547 -0.04027 -0.00473 -0.71805 D14 -2.74492 -0.00081 0.02198 -0.03083 -0.00882 -2.75374 D15 -2.68475 0.00077 0.00369 0.00063 0.00431 -2.68044 D16 1.41325 0.00044 0.02415 -0.02159 0.00265 1.41589 D17 -0.61835 -0.00001 0.01066 -0.01215 -0.00144 -0.61980 D18 -0.57166 0.00045 0.00201 -0.01192 -0.01003 -0.58169 D19 -2.75685 0.00012 0.02248 -0.03414 -0.01169 -2.76854 D20 1.49474 -0.00033 0.00898 -0.02470 -0.01578 1.47895 D21 0.31971 0.00001 -0.01824 0.03124 0.01310 0.33281 D22 -2.88379 0.00137 0.01120 0.01991 0.03112 -2.85267 D23 2.53012 -0.00054 -0.03940 0.05028 0.01088 2.54100 D24 -0.67338 0.00082 -0.00997 0.03895 0.02890 -0.64448 D25 -1.74897 -0.00050 -0.03206 0.04535 0.01333 -1.73564 D26 1.33072 0.00087 -0.00262 0.03402 0.03134 1.36206 D27 -3.08010 -0.00080 -0.02376 0.01518 -0.00872 -3.08882 D28 0.00093 0.00074 0.00525 0.00396 0.00935 0.01028 Item Value Threshold Converged? Maximum Force 0.007413 0.000450 NO RMS Force 0.002370 0.000300 NO Maximum Displacement 0.141397 0.001800 NO RMS Displacement 0.036601 0.001200 NO Predicted change in Energy=-7.518616D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016907 0.032201 -0.039430 2 6 0 1.506605 0.029280 0.001371 3 8 0 1.985563 1.356363 0.034020 4 6 0 2.095381 -0.711771 1.196384 5 6 0 2.219890 -2.199667 0.993582 6 8 0 -0.665451 1.004842 -0.333529 7 8 0 -0.548572 -1.157945 0.255455 8 8 0 2.215055 -2.769827 -0.068344 9 8 0 2.395313 -2.831718 2.165944 10 1 0 1.828190 -0.481931 -0.913671 11 1 0 1.350467 1.901147 -0.445124 12 1 0 1.543864 -0.511393 2.112862 13 1 0 3.106266 -0.330480 1.353683 14 1 0 -1.512796 -1.108393 0.180028 15 1 0 2.518532 -3.775406 1.989670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524061 0.000000 3 O 2.401808 1.411246 0.000000 4 C 2.557828 1.524424 2.374937 0.000000 5 C 3.324395 2.541940 3.690666 1.506807 0.000000 6 O 1.205461 2.404518 2.699358 3.592991 4.511684 7 O 1.336440 2.387010 3.576677 2.841637 3.048671 8 O 3.582436 2.888210 4.133834 2.418565 1.205319 9 O 4.345631 3.696009 4.717311 2.350358 1.343389 10 H 2.105472 1.096383 2.074176 2.139288 2.596471 11 H 2.351012 1.930706 0.964217 3.174395 4.431980 12 H 2.713643 2.179934 2.829346 1.088234 2.135431 13 H 3.438969 2.125345 2.417214 1.091794 2.099808 14 H 1.893885 3.231563 4.281921 3.769513 3.973121 15 H 5.004355 4.410551 5.517579 3.192839 1.887944 6 7 8 9 10 6 O 0.000000 7 O 2.244596 0.000000 8 O 4.755603 3.215687 0.000000 9 O 5.507707 3.888179 2.242402 0.000000 10 H 2.960626 2.733652 2.469557 3.914991 0.000000 11 H 2.209014 3.668134 4.765235 5.505396 2.475240 12 H 3.628343 2.871633 3.210714 2.472184 3.040003 13 H 4.342306 3.904951 2.960884 2.724227 2.607165 14 H 2.333987 0.968438 4.088878 4.710310 3.570830 15 H 6.195626 4.389274 2.310565 0.967886 4.444428 11 12 13 14 15 11 H 0.000000 12 H 3.521512 0.000000 13 H 3.361353 1.746477 0.000000 14 H 4.200764 3.665436 4.828907 0.000000 15 H 6.286164 3.408656 3.552102 5.161334 0.000000 Stoichiometry C4H6O5 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.482234 -0.596357 -0.032419 2 6 0 0.688690 0.660823 0.303064 3 8 0 1.478601 1.803832 0.055703 4 6 0 -0.607923 0.806753 -0.485205 5 6 0 -1.773632 0.059960 0.109681 6 8 0 2.680837 -0.603317 -0.160629 7 8 0 0.714043 -1.684738 -0.139109 8 8 0 -1.853825 -0.332975 1.246327 9 8 0 -2.765699 -0.075123 -0.786002 10 1 0 0.437731 0.579638 1.367247 11 1 0 2.397137 1.555525 0.211744 12 1 0 -0.485049 0.523717 -1.528779 13 1 0 -0.877490 1.864737 -0.481002 14 1 0 1.270976 -2.456783 -0.316997 15 1 0 -3.511169 -0.515356 -0.353253 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8127550 1.0639585 0.8927585 Standard basis: def2TZVPP (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 561 primitive gaussians, 414 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 470.6874706729 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 470.6660725178 Hartrees. 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.482234 -0.596357 -0.032419 2 C 2 1.9255 1.100 0.688690 0.660823 0.303064 3 O 3 1.7500 1.100 1.478601 1.803832 0.055703 4 C 4 1.9255 1.100 -0.607923 0.806753 -0.485205 5 C 5 1.9255 1.100 -1.773632 0.059960 0.109681 6 O 6 1.7500 1.100 2.680837 -0.603317 -0.160629 7 O 7 1.7500 1.100 0.714043 -1.684738 -0.139109 8 O 8 1.7500 1.100 -1.853825 -0.332975 1.246327 9 O 9 1.7500 1.100 -2.765699 -0.075123 -0.786002 10 H 10 1.4430 1.100 0.437731 0.579638 1.367247 11 H 11 1.4430 1.100 2.397137 1.555525 0.211744 12 H 12 1.4430 1.100 -0.485049 0.523717 -1.528779 13 H 13 1.4430 1.100 -0.877490 1.864737 -0.481002 14 H 14 1.4430 1.100 1.270976 -2.456783 -0.316997 15 H 15 1.4430 1.100 -3.511169 -0.515356 -0.353253 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8804 LenP2D= 20032. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.36D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Lowest energy guess from the checkpoint file: "M3.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999960 -0.007404 0.000438 -0.005042 Ang= -1.03 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999881 0.015237 0.001870 0.001217 Ang= 1.76 deg. Requested convergence on RMS density matrix=1.00D-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 5459403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1339. Iteration 1 A*A^-1 deviation from orthogonality is 1.38D-15 for 1315 509. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1339. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1342 593. Error on total polarization charges = 0.00831 SCF Done: E(RB3LYP) = -532.455692201 A.U. after 17 cycles NFock= 17 Conv=0.65D-12 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8804 LenP2D= 20032. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000939086 -0.002705006 0.001980288 2 6 0.000365505 -0.001036910 0.000171153 3 8 -0.000004435 0.000302131 -0.001026256 4 6 -0.001613657 -0.000475345 0.000394004 5 6 0.000892397 0.002060020 0.001527056 6 8 -0.000585801 0.002752205 -0.001027535 7 8 0.002162133 -0.000840970 0.000049012 8 8 -0.000132481 -0.001331060 -0.001452345 9 8 -0.000682246 0.000103527 0.000598195 10 1 -0.000036521 0.000014812 -0.000276562 11 1 -0.001107574 0.001614636 -0.000036284 12 1 -0.000091629 0.000167252 0.000125514 13 1 0.000351207 -0.000161617 -0.000448911 14 1 -0.000638945 0.000760157 -0.000282345 15 1 0.000182962 -0.001223832 -0.000294985 ------------------------------------------------------------------- Cartesian Forces: Max 0.002752205 RMS 0.001064070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002786844 RMS 0.000845431 Search for a local minimum. Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -6.68D-04 DEPred=-7.52D-04 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 4.2426D-01 7.3636D-01 Trust test= 8.88D-01 RLast= 2.45D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00387 0.00424 0.00654 0.01020 0.01200 Eigenvalues --- 0.02375 0.02422 0.03833 0.04387 0.05269 Eigenvalues --- 0.05486 0.05613 0.08297 0.09690 0.13120 Eigenvalues --- 0.15557 0.16028 0.16338 0.18101 0.21126 Eigenvalues --- 0.22064 0.24332 0.24999 0.25120 0.26140 Eigenvalues --- 0.29946 0.31309 0.32309 0.34083 0.34197 Eigenvalues --- 0.34436 0.40453 0.51109 0.51415 0.52589 Eigenvalues --- 0.55141 0.56030 0.94827 0.95770 RFO step: Lambda=-2.54536391D-04 EMin= 3.86943503D-03 Quartic linear search produced a step of -0.06563. Iteration 1 RMS(Cart)= 0.03393700 RMS(Int)= 0.00046485 Iteration 2 RMS(Cart)= 0.00061682 RMS(Int)= 0.00003927 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00003927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88006 -0.00190 -0.00092 -0.00218 -0.00310 2.87696 R2 2.27799 0.00279 0.00065 0.00037 0.00102 2.27901 R3 2.52551 -0.00059 0.00059 -0.00313 -0.00254 2.52297 R4 2.66687 0.00140 0.00181 -0.00371 -0.00190 2.66497 R5 2.88074 0.00035 0.00017 0.00053 0.00070 2.88144 R6 2.07186 0.00021 -0.00050 0.00241 0.00191 2.07378 R7 1.82211 0.00166 0.00026 0.00205 0.00231 1.82441 R8 2.84745 0.00036 -0.00009 0.00134 0.00125 2.84870 R9 2.05646 0.00018 -0.00001 0.00062 0.00061 2.05707 R10 2.06319 0.00020 -0.00018 0.00128 0.00110 2.06429 R11 2.27772 0.00191 0.00056 -0.00024 0.00032 2.27804 R12 2.53864 0.00073 0.00057 -0.00100 -0.00043 2.53821 R13 1.83008 0.00070 0.00037 -0.00007 0.00029 1.83038 R14 1.82904 0.00127 0.00042 0.00075 0.00117 1.83020 A1 2.14825 -0.00093 0.00001 -0.00339 -0.00337 2.14488 A2 1.97150 -0.00061 0.00017 -0.00284 -0.00266 1.96883 A3 2.16318 0.00153 -0.00019 0.00595 0.00577 2.16895 A4 1.91567 -0.00081 -0.00069 -0.00334 -0.00402 1.91166 A5 1.99107 -0.00160 -0.00155 -0.00225 -0.00379 1.98728 A6 1.84602 0.00045 0.00052 -0.00400 -0.00350 1.84252 A7 1.88379 0.00199 0.00041 0.00823 0.00866 1.89245 A8 1.93716 -0.00037 -0.00036 0.00275 0.00237 1.93953 A9 1.89052 0.00028 0.00165 -0.00151 0.00012 1.89064 A10 1.87158 0.00124 0.00022 0.00609 0.00631 1.87789 A11 1.98933 0.00010 -0.00041 0.00146 0.00105 1.99039 A12 1.95512 -0.00022 -0.00066 0.00073 0.00008 1.95521 A13 1.87631 0.00003 0.00103 -0.00332 -0.00229 1.87401 A14 1.91457 0.00005 -0.00093 0.00369 0.00277 1.91734 A15 1.86266 -0.00012 0.00049 -0.00285 -0.00236 1.86030 A16 1.85835 0.00017 0.00065 -0.00023 0.00041 1.85876 A17 2.19610 -0.00002 0.00002 0.00044 0.00029 2.19639 A18 1.93684 0.00112 0.00082 0.00139 0.00204 1.93888 A19 2.14937 -0.00108 -0.00080 -0.00052 -0.00149 2.14788 A20 1.91064 -0.00140 -0.00193 -0.00077 -0.00269 1.90794 A21 1.89275 -0.00012 -0.00082 0.00227 0.00145 1.89420 D1 0.29236 -0.00039 -0.00000 -0.01206 -0.01206 0.28030 D2 2.40872 0.00048 -0.00100 -0.00543 -0.00644 2.40227 D3 -1.79854 0.00022 0.00049 -0.01124 -0.01075 -1.80929 D4 -2.87284 -0.00070 0.00318 -0.02514 -0.02194 -2.89479 D5 -0.75648 0.00017 0.00218 -0.01851 -0.01633 -0.77281 D6 1.31945 -0.00009 0.00368 -0.02432 -0.02064 1.29881 D7 -3.10213 0.00020 -0.00208 0.00930 0.00723 -3.09490 D8 0.01562 -0.00014 0.00113 -0.00407 -0.00296 0.01266 D9 -0.53563 0.00011 -0.00632 0.05613 0.04981 -0.48582 D10 -2.71529 0.00130 -0.00424 0.05562 0.05139 -2.66390 D11 1.49871 -0.00005 -0.00631 0.05082 0.04449 1.54320 D12 1.46880 0.00004 0.00167 -0.02837 -0.02670 1.44210 D13 -0.71805 0.00008 0.00377 -0.03518 -0.03140 -0.74944 D14 -2.75374 -0.00003 0.00272 -0.03328 -0.03055 -2.78428 D15 -2.68044 -0.00060 0.00008 -0.02812 -0.02805 -2.70849 D16 1.41589 -0.00056 0.00218 -0.03493 -0.03275 1.38315 D17 -0.61980 -0.00067 0.00114 -0.03303 -0.03190 -0.65169 D18 -0.58169 0.00025 0.00085 -0.02098 -0.02013 -0.60182 D19 -2.76854 0.00029 0.00296 -0.02779 -0.02483 -2.79337 D20 1.47895 0.00019 0.00191 -0.02589 -0.02398 1.45497 D21 0.33281 0.00003 -0.00264 0.01454 0.01190 0.34471 D22 -2.85267 0.00050 -0.00095 0.04757 0.04663 -2.80604 D23 2.54100 -0.00015 -0.00456 0.01967 0.01510 2.55610 D24 -0.64448 0.00032 -0.00287 0.05270 0.04984 -0.59464 D25 -1.73564 0.00001 -0.00401 0.01971 0.01570 -1.71994 D26 1.36206 0.00048 -0.00231 0.05274 0.05043 1.41250 D27 -3.08882 -0.00022 -0.00175 -0.01166 -0.01340 -3.10221 D28 0.01028 0.00026 -0.00010 0.02036 0.02025 0.03052 Item Value Threshold Converged? Maximum Force 0.002787 0.000450 NO RMS Force 0.000845 0.000300 NO Maximum Displacement 0.127620 0.001800 NO RMS Displacement 0.033873 0.001200 NO Predicted change in Energy=-1.337763D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006505 0.022156 -0.031980 2 6 0 1.515561 0.036395 -0.002361 3 8 0 1.974116 1.369735 0.024391 4 6 0 2.116319 -0.703932 1.187598 5 6 0 2.220919 -2.195243 0.993909 6 8 0 -0.665225 0.992807 -0.311922 7 8 0 -0.518224 -1.179988 0.242758 8 8 0 2.203303 -2.772616 -0.064172 9 8 0 2.351275 -2.827609 2.171706 10 1 0 1.832809 -0.472629 -0.921341 11 1 0 1.307912 1.916261 -0.410984 12 1 0 1.585719 -0.487623 2.113140 13 1 0 3.135671 -0.334508 1.320763 14 1 0 -1.483249 -1.141924 0.168917 15 1 0 2.450999 -3.775983 2.002478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522421 0.000000 3 O 2.396249 1.410242 0.000000 4 C 2.553617 1.524794 2.381884 0.000000 5 C 3.306165 2.543677 3.702694 1.507469 0.000000 6 O 1.206002 2.401329 2.687249 3.586708 4.494294 7 O 1.335098 2.382426 3.572189 2.839044 3.016268 8 O 3.563010 2.892638 4.149631 2.419493 1.205489 9 O 4.305406 3.691545 4.729789 2.352376 1.343162 10 H 2.102107 1.097396 2.075737 2.140445 2.605036 11 H 2.336443 1.934938 0.965438 3.174019 4.439793 12 H 2.719668 2.180564 2.821968 1.088556 2.138252 13 H 3.439534 2.124378 2.436029 1.092376 2.099033 14 H 1.891088 3.226552 4.275827 3.766489 3.938394 15 H 4.960263 4.407795 5.533413 3.195863 1.889150 6 7 8 9 10 6 O 0.000000 7 O 2.247290 0.000000 8 O 4.740068 3.168183 0.000000 9 O 5.464728 3.830081 2.241443 0.000000 10 H 2.959573 2.717138 2.482326 3.921948 0.000000 11 H 2.180791 3.653615 4.786185 5.501199 2.498555 12 H 3.624824 2.899013 3.216098 2.462730 3.044561 13 H 4.344449 3.902292 2.954949 2.748623 2.596837 14 H 2.336117 0.968594 4.037840 4.642873 3.554273 15 H 6.148875 4.318807 2.310658 0.968503 4.454551 11 12 13 14 15 11 H 0.000000 12 H 3.496718 0.000000 13 H 3.377220 1.747472 0.000000 14 H 4.180832 3.691432 4.828364 0.000000 15 H 6.287534 3.402097 3.574530 5.077255 0.000000 Stoichiometry C4H6O5 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.460093 -0.609016 -0.037148 2 6 0 0.700136 0.664055 0.308570 3 8 0 1.520566 1.784393 0.062561 4 6 0 -0.599112 0.837676 -0.470409 5 6 0 -1.768939 0.085348 0.110945 6 8 0 2.657016 -0.638421 -0.181896 7 8 0 0.666336 -1.679381 -0.119355 8 8 0 -1.853328 -0.324202 1.241587 9 8 0 -2.743042 -0.072510 -0.800257 10 1 0 0.454566 0.580128 1.374838 11 1 0 2.438060 1.502981 0.167830 12 1 0 -0.481608 0.583025 -1.522217 13 1 0 -0.861375 1.897518 -0.435229 14 1 0 1.204580 -2.464399 -0.298839 15 1 0 -3.487675 -0.526667 -0.379234 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8094716 1.0732580 0.8991184 Standard basis: def2TZVPP (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 561 primitive gaussians, 414 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 471.3727528662 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 471.3513024736 Hartrees. 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.460093 -0.609016 -0.037148 2 C 2 1.9255 1.100 0.700136 0.664055 0.308570 3 O 3 1.7500 1.100 1.520566 1.784393 0.062561 4 C 4 1.9255 1.100 -0.599112 0.837676 -0.470409 5 C 5 1.9255 1.100 -1.768939 0.085348 0.110945 6 O 6 1.7500 1.100 2.657016 -0.638421 -0.181896 7 O 7 1.7500 1.100 0.666336 -1.679381 -0.119355 8 O 8 1.7500 1.100 -1.853328 -0.324202 1.241587 9 O 9 1.7500 1.100 -2.743042 -0.072510 -0.800257 10 H 10 1.4430 1.100 0.454566 0.580128 1.374838 11 H 11 1.4430 1.100 2.438060 1.502981 0.167830 12 H 12 1.4430 1.100 -0.481608 0.583025 -1.522217 13 H 13 1.4430 1.100 -0.861375 1.897518 -0.435229 14 H 14 1.4430 1.100 1.204580 -2.464399 -0.298839 15 H 15 1.4430 1.100 -3.487675 -0.526667 -0.379234 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8810 LenP2D= 20054. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.36D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "M3.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999982 -0.000684 0.000014 0.005940 Ang= -0.69 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 5402892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1306. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1308 844. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1306. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1071 497. Error on total polarization charges = 0.00832 SCF Done: E(RB3LYP) = -532.455821643 A.U. after 17 cycles NFock= 17 Conv=0.86D-12 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8810 LenP2D= 20054. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001883555 -0.002252957 0.000280978 2 6 -0.000677092 -0.001137327 -0.000573970 3 8 0.001287380 0.000774965 -0.000581368 4 6 0.001069159 0.000189448 0.000457698 5 6 -0.004193846 0.001242237 0.001381614 6 8 -0.001304939 0.001842126 -0.000227840 7 8 0.000345520 -0.000291107 0.000252239 8 8 0.001903348 -0.000752000 -0.001528788 9 8 0.000891393 0.000039663 0.000871710 10 1 0.000202586 0.000465668 0.000220647 11 1 -0.000871564 0.000111058 0.000351146 12 1 -0.000043074 -0.000108981 -0.000196510 13 1 0.000110820 0.000100520 -0.000248348 14 1 -0.000681344 0.000370703 -0.000077770 15 1 0.000078098 -0.000594016 -0.000381440 ------------------------------------------------------------------- Cartesian Forces: Max 0.004193846 RMS 0.001072448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002248755 RMS 0.000574190 Search for a local minimum. Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.29D-04 DEPred=-1.34D-04 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 7.1352D-01 4.6897D-01 Trust test= 9.68D-01 RLast= 1.56D-01 DXMaxT set to 4.69D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00158 0.00421 0.00528 0.00956 0.02372 Eigenvalues --- 0.02415 0.03018 0.04088 0.04699 0.05373 Eigenvalues --- 0.05495 0.05772 0.08206 0.09689 0.13098 Eigenvalues --- 0.15821 0.16037 0.16741 0.18305 0.20552 Eigenvalues --- 0.22046 0.24677 0.24986 0.25431 0.26852 Eigenvalues --- 0.29947 0.31460 0.32422 0.34095 0.34182 Eigenvalues --- 0.34590 0.40962 0.51086 0.51338 0.51861 Eigenvalues --- 0.55506 0.55976 0.94169 0.95817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-4.22445880D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.06232587 RMS(Int)= 0.00317247 Iteration 2 RMS(Cart)= 0.00354820 RMS(Int)= 0.00018141 Iteration 3 RMS(Cart)= 0.00001275 RMS(Int)= 0.00018118 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87696 -0.00024 -0.00620 0.00366 -0.00254 2.87442 R2 2.27901 0.00225 0.00205 -0.00137 0.00068 2.27970 R3 2.52297 0.00009 -0.00507 -0.00283 -0.00791 2.51506 R4 2.66497 0.00097 -0.00379 -0.00708 -0.01087 2.65410 R5 2.88144 0.00015 0.00140 -0.00032 0.00108 2.88252 R6 2.07378 -0.00034 0.00383 0.00143 0.00526 2.07903 R7 1.82441 0.00051 0.00461 -0.00076 0.00385 1.82826 R8 2.84870 -0.00007 0.00250 0.00041 0.00291 2.85162 R9 2.05707 -0.00017 0.00121 -0.00069 0.00052 2.05759 R10 2.06429 0.00011 0.00220 0.00101 0.00321 2.06750 R11 2.27804 0.00167 0.00064 -0.00143 -0.00078 2.27726 R12 2.53821 0.00079 -0.00086 -0.00153 -0.00239 2.53582 R13 1.83038 0.00070 0.00059 -0.00084 -0.00025 1.83013 R14 1.83020 0.00066 0.00233 -0.00118 0.00115 1.83136 A1 2.14488 -0.00035 -0.00674 -0.00163 -0.00842 2.13646 A2 1.96883 0.00090 -0.00533 0.00250 -0.00287 1.96596 A3 2.16895 -0.00054 0.01154 0.00004 0.01154 2.18049 A4 1.91166 -0.00006 -0.00804 0.00145 -0.00656 1.90509 A5 1.98728 -0.00074 -0.00758 0.00453 -0.00305 1.98423 A6 1.84252 0.00034 -0.00699 -0.00039 -0.00743 1.83510 A7 1.89245 0.00046 0.01731 -0.00118 0.01611 1.90856 A8 1.93953 -0.00032 0.00475 0.00090 0.00557 1.94510 A9 1.89064 0.00031 0.00024 -0.00532 -0.00521 1.88543 A10 1.87789 -0.00062 0.01262 -0.00474 0.00787 1.88576 A11 1.99039 -0.00017 0.00211 0.00175 0.00381 1.99420 A12 1.95521 -0.00016 0.00016 0.00125 0.00134 1.95655 A13 1.87401 0.00009 -0.00458 -0.00454 -0.00913 1.86488 A14 1.91734 0.00009 0.00553 0.00389 0.00939 1.92673 A15 1.86030 0.00008 -0.00472 -0.00133 -0.00605 1.85425 A16 1.85876 0.00010 0.00083 -0.00169 -0.00084 1.85792 A17 2.19639 -0.00023 0.00058 -0.00171 -0.00195 2.19444 A18 1.93888 0.00073 0.00408 -0.00179 0.00147 1.94035 A19 2.14788 -0.00050 -0.00299 0.00247 -0.00134 2.14654 A20 1.90794 -0.00062 -0.00539 0.00707 0.00168 1.90963 A21 1.89420 -0.00049 0.00291 0.00221 0.00512 1.89931 D1 0.28030 -0.00025 -0.02412 -0.02580 -0.04990 0.23040 D2 2.40227 -0.00021 -0.01289 -0.02314 -0.03604 2.36624 D3 -1.80929 -0.00003 -0.02151 -0.02739 -0.04891 -1.85820 D4 -2.89479 0.00004 -0.04389 0.00332 -0.04055 -2.93533 D5 -0.77281 0.00007 -0.03266 0.00599 -0.02669 -0.79950 D6 1.29881 0.00026 -0.04128 0.00173 -0.03956 1.25925 D7 -3.09490 -0.00020 0.01447 -0.01495 -0.00048 -3.09538 D8 0.01266 0.00009 -0.00592 0.01460 0.00869 0.02134 D9 -0.48582 0.00013 0.09962 0.06053 0.16016 -0.32566 D10 -2.66390 0.00080 0.10278 0.05472 0.15758 -2.50632 D11 1.54320 0.00032 0.08899 0.06145 0.15036 1.69356 D12 1.44210 0.00011 -0.05340 -0.00094 -0.05433 1.38778 D13 -0.74944 0.00026 -0.06280 -0.00873 -0.07152 -0.82096 D14 -2.78428 0.00017 -0.06110 -0.00461 -0.06570 -2.84998 D15 -2.70849 -0.00013 -0.05609 0.00310 -0.05300 -2.76149 D16 1.38315 0.00002 -0.06549 -0.00469 -0.07019 1.31296 D17 -0.65169 -0.00007 -0.06379 -0.00057 -0.06437 -0.71606 D18 -0.60182 -0.00008 -0.04026 0.00038 -0.03988 -0.64170 D19 -2.79337 0.00007 -0.04966 -0.00741 -0.05707 -2.85044 D20 1.45497 -0.00001 -0.04796 -0.00328 -0.05125 1.40372 D21 0.34471 0.00108 0.02379 0.10077 0.12451 0.46922 D22 -2.80604 -0.00037 0.09326 -0.02366 0.06961 -2.73643 D23 2.55610 0.00081 0.03020 0.10703 0.13725 2.69335 D24 -0.59464 -0.00064 0.09967 -0.01739 0.08234 -0.51230 D25 -1.71994 0.00101 0.03140 0.10627 0.13764 -1.58231 D26 1.41250 -0.00044 0.10087 -0.01815 0.08273 1.49522 D27 -3.10221 0.00072 -0.02679 0.06611 0.03935 -3.06287 D28 0.03052 -0.00068 0.04050 -0.05426 -0.01379 0.01673 Item Value Threshold Converged? Maximum Force 0.002249 0.000450 NO RMS Force 0.000574 0.000300 NO Maximum Displacement 0.203229 0.001800 NO RMS Displacement 0.062100 0.001200 NO Predicted change in Energy=-2.473226D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005830 0.010596 -0.031718 2 6 0 1.526472 0.043620 -0.016430 3 8 0 1.958281 1.380033 -0.004848 4 6 0 2.143675 -0.697261 1.165474 5 6 0 2.197709 -2.195972 0.997959 6 8 0 -0.659835 0.989118 -0.265594 7 8 0 -0.482708 -1.203906 0.208382 8 8 0 2.249295 -2.785369 -0.051877 9 8 0 2.261408 -2.814607 2.187045 10 1 0 1.834401 -0.470623 -0.938994 11 1 0 1.224076 1.934825 -0.303440 12 1 0 1.663422 -0.437854 2.107609 13 1 0 3.181681 -0.360507 1.243802 14 1 0 -1.448903 -1.180239 0.146520 15 1 0 2.366596 -3.766552 2.039008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521078 0.000000 3 O 2.384983 1.404490 0.000000 4 C 2.550434 1.525366 2.391480 0.000000 5 C 3.276204 2.548591 3.721661 1.509012 0.000000 6 O 1.206363 2.394993 2.659950 3.570924 4.461717 7 O 1.330914 2.375641 3.560988 2.840881 2.965175 8 O 3.584824 2.920087 4.175820 2.419359 1.205075 9 O 4.241735 3.683055 4.742498 2.353853 1.341899 10 H 2.097235 1.100177 2.076753 2.139112 2.619276 11 H 2.293603 1.936614 0.967475 3.151388 4.439041 12 H 2.743253 2.182227 2.802522 1.088831 2.146571 13 H 3.442485 2.119249 2.466843 1.094073 2.097039 14 H 1.888413 3.221373 4.264600 3.765389 3.880006 15 H 4.912023 4.409994 5.552604 3.198953 1.891832 6 7 8 9 10 6 O 0.000000 7 O 2.250640 0.000000 8 O 4.770269 3.167428 0.000000 9 O 5.386782 3.746951 2.239146 0.000000 10 H 2.967411 2.687596 2.513396 3.930485 0.000000 11 H 2.108297 3.609253 4.836795 5.462204 2.561758 12 H 3.614673 2.966441 3.243063 2.452112 3.051573 13 H 4.342466 3.900150 2.903116 2.785537 2.567467 14 H 2.344904 0.968463 4.036394 4.538867 3.530153 15 H 6.089899 4.246985 2.312636 0.969112 4.473799 11 12 13 14 15 11 H 0.000000 12 H 3.411127 0.000000 13 H 3.390387 1.748502 0.000000 14 H 4.129274 3.752809 4.828903 0.000000 15 H 6.268821 3.402851 3.591359 4.982827 0.000000 Stoichiometry C4H6O5 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435969 -0.627007 -0.024762 2 6 0 0.716341 0.669522 0.314099 3 8 0 1.575026 1.752288 0.063363 4 6 0 -0.585096 0.867524 -0.456484 5 6 0 -1.757267 0.095357 0.097492 6 8 0 2.626294 -0.675220 -0.214802 7 8 0 0.616388 -1.675210 -0.054563 8 8 0 -1.895155 -0.247826 1.244409 9 8 0 -2.693333 -0.105472 -0.842796 10 1 0 0.470197 0.590587 1.383479 11 1 0 2.480741 1.414185 0.026274 12 1 0 -0.466328 0.665818 -1.519857 13 1 0 -0.847344 1.926120 -0.369326 14 1 0 1.127388 -2.478423 -0.232460 15 1 0 -3.458099 -0.539138 -0.435063 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8061293 1.0804765 0.9072441 Standard basis: def2TZVPP (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 561 primitive gaussians, 414 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.1821787642 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 472.1606779392 Hartrees. 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.435969 -0.627007 -0.024762 2 C 2 1.9255 1.100 0.716341 0.669522 0.314099 3 O 3 1.7500 1.100 1.575026 1.752288 0.063363 4 C 4 1.9255 1.100 -0.585096 0.867524 -0.456484 5 C 5 1.9255 1.100 -1.757267 0.095357 0.097492 6 O 6 1.7500 1.100 2.626294 -0.675220 -0.214802 7 O 7 1.7500 1.100 0.616388 -1.675210 -0.054563 8 O 8 1.7500 1.100 -1.895155 -0.247826 1.244409 9 O 9 1.7500 1.100 -2.693333 -0.105472 -0.842796 10 H 10 1.4430 1.100 0.470197 0.590587 1.383479 11 H 11 1.4430 1.100 2.480741 1.414185 0.026274 12 H 12 1.4430 1.100 -0.466328 0.665818 -1.519857 13 H 13 1.4430 1.100 -0.847344 1.926120 -0.369326 14 H 14 1.4430 1.100 1.127388 -2.478423 -0.232460 15 H 15 1.4430 1.100 -3.458099 -0.539138 -0.435063 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8815 LenP2D= 20068. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.41D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "M3.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999934 0.008407 0.002522 0.007346 Ang= 1.31 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 5427075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1344. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1335 172. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1344. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1326 539. Error on total polarization charges = 0.00834 SCF Done: E(RB3LYP) = -532.455938125 A.U. after 18 cycles NFock= 18 Conv=0.50D-12 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8815 LenP2D= 20068. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004835904 -0.000238953 0.001106417 2 6 -0.003528892 -0.004137150 -0.003056362 3 8 0.003851320 0.003571912 -0.000163980 4 6 0.001044369 0.001026140 0.001239123 5 6 0.002771452 0.002510949 0.001273471 6 8 -0.003271024 0.000931820 -0.000192280 7 8 -0.002136799 -0.001421886 -0.000121560 8 8 -0.000692138 -0.000838731 -0.002601481 9 8 -0.000919655 -0.000455485 0.002364390 10 1 0.000736616 0.001885655 0.001217914 11 1 -0.000343394 -0.001899198 0.000342320 12 1 -0.000506481 -0.000249608 -0.000742590 13 1 -0.000551157 -0.000750550 -0.000037517 14 1 -0.001033530 0.000027121 0.000153953 15 1 -0.000256592 0.000037966 -0.000781817 ------------------------------------------------------------------- Cartesian Forces: Max 0.004835904 RMS 0.001863194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003707610 RMS 0.001201254 Search for a local minimum. Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -1.16D-04 DEPred=-2.47D-04 R= 4.71D-01 Trust test= 4.71D-01 RLast= 4.36D-01 DXMaxT set to 4.69D-01 ITU= 0 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00121 0.00435 0.00523 0.00977 0.02384 Eigenvalues --- 0.02433 0.03796 0.04318 0.04723 0.05411 Eigenvalues --- 0.05526 0.05882 0.08204 0.09734 0.13182 Eigenvalues --- 0.15577 0.16034 0.16896 0.19286 0.19967 Eigenvalues --- 0.22097 0.24648 0.25104 0.25238 0.28388 Eigenvalues --- 0.29953 0.32060 0.34085 0.34171 0.34252 Eigenvalues --- 0.39125 0.40856 0.50745 0.51394 0.52436 Eigenvalues --- 0.55795 0.57934 0.92977 0.95752 RFO step: Lambda=-2.85940674D-04 EMin= 1.20608263D-03 Quartic linear search produced a step of -0.33253. Iteration 1 RMS(Cart)= 0.03096011 RMS(Int)= 0.00069760 Iteration 2 RMS(Cart)= 0.00090460 RMS(Int)= 0.00001442 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00001442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87442 0.00161 0.00084 -0.00014 0.00070 2.87512 R2 2.27970 0.00260 -0.00023 0.00357 0.00334 2.28303 R3 2.51506 0.00244 0.00263 -0.00156 0.00107 2.51613 R4 2.65410 0.00267 0.00361 0.00032 0.00394 2.65804 R5 2.88252 0.00029 -0.00036 0.00156 0.00121 2.88373 R6 2.07903 -0.00169 -0.00175 -0.00041 -0.00216 2.07687 R7 1.82826 -0.00094 -0.00128 0.00209 0.00080 1.82907 R8 2.85162 -0.00124 -0.00097 -0.00061 -0.00158 2.85004 R9 2.05759 -0.00048 -0.00017 -0.00053 -0.00070 2.05689 R10 2.06750 -0.00076 -0.00107 0.00052 -0.00055 2.06695 R11 2.27726 0.00265 0.00026 0.00238 0.00264 2.27990 R12 2.53582 0.00154 0.00079 0.00125 0.00204 2.53787 R13 1.83013 0.00102 0.00008 0.00188 0.00196 1.83209 R14 1.83136 0.00005 -0.00038 0.00175 0.00137 1.83272 A1 2.13646 0.00131 0.00280 -0.00248 0.00033 2.13678 A2 1.96596 0.00240 0.00095 0.00446 0.00542 1.97138 A3 2.18049 -0.00371 -0.00384 -0.00197 -0.00580 2.17468 A4 1.90509 0.00155 0.00218 -0.00142 0.00076 1.90585 A5 1.98423 -0.00116 0.00101 -0.00798 -0.00696 1.97727 A6 1.83510 0.00071 0.00247 0.00479 0.00728 1.84238 A7 1.90856 -0.00093 -0.00536 0.00614 0.00078 1.90934 A8 1.94510 -0.00092 -0.00185 -0.00486 -0.00670 1.93840 A9 1.88543 0.00075 0.00173 0.00298 0.00475 1.89017 A10 1.88576 -0.00312 -0.00262 -0.00636 -0.00898 1.87678 A11 1.99420 -0.00083 -0.00127 -0.00157 -0.00283 1.99137 A12 1.95655 -0.00042 -0.00045 -0.00368 -0.00411 1.95244 A13 1.86488 0.00092 0.00304 0.00092 0.00396 1.86884 A14 1.92673 0.00056 -0.00312 0.00476 0.00164 1.92837 A15 1.85425 -0.00031 0.00201 -0.00434 -0.00233 1.85192 A16 1.85792 0.00016 0.00028 0.00414 0.00442 1.86233 A17 2.19444 -0.00098 0.00065 -0.00303 -0.00243 2.19201 A18 1.94035 0.00074 -0.00049 0.00522 0.00468 1.94503 A19 2.14654 0.00030 0.00045 -0.00113 -0.00074 2.14580 A20 1.90963 0.00008 -0.00056 -0.00248 -0.00304 1.90659 A21 1.89931 -0.00143 -0.00170 -0.00379 -0.00549 1.89382 D1 0.23040 0.00020 0.01659 -0.03960 -0.02302 0.20739 D2 2.36624 -0.00065 0.01198 -0.03822 -0.02623 2.34001 D3 -1.85820 0.00009 0.01626 -0.03582 -0.01957 -1.87777 D4 -2.93533 0.00024 0.01348 -0.03906 -0.02558 -2.96091 D5 -0.79950 -0.00061 0.00887 -0.03768 -0.02879 -0.82829 D6 1.25925 0.00014 0.01315 -0.03529 -0.02213 1.23712 D7 -3.09538 -0.00026 0.00016 -0.00328 -0.00311 -3.09849 D8 0.02134 -0.00013 -0.00289 -0.00273 -0.00563 0.01571 D9 -0.32566 -0.00062 -0.05326 0.10124 0.04798 -0.27769 D10 -2.50632 0.00041 -0.05240 0.10808 0.05566 -2.45066 D11 1.69356 0.00065 -0.05000 0.10343 0.05344 1.74701 D12 1.38778 0.00021 0.01806 -0.01290 0.00516 1.39294 D13 -0.82096 0.00048 0.02378 -0.01499 0.00878 -0.81218 D14 -2.84998 -0.00004 0.02185 -0.01856 0.00328 -2.84670 D15 -2.76149 0.00073 0.01762 -0.01571 0.00192 -2.75957 D16 1.31296 0.00100 0.02334 -0.01780 0.00554 1.31849 D17 -0.71606 0.00048 0.02140 -0.02136 0.00004 -0.71602 D18 -0.64170 -0.00049 0.01326 -0.01614 -0.00286 -0.64457 D19 -2.85044 -0.00021 0.01898 -0.01823 0.00075 -2.84969 D20 1.40372 -0.00073 0.01704 -0.02179 -0.00474 1.39898 D21 0.46922 0.00003 -0.04140 0.07466 0.03327 0.50249 D22 -2.73643 0.00124 -0.02315 0.09295 0.06981 -2.66663 D23 2.69335 -0.00074 -0.04564 0.07242 0.02678 2.72013 D24 -0.51230 0.00047 -0.02738 0.09071 0.06331 -0.44899 D25 -1.58231 -0.00044 -0.04577 0.07727 0.03151 -1.55080 D26 1.49522 0.00077 -0.02751 0.09556 0.06805 1.56327 D27 -3.06287 -0.00078 -0.01308 -0.00713 -0.02024 -3.08311 D28 0.01673 0.00034 0.00459 0.01047 0.01508 0.03181 Item Value Threshold Converged? Maximum Force 0.003708 0.000450 NO RMS Force 0.001201 0.000300 NO Maximum Displacement 0.129741 0.001800 NO RMS Displacement 0.030873 0.001200 NO Predicted change in Energy=-1.908006D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011694 0.000232 -0.020371 2 6 0 1.532589 0.040822 -0.026191 3 8 0 1.959482 1.381048 -0.028635 4 6 0 2.160151 -0.688805 1.158079 5 6 0 2.219262 -2.187194 0.997052 6 8 0 -0.663355 0.980347 -0.228363 7 8 0 -0.474319 -1.219170 0.202546 8 8 0 2.300021 -2.778080 -0.051712 9 8 0 2.205025 -2.809775 2.186922 10 1 0 1.837688 -0.472565 -0.948808 11 1 0 1.201294 1.928091 -0.279089 12 1 0 1.678545 -0.425361 2.097971 13 1 0 3.197676 -0.350246 1.230742 14 1 0 -1.442294 -1.190676 0.156198 15 1 0 2.297940 -3.763367 2.036559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521448 0.000000 3 O 2.387593 1.406573 0.000000 4 C 2.545464 1.526004 2.394337 0.000000 5 C 3.270067 2.546096 3.721810 1.508175 0.000000 6 O 1.208130 2.397030 2.660776 3.560966 4.454709 7 O 1.331481 2.380669 3.569029 2.852151 2.970469 8 O 3.599505 2.921612 4.173110 2.418311 1.206473 9 O 4.192729 3.670959 4.746786 2.357762 1.342981 10 H 2.102328 1.099033 2.073025 2.142363 2.621435 11 H 2.280071 1.932743 0.967901 3.135762 4.427229 12 H 2.728900 2.179609 2.804370 1.088459 2.146730 13 H 3.440727 2.122577 2.473163 1.093783 2.094345 14 H 1.887728 3.224870 4.268490 3.772698 3.886781 15 H 4.860305 4.394606 5.553790 3.200569 1.889732 6 7 8 9 10 6 O 0.000000 7 O 2.249287 0.000000 8 O 4.789423 3.192461 0.000000 9 O 5.331625 3.694138 2.240873 0.000000 10 H 2.980807 2.688570 2.516731 3.928140 0.000000 11 H 2.092297 3.597903 4.838073 5.434708 2.572289 12 H 3.587804 2.976171 3.246946 2.443465 3.051298 13 H 4.336707 3.910980 2.888746 2.819382 2.571959 14 H 2.338370 0.969502 4.070380 4.477527 3.534827 15 H 6.033404 4.185925 2.309041 0.969836 4.466948 11 12 13 14 15 11 H 0.000000 12 H 3.378893 0.000000 13 H 3.384664 1.750854 0.000000 14 H 4.111537 3.754440 4.836351 0.000000 15 H 6.241599 3.395542 3.620533 4.913639 0.000000 Stoichiometry C4H6O5 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.421555 -0.634392 -0.011086 2 6 0 0.717853 0.675684 0.310327 3 8 0 1.590989 1.746479 0.046741 4 6 0 -0.576954 0.872989 -0.472765 5 6 0 -1.757894 0.123245 0.091024 6 8 0 2.609446 -0.696905 -0.222237 7 8 0 0.599527 -1.681760 0.000427 8 8 0 -1.916693 -0.166618 1.251342 9 8 0 -2.656791 -0.166444 -0.863786 10 1 0 0.469700 0.622429 1.379653 11 1 0 2.484831 1.382516 -0.026827 12 1 0 -0.450310 0.645168 -1.529553 13 1 0 -0.832640 1.934521 -0.408446 14 1 0 1.108168 -2.488992 -0.171610 15 1 0 -3.418931 -0.598815 -0.448117 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7799172 1.0866086 0.9120360 Standard basis: def2TZVPP (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 561 primitive gaussians, 414 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.1924653938 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 472.1709507537 Hartrees. 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.421555 -0.634392 -0.011086 2 C 2 1.9255 1.100 0.717853 0.675684 0.310327 3 O 3 1.7500 1.100 1.590989 1.746479 0.046741 4 C 4 1.9255 1.100 -0.576954 0.872989 -0.472765 5 C 5 1.9255 1.100 -1.757894 0.123245 0.091024 6 O 6 1.7500 1.100 2.609446 -0.696905 -0.222237 7 O 7 1.7500 1.100 0.599527 -1.681760 0.000427 8 O 8 1.7500 1.100 -1.916693 -0.166618 1.251342 9 O 9 1.7500 1.100 -2.656791 -0.166444 -0.863786 10 H 10 1.4430 1.100 0.469700 0.622429 1.379653 11 H 11 1.4430 1.100 2.484831 1.382516 -0.026827 12 H 12 1.4430 1.100 -0.450310 0.645168 -1.529553 13 H 13 1.4430 1.100 -0.832640 1.934521 -0.408446 14 H 14 1.4430 1.100 1.108168 -2.488992 -0.171610 15 H 15 1.4430 1.100 -3.418931 -0.598815 -0.448117 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8818 LenP2D= 20091. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.44D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "M3.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999899 0.013882 0.001984 0.002415 Ang= 1.63 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 5443227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1334. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 1226 152. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1334. Iteration 1 A^-1*A deviation from orthogonality is 1.09D-15 for 1323 1265. Error on total polarization charges = 0.00835 SCF Done: E(RB3LYP) = -532.456186057 A.U. after 17 cycles NFock= 17 Conv=0.76D-12 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8818 LenP2D= 20091. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002279037 0.001271038 -0.000530436 2 6 -0.002541959 -0.003081791 -0.002304860 3 8 0.001987080 0.002475997 -0.000240056 4 6 0.002437027 0.000431772 0.001297672 5 6 -0.002462383 0.000519479 0.000317466 6 8 -0.001214270 -0.000457235 0.000542472 7 8 -0.001600768 -0.000900830 0.000028257 8 8 0.001039141 0.000200879 -0.000715413 9 8 0.000539561 -0.000573168 0.000838714 10 1 0.000423970 0.001241877 0.001164093 11 1 0.000128528 -0.001210385 0.000265593 12 1 -0.000206714 -0.000384266 -0.000452339 13 1 -0.000608012 0.000030715 -0.000156066 14 1 -0.000032621 -0.000082160 0.000244306 15 1 -0.000167617 0.000518079 -0.000299403 ------------------------------------------------------------------- Cartesian Forces: Max 0.003081791 RMS 0.001219498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001890291 RMS 0.000670345 Search for a local minimum. Step number 7 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -2.48D-04 DEPred=-1.91D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 7.8871D-01 5.1546D-01 Trust test= 1.30D+00 RLast= 1.72D-01 DXMaxT set to 5.15D-01 ITU= 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00438 0.00533 0.00985 0.02374 Eigenvalues --- 0.02420 0.03672 0.04392 0.05294 0.05390 Eigenvalues --- 0.05639 0.05716 0.08235 0.09770 0.13486 Eigenvalues --- 0.15035 0.16033 0.16565 0.18567 0.19351 Eigenvalues --- 0.22258 0.24410 0.25065 0.25747 0.27240 Eigenvalues --- 0.29980 0.32067 0.33843 0.34161 0.34222 Eigenvalues --- 0.34545 0.39907 0.51323 0.51519 0.52317 Eigenvalues --- 0.55565 0.56132 0.93972 0.95486 RFO step: Lambda=-2.02232298D-04 EMin= 8.80702827D-04 Quartic linear search produced a step of 0.36696. Iteration 1 RMS(Cart)= 0.04431976 RMS(Int)= 0.00122505 Iteration 2 RMS(Cart)= 0.00138460 RMS(Int)= 0.00002252 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00002249 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87512 0.00058 0.00026 -0.00095 -0.00070 2.87442 R2 2.28303 0.00021 0.00122 0.00116 0.00238 2.28542 R3 2.51613 0.00154 0.00039 0.00095 0.00134 2.51748 R4 2.65804 0.00185 0.00144 0.00421 0.00565 2.66369 R5 2.88373 0.00052 0.00044 0.00325 0.00369 2.88742 R6 2.07687 -0.00144 -0.00079 -0.00369 -0.00448 2.07239 R7 1.82907 -0.00085 0.00030 0.00016 0.00045 1.82952 R8 2.85004 -0.00072 -0.00058 -0.00175 -0.00233 2.84771 R9 2.05689 -0.00039 -0.00026 -0.00096 -0.00121 2.05568 R10 2.06695 -0.00058 -0.00020 -0.00128 -0.00148 2.06547 R11 2.27990 0.00059 0.00097 0.00105 0.00202 2.28192 R12 2.53787 0.00050 0.00075 0.00065 0.00140 2.53926 R13 1.83209 0.00002 0.00072 0.00018 0.00090 1.83300 R14 1.83272 -0.00048 0.00050 -0.00018 0.00032 1.83304 A1 2.13678 0.00112 0.00012 0.00285 0.00295 2.13974 A2 1.97138 0.00078 0.00199 0.00087 0.00283 1.97422 A3 2.17468 -0.00189 -0.00213 -0.00340 -0.00555 2.16913 A4 1.90585 0.00097 0.00028 0.00229 0.00256 1.90840 A5 1.97727 -0.00077 -0.00255 -0.00879 -0.01133 1.96594 A6 1.84238 0.00051 0.00267 0.00870 0.01140 1.85377 A7 1.90934 -0.00053 0.00029 0.00248 0.00276 1.91210 A8 1.93840 -0.00054 -0.00246 -0.00722 -0.00969 1.92871 A9 1.89017 0.00038 0.00174 0.00236 0.00414 1.89432 A10 1.87678 -0.00165 -0.00329 -0.00668 -0.00997 1.86681 A11 1.99137 -0.00103 -0.00104 -0.00679 -0.00785 1.98352 A12 1.95244 0.00014 -0.00151 -0.00241 -0.00394 1.94850 A13 1.86884 0.00025 0.00145 0.00097 0.00244 1.87128 A14 1.92837 0.00024 0.00060 0.00064 0.00119 1.92956 A15 1.85192 0.00046 -0.00085 0.00362 0.00277 1.85469 A16 1.86233 0.00002 0.00162 0.00523 0.00685 1.86918 A17 2.19201 -0.00086 -0.00089 -0.00519 -0.00616 2.18584 A18 1.94503 0.00052 0.00172 0.00469 0.00633 1.95136 A19 2.14580 0.00032 -0.00027 -0.00001 -0.00036 2.14544 A20 1.90659 0.00024 -0.00111 -0.00036 -0.00147 1.90512 A21 1.89382 -0.00067 -0.00201 -0.00375 -0.00576 1.88806 D1 0.20739 -0.00007 -0.00845 -0.05439 -0.06284 0.14454 D2 2.34001 -0.00058 -0.00962 -0.05554 -0.06516 2.27485 D3 -1.87777 -0.00022 -0.00718 -0.05192 -0.05913 -1.93689 D4 -2.96091 0.00030 -0.00939 -0.04168 -0.05105 -3.01197 D5 -0.82829 -0.00021 -0.01056 -0.04282 -0.05337 -0.88166 D6 1.23712 0.00016 -0.00812 -0.03920 -0.04734 1.18978 D7 -3.09849 -0.00042 -0.00114 -0.01537 -0.01648 -3.11498 D8 0.01571 0.00002 -0.00207 -0.00222 -0.00431 0.01141 D9 -0.27769 -0.00045 0.01761 0.05395 0.07157 -0.20612 D10 -2.45066 0.00022 0.02043 0.06178 0.08221 -2.36845 D11 1.74701 0.00043 0.01961 0.06175 0.08135 1.82836 D12 1.39294 -0.00007 0.00189 -0.01347 -0.01156 1.38138 D13 -0.81218 0.00033 0.00322 -0.00667 -0.00347 -0.81565 D14 -2.84670 0.00007 0.00121 -0.01225 -0.01105 -2.85775 D15 -2.75957 0.00026 0.00070 -0.01474 -0.01402 -2.77359 D16 1.31849 0.00066 0.00203 -0.00794 -0.00592 1.31257 D17 -0.71602 0.00040 0.00001 -0.01352 -0.01351 -0.72953 D18 -0.64457 -0.00049 -0.00105 -0.02060 -0.02164 -0.66621 D19 -2.84969 -0.00009 0.00028 -0.01381 -0.01354 -2.86323 D20 1.39898 -0.00035 -0.00174 -0.01939 -0.02113 1.37785 D21 0.50249 0.00063 0.01221 0.06813 0.08034 0.58283 D22 -2.66663 -0.00002 0.02562 0.04760 0.07322 -2.59341 D23 2.72013 0.00020 0.00983 0.05991 0.06973 2.78985 D24 -0.44899 -0.00046 0.02323 0.03938 0.06261 -0.38639 D25 -1.55080 0.00060 0.01156 0.06836 0.07993 -1.47086 D26 1.56327 -0.00006 0.02497 0.04783 0.07281 1.63608 D27 -3.08311 0.00021 -0.00743 0.00700 -0.00043 -3.08353 D28 0.03181 -0.00045 0.00553 -0.01300 -0.00747 0.02435 Item Value Threshold Converged? Maximum Force 0.001890 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.160268 0.001800 NO RMS Displacement 0.044237 0.001200 NO Predicted change in Energy=-1.479514D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020659 -0.014456 -0.007917 2 6 0 1.540445 0.038554 -0.041429 3 8 0 1.960309 1.383945 -0.063922 4 6 0 2.180288 -0.677078 1.147319 5 6 0 2.222089 -2.176148 0.999289 6 8 0 -0.668866 0.968971 -0.149533 7 8 0 -0.455839 -1.245278 0.173090 8 8 0 2.360876 -2.769753 -0.043077 9 8 0 2.127794 -2.797782 2.186834 10 1 0 1.844500 -0.474231 -0.961902 11 1 0 1.175256 1.921854 -0.241812 12 1 0 1.705668 -0.399031 2.085813 13 1 0 3.220399 -0.345796 1.202739 14 1 0 -1.425308 -1.216229 0.161011 15 1 0 2.213130 -3.752242 2.036396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521079 0.000000 3 O 2.391841 1.409563 0.000000 4 C 2.537249 1.527956 2.400690 0.000000 5 C 3.245562 2.540204 3.724676 1.506941 0.000000 6 O 1.209392 2.399670 2.663098 3.536804 4.423708 7 O 1.332192 2.383147 3.578653 2.867252 2.953036 8 O 3.615179 2.925696 4.173020 2.414321 1.207541 9 O 4.123573 3.654441 4.751926 2.362358 1.343720 10 H 2.108999 1.096662 2.067026 2.145393 2.623998 11 H 2.266517 1.928818 0.968142 3.113554 4.407926 12 H 2.714933 2.178058 2.804498 1.087817 2.146013 13 H 3.437122 2.125541 2.486817 1.093000 2.094804 14 H 1.887753 3.226631 4.274797 3.776745 3.863633 15 H 4.791366 4.374928 5.554788 3.201277 1.886728 6 7 8 9 10 6 O 0.000000 7 O 2.247747 0.000000 8 O 4.813391 3.210083 0.000000 9 O 5.241026 3.624996 2.242235 0.000000 10 H 3.009948 2.678484 2.525927 3.923478 0.000000 11 H 2.077809 3.586550 4.843178 5.392645 2.589912 12 H 3.536469 3.007783 3.252968 2.437705 3.051802 13 H 4.322457 3.922240 2.857693 2.859102 2.568124 14 H 2.333182 0.969979 4.097594 4.385180 3.535977 15 H 5.947608 4.108549 2.304631 0.970004 4.457694 11 12 13 14 15 11 H 0.000000 12 H 3.329517 0.000000 13 H 3.378102 1.754156 0.000000 14 H 4.095456 3.765061 4.839983 0.000000 15 H 6.201837 3.391753 3.648760 4.815253 0.000000 Stoichiometry C4H6O5 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.399363 -0.645355 0.010955 2 6 0 0.722724 0.683423 0.311273 3 8 0 1.618974 1.736240 0.037077 4 6 0 -0.562248 0.883668 -0.490848 5 6 0 -1.748100 0.144151 0.072839 6 8 0 2.575453 -0.731664 -0.257359 7 8 0 0.570260 -1.684840 0.093387 8 8 0 -1.947772 -0.061306 1.245901 9 8 0 -2.603453 -0.236130 -0.891185 10 1 0 0.468371 0.663366 1.377843 11 1 0 2.491963 1.337801 -0.091122 12 1 0 -0.422186 0.636916 -1.541010 13 1 0 -0.812363 1.946502 -0.441097 14 1 0 1.064026 -2.500650 -0.084119 15 1 0 -3.367950 -0.657664 -0.468384 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7447396 1.0985509 0.9205092 Standard basis: def2TZVPP (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 561 primitive gaussians, 414 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.5295479704 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 472.5079853541 Hartrees. 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.399363 -0.645355 0.010955 2 C 2 1.9255 1.100 0.722724 0.683423 0.311273 3 O 3 1.7500 1.100 1.618974 1.736240 0.037077 4 C 4 1.9255 1.100 -0.562248 0.883668 -0.490848 5 C 5 1.9255 1.100 -1.748100 0.144151 0.072839 6 O 6 1.7500 1.100 2.575453 -0.731664 -0.257359 7 O 7 1.7500 1.100 0.570260 -1.684840 0.093387 8 O 8 1.7500 1.100 -1.947772 -0.061306 1.245901 9 O 9 1.7500 1.100 -2.603453 -0.236130 -0.891185 10 H 10 1.4430 1.100 0.468371 0.663366 1.377843 11 H 11 1.4430 1.100 2.491963 1.337801 -0.091122 12 H 12 1.4430 1.100 -0.422186 0.636916 -1.541010 13 H 13 1.4430 1.100 -0.812363 1.946502 -0.441097 14 H 14 1.4430 1.100 1.064026 -2.500650 -0.084119 15 H 15 1.4430 1.100 -3.367950 -0.657664 -0.468384 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8821 LenP2D= 20101. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.48D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "M3.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999844 0.016881 0.002964 0.004297 Ang= 2.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 5378763. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1339. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1327 657. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1339. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 1334 149. Error on total polarization charges = 0.00834 SCF Done: E(RB3LYP) = -532.456356849 A.U. after 18 cycles NFock= 18 Conv=0.28D-12 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8821 LenP2D= 20101. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000284129 0.002656138 -0.000268869 2 6 -0.001148645 -0.001219150 -0.001668394 3 8 -0.000166253 0.000646416 -0.000009340 4 6 0.001234169 0.000125035 0.001006941 5 6 -0.000780160 -0.000839704 -0.000476348 6 8 0.000696716 -0.001411979 0.000270011 7 8 -0.000770930 -0.000612602 -0.000139959 8 8 0.000369123 0.000516374 0.000666271 9 8 0.000284995 -0.000333489 -0.000422857 10 1 0.000252308 0.000230707 0.000709469 11 1 0.000461946 -0.000254648 0.000251191 12 1 -0.000038921 -0.000062183 -0.000067785 13 1 -0.000436536 0.000182784 -0.000210839 14 1 0.000462436 -0.000072661 0.000226160 15 1 -0.000136121 0.000448963 0.000134348 ------------------------------------------------------------------- Cartesian Forces: Max 0.002656138 RMS 0.000727919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001577361 RMS 0.000344055 Search for a local minimum. Step number 8 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.71D-04 DEPred=-1.48D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 8.6689D-01 8.1150D-01 Trust test= 1.15D+00 RLast= 2.70D-01 DXMaxT set to 8.11D-01 ITU= 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00079 0.00415 0.00517 0.00986 0.02315 Eigenvalues --- 0.02399 0.03670 0.04294 0.05270 0.05347 Eigenvalues --- 0.05637 0.05761 0.08167 0.09668 0.13497 Eigenvalues --- 0.15529 0.16034 0.16872 0.18860 0.19666 Eigenvalues --- 0.22124 0.24157 0.25028 0.25602 0.27044 Eigenvalues --- 0.29888 0.32035 0.33547 0.34164 0.34216 Eigenvalues --- 0.35623 0.39878 0.51382 0.51790 0.51992 Eigenvalues --- 0.55134 0.56258 0.95167 0.99408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-1.07920210D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.08227 -1.08227 Iteration 1 RMS(Cart)= 0.04447966 RMS(Int)= 0.00158853 Iteration 2 RMS(Cart)= 0.00176190 RMS(Int)= 0.00001863 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00001853 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87442 -0.00012 -0.00075 -0.00101 -0.00177 2.87266 R2 2.28542 -0.00158 0.00258 -0.00322 -0.00064 2.28477 R3 2.51748 0.00076 0.00145 -0.00094 0.00052 2.51799 R4 2.66369 0.00046 0.00612 -0.00423 0.00189 2.66557 R5 2.88742 0.00068 0.00399 0.00154 0.00553 2.89295 R6 2.07239 -0.00063 -0.00485 0.00135 -0.00350 2.06889 R7 1.82952 -0.00056 0.00049 -0.00065 -0.00016 1.82937 R8 2.84771 0.00021 -0.00252 0.00296 0.00044 2.84815 R9 2.05568 -0.00006 -0.00131 0.00057 -0.00075 2.05493 R10 2.06547 -0.00037 -0.00160 0.00002 -0.00158 2.06389 R11 2.28192 -0.00079 0.00219 -0.00225 -0.00007 2.28186 R12 2.53926 -0.00032 0.00151 -0.00199 -0.00048 2.53878 R13 1.83300 -0.00047 0.00098 -0.00167 -0.00070 1.83230 R14 1.83304 -0.00048 0.00034 -0.00100 -0.00065 1.83239 A1 2.13974 0.00040 0.00319 -0.00195 0.00121 2.14095 A2 1.97422 -0.00023 0.00307 -0.00345 -0.00041 1.97380 A3 2.16913 -0.00017 -0.00601 0.00533 -0.00072 2.16841 A4 1.90840 -0.00001 0.00277 -0.00487 -0.00212 1.90628 A5 1.96594 0.00020 -0.01226 0.00543 -0.00682 1.95912 A6 1.85377 0.00027 0.01234 -0.00005 0.01232 1.86609 A7 1.91210 -0.00041 0.00299 -0.00260 0.00036 1.91246 A8 1.92871 0.00010 -0.01049 0.00696 -0.00354 1.92517 A9 1.89432 -0.00013 0.00448 -0.00454 -0.00001 1.89431 A10 1.86681 0.00010 -0.01079 0.00850 -0.00229 1.86452 A11 1.98352 -0.00017 -0.00850 0.00451 -0.00401 1.97950 A12 1.94850 0.00002 -0.00427 0.00144 -0.00284 1.94566 A13 1.87128 -0.00017 0.00264 -0.00588 -0.00323 1.86805 A14 1.92956 0.00008 0.00129 0.00331 0.00455 1.93411 A15 1.85469 0.00023 0.00299 -0.00191 0.00107 1.85576 A16 1.86918 0.00004 0.00741 -0.00246 0.00493 1.87412 A17 2.18584 -0.00019 -0.00667 0.00173 -0.00495 2.18090 A18 1.95136 0.00007 0.00685 -0.00220 0.00464 1.95600 A19 2.14544 0.00011 -0.00039 0.00066 0.00026 2.14570 A20 1.90512 0.00017 -0.00160 0.00249 0.00090 1.90601 A21 1.88806 0.00014 -0.00623 0.00567 -0.00056 1.88750 D1 0.14454 0.00014 -0.06801 0.01534 -0.05268 0.09186 D2 2.27485 -0.00025 -0.07052 0.01222 -0.05828 2.21657 D3 -1.93689 -0.00013 -0.06399 0.00970 -0.05433 -1.99123 D4 -3.01197 0.00024 -0.05525 0.01045 -0.04479 -3.05676 D5 -0.88166 -0.00015 -0.05776 0.00733 -0.05039 -0.93205 D6 1.18978 -0.00003 -0.05123 0.00481 -0.04644 1.14334 D7 -3.11498 -0.00024 -0.01784 -0.00091 -0.01872 -3.13369 D8 0.01141 -0.00012 -0.00466 -0.00597 -0.01066 0.00075 D9 -0.20612 -0.00005 0.07746 0.01205 0.08952 -0.11660 D10 -2.36845 -0.00003 0.08897 0.01021 0.09919 -2.26926 D11 1.82836 0.00033 0.08804 0.01314 0.10116 1.92952 D12 1.38138 0.00022 -0.01252 0.01884 0.00633 1.38771 D13 -0.81565 0.00024 -0.00375 0.00951 0.00574 -0.80991 D14 -2.85775 0.00029 -0.01196 0.01524 0.00328 -2.85446 D15 -2.77359 0.00005 -0.01517 0.01445 -0.00071 -2.77430 D16 1.31257 0.00007 -0.00641 0.00512 -0.00130 1.31127 D17 -0.72953 0.00012 -0.01462 0.01085 -0.00376 -0.73329 D18 -0.66621 -0.00015 -0.02342 0.01859 -0.00482 -0.67102 D19 -2.86323 -0.00013 -0.01466 0.00927 -0.00541 -2.86864 D20 1.37785 -0.00008 -0.02286 0.01500 -0.00786 1.36999 D21 0.58283 0.00018 0.08695 -0.00072 0.08623 0.66906 D22 -2.59341 -0.00007 0.07924 0.00540 0.08465 -2.50876 D23 2.78985 0.00013 0.07546 0.00751 0.08295 2.87280 D24 -0.38639 -0.00012 0.06776 0.01363 0.08138 -0.30501 D25 -1.47086 0.00034 0.08651 0.00521 0.09172 -1.37914 D26 1.63608 0.00009 0.07880 0.01133 0.09015 1.72623 D27 -3.08353 0.00005 -0.00046 -0.00257 -0.00302 -3.08655 D28 0.02435 -0.00020 -0.00808 0.00341 -0.00468 0.01967 Item Value Threshold Converged? Maximum Force 0.001577 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.172692 0.001800 NO RMS Displacement 0.044322 0.001200 NO Predicted change in Energy=-5.822136D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024219 -0.022914 0.001201 2 6 0 1.542194 0.031460 -0.059080 3 8 0 1.957276 1.378880 -0.102086 4 6 0 2.195187 -0.668543 1.135574 5 6 0 2.237317 -2.169094 1.000872 6 8 0 -0.668101 0.964548 -0.084905 7 8 0 -0.448957 -1.259826 0.148228 8 8 0 2.452261 -2.765710 -0.026708 9 8 0 2.049693 -2.787141 2.178886 10 1 0 1.843534 -0.488286 -0.974322 11 1 0 1.156724 1.916115 -0.189457 12 1 0 1.726202 -0.377681 2.072559 13 1 0 3.234283 -0.334369 1.173340 14 1 0 -1.417798 -1.229917 0.172631 15 1 0 2.137368 -3.742222 2.036166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520144 0.000000 3 O 2.390064 1.410561 0.000000 4 C 2.533129 1.530883 2.404234 0.000000 5 C 3.240869 2.539514 3.725997 1.507174 0.000000 6 O 1.209051 2.399318 2.657926 3.514964 4.409091 7 O 1.332465 2.382242 3.579858 2.883742 2.961391 8 O 3.663208 2.941671 4.174723 2.411451 1.207506 9 O 4.060272 3.634633 4.750484 2.366035 1.343467 10 H 2.116158 1.094810 2.063986 2.146582 2.623275 11 H 2.253609 1.928084 0.968059 3.084569 4.390159 12 H 2.704280 2.178334 2.804991 1.087422 2.149166 13 H 3.431534 2.125054 2.488509 1.092162 2.095209 14 H 1.888295 3.225882 4.274625 3.781014 3.863665 15 H 4.737059 4.357173 5.552498 3.203421 1.885883 6 7 8 9 10 6 O 0.000000 7 O 2.247269 0.000000 8 O 4.863628 3.273432 0.000000 9 O 5.156193 3.563638 2.242134 0.000000 10 H 3.034815 2.666629 2.540705 3.907679 0.000000 11 H 2.060679 3.574751 4.860492 5.341072 2.620851 12 H 3.491263 3.035218 3.261406 2.433403 3.051145 13 H 4.301043 3.933648 2.821895 2.903526 2.563265 14 H 2.333249 0.969610 4.168423 4.298081 3.535789 15 H 5.875652 4.051626 2.303949 0.969657 4.442688 11 12 13 14 15 11 H 0.000000 12 H 3.271470 0.000000 13 H 3.352334 1.756353 0.000000 14 H 4.081273 3.771044 4.842033 0.000000 15 H 6.158882 3.389767 3.682546 4.735361 0.000000 Stoichiometry C4H6O5 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.389782 -0.650067 0.038447 2 6 0 0.723067 0.689203 0.308049 3 8 0 1.632908 1.727517 0.018603 4 6 0 -0.551580 0.878943 -0.518314 5 6 0 -1.747814 0.161429 0.052450 6 8 0 2.554102 -0.748662 -0.272106 7 8 0 0.563695 -1.684703 0.188684 8 8 0 -1.999897 0.064668 1.229379 9 8 0 -2.545752 -0.333110 -0.908606 10 1 0 0.455115 0.703786 1.369463 11 1 0 2.483668 1.308563 -0.175878 12 1 0 -0.396152 0.603849 -1.558820 13 1 0 -0.792397 1.943969 -0.494937 14 1 0 1.046366 -2.506670 0.011081 15 1 0 -3.317775 -0.736228 -0.482329 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7182817 1.1052056 0.9248097 Standard basis: def2TZVPP (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 561 primitive gaussians, 414 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.6044203145 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 472.5828463165 Hartrees. 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.389782 -0.650067 0.038447 2 C 2 1.9255 1.100 0.723067 0.689203 0.308049 3 O 3 1.7500 1.100 1.632908 1.727517 0.018603 4 C 4 1.9255 1.100 -0.551580 0.878943 -0.518314 5 C 5 1.9255 1.100 -1.747814 0.161429 0.052450 6 O 6 1.7500 1.100 2.554102 -0.748662 -0.272106 7 O 7 1.7500 1.100 0.563695 -1.684703 0.188684 8 O 8 1.7500 1.100 -1.999897 0.064668 1.229379 9 O 9 1.7500 1.100 -2.545752 -0.333110 -0.908606 10 H 10 1.4430 1.100 0.455115 0.703786 1.369463 11 H 11 1.4430 1.100 2.483668 1.308563 -0.175878 12 H 12 1.4430 1.100 -0.396152 0.603849 -1.558820 13 H 13 1.4430 1.100 -0.792397 1.943969 -0.494937 14 H 14 1.4430 1.100 1.046366 -2.506670 0.011081 15 H 15 1.4430 1.100 -3.317775 -0.736228 -0.482329 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8820 LenP2D= 20114. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.55D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "M3.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999763 0.021313 0.004202 0.001432 Ang= 2.49 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 5483712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1329. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 627 266. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1343. Iteration 1 A^-1*A deviation from orthogonality is 1.14D-15 for 1232 193. Error on total polarization charges = 0.00831 SCF Done: E(RB3LYP) = -532.456417955 A.U. after 18 cycles NFock= 18 Conv=0.21D-12 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8820 LenP2D= 20114. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000751728 0.001774406 -0.000319498 2 6 -0.000154561 0.000216975 -0.000344630 3 8 -0.000324509 -0.000076105 -0.000159731 4 6 0.000549134 -0.000273858 0.000636431 5 6 -0.000276866 -0.000578250 0.000087480 6 8 0.000639301 -0.000945627 0.000211373 7 8 0.000125617 -0.000655311 -0.000075511 8 8 -0.000175428 0.000314114 0.000235484 9 8 0.000160580 0.000072092 -0.000458337 10 1 0.000086230 -0.000008998 0.000103149 11 1 0.000302560 0.000104663 -0.000007038 12 1 -0.000014208 -0.000128687 0.000092726 13 1 -0.000190131 0.000233285 -0.000216728 14 1 0.000123771 -0.000085476 0.000063147 15 1 -0.000099761 0.000036776 0.000151682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774406 RMS 0.000419293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001155196 RMS 0.000294974 Search for a local minimum. Step number 9 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -6.11D-05 DEPred=-5.82D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 1.3648D+00 8.9835D-01 Trust test= 1.05D+00 RLast= 2.99D-01 DXMaxT set to 8.98D-01 ITU= 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00054 0.00417 0.00659 0.00987 0.02254 Eigenvalues --- 0.02399 0.03618 0.04460 0.05250 0.05461 Eigenvalues --- 0.05637 0.06033 0.08101 0.09550 0.13515 Eigenvalues --- 0.15562 0.16034 0.17021 0.18586 0.19658 Eigenvalues --- 0.21968 0.24031 0.24955 0.25506 0.28085 Eigenvalues --- 0.29706 0.32103 0.33772 0.34163 0.34251 Eigenvalues --- 0.36805 0.39867 0.51402 0.51617 0.51934 Eigenvalues --- 0.54849 0.56311 0.95127 0.99077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-4.16185802D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67326 0.91155 -0.58481 Iteration 1 RMS(Cart)= 0.01214127 RMS(Int)= 0.00007160 Iteration 2 RMS(Cart)= 0.00008076 RMS(Int)= 0.00001529 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87266 -0.00014 0.00017 -0.00035 -0.00018 2.87248 R2 2.28477 -0.00116 0.00160 -0.00195 -0.00034 2.28443 R3 2.51799 0.00061 0.00062 -0.00017 0.00045 2.51845 R4 2.66557 0.00002 0.00269 -0.00249 0.00020 2.66577 R5 2.89295 0.00055 0.00035 0.00114 0.00149 2.89444 R6 2.06889 -0.00006 -0.00148 0.00096 -0.00051 2.06838 R7 1.82937 -0.00019 0.00032 -0.00040 -0.00008 1.82928 R8 2.84815 0.00013 -0.00151 0.00162 0.00011 2.84826 R9 2.05493 0.00005 -0.00047 0.00038 -0.00008 2.05485 R10 2.06389 -0.00012 -0.00035 0.00007 -0.00028 2.06361 R11 2.28186 -0.00039 0.00120 -0.00120 0.00000 2.28186 R12 2.53878 -0.00032 0.00097 -0.00118 -0.00021 2.53858 R13 1.83230 -0.00013 0.00076 -0.00077 -0.00002 1.83228 R14 1.83239 -0.00007 0.00040 -0.00042 -0.00003 1.83236 A1 2.14095 0.00053 0.00133 -0.00032 0.00099 2.14194 A2 1.97380 -0.00098 0.00179 -0.00299 -0.00122 1.97258 A3 2.16841 0.00045 -0.00301 0.00329 0.00025 2.16866 A4 1.90628 0.00033 0.00219 -0.00094 0.00123 1.90751 A5 1.95912 -0.00037 -0.00440 0.00257 -0.00182 1.95730 A6 1.86609 0.00001 0.00264 -0.00128 0.00138 1.86747 A7 1.91246 0.00013 0.00150 -0.00057 0.00091 1.91338 A8 1.92517 -0.00012 -0.00451 0.00323 -0.00129 1.92387 A9 1.89431 0.00001 0.00242 -0.00292 -0.00046 1.89384 A10 1.86452 0.00046 -0.00508 0.00518 0.00010 1.86462 A11 1.97950 -0.00036 -0.00328 0.00181 -0.00149 1.97801 A12 1.94566 0.00032 -0.00138 0.00130 -0.00009 1.94557 A13 1.86805 -0.00028 0.00248 -0.00363 -0.00114 1.86692 A14 1.93411 -0.00013 -0.00079 0.00076 -0.00007 1.93403 A15 1.85576 0.00047 0.00127 0.00044 0.00170 1.85747 A16 1.87412 0.00000 0.00239 -0.00108 0.00131 1.87542 A17 2.18090 -0.00014 -0.00199 0.00092 -0.00107 2.17983 A18 1.95600 -0.00003 0.00219 -0.00142 0.00076 1.95676 A19 2.14570 0.00018 -0.00030 0.00061 0.00031 2.14600 A20 1.90601 0.00017 -0.00115 0.00169 0.00054 1.90655 A21 1.88750 0.00030 -0.00319 0.00354 0.00035 1.88785 D1 0.09186 -0.00013 -0.01954 0.00258 -0.01696 0.07489 D2 2.21657 0.00003 -0.01906 0.00290 -0.01615 2.20042 D3 -1.99123 -0.00017 -0.01683 -0.00002 -0.01688 -2.00811 D4 -3.05676 -0.00009 -0.01522 0.00024 -0.01496 -3.07172 D5 -0.93205 0.00006 -0.01475 0.00056 -0.01415 -0.94620 D6 1.14334 -0.00013 -0.01251 -0.00236 -0.01488 1.12846 D7 -3.13369 -0.00007 -0.00353 -0.00030 -0.00380 -3.13749 D8 0.00075 -0.00003 0.00096 -0.00269 -0.00175 -0.00101 D9 -0.11660 -0.00012 0.01260 0.00429 0.01690 -0.09970 D10 -2.26926 0.00004 0.01567 0.00208 0.01776 -2.25150 D11 1.92952 0.00003 0.01452 0.00405 0.01855 1.94807 D12 1.38771 -0.00038 -0.00883 -0.00095 -0.00977 1.37794 D13 -0.80991 -0.00017 -0.00390 -0.00448 -0.00840 -0.81831 D14 -2.85446 -0.00018 -0.00754 -0.00171 -0.00925 -2.86371 D15 -2.77430 -0.00011 -0.00797 -0.00083 -0.00878 -2.78308 D16 1.31127 0.00010 -0.00304 -0.00436 -0.00741 1.30385 D17 -0.73329 0.00009 -0.00667 -0.00160 -0.00826 -0.74155 D18 -0.67102 -0.00018 -0.01108 0.00098 -0.01009 -0.68112 D19 -2.86864 0.00003 -0.00615 -0.00256 -0.00873 -2.87737 D20 1.36999 0.00002 -0.00979 0.00021 -0.00957 1.36042 D21 0.66906 -0.00017 0.01881 -0.00541 0.01339 0.68245 D22 -2.50876 -0.00010 0.01516 -0.00184 0.01332 -2.49543 D23 2.87280 -0.00014 0.01367 -0.00162 0.01203 2.88484 D24 -0.30501 -0.00006 0.01002 0.00195 0.01196 -0.29305 D25 -1.37914 0.00007 0.01677 -0.00226 0.01452 -1.36462 D26 1.72623 0.00014 0.01313 0.00131 0.01445 1.74068 D27 -3.08655 -0.00008 0.00074 -0.00201 -0.00126 -3.08781 D28 0.01967 -0.00002 -0.00284 0.00149 -0.00136 0.01831 Item Value Threshold Converged? Maximum Force 0.001155 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.040865 0.001800 NO RMS Displacement 0.012141 0.001200 NO Predicted change in Energy=-1.421086D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026353 -0.026983 0.003870 2 6 0 1.543803 0.032935 -0.061719 3 8 0 1.955440 1.381428 -0.107525 4 6 0 2.201351 -0.665466 1.132383 5 6 0 2.234281 -2.166681 1.001922 6 8 0 -0.670108 0.958799 -0.063516 7 8 0 -0.441012 -1.268089 0.135507 8 8 0 2.452354 -2.766361 -0.023214 9 8 0 2.034619 -2.781151 2.179704 10 1 0 1.845266 -0.486106 -0.976997 11 1 0 1.152402 1.917474 -0.177081 12 1 0 1.738849 -0.369275 2.070869 13 1 0 3.241804 -0.335149 1.161385 14 1 0 -1.409746 -1.242908 0.167820 15 1 0 2.115743 -3.737168 2.039491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520049 0.000000 3 O 2.391110 1.410665 0.000000 4 C 2.532156 1.531670 2.405747 0.000000 5 C 3.232547 2.538977 3.727963 1.507233 0.000000 6 O 1.208869 2.399714 2.659709 3.509085 4.397642 7 O 1.332704 2.381397 3.580780 2.887731 2.952174 8 O 3.659290 2.943299 4.178300 2.410843 1.207508 9 O 4.043862 3.630972 4.750237 2.366602 1.343357 10 H 2.116917 1.094539 2.062959 2.146729 2.625221 11 H 2.254251 1.928209 0.968015 3.080027 4.386438 12 H 2.705973 2.178933 2.803083 1.087379 2.149132 13 H 3.431316 2.124777 2.492288 1.092013 2.096436 14 H 1.888844 3.225511 4.276381 3.782041 3.850715 15 H 4.719616 4.353836 5.552964 3.203987 1.886009 6 7 8 9 10 6 O 0.000000 7 O 2.247471 0.000000 8 O 4.860886 3.262143 0.000000 9 O 5.131745 3.549203 2.242224 0.000000 10 H 3.041266 2.660118 2.545157 3.907409 0.000000 11 H 2.062401 3.575541 4.863318 5.330086 2.626237 12 H 3.481731 3.050456 3.261946 2.432380 3.051959 13 H 4.298573 3.935217 2.817321 2.911562 2.558473 14 H 2.334116 0.969600 4.156106 4.275221 3.532486 15 H 5.851129 4.032184 2.304458 0.969644 4.443171 11 12 13 14 15 11 H 0.000000 12 H 3.259819 0.000000 13 H 3.351328 1.757042 0.000000 14 H 4.083084 3.781333 4.842325 0.000000 15 H 6.149488 3.389062 3.689556 4.706757 0.000000 Stoichiometry C4H6O5 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.382927 -0.653472 0.040041 2 6 0 0.726221 0.690345 0.311041 3 8 0 1.642744 1.723422 0.023442 4 6 0 -0.547700 0.887689 -0.516118 5 6 0 -1.744086 0.165717 0.048832 6 8 0 2.541795 -0.760402 -0.287001 7 8 0 0.552579 -1.682432 0.206968 8 8 0 -2.002488 0.071870 1.224628 9 8 0 -2.533640 -0.336053 -0.915242 10 1 0 0.457709 0.707113 1.372000 11 1 0 2.486927 1.298823 -0.186613 12 1 0 -0.391199 0.619461 -1.558209 13 1 0 -0.786458 1.952809 -0.484360 14 1 0 1.026624 -2.508342 0.024543 15 1 0 -3.305698 -0.742777 -0.492498 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7100083 1.1094297 0.9276835 Standard basis: def2TZVPP (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 561 primitive gaussians, 414 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 472.7844264750 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 472.7628341321 Hartrees. 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.382927 -0.653472 0.040041 2 C 2 1.9255 1.100 0.726221 0.690345 0.311041 3 O 3 1.7500 1.100 1.642744 1.723422 0.023442 4 C 4 1.9255 1.100 -0.547700 0.887689 -0.516118 5 C 5 1.9255 1.100 -1.744086 0.165717 0.048832 6 O 6 1.7500 1.100 2.541795 -0.760402 -0.287001 7 O 7 1.7500 1.100 0.552579 -1.682432 0.206968 8 O 8 1.7500 1.100 -2.002488 0.071870 1.224628 9 O 9 1.7500 1.100 -2.533640 -0.336053 -0.915242 10 H 10 1.4430 1.100 0.457709 0.707113 1.372000 11 H 11 1.4430 1.100 2.486927 1.298823 -0.186613 12 H 12 1.4430 1.100 -0.391199 0.619461 -1.558209 13 H 13 1.4430 1.100 -0.786458 1.952809 -0.484360 14 H 14 1.4430 1.100 1.026624 -2.508342 0.024543 15 H 15 1.4430 1.100 -3.305698 -0.742777 -0.492498 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8820 LenP2D= 20115. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.54D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "M3.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.000761 0.000511 0.001562 Ang= 0.21 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 5491827. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1330. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1330 1272. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1330. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1275 743. Error on total polarization charges = 0.00830 SCF Done: E(RB3LYP) = -532.456431357 A.U. after 16 cycles NFock= 16 Conv=0.80D-12 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8820 LenP2D= 20115. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000693461 0.001554081 -0.000156850 2 6 -0.000022060 0.000258117 -0.000331212 3 8 -0.000467220 -0.000251101 -0.000063868 4 6 0.000343083 -0.000232717 0.000470933 5 6 0.000026002 -0.000520308 0.000002275 6 8 0.000618582 -0.000778823 0.000100341 7 8 0.000099431 -0.000537415 -0.000070250 8 8 -0.000185145 0.000225572 0.000254490 9 8 0.000099277 0.000089003 -0.000405729 10 1 0.000069944 -0.000061524 0.000066518 11 1 0.000260459 0.000136839 0.000020517 12 1 -0.000036727 -0.000032268 0.000080862 13 1 -0.000140665 0.000154993 -0.000139334 14 1 0.000117879 -0.000033654 0.000054842 15 1 -0.000089380 0.000029204 0.000116465 ------------------------------------------------------------------- Cartesian Forces: Max 0.001554081 RMS 0.000361965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000999087 RMS 0.000223350 Search for a local minimum. Step number 10 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.34D-05 DEPred=-1.42D-05 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 6.52D-02 DXNew= 1.5108D+00 1.9574D-01 Trust test= 9.43D-01 RLast= 6.52D-02 DXMaxT set to 8.98D-01 ITU= 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00056 0.00416 0.00670 0.00992 0.02209 Eigenvalues --- 0.02399 0.03616 0.04479 0.05399 0.05462 Eigenvalues --- 0.05714 0.05903 0.08075 0.09474 0.13632 Eigenvalues --- 0.15512 0.16035 0.16657 0.19075 0.20658 Eigenvalues --- 0.22421 0.24181 0.24820 0.25191 0.27368 Eigenvalues --- 0.29386 0.32070 0.33769 0.34163 0.34272 Eigenvalues --- 0.35689 0.40046 0.51374 0.51508 0.51938 Eigenvalues --- 0.54350 0.55994 0.93672 0.96606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-2.12951673D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.88868 -1.68085 -0.37999 0.17216 Iteration 1 RMS(Cart)= 0.02381762 RMS(Int)= 0.00031277 Iteration 2 RMS(Cart)= 0.00033663 RMS(Int)= 0.00000350 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87248 -0.00015 -0.00059 -0.00004 -0.00063 2.87185 R2 2.28443 -0.00100 -0.00119 -0.00038 -0.00157 2.28286 R3 2.51845 0.00046 0.00073 0.00066 0.00139 2.51984 R4 2.66577 -0.00017 -0.00021 -0.00084 -0.00106 2.66472 R5 2.89444 0.00044 0.00332 0.00070 0.00402 2.89846 R6 2.06838 -0.00001 -0.00092 0.00006 -0.00086 2.06752 R7 1.82928 -0.00014 -0.00027 -0.00013 -0.00040 1.82888 R8 2.84826 0.00016 0.00070 0.00008 0.00078 2.84904 R9 2.05485 0.00008 -0.00010 0.00020 0.00009 2.05494 R10 2.06361 -0.00009 -0.00061 -0.00012 -0.00072 2.06288 R11 2.28186 -0.00036 -0.00036 0.00000 -0.00035 2.28151 R12 2.53858 -0.00031 -0.00073 -0.00023 -0.00096 2.53761 R13 1.83228 -0.00012 -0.00033 0.00010 -0.00024 1.83204 R14 1.83236 -0.00006 -0.00024 0.00005 -0.00018 1.83218 A1 2.14194 0.00030 0.00161 0.00030 0.00191 2.14385 A2 1.97258 -0.00070 -0.00288 -0.00064 -0.00352 1.96906 A3 2.16866 0.00040 0.00127 0.00035 0.00162 2.17028 A4 1.90751 0.00009 0.00144 -0.00074 0.00070 1.90822 A5 1.95730 -0.00014 -0.00290 -0.00025 -0.00316 1.95414 A6 1.86747 0.00003 0.00321 0.00069 0.00389 1.87136 A7 1.91338 0.00008 0.00133 -0.00004 0.00129 1.91467 A8 1.92387 -0.00002 -0.00151 0.00008 -0.00143 1.92244 A9 1.89384 -0.00004 -0.00159 0.00029 -0.00130 1.89254 A10 1.86462 0.00046 0.00142 0.00113 0.00255 1.86717 A11 1.97801 -0.00014 -0.00230 0.00009 -0.00220 1.97581 A12 1.94557 0.00014 -0.00008 -0.00087 -0.00095 1.94461 A13 1.86692 -0.00020 -0.00324 -0.00005 -0.00328 1.86363 A14 1.93403 -0.00007 0.00060 0.00001 0.00061 1.93464 A15 1.85747 0.00027 0.00296 0.00066 0.00362 1.86108 A16 1.87542 0.00001 0.00232 0.00025 0.00256 1.87798 A17 2.17983 -0.00001 -0.00199 0.00039 -0.00161 2.17822 A18 1.95676 -0.00009 0.00132 -0.00052 0.00079 1.95755 A19 2.14600 0.00011 0.00069 0.00023 0.00092 2.14692 A20 1.90655 0.00008 0.00146 -0.00036 0.00109 1.90765 A21 1.88785 0.00024 0.00154 0.00000 0.00154 1.88940 D1 0.07489 -0.00005 -0.03217 -0.00043 -0.03259 0.04230 D2 2.20042 0.00002 -0.03140 -0.00116 -0.03256 2.16785 D3 -2.00811 -0.00010 -0.03300 -0.00051 -0.03351 -2.04162 D4 -3.07172 -0.00004 -0.02878 0.00005 -0.02873 -3.10046 D5 -0.94620 0.00003 -0.02801 -0.00069 -0.02870 -0.97490 D6 1.12846 -0.00008 -0.02961 -0.00004 -0.02965 1.09881 D7 -3.13749 -0.00006 -0.00822 -0.00155 -0.00978 3.13592 D8 -0.00101 -0.00004 -0.00479 -0.00107 -0.00585 -0.00686 D9 -0.09970 -0.00004 0.03820 0.00150 0.03970 -0.06000 D10 -2.25150 0.00002 0.04000 0.00233 0.04233 -2.20917 D11 1.94807 0.00003 0.04206 0.00194 0.04401 1.99208 D12 1.37794 -0.00017 -0.01514 0.00069 -0.01445 1.36349 D13 -0.81831 -0.00007 -0.01408 0.00132 -0.01275 -0.83106 D14 -2.86371 -0.00005 -0.01488 0.00153 -0.01335 -2.87706 D15 -2.78308 -0.00009 -0.01432 -0.00044 -0.01477 -2.79785 D16 1.30385 0.00000 -0.01325 0.00018 -0.01307 1.29078 D17 -0.74155 0.00003 -0.01406 0.00039 -0.01367 -0.75522 D18 -0.68112 -0.00009 -0.01634 -0.00019 -0.01653 -0.69765 D19 -2.87737 0.00000 -0.01527 0.00044 -0.01483 -2.89220 D20 1.36042 0.00003 -0.01608 0.00064 -0.01543 1.34499 D21 0.68245 -0.00013 0.02939 -0.00244 0.02695 0.70940 D22 -2.49543 -0.00004 0.03015 0.00032 0.03047 -2.46496 D23 2.88484 -0.00011 0.02796 -0.00353 0.02444 2.90928 D24 -0.29305 -0.00002 0.02873 -0.00077 0.02796 -0.26509 D25 -1.36462 0.00002 0.03273 -0.00286 0.02988 -1.33474 D26 1.74068 0.00012 0.03350 -0.00009 0.03341 1.77409 D27 -3.08781 -0.00009 -0.00293 -0.00325 -0.00619 -3.09400 D28 0.01831 -0.00000 -0.00226 -0.00055 -0.00280 0.01550 Item Value Threshold Converged? Maximum Force 0.000999 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.083578 0.001800 NO RMS Displacement 0.023803 0.001200 NO Predicted change in Energy=-1.058947D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029872 -0.033901 0.008480 2 6 0 1.546098 0.034499 -0.068443 3 8 0 1.950490 1.384399 -0.119812 4 6 0 2.213003 -0.660018 1.125468 5 6 0 2.232203 -2.162627 1.003826 6 8 0 -0.672511 0.948472 -0.022369 7 8 0 -0.426935 -1.282474 0.110728 8 8 0 2.459974 -2.768613 -0.015254 9 8 0 2.003806 -2.768965 2.180018 10 1 0 1.847750 -0.484339 -0.983227 11 1 0 1.144848 1.919939 -0.147777 12 1 0 1.761441 -0.353651 2.066070 13 1 0 3.254806 -0.334211 1.137887 14 1 0 -1.394960 -1.266381 0.161196 15 1 0 2.071516 -3.726829 2.046109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519717 0.000000 3 O 2.390984 1.410107 0.000000 4 C 2.530957 1.533799 2.408168 0.000000 5 C 3.220628 2.539264 3.731396 1.507647 0.000000 6 O 1.208036 2.399937 2.660763 3.497279 4.378285 7 O 1.333440 2.378946 3.580155 2.895932 2.939951 8 O 3.658498 2.948802 4.185452 2.410066 1.207321 9 O 4.011554 3.622773 4.747893 2.367171 1.342847 10 H 2.119212 1.094082 2.061121 2.147293 2.629227 11 H 2.255012 1.929296 0.967804 3.068922 4.379027 12 H 2.708181 2.180179 2.799042 1.087429 2.149971 13 H 3.430153 2.123879 2.497332 1.091631 2.099237 14 H 1.890099 3.224104 4.277573 3.783503 3.830091 15 H 4.685932 4.346836 5.552523 3.205142 1.886505 6 7 8 9 10 6 O 0.000000 7 O 2.248365 0.000000 8 O 4.860991 3.249419 0.000000 9 O 5.082571 3.521381 2.242166 0.000000 10 H 3.054163 2.647253 2.555327 3.905123 0.000000 11 H 2.064526 3.576699 4.871308 5.304928 2.640568 12 H 3.461390 3.078160 3.263726 2.430117 3.053317 13 H 4.291304 3.938208 2.808524 2.929004 2.549798 14 H 2.336922 0.969473 4.141057 4.229068 3.526537 15 H 5.802304 3.995351 2.306143 0.969546 4.443050 11 12 13 14 15 11 H 0.000000 12 H 3.232726 0.000000 13 H 3.344555 1.758420 0.000000 14 H 4.086407 3.797959 4.841817 0.000000 15 H 6.128445 3.387459 3.706063 4.650071 0.000000 Stoichiometry C4H6O5 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.371746 -0.659040 0.044887 2 6 0 0.731621 0.692229 0.316645 3 8 0 1.659880 1.714477 0.030737 4 6 0 -0.540584 0.901824 -0.514078 5 6 0 -1.739053 0.174846 0.041059 6 8 0 2.519099 -0.780131 -0.313259 7 8 0 0.534776 -1.677495 0.245620 8 8 0 -2.012480 0.092317 1.214111 9 8 0 -2.507667 -0.348333 -0.927833 10 1 0 0.460510 0.714964 1.376361 11 1 0 2.489996 1.281851 -0.215000 12 1 0 -0.380310 0.642974 -1.558018 13 1 0 -0.773581 1.967398 -0.470230 14 1 0 0.991891 -2.510556 0.053441 15 1 0 -3.279752 -0.762476 -0.512634 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6953285 1.1167390 0.9329103 Standard basis: def2TZVPP (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 561 primitive gaussians, 414 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 473.1059643319 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 473.0843416174 Hartrees. 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.371746 -0.659040 0.044887 2 C 2 1.9255 1.100 0.731621 0.692229 0.316645 3 O 3 1.7500 1.100 1.659880 1.714477 0.030737 4 C 4 1.9255 1.100 -0.540584 0.901824 -0.514078 5 C 5 1.9255 1.100 -1.739053 0.174846 0.041059 6 O 6 1.7500 1.100 2.519099 -0.780131 -0.313259 7 O 7 1.7500 1.100 0.534776 -1.677495 0.245620 8 O 8 1.7500 1.100 -2.012480 0.092317 1.214111 9 O 9 1.7500 1.100 -2.507667 -0.348333 -0.927833 10 H 10 1.4430 1.100 0.460510 0.714964 1.376361 11 H 11 1.4430 1.100 2.489996 1.281851 -0.215000 12 H 12 1.4430 1.100 -0.380310 0.642974 -1.558018 13 H 13 1.4430 1.100 -0.773581 1.967398 -0.470230 14 H 14 1.4430 1.100 0.991891 -2.510556 0.053441 15 H 15 1.4430 1.100 -3.279752 -0.762476 -0.512634 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8827 LenP2D= 20127. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.54D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "M3.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999992 0.002786 0.001300 0.002616 Ang= 0.46 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 5419008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1315. Iteration 1 A*A^-1 deviation from orthogonality is 1.43D-15 for 1172 520. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1315. Iteration 1 A^-1*A deviation from orthogonality is 1.19D-15 for 927 146. Error on total polarization charges = 0.00829 SCF Done: E(RB3LYP) = -532.456441967 A.U. after 17 cycles NFock= 17 Conv=0.52D-12 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8827 LenP2D= 20127. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088226 0.000184232 0.000042947 2 6 0.000134845 0.000248011 -0.000018324 3 8 -0.000072763 -0.000140314 -0.000041087 4 6 -0.000047238 -0.000106429 0.000034427 5 6 0.000040589 0.000013277 -0.000045239 6 8 0.000064464 -0.000089806 -0.000010907 7 8 -0.000021213 -0.000117916 -0.000011474 8 8 -0.000015857 -0.000034048 0.000039028 9 8 0.000016281 0.000020318 -0.000029592 10 1 -0.000008025 -0.000035805 -0.000012481 11 1 0.000025852 0.000038409 0.000036854 12 1 -0.000015698 0.000022352 -0.000002197 13 1 0.000004514 0.000004224 0.000018974 14 1 -0.000004082 0.000036074 -0.000003789 15 1 -0.000013441 -0.000042579 0.000002859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248011 RMS 0.000068261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116504 RMS 0.000036092 Search for a local minimum. Step number 11 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.06D-05 DEPred=-1.06D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 1.5108D+00 4.0562D-01 Trust test= 1.00D+00 RLast= 1.35D-01 DXMaxT set to 8.98D-01 ITU= 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00052 0.00411 0.00684 0.00991 0.02205 Eigenvalues --- 0.02400 0.03667 0.04507 0.05372 0.05474 Eigenvalues --- 0.05708 0.05915 0.08056 0.09395 0.13658 Eigenvalues --- 0.15507 0.16039 0.16370 0.19046 0.20703 Eigenvalues --- 0.22689 0.24141 0.24583 0.25416 0.27103 Eigenvalues --- 0.29288 0.32088 0.33748 0.34163 0.34278 Eigenvalues --- 0.35196 0.40235 0.51333 0.51561 0.51930 Eigenvalues --- 0.53970 0.55961 0.92569 0.96370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-5.59185983D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99044 0.13293 -0.06695 -0.09938 0.04295 Iteration 1 RMS(Cart)= 0.00160585 RMS(Int)= 0.00000349 Iteration 2 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87185 0.00006 -0.00009 0.00024 0.00016 2.87201 R2 2.28286 -0.00011 -0.00017 -0.00003 -0.00020 2.28266 R3 2.51984 0.00010 0.00001 0.00020 0.00022 2.52005 R4 2.66472 -0.00012 -0.00010 -0.00026 -0.00036 2.66436 R5 2.89846 0.00006 0.00030 0.00017 0.00046 2.89892 R6 2.06752 0.00003 -0.00006 0.00008 0.00002 2.06753 R7 1.82888 0.00000 -0.00003 0.00002 -0.00001 1.82887 R8 2.84904 0.00003 0.00013 -0.00002 0.00011 2.84915 R9 2.05494 0.00001 -0.00000 0.00002 0.00002 2.05496 R10 2.06288 0.00001 -0.00005 0.00003 -0.00002 2.06286 R11 2.28151 -0.00002 -0.00009 0.00004 -0.00004 2.28146 R12 2.53761 -0.00001 -0.00010 0.00003 -0.00008 2.53754 R13 1.83204 0.00000 -0.00008 0.00007 -0.00001 1.83203 R14 1.83218 0.00003 -0.00005 0.00010 0.00005 1.83223 A1 2.14385 0.00000 0.00005 0.00008 0.00012 2.14397 A2 1.96906 0.00001 -0.00026 0.00008 -0.00018 1.96888 A3 2.17028 -0.00001 0.00021 -0.00016 0.00006 2.17034 A4 1.90822 0.00000 -0.00008 0.00029 0.00020 1.90842 A5 1.95414 -0.00003 -0.00009 -0.00033 -0.00042 1.95372 A6 1.87136 -0.00000 0.00034 -0.00031 0.00003 1.87139 A7 1.91467 0.00002 0.00000 0.00037 0.00038 1.91505 A8 1.92244 -0.00000 0.00007 -0.00010 -0.00003 1.92241 A9 1.89254 0.00000 -0.00022 0.00006 -0.00017 1.89237 A10 1.86717 0.00007 0.00029 0.00020 0.00048 1.86765 A11 1.97581 0.00009 -0.00005 0.00033 0.00028 1.97608 A12 1.94461 -0.00005 0.00001 -0.00029 -0.00028 1.94433 A13 1.86363 -0.00002 -0.00040 0.00004 -0.00036 1.86327 A14 1.93464 -0.00000 0.00019 0.00006 0.00026 1.93490 A15 1.86108 -0.00003 0.00012 -0.00006 0.00005 1.86113 A16 1.87798 0.00001 0.00012 -0.00009 0.00003 1.87801 A17 2.17822 0.00007 -0.00013 0.00022 0.00009 2.17831 A18 1.95755 -0.00003 0.00008 -0.00009 -0.00001 1.95754 A19 2.14692 -0.00004 0.00006 -0.00014 -0.00008 2.14684 A20 1.90765 -0.00005 0.00017 -0.00033 -0.00016 1.90748 A21 1.88940 0.00003 0.00024 0.00003 0.00028 1.88968 D1 0.04230 0.00000 -0.00206 -0.00102 -0.00307 0.03923 D2 2.16785 0.00002 -0.00217 -0.00056 -0.00273 2.16512 D3 -2.04162 0.00000 -0.00229 -0.00088 -0.00317 -2.04479 D4 -3.10046 -0.00001 -0.00191 -0.00123 -0.00314 -3.10359 D5 -0.97490 0.00000 -0.00202 -0.00078 -0.00280 -0.97770 D6 1.09881 -0.00002 -0.00214 -0.00109 -0.00323 1.09557 D7 3.13592 0.00001 -0.00072 0.00026 -0.00047 3.13545 D8 -0.00686 -0.00001 -0.00058 0.00004 -0.00054 -0.00739 D9 -0.06000 0.00001 0.00368 0.00128 0.00497 -0.05504 D10 -2.20917 0.00003 0.00385 0.00126 0.00511 -2.20406 D11 1.99208 0.00001 0.00408 0.00102 0.00511 1.99719 D12 1.36349 0.00001 -0.00021 0.00052 0.00031 1.36379 D13 -0.83106 -0.00002 -0.00044 0.00041 -0.00003 -0.83110 D14 -2.87706 0.00001 -0.00035 0.00065 0.00029 -2.87677 D15 -2.79785 0.00001 -0.00038 0.00092 0.00054 -2.79731 D16 1.29078 -0.00001 -0.00061 0.00081 0.00020 1.29099 D17 -0.75522 0.00001 -0.00052 0.00105 0.00053 -0.75469 D18 -0.69765 0.00003 -0.00043 0.00106 0.00063 -0.69702 D19 -2.89220 0.00000 -0.00066 0.00095 0.00029 -2.89191 D20 1.34499 0.00003 -0.00057 0.00118 0.00061 1.34560 D21 0.70940 -0.00000 0.00281 -0.00104 0.00177 0.71117 D22 -2.46496 -0.00001 0.00298 -0.00118 0.00180 -2.46316 D23 2.90928 0.00000 0.00294 -0.00112 0.00182 2.91109 D24 -0.26509 -0.00001 0.00311 -0.00126 0.00185 -0.26324 D25 -1.33474 -0.00001 0.00325 -0.00123 0.00202 -1.33271 D26 1.77409 -0.00002 0.00342 -0.00137 0.00205 1.77614 D27 -3.09400 -0.00000 -0.00025 -0.00012 -0.00037 -3.09438 D28 0.01550 -0.00001 -0.00008 -0.00026 -0.00034 0.01516 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.006259 0.001800 NO RMS Displacement 0.001606 0.001200 NO Predicted change in Energy=-2.742800D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029732 -0.033960 0.008874 2 6 0 1.545987 0.034449 -0.069142 3 8 0 1.950509 1.384065 -0.121735 4 6 0 2.213267 -0.659882 1.124983 5 6 0 2.232708 -2.162604 1.004035 6 8 0 -0.672621 0.948394 -0.019057 7 8 0 -0.426954 -1.282914 0.108463 8 8 0 2.462090 -2.769120 -0.014342 9 8 0 2.002442 -2.768397 2.180097 10 1 0 1.847072 -0.485096 -0.983721 11 1 0 1.145177 1.920287 -0.144952 12 1 0 1.761906 -0.352883 2.065485 13 1 0 3.254985 -0.333816 1.136795 14 1 0 -1.394906 -1.266823 0.160202 15 1 0 2.070006 -3.726400 2.046916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519801 0.000000 3 O 2.391074 1.409917 0.000000 4 C 2.530870 1.534044 2.408540 0.000000 5 C 3.220959 2.539752 3.731737 1.507708 0.000000 6 O 1.207932 2.400006 2.661045 3.496245 4.377896 7 O 1.333554 2.378967 3.580237 2.896938 2.941038 8 O 3.660328 2.949958 4.185952 2.410158 1.207299 9 O 4.010355 3.622620 4.748060 2.367183 1.342806 10 H 2.119314 1.094091 2.060942 2.147389 2.629434 11 H 2.255429 1.929450 0.967797 3.067706 4.378687 12 H 2.707728 2.180202 2.799374 1.087438 2.150214 13 H 3.429923 2.123812 2.497333 1.091620 2.099319 14 H 1.890092 3.224090 4.277674 3.783926 3.830674 15 H 4.685130 4.346985 5.552853 3.205311 1.886671 6 7 8 9 10 6 O 0.000000 7 O 2.248411 0.000000 8 O 4.862751 3.251225 0.000000 9 O 5.080038 3.521405 2.242062 0.000000 10 H 3.055213 2.645859 2.556307 3.904785 0.000000 11 H 2.065144 3.577193 4.872562 5.303256 2.642358 12 H 3.459128 3.079935 3.264069 2.430165 3.053259 13 H 4.290239 3.938899 2.807936 2.929936 2.549842 14 H 2.336881 0.969468 4.142919 4.228083 3.525631 15 H 5.800340 3.995376 2.306274 0.969572 4.443029 11 12 13 14 15 11 H 0.000000 12 H 3.230123 0.000000 13 H 3.342925 1.758441 0.000000 14 H 4.086907 3.798797 4.842078 0.000000 15 H 6.127370 3.387607 3.707036 4.649175 0.000000 Stoichiometry C4H6O5 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.371793 -0.659076 0.045256 2 6 0 0.731825 0.692396 0.316842 3 8 0 1.660144 1.714508 0.031575 4 6 0 -0.540324 0.901617 -0.514514 5 6 0 -1.739268 0.175099 0.040362 6 8 0 2.518258 -0.780383 -0.315306 7 8 0 0.535376 -1.677483 0.249265 8 8 0 -2.014359 0.094594 1.213143 9 8 0 -2.506251 -0.350275 -0.928580 10 1 0 0.460116 0.715098 1.376414 11 1 0 2.489225 1.282277 -0.218290 12 1 0 -0.379354 0.642445 -1.558276 13 1 0 -0.772987 1.967270 -0.471075 14 1 0 0.992167 -2.510616 0.056653 15 1 0 -3.278660 -0.764376 -0.513881 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6941028 1.1167187 0.9329076 Standard basis: def2TZVPP (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 561 primitive gaussians, 414 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 473.0836188509 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 473.0619976644 Hartrees. 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.371793 -0.659076 0.045256 2 C 2 1.9255 1.100 0.731825 0.692396 0.316842 3 O 3 1.7500 1.100 1.660144 1.714508 0.031575 4 C 4 1.9255 1.100 -0.540324 0.901617 -0.514514 5 C 5 1.9255 1.100 -1.739268 0.175099 0.040362 6 O 6 1.7500 1.100 2.518258 -0.780383 -0.315306 7 O 7 1.7500 1.100 0.535376 -1.677483 0.249265 8 O 8 1.7500 1.100 -2.014359 0.094594 1.213143 9 O 9 1.7500 1.100 -2.506251 -0.350275 -0.928580 10 H 10 1.4430 1.100 0.460116 0.715098 1.376414 11 H 11 1.4430 1.100 2.489225 1.282277 -0.218290 12 H 12 1.4430 1.100 -0.379354 0.642445 -1.558276 13 H 13 1.4430 1.100 -0.772987 1.967270 -0.471075 14 H 14 1.4430 1.100 0.992167 -2.510616 0.056653 15 H 15 1.4430 1.100 -3.278660 -0.764376 -0.513881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8829 LenP2D= 20129. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.54D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "M3.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000390 0.000120 -0.000013 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 5410947. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 1337. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 903 172. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 1337. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1321 528. Error on total polarization charges = 0.00829 SCF Done: E(RB3LYP) = -532.456442386 A.U. after 16 cycles NFock= 16 Conv=0.16D-12 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8829 LenP2D= 20129. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023328 0.000040220 0.000003574 2 6 0.000063013 0.000084173 -0.000009220 3 8 -0.000025905 -0.000071739 -0.000027086 4 6 -0.000048416 -0.000039240 -0.000006329 5 6 0.000017850 0.000036078 -0.000023378 6 8 -0.000004438 0.000010869 0.000004845 7 8 0.000000697 -0.000048150 0.000005445 8 8 -0.000016905 -0.000016496 -0.000016132 9 8 -0.000005279 0.000004389 0.000031016 10 1 -0.000000298 -0.000003462 -0.000003935 11 1 0.000006668 0.000002729 0.000033574 12 1 -0.000007257 -0.000006896 0.000002800 13 1 0.000011582 -0.000007604 0.000026492 14 1 -0.000010823 0.000024364 -0.000004612 15 1 -0.000003817 -0.000009234 -0.000017055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084173 RMS 0.000027336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077520 RMS 0.000015831 Search for a local minimum. Step number 12 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -4.19D-07 DEPred=-2.74D-07 R= 1.53D+00 Trust test= 1.53D+00 RLast= 1.25D-02 DXMaxT set to 8.98D-01 ITU= 0 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00051 0.00353 0.00687 0.00726 0.02207 Eigenvalues --- 0.02403 0.03787 0.04607 0.05335 0.05471 Eigenvalues --- 0.05714 0.05933 0.08086 0.09611 0.13674 Eigenvalues --- 0.15350 0.16048 0.16941 0.18698 0.20351 Eigenvalues --- 0.22454 0.24243 0.24401 0.25534 0.27072 Eigenvalues --- 0.29645 0.33333 0.33652 0.34167 0.34327 Eigenvalues --- 0.34843 0.39332 0.51377 0.51587 0.51863 Eigenvalues --- 0.53090 0.56116 0.93583 0.96895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 RFO step: Lambda=-3.44601288D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.09657 -0.91609 -0.51583 0.30095 0.03508 RFO-DIIS coefs: -0.00068 Iteration 1 RMS(Cart)= 0.00099823 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87201 -0.00000 0.00018 -0.00013 0.00005 2.87206 R2 2.28266 0.00001 -0.00036 0.00023 -0.00013 2.28253 R3 2.52005 0.00004 0.00032 -0.00009 0.00022 2.52028 R4 2.66436 -0.00008 -0.00071 0.00027 -0.00044 2.66392 R5 2.89892 -0.00000 0.00055 -0.00026 0.00029 2.89922 R6 2.06753 0.00001 0.00015 -0.00013 0.00002 2.06755 R7 1.82887 0.00000 -0.00005 0.00003 -0.00002 1.82885 R8 2.84915 -0.00003 0.00021 -0.00027 -0.00005 2.84910 R9 2.05496 0.00000 0.00009 -0.00006 0.00002 2.05498 R10 2.06286 0.00001 -0.00001 0.00002 0.00001 2.06287 R11 2.28146 0.00002 -0.00011 0.00009 -0.00002 2.28145 R12 2.53754 0.00002 -0.00017 0.00015 -0.00002 2.53752 R13 1.83203 0.00001 -0.00002 0.00003 0.00001 1.83204 R14 1.83223 0.00001 0.00005 -0.00003 0.00002 1.83225 A1 2.14397 0.00000 0.00011 0.00002 0.00013 2.14410 A2 1.96888 0.00001 -0.00041 0.00025 -0.00016 1.96872 A3 2.17034 -0.00001 0.00029 -0.00027 0.00002 2.17036 A4 1.90842 -0.00000 0.00001 0.00003 0.00004 1.90846 A5 1.95372 -0.00003 -0.00020 -0.00030 -0.00050 1.95322 A6 1.87139 0.00001 -0.00014 0.00022 0.00008 1.87146 A7 1.91505 0.00002 0.00033 -0.00002 0.00031 1.91536 A8 1.92241 -0.00000 0.00026 -0.00021 0.00005 1.92247 A9 1.89237 0.00001 -0.00026 0.00028 0.00002 1.89239 A10 1.86765 -0.00000 0.00103 -0.00074 0.00029 1.86794 A11 1.97608 0.00001 0.00054 -0.00036 0.00018 1.97626 A12 1.94433 -0.00000 -0.00036 0.00024 -0.00011 1.94422 A13 1.86327 0.00001 -0.00049 0.00037 -0.00013 1.86314 A14 1.93490 -0.00000 0.00026 -0.00019 0.00008 1.93498 A15 1.86113 -0.00001 0.00010 -0.00008 0.00002 1.86116 A16 1.87801 -0.00000 -0.00010 0.00005 -0.00005 1.87796 A17 2.17831 0.00002 0.00033 -0.00021 0.00012 2.17843 A18 1.95754 -0.00002 -0.00028 0.00016 -0.00012 1.95742 A19 2.14684 0.00000 -0.00003 0.00004 0.00000 2.14684 A20 1.90748 -0.00003 -0.00019 -0.00008 -0.00027 1.90722 A21 1.88968 -0.00002 0.00048 -0.00045 0.00003 1.88971 D1 0.03923 -0.00000 -0.00179 -0.00007 -0.00187 0.03736 D2 2.16512 0.00000 -0.00150 -0.00028 -0.00178 2.16334 D3 -2.04479 0.00000 -0.00203 0.00003 -0.00200 -2.04679 D4 -3.10359 0.00000 -0.00210 0.00041 -0.00169 -3.10529 D5 -0.97770 0.00000 -0.00181 0.00021 -0.00160 -0.97931 D6 1.09557 0.00000 -0.00234 0.00052 -0.00182 1.09375 D7 3.13545 -0.00000 -0.00037 -0.00003 -0.00040 3.13505 D8 -0.00739 0.00000 -0.00069 0.00047 -0.00022 -0.00762 D9 -0.05504 0.00001 0.00391 0.00037 0.00428 -0.05075 D10 -2.20406 0.00003 0.00394 0.00074 0.00468 -2.19938 D11 1.99719 0.00001 0.00389 0.00054 0.00443 2.00162 D12 1.36379 0.00001 0.00078 0.00002 0.00080 1.36459 D13 -0.83110 0.00001 0.00028 0.00036 0.00064 -0.83045 D14 -2.87677 0.00001 0.00089 -0.00005 0.00085 -2.87592 D15 -2.79731 -0.00000 0.00089 -0.00016 0.00073 -2.79658 D16 1.29099 -0.00001 0.00039 0.00018 0.00058 1.29156 D17 -0.75469 -0.00000 0.00100 -0.00023 0.00078 -0.75391 D18 -0.69702 0.00001 0.00124 -0.00025 0.00099 -0.69603 D19 -2.89191 0.00001 0.00074 0.00009 0.00084 -2.89108 D20 1.34560 0.00001 0.00135 -0.00032 0.00104 1.34664 D21 0.71117 -0.00001 -0.00060 0.00015 -0.00045 0.71072 D22 -2.46316 -0.00001 0.00014 -0.00054 -0.00040 -2.46356 D23 2.91109 -0.00000 -0.00044 0.00004 -0.00040 2.91069 D24 -0.26324 -0.00000 0.00030 -0.00065 -0.00035 -0.26358 D25 -1.33271 -0.00002 -0.00036 -0.00005 -0.00041 -1.33312 D26 1.77614 -0.00002 0.00038 -0.00074 -0.00036 1.77579 D27 -3.09438 0.00000 -0.00100 0.00083 -0.00017 -3.09454 D28 0.01516 0.00000 -0.00027 0.00016 -0.00011 0.01505 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.004637 0.001800 NO RMS Displacement 0.000999 0.001200 YES Predicted change in Energy=-1.682114D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029716 -0.033815 0.008788 2 6 0 1.545980 0.034295 -0.069840 3 8 0 1.950701 1.383575 -0.123266 4 6 0 2.212971 -0.659898 1.124724 5 6 0 2.232874 -2.162615 1.004128 6 8 0 -0.672478 0.948615 -0.017472 7 8 0 -0.427092 -1.282952 0.107117 8 8 0 2.462392 -2.769418 -0.014037 9 8 0 2.002757 -2.768056 2.180389 10 1 0 1.846719 -0.485872 -0.984190 11 1 0 1.145640 1.920336 -0.142499 12 1 0 1.761187 -0.352729 2.064983 13 1 0 3.254592 -0.333514 1.136857 14 1 0 -1.394999 -1.266542 0.159678 15 1 0 2.070439 -3.726109 2.047541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519828 0.000000 3 O 2.390945 1.409684 0.000000 4 C 2.530592 1.534199 2.408744 0.000000 5 C 3.221241 2.540008 3.731769 1.507679 0.000000 6 O 1.207864 2.400058 2.661100 3.495389 4.377727 7 O 1.333673 2.378963 3.580132 2.897181 2.941744 8 O 3.660868 2.950208 4.185822 2.410199 1.207290 9 O 4.010587 3.622892 4.748218 2.367055 1.342797 10 H 2.119401 1.094100 2.060785 2.147544 2.629447 11 H 2.255412 1.929431 0.967785 3.066376 4.378050 12 H 2.706960 2.180268 2.799839 1.087450 2.150253 13 H 3.429604 2.123854 2.497285 1.091626 2.099317 14 H 1.890025 3.224005 4.277486 3.783752 3.831124 15 H 4.685520 4.347298 5.552982 3.205239 1.886694 6 7 8 9 10 6 O 0.000000 7 O 2.248472 0.000000 8 O 4.863249 3.251673 0.000000 9 O 5.079480 3.522521 2.242047 0.000000 10 H 3.055921 2.645091 2.556332 3.904776 0.000000 11 H 2.065290 3.577268 4.872795 5.302026 2.643822 12 H 3.457288 3.080117 3.264107 2.430119 3.053277 13 H 4.289313 3.939111 2.808161 2.929684 2.550326 14 H 2.336737 0.969472 4.143462 4.228778 3.525141 15 H 5.800079 3.996489 2.306294 0.969585 4.443038 11 12 13 14 15 11 H 0.000000 12 H 3.227801 0.000000 13 H 3.341298 1.758421 0.000000 14 H 4.086851 3.798256 4.841913 0.000000 15 H 6.126490 3.387571 3.706922 4.650028 0.000000 Stoichiometry C4H6O5 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372024 -0.658920 0.045325 2 6 0 0.731875 0.692438 0.317200 3 8 0 1.659993 1.714585 0.032555 4 6 0 -0.540191 0.901110 -0.514708 5 6 0 -1.739390 0.175029 0.040110 6 8 0 2.517944 -0.780076 -0.316787 7 8 0 0.536024 -1.677521 0.250852 8 8 0 -2.014837 0.094799 1.212817 9 8 0 -2.506173 -0.350395 -0.928950 10 1 0 0.459750 0.714800 1.376682 11 1 0 2.488138 1.282780 -0.221078 12 1 0 -0.378778 0.641382 -1.558276 13 1 0 -0.772754 1.966820 -0.471978 14 1 0 0.992867 -2.510483 0.057609 15 1 0 -3.278746 -0.764383 -0.514416 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6938139 1.1166080 0.9329175 Standard basis: def2TZVPP (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 561 primitive gaussians, 414 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 473.0772758200 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 473.0556547491 Hartrees. 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.372024 -0.658920 0.045325 2 C 2 1.9255 1.100 0.731875 0.692438 0.317200 3 O 3 1.7500 1.100 1.659993 1.714585 0.032555 4 C 4 1.9255 1.100 -0.540191 0.901110 -0.514708 5 C 5 1.9255 1.100 -1.739390 0.175029 0.040110 6 O 6 1.7500 1.100 2.517944 -0.780076 -0.316787 7 O 7 1.7500 1.100 0.536024 -1.677521 0.250852 8 O 8 1.7500 1.100 -2.014837 0.094799 1.212817 9 O 9 1.7500 1.100 -2.506173 -0.350395 -0.928950 10 H 10 1.4430 1.100 0.459750 0.714800 1.376682 11 H 11 1.4430 1.100 2.488138 1.282780 -0.221078 12 H 12 1.4430 1.100 -0.378778 0.641382 -1.558276 13 H 13 1.4430 1.100 -0.772754 1.966820 -0.471978 14 H 14 1.4430 1.100 0.992867 -2.510483 0.057609 15 H 15 1.4430 1.100 -3.278746 -0.764383 -0.514416 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8829 LenP2D= 20130. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.54D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "M3.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000049 0.000019 -0.000042 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 5402892. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1325. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1337 150. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1325. Iteration 1 A^-1*A deviation from orthogonality is 1.15D-15 for 844 185. Error on total polarization charges = 0.00829 SCF Done: E(RB3LYP) = -532.456442666 A.U. after 15 cycles NFock= 15 Conv=0.46D-12 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8829 LenP2D= 20130. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079655 -0.000102302 -0.000017960 2 6 -0.000007877 -0.000050948 0.000023957 3 8 0.000037275 0.000034646 -0.000032189 4 6 -0.000031221 0.000011824 -0.000040967 5 6 -0.000006025 0.000044332 -0.000009075 6 8 -0.000045117 0.000073303 0.000015372 7 8 -0.000003990 0.000039572 0.000005490 8 8 -0.000012812 -0.000012090 -0.000030566 9 8 -0.000010277 -0.000025552 0.000042605 10 1 0.000010669 0.000020179 0.000010952 11 1 -0.000009539 -0.000006237 0.000022427 12 1 0.000000459 -0.000020281 0.000003120 13 1 0.000010503 -0.000012940 0.000026756 14 1 -0.000011165 0.000003772 -0.000004048 15 1 -0.000000536 0.000002722 -0.000015872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102302 RMS 0.000031639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082967 RMS 0.000017613 Search for a local minimum. Step number 13 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -2.81D-07 DEPred=-1.68D-07 R= 1.67D+00 Trust test= 1.67D+00 RLast= 9.35D-03 DXMaxT set to 8.98D-01 ITU= 0 0 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00049 0.00213 0.00577 0.00711 0.02207 Eigenvalues --- 0.02408 0.03855 0.04711 0.05410 0.05468 Eigenvalues --- 0.05748 0.05974 0.08045 0.09656 0.13674 Eigenvalues --- 0.15448 0.16050 0.17476 0.18461 0.20340 Eigenvalues --- 0.23374 0.24152 0.25118 0.25666 0.27557 Eigenvalues --- 0.30158 0.33301 0.33968 0.34162 0.34722 Eigenvalues --- 0.36065 0.41124 0.51454 0.51723 0.52006 Eigenvalues --- 0.54417 0.56912 0.95525 0.98322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 RFO step: Lambda=-2.43863443D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.33452 -1.44788 0.05420 0.05915 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00168336 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87206 -0.00001 0.00009 -0.00006 0.00003 2.87208 R2 2.28253 0.00008 -0.00006 0.00006 0.00000 2.28253 R3 2.52028 -0.00002 0.00019 -0.00007 0.00013 2.52040 R4 2.66392 0.00003 -0.00048 0.00032 -0.00016 2.66376 R5 2.89922 -0.00003 0.00010 -0.00004 0.00005 2.89927 R6 2.06755 -0.00001 0.00007 -0.00009 -0.00001 2.06753 R7 1.82885 0.00001 -0.00001 0.00001 0.00001 1.82886 R8 2.84910 -0.00003 -0.00013 0.00005 -0.00008 2.84902 R9 2.05498 -0.00000 0.00002 -0.00000 0.00002 2.05501 R10 2.06287 0.00001 0.00006 -0.00002 0.00004 2.06292 R11 2.28145 0.00003 0.00000 0.00000 0.00001 2.28145 R12 2.53752 0.00004 0.00004 0.00004 0.00008 2.53760 R13 1.83204 0.00001 0.00003 -0.00000 0.00002 1.83206 R14 1.83225 -0.00001 0.00004 -0.00002 0.00001 1.83226 A1 2.14410 -0.00001 0.00005 -0.00005 0.00000 2.14411 A2 1.96872 0.00003 0.00002 0.00007 0.00009 1.96881 A3 2.17036 -0.00002 -0.00007 -0.00003 -0.00009 2.17027 A4 1.90846 -0.00000 -0.00001 -0.00001 -0.00002 1.90844 A5 1.95322 -0.00002 -0.00043 0.00011 -0.00033 1.95289 A6 1.87146 0.00001 -0.00013 0.00019 0.00006 1.87152 A7 1.91536 0.00002 0.00029 0.00005 0.00035 1.91570 A8 1.92247 -0.00001 0.00016 -0.00026 -0.00010 1.92237 A9 1.89239 0.00000 0.00012 -0.00009 0.00003 1.89242 A10 1.86794 -0.00003 0.00018 -0.00004 0.00013 1.86807 A11 1.97626 -0.00002 0.00034 -0.00014 0.00020 1.97647 A12 1.94422 0.00002 -0.00006 0.00013 0.00007 1.94429 A13 1.86314 0.00002 0.00006 0.00008 0.00014 1.86328 A14 1.93498 -0.00001 0.00004 -0.00016 -0.00012 1.93485 A15 1.86116 -0.00000 -0.00019 0.00010 -0.00009 1.86107 A16 1.87796 -0.00001 -0.00023 0.00001 -0.00022 1.87774 A17 2.17843 -0.00001 0.00025 -0.00006 0.00019 2.17862 A18 1.95742 0.00001 -0.00021 0.00010 -0.00011 1.95732 A19 2.14684 0.00000 -0.00004 -0.00004 -0.00008 2.14676 A20 1.90722 0.00001 -0.00040 0.00025 -0.00016 1.90706 A21 1.88971 -0.00002 -0.00008 0.00002 -0.00005 1.88965 D1 0.03736 -0.00001 -0.00022 -0.00101 -0.00122 0.03614 D2 2.16334 -0.00000 -0.00014 -0.00087 -0.00101 2.16233 D3 -2.04679 -0.00000 -0.00032 -0.00080 -0.00113 -2.04791 D4 -3.10529 -0.00000 -0.00020 -0.00076 -0.00096 -3.10625 D5 -0.97931 0.00001 -0.00012 -0.00063 -0.00075 -0.98006 D6 1.09375 0.00001 -0.00031 -0.00056 -0.00087 1.09288 D7 3.13505 -0.00000 0.00009 -0.00023 -0.00013 3.13492 D8 -0.00762 0.00001 0.00011 0.00002 0.00013 -0.00749 D9 -0.05075 0.00000 0.00281 -0.00050 0.00230 -0.04845 D10 -2.19938 0.00002 0.00316 -0.00067 0.00250 -2.19688 D11 2.00162 0.00001 0.00273 -0.00043 0.00231 2.00393 D12 1.36459 0.00000 0.00188 -0.00043 0.00146 1.36605 D13 -0.83045 0.00001 0.00162 -0.00021 0.00141 -0.82904 D14 -2.87592 0.00000 0.00189 -0.00033 0.00155 -2.87437 D15 -2.79658 -0.00000 0.00179 -0.00033 0.00146 -2.79512 D16 1.29156 0.00001 0.00152 -0.00011 0.00141 1.29297 D17 -0.75391 -0.00000 0.00179 -0.00023 0.00155 -0.75235 D18 -0.69603 -0.00000 0.00223 -0.00066 0.00156 -0.69447 D19 -2.89108 0.00000 0.00196 -0.00045 0.00151 -2.88956 D20 1.34664 -0.00001 0.00223 -0.00057 0.00166 1.34830 D21 0.71072 -0.00001 -0.00240 -0.00081 -0.00320 0.70751 D22 -2.46356 -0.00001 -0.00254 -0.00079 -0.00333 -2.46689 D23 2.91069 -0.00000 -0.00219 -0.00087 -0.00305 2.90764 D24 -0.26358 -0.00000 -0.00232 -0.00085 -0.00318 -0.26676 D25 -1.33312 -0.00002 -0.00255 -0.00089 -0.00343 -1.33656 D26 1.77579 -0.00002 -0.00268 -0.00087 -0.00356 1.77223 D27 -3.09454 0.00001 0.00019 0.00007 0.00026 -3.09428 D28 0.01505 0.00000 0.00006 0.00009 0.00014 0.01520 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.007112 0.001800 NO RMS Displacement 0.001684 0.001200 NO Predicted change in Energy=-1.172743D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029552 -0.033277 0.008348 2 6 0 1.545872 0.034019 -0.070157 3 8 0 1.951239 1.382987 -0.124325 4 6 0 2.211946 -0.660200 1.124941 5 6 0 2.232796 -2.162851 1.004245 6 8 0 -0.672083 0.949569 -0.017326 7 8 0 -0.428096 -1.282215 0.106185 8 8 0 2.460592 -2.769628 -0.014326 9 8 0 2.005818 -2.768414 2.181102 10 1 0 1.846497 -0.486736 -0.984201 11 1 0 1.146518 1.920327 -0.141832 12 1 0 1.759119 -0.353484 2.064859 13 1 0 3.253428 -0.333352 1.138426 14 1 0 -1.396000 -1.265035 0.158798 15 1 0 2.074202 -3.726411 2.048163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519841 0.000000 3 O 2.390875 1.409600 0.000000 4 C 2.530347 1.534227 2.408993 0.000000 5 C 3.221984 2.540165 3.731743 1.507634 0.000000 6 O 1.207864 2.400072 2.661037 3.494818 4.378251 7 O 1.333740 2.379100 3.580178 2.897342 2.943192 8 O 3.660340 2.949622 4.185183 2.410278 1.207294 9 O 4.013410 3.623996 4.748905 2.366967 1.342839 10 H 2.119450 1.094092 2.060636 2.147585 2.629165 11 H 2.255379 1.929451 0.967790 3.065774 4.377880 12 H 2.706136 2.180351 2.800851 1.087462 2.150135 13 H 3.429358 2.124001 2.497209 1.091649 2.099229 14 H 1.889990 3.224061 4.277404 3.783719 3.832624 15 H 4.688356 4.348247 5.553447 3.205147 1.886701 6 7 8 9 10 6 O 0.000000 7 O 2.248476 0.000000 8 O 4.862725 3.251376 0.000000 9 O 5.082089 3.526755 2.242036 0.000000 10 H 3.056316 2.644902 2.555263 3.905199 0.000000 11 H 2.065232 3.577317 4.872241 5.302708 2.644525 12 H 3.456036 3.079425 3.263868 2.430279 3.053222 13 H 4.288506 3.939478 2.809425 2.928009 2.551181 14 H 2.336567 0.969484 4.143317 4.233465 3.525051 15 H 5.802855 4.000859 2.306208 0.969592 4.443262 11 12 13 14 15 11 H 0.000000 12 H 3.227225 0.000000 13 H 3.340239 1.758307 0.000000 14 H 4.086723 3.797206 4.841992 0.000000 15 H 6.127180 3.387653 3.705543 4.655146 0.000000 Stoichiometry C4H6O5 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372791 -0.658495 0.044747 2 6 0 0.731623 0.692195 0.317614 3 8 0 1.659093 1.715152 0.034191 4 6 0 -0.540440 0.900163 -0.514527 5 6 0 -1.739693 0.174334 0.040382 6 8 0 2.518544 -0.778485 -0.318279 7 8 0 0.537820 -1.678040 0.250205 8 8 0 -2.013886 0.091936 1.213236 9 8 0 -2.508344 -0.348119 -0.928863 10 1 0 0.459203 0.713525 1.377034 11 1 0 2.487043 1.284243 -0.221608 12 1 0 -0.378958 0.639910 -1.557967 13 1 0 -0.773260 1.965872 -0.472612 14 1 0 0.995445 -2.510397 0.056143 15 1 0 -3.280978 -0.761888 -0.514206 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6942470 1.1160604 0.9326782 Standard basis: def2TZVPP (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 561 primitive gaussians, 414 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 473.0517254403 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 473.0301061272 Hartrees. 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.372791 -0.658495 0.044747 2 C 2 1.9255 1.100 0.731623 0.692195 0.317614 3 O 3 1.7500 1.100 1.659093 1.715152 0.034191 4 C 4 1.9255 1.100 -0.540440 0.900163 -0.514527 5 C 5 1.9255 1.100 -1.739693 0.174334 0.040382 6 O 6 1.7500 1.100 2.518544 -0.778485 -0.318279 7 O 7 1.7500 1.100 0.537820 -1.678040 0.250205 8 O 8 1.7500 1.100 -2.013886 0.091936 1.213236 9 O 9 1.7500 1.100 -2.508344 -0.348119 -0.928863 10 H 10 1.4430 1.100 0.459203 0.713525 1.377034 11 H 11 1.4430 1.100 2.487043 1.284243 -0.221608 12 H 12 1.4430 1.100 -0.378958 0.639910 -1.557967 13 H 13 1.4430 1.100 -0.773260 1.965872 -0.472612 14 H 14 1.4430 1.100 0.995445 -2.510397 0.056143 15 H 15 1.4430 1.100 -3.280978 -0.761888 -0.514206 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8826 LenP2D= 20126. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.54D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "M3.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000465 -0.000121 -0.000163 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 5419008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1344. Iteration 1 A*A^-1 deviation from orthogonality is 1.52D-15 for 1171 519. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1344. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 1343 492. Error on total polarization charges = 0.00829 SCF Done: E(RB3LYP) = -532.456442981 A.U. after 15 cycles NFock= 15 Conv=0.34D-12 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8826 LenP2D= 20126. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057624 -0.000138105 -0.000011855 2 6 -0.000050783 -0.000115233 0.000013309 3 8 0.000062993 0.000080169 -0.000016215 4 6 -0.000016860 0.000045161 -0.000035935 5 6 -0.000019407 0.000000876 -0.000008026 6 8 -0.000039307 0.000077686 0.000010543 7 8 0.000011232 0.000085747 -0.000001748 8 8 -0.000009905 0.000004225 -0.000023238 9 8 -0.000009067 -0.000018623 0.000024817 10 1 0.000015259 0.000021653 0.000018056 11 1 -0.000011307 -0.000018094 0.000019427 12 1 0.000005756 -0.000021979 0.000006717 13 1 0.000005204 -0.000011169 0.000017297 14 1 0.000000246 -0.000002851 -0.000000860 15 1 -0.000001679 0.000010537 -0.000012291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138105 RMS 0.000040361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083275 RMS 0.000020987 Search for a local minimum. Step number 14 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -3.15D-07 DEPred=-1.17D-07 R= 2.68D+00 Trust test= 2.68D+00 RLast= 1.05D-02 DXMaxT set to 8.98D-01 ITU= 0 0 0 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00049 0.00118 0.00531 0.00715 0.02202 Eigenvalues --- 0.02414 0.03880 0.04738 0.05413 0.05483 Eigenvalues --- 0.05713 0.05999 0.08083 0.09489 0.13713 Eigenvalues --- 0.15590 0.16089 0.17171 0.19146 0.20386 Eigenvalues --- 0.23690 0.24107 0.24870 0.25983 0.27503 Eigenvalues --- 0.30783 0.33462 0.34017 0.34157 0.34836 Eigenvalues --- 0.35915 0.43908 0.51377 0.51778 0.52032 Eigenvalues --- 0.55963 0.62199 0.96222 0.96829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.36861839D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.88803 -0.18753 -1.24046 0.55628 -0.01632 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00186664 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87208 -0.00002 -0.00004 0.00001 -0.00003 2.87206 R2 2.28253 0.00008 -0.00001 0.00007 0.00006 2.28260 R3 2.52040 -0.00007 0.00017 -0.00019 -0.00002 2.52039 R4 2.66376 0.00007 -0.00027 0.00027 -0.00000 2.66376 R5 2.89927 -0.00004 0.00007 -0.00012 -0.00005 2.89922 R6 2.06753 -0.00002 -0.00002 -0.00003 -0.00005 2.06748 R7 1.82886 0.00000 -0.00001 0.00003 0.00002 1.82888 R8 2.84902 -0.00001 -0.00016 0.00010 -0.00006 2.84895 R9 2.05501 -0.00000 0.00003 -0.00000 0.00003 2.05503 R10 2.06292 0.00000 0.00005 0.00000 0.00005 2.06297 R11 2.28145 0.00001 0.00001 -0.00000 0.00001 2.28146 R12 2.53760 0.00002 0.00008 0.00000 0.00009 2.53769 R13 1.83206 -0.00000 0.00003 -0.00002 0.00001 1.83207 R14 1.83226 -0.00001 -0.00000 -0.00000 -0.00000 1.83226 A1 2.14411 -0.00001 0.00006 -0.00012 -0.00006 2.14405 A2 1.96881 0.00001 0.00001 0.00010 0.00011 1.96892 A3 2.17027 0.00000 -0.00007 0.00001 -0.00006 2.17021 A4 1.90844 -0.00000 -0.00008 0.00005 -0.00003 1.90841 A5 1.95289 -0.00001 -0.00047 0.00012 -0.00034 1.95255 A6 1.87152 0.00001 0.00015 0.00003 0.00018 1.87171 A7 1.91570 0.00001 0.00034 -0.00000 0.00034 1.91604 A8 1.92237 -0.00001 -0.00006 -0.00009 -0.00015 1.92222 A9 1.89242 -0.00000 0.00011 -0.00012 -0.00001 1.89241 A10 1.86807 -0.00005 0.00010 -0.00020 -0.00010 1.86797 A11 1.97647 -0.00003 0.00012 0.00001 0.00013 1.97660 A12 1.94429 0.00003 0.00012 0.00008 0.00020 1.94449 A13 1.86328 0.00001 0.00018 0.00002 0.00019 1.86348 A14 1.93485 -0.00001 -0.00019 0.00002 -0.00016 1.93469 A15 1.86107 0.00001 -0.00003 -0.00009 -0.00012 1.86095 A16 1.87774 -0.00001 -0.00021 -0.00006 -0.00027 1.87747 A17 2.17862 -0.00002 0.00018 0.00000 0.00018 2.17880 A18 1.95732 -0.00000 -0.00016 0.00003 -0.00013 1.95719 A19 2.14676 0.00002 -0.00002 -0.00004 -0.00005 2.14671 A20 1.90706 0.00002 -0.00022 0.00016 -0.00006 1.90699 A21 1.88965 -0.00002 -0.00015 0.00007 -0.00008 1.88957 D1 0.03614 -0.00001 -0.00127 -0.00001 -0.00127 0.03486 D2 2.16233 -0.00001 -0.00120 0.00011 -0.00109 2.16124 D3 -2.04791 -0.00000 -0.00124 0.00005 -0.00119 -2.04910 D4 -3.10625 0.00000 -0.00081 -0.00008 -0.00089 -3.10714 D5 -0.98006 0.00000 -0.00075 0.00004 -0.00071 -0.98077 D6 1.09288 0.00001 -0.00079 -0.00001 -0.00080 1.09208 D7 3.13492 -0.00001 -0.00031 0.00000 -0.00030 3.13461 D8 -0.00749 0.00000 0.00015 -0.00007 0.00009 -0.00740 D9 -0.04845 0.00000 0.00301 0.00011 0.00312 -0.04533 D10 -2.19688 0.00001 0.00343 -0.00008 0.00335 -2.19353 D11 2.00393 0.00001 0.00311 0.00013 0.00324 2.00717 D12 1.36605 -0.00000 0.00145 -0.00004 0.00141 1.36746 D13 -0.82904 0.00001 0.00151 -0.00014 0.00137 -0.82767 D14 -2.87437 -0.00000 0.00160 -0.00013 0.00147 -2.87290 D15 -2.79512 -0.00000 0.00127 0.00011 0.00138 -2.79374 D16 1.29297 0.00001 0.00133 0.00001 0.00134 1.29431 D17 -0.75235 -0.00000 0.00142 0.00002 0.00143 -0.75092 D18 -0.69447 -0.00001 0.00147 -0.00007 0.00140 -0.69307 D19 -2.88956 0.00000 0.00153 -0.00018 0.00135 -2.88821 D20 1.34830 -0.00001 0.00162 -0.00017 0.00145 1.34975 D21 0.70751 -0.00001 -0.00368 0.00000 -0.00368 0.70383 D22 -2.46689 -0.00001 -0.00371 -0.00018 -0.00389 -2.47077 D23 2.90764 0.00000 -0.00358 0.00014 -0.00344 2.90420 D24 -0.26676 -0.00000 -0.00361 -0.00004 -0.00365 -0.27041 D25 -1.33656 -0.00001 -0.00394 0.00003 -0.00391 -1.34047 D26 1.77223 -0.00001 -0.00397 -0.00015 -0.00412 1.76811 D27 -3.09428 0.00001 0.00022 0.00028 0.00049 -3.09379 D28 0.01520 0.00000 0.00019 0.00010 0.00029 0.01549 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.007923 0.001800 NO RMS Displacement 0.001867 0.001200 NO Predicted change in Energy=-1.164736D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029434 -0.032773 0.007716 2 6 0 1.545788 0.033688 -0.070560 3 8 0 1.951823 1.382425 -0.125481 4 6 0 2.210808 -0.660474 1.125123 5 6 0 2.232483 -2.163072 1.004346 6 8 0 -0.671589 0.950565 -0.017401 7 8 0 -0.429070 -1.281420 0.105150 8 8 0 2.458113 -2.769845 -0.014715 9 8 0 2.009202 -2.768695 2.181932 10 1 0 1.846485 -0.487651 -0.984214 11 1 0 1.147317 1.920184 -0.140569 12 1 0 1.756980 -0.354207 2.064721 13 1 0 3.252190 -0.333281 1.140024 14 1 0 -1.396959 -1.263520 0.157901 15 1 0 2.078395 -3.726624 2.048927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519827 0.000000 3 O 2.390838 1.409599 0.000000 4 C 2.530019 1.534201 2.409257 0.000000 5 C 3.222556 2.540223 3.731733 1.507600 0.000000 6 O 1.207898 2.400052 2.660916 3.494140 4.378623 7 O 1.333731 2.379170 3.580211 2.897390 2.944440 8 O 3.659309 2.948771 4.184488 2.410360 1.207297 9 O 4.016461 3.625166 4.749657 2.366872 1.342886 10 H 2.119554 1.094064 2.060510 2.147533 2.628764 11 H 2.255147 1.929390 0.967803 3.064765 4.377373 12 H 2.705365 2.180479 2.801934 1.087476 2.149998 13 H 3.429078 2.124144 2.497219 1.091675 2.099130 14 H 1.889945 3.224082 4.277344 3.783538 3.833864 15 H 4.691409 4.349236 5.553958 3.205031 1.886687 6 7 8 9 10 6 O 0.000000 7 O 2.248464 0.000000 8 O 4.861737 3.250477 0.000000 9 O 5.084938 3.531314 2.242048 0.000000 10 H 3.056777 2.644793 2.553904 3.905652 0.000000 11 H 2.064885 3.577099 4.871385 5.303060 2.645419 12 H 3.454794 3.078710 3.263579 2.430454 3.053166 13 H 4.287648 3.939746 2.810840 2.926061 2.551905 14 H 2.336464 0.969490 4.142509 4.238417 3.525099 15 H 5.805878 4.005581 2.306129 0.969591 4.443498 11 12 13 14 15 11 H 0.000000 12 H 3.226119 0.000000 13 H 3.338938 1.758168 0.000000 14 H 4.086367 3.796069 4.841951 0.000000 15 H 6.127581 3.387736 3.703874 4.660573 0.000000 Stoichiometry C4H6O5 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.373485 -0.658102 0.044089 2 6 0 0.731350 0.691867 0.318168 3 8 0 1.658266 1.715701 0.036102 4 6 0 -0.540641 0.899288 -0.514170 5 6 0 -1.739907 0.173551 0.040737 6 8 0 2.519087 -0.776826 -0.319943 7 8 0 0.539558 -1.678557 0.249213 8 8 0 -2.012545 0.088367 1.213758 9 8 0 -2.510781 -0.345184 -0.928804 10 1 0 0.458597 0.712125 1.377494 11 1 0 2.485683 1.285494 -0.222634 12 1 0 -0.379198 0.638751 -1.557559 13 1 0 -0.773796 1.964974 -0.472857 14 1 0 0.997833 -2.510310 0.054067 15 1 0 -3.283517 -0.758679 -0.514065 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6948154 1.1155351 0.9324811 Standard basis: def2TZVPP (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 561 primitive gaussians, 414 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 473.0326770007 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 473.0110587294 Hartrees. 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.373485 -0.658102 0.044089 2 C 2 1.9255 1.100 0.731350 0.691867 0.318168 3 O 3 1.7500 1.100 1.658266 1.715701 0.036102 4 C 4 1.9255 1.100 -0.540641 0.899288 -0.514170 5 C 5 1.9255 1.100 -1.739907 0.173551 0.040737 6 O 6 1.7500 1.100 2.519087 -0.776826 -0.319943 7 O 7 1.7500 1.100 0.539558 -1.678557 0.249213 8 O 8 1.7500 1.100 -2.012545 0.088367 1.213758 9 O 9 1.7500 1.100 -2.510781 -0.345184 -0.928804 10 H 10 1.4430 1.100 0.458597 0.712125 1.377494 11 H 11 1.4430 1.100 2.485683 1.285494 -0.222634 12 H 12 1.4430 1.100 -0.379198 0.638751 -1.557559 13 H 13 1.4430 1.100 -0.773796 1.964974 -0.472857 14 H 14 1.4430 1.100 0.997833 -2.510310 0.054067 15 H 15 1.4430 1.100 -3.283517 -0.758679 -0.514065 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8826 LenP2D= 20123. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.54D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "M3.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000595 -0.000146 -0.000150 Ang= -0.07 deg. Requested convergence on RMS density matrix=1.00D-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 5443227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1341. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1332 457. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1341. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-15 for 1346 494. Error on total polarization charges = 0.00829 SCF Done: E(RB3LYP) = -532.456443223 A.U. after 15 cycles NFock= 15 Conv=0.37D-12 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8826 LenP2D= 20123. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023317 -0.000101174 -0.000007263 2 6 -0.000059736 -0.000126893 0.000007945 3 8 0.000051206 0.000082452 -0.000003676 4 6 0.000007486 0.000047896 -0.000016641 5 6 -0.000018827 -0.000032723 -0.000001740 6 8 -0.000018199 0.000050831 0.000007708 7 8 0.000015046 0.000087964 -0.000008347 8 8 -0.000007938 0.000014335 -0.000009381 9 8 -0.000004945 -0.000009079 -0.000000027 10 1 0.000014543 0.000023164 0.000015500 11 1 -0.000002700 -0.000013926 0.000010484 12 1 0.000004808 -0.000018577 0.000006045 13 1 -0.000001970 -0.000008785 0.000005977 14 1 0.000004608 -0.000004434 0.000000720 15 1 -0.000006700 0.000008948 -0.000007304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126893 RMS 0.000035767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073686 RMS 0.000017687 Search for a local minimum. Step number 15 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -2.42D-07 DEPred=-1.16D-07 R= 2.08D+00 Trust test= 2.08D+00 RLast= 1.19D-02 DXMaxT set to 8.98D-01 ITU= 0 0 0 0 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00052 0.00098 0.00534 0.00728 0.02210 Eigenvalues --- 0.02409 0.03881 0.04688 0.05347 0.05530 Eigenvalues --- 0.05673 0.06064 0.08111 0.09335 0.13761 Eigenvalues --- 0.15751 0.16091 0.16615 0.19071 0.20556 Eigenvalues --- 0.23220 0.24017 0.24819 0.26129 0.27214 Eigenvalues --- 0.30193 0.33556 0.33925 0.34146 0.34605 Eigenvalues --- 0.34922 0.43042 0.51322 0.51761 0.52007 Eigenvalues --- 0.55455 0.59155 0.92422 0.96706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-8.26120937D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.41830 -0.37704 -0.04127 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00085080 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87206 -0.00002 -0.00001 -0.00004 -0.00005 2.87200 R2 2.28260 0.00005 0.00003 0.00003 0.00006 2.28266 R3 2.52039 -0.00007 -0.00000 -0.00011 -0.00011 2.52028 R4 2.66376 0.00007 -0.00001 0.00014 0.00014 2.66389 R5 2.89922 -0.00002 -0.00002 -0.00004 -0.00006 2.89916 R6 2.06748 -0.00002 -0.00002 -0.00004 -0.00006 2.06742 R7 1.82888 -0.00000 0.00001 0.00000 0.00001 1.82890 R8 2.84895 0.00000 -0.00003 0.00003 -0.00000 2.84895 R9 2.05503 -0.00000 0.00001 -0.00000 0.00001 2.05504 R10 2.06297 -0.00000 0.00002 -0.00001 0.00001 2.06298 R11 2.28146 -0.00000 0.00000 -0.00000 -0.00000 2.28146 R12 2.53769 -0.00000 0.00004 -0.00001 0.00003 2.53771 R13 1.83207 -0.00001 0.00001 -0.00001 -0.00000 1.83207 R14 1.83226 -0.00001 -0.00000 -0.00001 -0.00001 1.83225 A1 2.14405 -0.00001 -0.00002 -0.00003 -0.00005 2.14400 A2 1.96892 -0.00000 0.00005 -0.00000 0.00005 1.96897 A3 2.17021 0.00001 -0.00003 0.00003 0.00000 2.17021 A4 1.90841 -0.00000 -0.00001 -0.00006 -0.00007 1.90834 A5 1.95255 0.00001 -0.00016 0.00007 -0.00009 1.95246 A6 1.87171 0.00001 0.00008 0.00012 0.00020 1.87190 A7 1.91604 -0.00000 0.00016 -0.00006 0.00010 1.91614 A8 1.92222 -0.00000 -0.00007 -0.00010 -0.00016 1.92206 A9 1.89241 -0.00000 -0.00000 0.00003 0.00002 1.89244 A10 1.86797 -0.00003 -0.00004 -0.00013 -0.00017 1.86780 A11 1.97660 -0.00003 0.00006 -0.00006 0.00000 1.97660 A12 1.94449 0.00002 0.00009 0.00007 0.00015 1.94464 A13 1.86348 0.00001 0.00009 0.00002 0.00011 1.86359 A14 1.93469 -0.00001 -0.00007 -0.00005 -0.00012 1.93457 A15 1.86095 0.00001 -0.00005 0.00001 -0.00004 1.86091 A16 1.87747 -0.00001 -0.00012 0.00002 -0.00010 1.87737 A17 2.17880 -0.00002 0.00008 -0.00004 0.00004 2.17884 A18 1.95719 -0.00000 -0.00006 -0.00001 -0.00007 1.95712 A19 2.14671 0.00002 -0.00003 0.00005 0.00002 2.14673 A20 1.90699 0.00002 -0.00003 0.00008 0.00005 1.90704 A21 1.88957 -0.00001 -0.00004 -0.00001 -0.00004 1.88953 D1 0.03486 -0.00000 -0.00058 -0.00020 -0.00079 0.03408 D2 2.16124 -0.00001 -0.00050 -0.00027 -0.00077 2.16047 D3 -2.04910 -0.00000 -0.00054 -0.00012 -0.00067 -2.04977 D4 -3.10714 0.00000 -0.00041 -0.00015 -0.00056 -3.10770 D5 -0.98077 -0.00000 -0.00033 -0.00022 -0.00054 -0.98131 D6 1.09208 0.00001 -0.00037 -0.00007 -0.00044 1.09164 D7 3.13461 -0.00001 -0.00013 -0.00013 -0.00027 3.13435 D8 -0.00740 0.00000 0.00004 -0.00008 -0.00003 -0.00743 D9 -0.04533 0.00000 0.00140 0.00011 0.00151 -0.04382 D10 -2.19353 -0.00000 0.00150 0.00010 0.00160 -2.19193 D11 2.00717 0.00001 0.00145 0.00016 0.00161 2.00878 D12 1.36746 -0.00000 0.00065 -0.00011 0.00054 1.36801 D13 -0.82767 0.00001 0.00063 -0.00005 0.00058 -0.82709 D14 -2.87290 0.00000 0.00068 -0.00012 0.00056 -2.87234 D15 -2.79374 -0.00000 0.00064 -0.00018 0.00046 -2.79328 D16 1.29431 0.00001 0.00062 -0.00012 0.00050 1.29481 D17 -0.75092 -0.00000 0.00066 -0.00018 0.00048 -0.75044 D18 -0.69307 -0.00001 0.00065 -0.00032 0.00033 -0.69274 D19 -2.88821 -0.00000 0.00063 -0.00025 0.00037 -2.88783 D20 1.34975 -0.00001 0.00068 -0.00032 0.00035 1.35010 D21 0.70383 -0.00000 -0.00167 -0.00000 -0.00167 0.70216 D22 -2.47077 -0.00001 -0.00176 -0.00000 -0.00177 -2.47254 D23 2.90420 0.00000 -0.00157 -0.00000 -0.00157 2.90263 D24 -0.27041 -0.00000 -0.00166 -0.00000 -0.00166 -0.27207 D25 -1.34047 -0.00000 -0.00178 -0.00000 -0.00178 -1.34225 D26 1.76811 -0.00000 -0.00187 -0.00000 -0.00187 1.76624 D27 -3.09379 0.00000 0.00022 0.00001 0.00023 -3.09356 D28 0.01549 0.00000 0.00013 0.00001 0.00014 0.01563 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003467 0.001800 NO RMS Displacement 0.000851 0.001200 YES Predicted change in Energy=-4.128738D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029394 -0.032589 0.007407 2 6 0 1.545744 0.033481 -0.070750 3 8 0 1.952035 1.382203 -0.125979 4 6 0 2.210356 -0.660575 1.125181 5 6 0 2.232282 -2.163169 1.004419 6 8 0 -0.671318 0.951022 -0.017233 7 8 0 -0.429498 -1.281064 0.104431 8 8 0 2.456785 -2.769956 -0.014880 9 8 0 2.010751 -2.768740 2.182379 10 1 0 1.846585 -0.488000 -0.984237 11 1 0 1.147537 1.920019 -0.139871 12 1 0 1.756179 -0.354494 2.064677 13 1 0 3.251708 -0.333291 1.140612 14 1 0 -1.397371 -1.262905 0.157367 15 1 0 2.080230 -3.726642 2.049378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519799 0.000000 3 O 2.390811 1.409671 0.000000 4 C 2.529897 1.534169 2.409372 0.000000 5 C 3.222750 2.540196 3.731756 1.507598 0.000000 6 O 1.207931 2.400022 2.660774 3.493766 4.378682 7 O 1.333674 2.379138 3.580193 2.897545 2.945023 8 O 3.658674 2.948284 4.184201 2.410385 1.207296 9 O 4.017810 3.625640 4.749978 2.366826 1.342900 10 H 2.119655 1.094032 2.060433 2.147500 2.628633 11 H 2.254909 1.929345 0.967810 3.064214 4.377042 12 H 2.705137 2.180564 2.802400 1.087481 2.149913 13 H 3.428976 2.124202 2.497263 1.091681 2.099102 14 H 1.889927 3.224062 4.277312 3.783537 3.834364 15 H 4.692717 4.349614 5.554179 3.204971 1.886665 6 7 8 9 10 6 O 0.000000 7 O 2.248442 0.000000 8 O 4.861143 3.249871 0.000000 9 O 5.086100 3.533534 2.242073 0.000000 10 H 3.057076 2.644750 2.553296 3.905916 0.000000 11 H 2.064516 3.576822 4.870895 5.303060 2.645785 12 H 3.454195 3.078682 3.263413 2.430482 3.053175 13 H 4.287213 3.939952 2.811477 2.925177 2.552115 14 H 2.336474 0.969489 4.141906 4.240696 3.525193 15 H 5.807102 4.007792 2.306123 0.969584 4.443671 11 12 13 14 15 11 H 0.000000 12 H 3.225506 0.000000 13 H 3.338350 1.758110 0.000000 14 H 4.086063 3.795776 4.841991 0.000000 15 H 6.127602 3.387717 3.703113 4.662983 0.000000 Stoichiometry C4H6O5 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.373744 -0.657945 0.043759 2 6 0 0.731185 0.691653 0.318519 3 8 0 1.657948 1.715905 0.037107 4 6 0 -0.540736 0.899034 -0.513879 5 6 0 -1.739990 0.173179 0.040896 6 8 0 2.519226 -0.776023 -0.320969 7 8 0 0.540384 -1.678798 0.248832 8 8 0 -2.011858 0.086479 1.213984 9 8 0 -2.511869 -0.343655 -0.928880 10 1 0 0.458338 0.711476 1.377796 11 1 0 2.485018 1.285887 -0.223078 12 1 0 -0.379369 0.638574 -1.557304 13 1 0 -0.774053 1.964692 -0.472598 14 1 0 0.998841 -2.510290 0.053009 15 1 0 -3.284630 -0.757131 -0.514187 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6950470 1.1153210 0.9324232 Standard basis: def2TZVPP (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 561 primitive gaussians, 414 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 473.0266240716 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 473.0050061125 Hartrees. 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.373744 -0.657945 0.043759 2 C 2 1.9255 1.100 0.731185 0.691653 0.318519 3 O 3 1.7500 1.100 1.657948 1.715905 0.037107 4 C 4 1.9255 1.100 -0.540736 0.899034 -0.513879 5 C 5 1.9255 1.100 -1.739990 0.173179 0.040896 6 O 6 1.7500 1.100 2.519226 -0.776023 -0.320969 7 O 7 1.7500 1.100 0.540384 -1.678798 0.248832 8 O 8 1.7500 1.100 -2.011858 0.086479 1.213984 9 O 9 1.7500 1.100 -2.511869 -0.343655 -0.928880 10 H 10 1.4430 1.100 0.458338 0.711476 1.377796 11 H 11 1.4430 1.100 2.485018 1.285887 -0.223078 12 H 12 1.4430 1.100 -0.379369 0.638574 -1.557304 13 H 13 1.4430 1.100 -0.774053 1.964692 -0.472598 14 H 14 1.4430 1.100 0.998841 -2.510290 0.053009 15 H 15 1.4430 1.100 -3.284630 -0.757131 -0.514187 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8828 LenP2D= 20125. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.54D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "M3.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000323 -0.000070 -0.000064 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 5443227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1327. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 922 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1327. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1331 626. Error on total polarization charges = 0.00829 SCF Done: E(RB3LYP) = -532.456443305 A.U. after 15 cycles NFock= 15 Conv=0.18D-12 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8828 LenP2D= 20125. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002460 -0.000049034 -0.000001938 2 6 -0.000032858 -0.000073208 0.000005139 3 8 0.000031329 0.000051989 0.000002979 4 6 0.000009827 0.000027059 -0.000005586 5 6 -0.000012249 -0.000028980 -0.000001493 6 8 -0.000001586 0.000023164 0.000004646 7 8 0.000008241 0.000054510 -0.000007624 8 8 -0.000007005 0.000008912 0.000000068 9 8 -0.000003217 -0.000006562 -0.000012997 10 1 0.000008624 0.000012789 0.000009893 11 1 0.000004082 -0.000003610 0.000007015 12 1 0.000001848 -0.000010440 0.000003229 13 1 -0.000003048 -0.000006135 0.000000623 14 1 0.000002632 -0.000000918 -0.000000075 15 1 -0.000009079 0.000000464 -0.000003880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073208 RMS 0.000020615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050554 RMS 0.000010092 Search for a local minimum. Step number 16 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 DE= -8.21D-08 DEPred=-4.13D-08 R= 1.99D+00 Trust test= 1.99D+00 RLast= 5.48D-03 DXMaxT set to 8.98D-01 ITU= 0 0 0 0 0 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00051 0.00103 0.00525 0.00712 0.02221 Eigenvalues --- 0.02390 0.03832 0.04582 0.05280 0.05492 Eigenvalues --- 0.05654 0.06056 0.08092 0.09245 0.13716 Eigenvalues --- 0.15332 0.16059 0.16277 0.18749 0.20393 Eigenvalues --- 0.22451 0.23968 0.24796 0.25917 0.26652 Eigenvalues --- 0.29290 0.33095 0.33886 0.34112 0.34224 Eigenvalues --- 0.34927 0.40082 0.50988 0.51734 0.51859 Eigenvalues --- 0.52443 0.56401 0.91973 0.96923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.96249180D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.21338 -0.21338 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023797 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87200 -0.00001 -0.00001 -0.00002 -0.00003 2.87197 R2 2.28266 0.00002 0.00001 0.00002 0.00004 2.28269 R3 2.52028 -0.00004 -0.00002 -0.00008 -0.00010 2.52018 R4 2.66389 0.00005 0.00003 0.00014 0.00017 2.66406 R5 2.89916 -0.00001 -0.00001 -0.00003 -0.00004 2.89912 R6 2.06742 -0.00001 -0.00001 -0.00004 -0.00005 2.06737 R7 1.82890 -0.00000 0.00000 0.00000 0.00001 1.82890 R8 2.84895 0.00001 -0.00000 0.00004 0.00004 2.84899 R9 2.05504 -0.00000 0.00000 -0.00000 -0.00000 2.05504 R10 2.06298 -0.00000 0.00000 -0.00001 -0.00001 2.06297 R11 2.28146 -0.00001 -0.00000 -0.00001 -0.00001 2.28145 R12 2.53771 -0.00001 0.00001 -0.00001 -0.00001 2.53770 R13 1.83207 -0.00000 -0.00000 -0.00000 -0.00001 1.83206 R14 1.83225 -0.00001 -0.00000 -0.00001 -0.00001 1.83224 A1 2.14400 -0.00000 -0.00001 -0.00002 -0.00003 2.14397 A2 1.96897 -0.00000 0.00001 -0.00000 0.00001 1.96898 A3 2.17021 0.00001 0.00000 0.00002 0.00002 2.17023 A4 1.90834 0.00000 -0.00002 -0.00001 -0.00003 1.90831 A5 1.95246 0.00001 -0.00002 0.00002 0.00000 1.95247 A6 1.87190 0.00000 0.00004 0.00011 0.00015 1.87205 A7 1.91614 -0.00001 0.00002 -0.00003 -0.00001 1.91613 A8 1.92206 -0.00000 -0.00003 -0.00008 -0.00011 1.92195 A9 1.89244 -0.00000 0.00001 -0.00001 -0.00000 1.89243 A10 1.86780 -0.00001 -0.00004 -0.00007 -0.00011 1.86769 A11 1.97660 -0.00001 0.00000 -0.00005 -0.00005 1.97654 A12 1.94464 0.00001 0.00003 0.00003 0.00006 1.94470 A13 1.86359 -0.00000 0.00002 -0.00001 0.00002 1.86360 A14 1.93457 -0.00000 -0.00003 -0.00002 -0.00005 1.93452 A15 1.86091 0.00001 -0.00001 0.00003 0.00002 1.86093 A16 1.87737 -0.00000 -0.00002 0.00003 0.00001 1.87738 A17 2.17884 -0.00001 0.00001 -0.00003 -0.00002 2.17882 A18 1.95712 -0.00000 -0.00002 0.00001 -0.00000 1.95712 A19 2.14673 0.00001 0.00000 0.00002 0.00002 2.14675 A20 1.90704 0.00002 0.00001 0.00010 0.00011 1.90715 A21 1.88953 0.00000 -0.00001 0.00002 0.00001 1.88954 D1 0.03408 -0.00000 -0.00017 -0.00030 -0.00047 0.03361 D2 2.16047 -0.00000 -0.00016 -0.00034 -0.00050 2.15996 D3 -2.04977 -0.00000 -0.00014 -0.00027 -0.00041 -2.05017 D4 -3.10770 0.00000 -0.00012 -0.00022 -0.00034 -3.10804 D5 -0.98131 -0.00000 -0.00012 -0.00026 -0.00038 -0.98169 D6 1.09164 0.00000 -0.00009 -0.00019 -0.00028 1.09136 D7 3.13435 -0.00000 -0.00006 -0.00017 -0.00022 3.13412 D8 -0.00743 -0.00000 -0.00001 -0.00009 -0.00010 -0.00753 D9 -0.04382 0.00000 0.00032 0.00038 0.00070 -0.04312 D10 -2.19193 -0.00000 0.00034 0.00038 0.00072 -2.19121 D11 2.00878 0.00000 0.00034 0.00046 0.00080 2.00958 D12 1.36801 -0.00000 0.00012 -0.00021 -0.00009 1.36791 D13 -0.82709 0.00000 0.00012 -0.00015 -0.00003 -0.82712 D14 -2.87234 -0.00000 0.00012 -0.00020 -0.00008 -2.87242 D15 -2.79328 -0.00000 0.00010 -0.00023 -0.00013 -2.79341 D16 1.29481 0.00000 0.00011 -0.00018 -0.00007 1.29474 D17 -0.75044 0.00000 0.00010 -0.00023 -0.00012 -0.75056 D18 -0.69274 -0.00001 0.00007 -0.00035 -0.00028 -0.69302 D19 -2.88783 -0.00000 0.00008 -0.00030 -0.00022 -2.88805 D20 1.35010 -0.00001 0.00008 -0.00034 -0.00027 1.34983 D21 0.70216 -0.00000 -0.00036 0.00020 -0.00015 0.70201 D22 -2.47254 -0.00000 -0.00038 0.00021 -0.00017 -2.47271 D23 2.90263 -0.00000 -0.00033 0.00018 -0.00016 2.90247 D24 -0.27207 -0.00000 -0.00035 0.00018 -0.00017 -0.27225 D25 -1.34225 0.00000 -0.00038 0.00022 -0.00016 -1.34241 D26 1.76624 0.00000 -0.00040 0.00022 -0.00018 1.76606 D27 -3.09356 0.00000 0.00005 -0.00001 0.00004 -3.09352 D28 0.01563 -0.00000 0.00003 -0.00000 0.00002 0.01565 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000905 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-1.481249D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5198 -DE/DX = 0.0 ! ! R2 R(1,6) 1.2079 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3337 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4097 -DE/DX = 0.0001 ! ! R5 R(2,4) 1.5342 -DE/DX = 0.0 ! ! R6 R(2,10) 1.094 -DE/DX = 0.0 ! ! R7 R(3,11) 0.9678 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5076 -DE/DX = 0.0 ! ! R9 R(4,12) 1.0875 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0917 -DE/DX = 0.0 ! ! R11 R(5,8) 1.2073 -DE/DX = 0.0 ! ! R12 R(5,9) 1.3429 -DE/DX = 0.0 ! ! R13 R(7,14) 0.9695 -DE/DX = 0.0 ! ! R14 R(9,15) 0.9696 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.8422 -DE/DX = 0.0 ! ! A2 A(2,1,7) 112.8138 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.344 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.3399 -DE/DX = 0.0 ! ! A5 A(1,2,4) 111.8679 -DE/DX = 0.0 ! ! A6 A(1,2,10) 107.2522 -DE/DX = 0.0 ! ! A7 A(3,2,4) 109.7868 -DE/DX = 0.0 ! ! A8 A(3,2,10) 110.1258 -DE/DX = 0.0 ! ! A9 A(4,2,10) 108.4285 -DE/DX = 0.0 ! ! A10 A(2,3,11) 107.0171 -DE/DX = 0.0 ! ! A11 A(2,4,5) 113.2507 -DE/DX = 0.0 ! ! A12 A(2,4,12) 111.4196 -DE/DX = 0.0 ! ! A13 A(2,4,13) 106.7757 -DE/DX = 0.0 ! ! A14 A(5,4,12) 110.8425 -DE/DX = 0.0 ! ! A15 A(5,4,13) 106.6223 -DE/DX = 0.0 ! ! A16 A(12,4,13) 107.5654 -DE/DX = 0.0 ! ! A17 A(4,5,8) 124.8385 -DE/DX = 0.0 ! ! A18 A(4,5,9) 112.1346 -DE/DX = 0.0 ! ! A19 A(8,5,9) 122.9985 -DE/DX = 0.0 ! ! A20 A(1,7,14) 109.2655 -DE/DX = 0.0 ! ! A21 A(5,9,15) 108.2621 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.9525 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 123.7855 -DE/DX = 0.0 ! ! D3 D(6,1,2,10) -117.443 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -178.058 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) -56.225 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) 62.5465 -DE/DX = 0.0 ! ! D7 D(2,1,7,14) 179.5847 -DE/DX = 0.0 ! ! D8 D(6,1,7,14) -0.426 -DE/DX = 0.0 ! ! D9 D(1,2,3,11) -2.5105 -DE/DX = 0.0 ! ! D10 D(4,2,3,11) -125.5885 -DE/DX = 0.0 ! ! D11 D(10,2,3,11) 115.0944 -DE/DX = 0.0 ! ! D12 D(1,2,4,5) 78.3809 -DE/DX = 0.0 ! ! D13 D(1,2,4,12) -47.3888 -DE/DX = 0.0 ! ! D14 D(1,2,4,13) -164.573 -DE/DX = 0.0 ! ! D15 D(3,2,4,5) -160.0431 -DE/DX = 0.0 ! ! D16 D(3,2,4,12) 74.1872 -DE/DX = 0.0 ! ! D17 D(3,2,4,13) -42.9971 -DE/DX = 0.0 ! ! D18 D(10,2,4,5) -39.691 -DE/DX = 0.0 ! ! D19 D(10,2,4,12) -165.4607 -DE/DX = 0.0 ! ! D20 D(10,2,4,13) 77.3551 -DE/DX = 0.0 ! ! D21 D(2,4,5,8) 40.231 -DE/DX = 0.0 ! ! D22 D(2,4,5,9) -141.6661 -DE/DX = 0.0 ! ! D23 D(12,4,5,8) 166.3085 -DE/DX = 0.0 ! ! D24 D(12,4,5,9) -15.5886 -DE/DX = 0.0 ! ! D25 D(13,4,5,8) -76.905 -DE/DX = 0.0 ! ! D26 D(13,4,5,9) 101.1979 -DE/DX = 0.0 ! ! D27 D(4,5,9,15) -177.248 -DE/DX = 0.0 ! ! D28 D(8,5,9,15) 0.8954 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029394 -0.032589 0.007407 2 6 0 1.545744 0.033481 -0.070750 3 8 0 1.952035 1.382203 -0.125979 4 6 0 2.210356 -0.660575 1.125181 5 6 0 2.232282 -2.163169 1.004419 6 8 0 -0.671318 0.951022 -0.017233 7 8 0 -0.429498 -1.281064 0.104431 8 8 0 2.456785 -2.769956 -0.014880 9 8 0 2.010751 -2.768740 2.182379 10 1 0 1.846585 -0.488000 -0.984237 11 1 0 1.147537 1.920019 -0.139871 12 1 0 1.756179 -0.354494 2.064677 13 1 0 3.251708 -0.333291 1.140612 14 1 0 -1.397371 -1.262905 0.157367 15 1 0 2.080230 -3.726642 2.049378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519799 0.000000 3 O 2.390811 1.409671 0.000000 4 C 2.529897 1.534169 2.409372 0.000000 5 C 3.222750 2.540196 3.731756 1.507598 0.000000 6 O 1.207931 2.400022 2.660774 3.493766 4.378682 7 O 1.333674 2.379138 3.580193 2.897545 2.945023 8 O 3.658674 2.948284 4.184201 2.410385 1.207296 9 O 4.017810 3.625640 4.749978 2.366826 1.342900 10 H 2.119655 1.094032 2.060433 2.147500 2.628633 11 H 2.254909 1.929345 0.967810 3.064214 4.377042 12 H 2.705137 2.180564 2.802400 1.087481 2.149913 13 H 3.428976 2.124202 2.497263 1.091681 2.099102 14 H 1.889927 3.224062 4.277312 3.783537 3.834364 15 H 4.692717 4.349614 5.554179 3.204971 1.886665 6 7 8 9 10 6 O 0.000000 7 O 2.248442 0.000000 8 O 4.861143 3.249871 0.000000 9 O 5.086100 3.533534 2.242073 0.000000 10 H 3.057076 2.644750 2.553296 3.905916 0.000000 11 H 2.064516 3.576822 4.870895 5.303060 2.645785 12 H 3.454195 3.078682 3.263413 2.430482 3.053175 13 H 4.287213 3.939952 2.811477 2.925177 2.552115 14 H 2.336474 0.969489 4.141906 4.240696 3.525193 15 H 5.807102 4.007792 2.306123 0.969584 4.443671 11 12 13 14 15 11 H 0.000000 12 H 3.225506 0.000000 13 H 3.338350 1.758110 0.000000 14 H 4.086063 3.795776 4.841991 0.000000 15 H 6.127602 3.387717 3.703113 4.662983 0.000000 Stoichiometry C4H6O5 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.373744 -0.657945 0.043759 2 6 0 0.731185 0.691653 0.318519 3 8 0 1.657948 1.715905 0.037107 4 6 0 -0.540736 0.899034 -0.513879 5 6 0 -1.739990 0.173179 0.040896 6 8 0 2.519226 -0.776023 -0.320969 7 8 0 0.540384 -1.678798 0.248832 8 8 0 -2.011858 0.086479 1.213984 9 8 0 -2.511869 -0.343655 -0.928880 10 1 0 0.458338 0.711476 1.377796 11 1 0 2.485018 1.285887 -0.223078 12 1 0 -0.379369 0.638574 -1.557304 13 1 0 -0.774053 1.964692 -0.472598 14 1 0 0.998841 -2.510290 0.053009 15 1 0 -3.284630 -0.757131 -0.514187 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6950470 1.1153210 0.9324232 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19842 -19.18725 -19.14602 -19.14193 -19.13079 Alpha occ. eigenvalues -- -10.32956 -10.32280 -10.25745 -10.20238 -1.13930 Alpha occ. eigenvalues -- -1.12512 -1.06001 -1.03730 -1.03475 -0.81143 Alpha occ. eigenvalues -- -0.72212 -0.64987 -0.60682 -0.56035 -0.53677 Alpha occ. eigenvalues -- -0.51801 -0.50620 -0.48994 -0.47227 -0.46312 Alpha occ. eigenvalues -- -0.43921 -0.42333 -0.40748 -0.40712 -0.37085 Alpha occ. eigenvalues -- -0.35509 -0.34173 -0.31595 -0.30871 -0.29336 Alpha virt. eigenvalues -- -0.02731 -0.00681 0.02820 0.04470 0.05380 Alpha virt. eigenvalues -- 0.07755 0.08081 0.10256 0.14678 0.15747 Alpha virt. eigenvalues -- 0.16471 0.17217 0.18146 0.19104 0.21810 Alpha virt. eigenvalues -- 0.22445 0.24530 0.26337 0.27283 0.28961 Alpha virt. eigenvalues -- 0.30276 0.30890 0.31652 0.33224 0.34558 Alpha virt. eigenvalues -- 0.35826 0.36486 0.37663 0.38182 0.39466 Alpha virt. eigenvalues -- 0.39895 0.41190 0.42212 0.43053 0.43251 Alpha virt. eigenvalues -- 0.45033 0.46465 0.47593 0.48092 0.50465 Alpha virt. eigenvalues -- 0.50943 0.52073 0.52554 0.53639 0.55112 Alpha virt. eigenvalues -- 0.56175 0.59122 0.60903 0.61822 0.63647 Alpha virt. eigenvalues -- 0.64986 0.67183 0.70312 0.72245 0.74893 Alpha virt. eigenvalues -- 0.75224 0.77039 0.78657 0.80670 0.82117 Alpha virt. eigenvalues -- 0.83687 0.85260 0.86465 0.88283 0.88435 Alpha virt. eigenvalues -- 0.89878 0.93908 0.94736 0.96402 0.98233 Alpha virt. eigenvalues -- 0.98888 1.01031 1.03475 1.05026 1.06509 Alpha virt. eigenvalues -- 1.11057 1.12761 1.13442 1.15157 1.17352 Alpha virt. eigenvalues -- 1.18887 1.20762 1.21709 1.24690 1.27314 Alpha virt. eigenvalues -- 1.28349 1.29966 1.32658 1.34395 1.38232 Alpha virt. eigenvalues -- 1.39605 1.40783 1.42089 1.44690 1.46392 Alpha virt. eigenvalues -- 1.48019 1.50630 1.51104 1.54405 1.57221 Alpha virt. eigenvalues -- 1.58753 1.58905 1.64041 1.65272 1.69172 Alpha virt. eigenvalues -- 1.71382 1.74227 1.76365 1.80482 1.84233 Alpha virt. eigenvalues -- 1.85531 1.86522 1.87438 1.88864 1.93664 Alpha virt. eigenvalues -- 1.94479 1.97291 1.98019 1.99081 2.02205 Alpha virt. eigenvalues -- 2.02766 2.04649 2.06352 2.07396 2.09993 Alpha virt. eigenvalues -- 2.11896 2.16249 2.20039 2.22059 2.23501 Alpha virt. eigenvalues -- 2.26651 2.29750 2.30665 2.37360 2.40231 Alpha virt. eigenvalues -- 2.42536 2.46287 2.47572 2.52871 2.56027 Alpha virt. eigenvalues -- 2.59072 2.61208 2.64314 2.65644 2.66214 Alpha virt. eigenvalues -- 2.69015 2.71524 2.74892 2.76133 2.77196 Alpha virt. eigenvalues -- 2.78550 2.81998 2.82466 2.86043 2.88587 Alpha virt. eigenvalues -- 2.89660 2.91900 2.93461 2.94276 2.98799 Alpha virt. eigenvalues -- 2.99628 3.01228 3.04159 3.05268 3.06393 Alpha virt. eigenvalues -- 3.08477 3.11031 3.11303 3.13806 3.14818 Alpha virt. eigenvalues -- 3.15253 3.17550 3.20169 3.21162 3.21607 Alpha virt. eigenvalues -- 3.24274 3.25484 3.26928 3.27890 3.30534 Alpha virt. eigenvalues -- 3.31123 3.33450 3.35273 3.39762 3.40043 Alpha virt. eigenvalues -- 3.42046 3.44148 3.44636 3.46028 3.49024 Alpha virt. eigenvalues -- 3.49912 3.51375 3.52949 3.53659 3.57913 Alpha virt. eigenvalues -- 3.59503 3.59969 3.62340 3.65376 3.67869 Alpha virt. eigenvalues -- 3.69551 3.71531 3.73293 3.75032 3.76323 Alpha virt. eigenvalues -- 3.79640 3.81695 3.83503 3.85151 3.87930 Alpha virt. eigenvalues -- 3.91527 3.92841 3.95590 3.99606 4.00970 Alpha virt. eigenvalues -- 4.02053 4.03611 4.05621 4.06247 4.08252 Alpha virt. eigenvalues -- 4.11245 4.16534 4.17726 4.19712 4.20822 Alpha virt. eigenvalues -- 4.21770 4.26733 4.28363 4.33959 4.34602 Alpha virt. eigenvalues -- 4.35187 4.40645 4.43030 4.48287 4.52569 Alpha virt. eigenvalues -- 4.53973 4.57238 4.60279 4.62316 4.66576 Alpha virt. eigenvalues -- 4.70062 4.73554 4.76483 4.79582 4.85170 Alpha virt. eigenvalues -- 4.86908 4.91052 4.91551 4.92903 4.97473 Alpha virt. eigenvalues -- 5.01566 5.02683 5.12158 5.13628 5.14631 Alpha virt. eigenvalues -- 5.17866 5.24609 5.28094 5.33451 5.37096 Alpha virt. eigenvalues -- 5.38541 5.40990 5.47989 5.48111 5.49616 Alpha virt. eigenvalues -- 5.51343 5.54737 5.57380 5.59115 5.61984 Alpha virt. eigenvalues -- 5.64655 5.66608 5.71454 5.87501 5.94956 Alpha virt. eigenvalues -- 5.96994 5.97956 6.01380 6.09826 6.12896 Alpha virt. eigenvalues -- 6.15419 6.30915 6.31406 6.32401 6.34021 Alpha virt. eigenvalues -- 6.41717 6.43151 6.44037 6.46187 6.48691 Alpha virt. eigenvalues -- 6.50297 6.51176 6.55553 6.57219 6.64353 Alpha virt. eigenvalues -- 6.64970 6.66149 6.69608 6.70831 6.71138 Alpha virt. eigenvalues -- 6.77609 6.82380 6.83613 6.84210 6.84731 Alpha virt. eigenvalues -- 6.90832 6.94960 6.95824 7.07402 7.08321 Alpha virt. eigenvalues -- 7.09220 7.24890 7.27682 7.33843 7.39074 Alpha virt. eigenvalues -- 7.43394 7.47133 7.49305 7.51041 22.98785 Alpha virt. eigenvalues -- 23.21873 23.32560 23.36238 43.77997 43.86053 Alpha virt. eigenvalues -- 43.88625 43.99421 44.18393 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.458572 0.330775 -0.050419 -0.041252 0.008766 0.644112 2 C 0.330775 4.880442 0.363172 0.144655 0.025646 -0.094471 3 O -0.050419 0.363172 7.850843 -0.091788 0.012343 -0.015690 4 C -0.041252 0.144655 -0.091788 5.509269 0.099820 -0.000561 5 C 0.008766 0.025646 0.012343 0.099820 4.506183 0.000563 6 O 0.644112 -0.094471 -0.015690 -0.000561 0.000563 7.867034 7 O 0.396234 -0.120515 0.003173 0.006148 0.012887 -0.087948 8 O 0.002627 -0.014241 -0.000089 -0.094034 0.672526 -0.000028 9 O 0.003336 -0.002932 -0.000064 -0.100415 0.394686 -0.000003 10 H -0.014243 0.424822 -0.034797 -0.097907 0.015051 0.001258 11 H -0.019565 -0.056764 0.343498 0.010214 -0.000834 0.035498 12 H 0.002442 -0.027453 0.009157 0.351158 0.001852 0.001574 13 H 0.005440 -0.023713 0.001792 0.389668 -0.013743 -0.000439 14 H -0.014466 0.015508 -0.000447 0.000445 -0.001575 0.004774 15 H -0.000147 0.000171 0.000020 0.013117 -0.023932 0.000001 7 8 9 10 11 12 1 C 0.396234 0.002627 0.003336 -0.014243 -0.019565 0.002442 2 C -0.120515 -0.014241 -0.002932 0.424822 -0.056764 -0.027453 3 O 0.003173 -0.000089 -0.000064 -0.034797 0.343498 0.009157 4 C 0.006148 -0.094034 -0.100415 -0.097907 0.010214 0.351158 5 C 0.012887 0.672526 0.394686 0.015051 -0.000834 0.001852 6 O -0.087948 -0.000028 -0.000003 0.001258 0.035498 0.001574 7 O 7.741476 -0.002131 -0.001148 0.003089 0.002027 0.001262 8 O -0.002131 7.870633 -0.102168 0.017255 0.000009 0.004510 9 O -0.001148 -0.102168 7.766410 0.001289 0.000012 0.006973 10 H 0.003089 0.017255 0.001289 0.575606 0.005675 0.008368 11 H 0.002027 0.000009 0.000012 0.005675 0.464352 0.000951 12 H 0.001262 0.004510 0.006973 0.008368 0.000951 0.551821 13 H -0.000335 0.001596 0.001855 -0.003207 -0.000991 -0.011685 14 H 0.299185 0.000206 0.000049 -0.000845 -0.000348 -0.000346 15 H -0.000087 0.006137 0.304914 -0.000022 -0.000002 -0.000502 13 14 15 1 C 0.005440 -0.014466 -0.000147 2 C -0.023713 0.015508 0.000171 3 O 0.001792 -0.000447 0.000020 4 C 0.389668 0.000445 0.013117 5 C -0.013743 -0.001575 -0.023932 6 O -0.000439 0.004774 0.000001 7 O -0.000335 0.299185 -0.000087 8 O 0.001596 0.000206 0.006137 9 O 0.001855 0.000049 0.304914 10 H -0.003207 -0.000845 -0.000022 11 H -0.000991 -0.000348 -0.000002 12 H -0.011685 -0.000346 -0.000502 13 H 0.536952 0.000080 -0.000560 14 H 0.000080 0.464319 -0.000007 15 H -0.000560 -0.000007 0.465056 Mulliken charges: 1 1 C 0.287788 2 C 0.154898 3 O -0.390704 4 C -0.098537 5 C 0.289760 6 O -0.355674 7 O -0.253318 8 O -0.362807 9 O -0.272796 10 H 0.098607 11 H 0.216266 12 H 0.099917 13 H 0.117289 14 H 0.233469 15 H 0.235843 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.287788 2 C 0.253505 3 O -0.174438 4 C 0.118669 5 C 0.289760 6 O -0.355674 7 O -0.019849 8 O -0.362807 9 O -0.036954 Electronic spatial extent (au): = 1237.6195 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4499 Y= -2.3704 Z= -1.6792 Tot= 3.2466 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.6713 YY= -47.3504 ZZ= -55.7144 XY= -0.6879 XZ= 5.1347 YZ= -0.8110 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7592 YY= 4.5616 ZZ= -3.8024 XY= -0.6879 XZ= 5.1347 YZ= -0.8110 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.2008 YYY= -37.1686 ZZZ= -3.3493 XYY= -4.7444 XXY= -6.4273 XXZ= -6.8505 XZZ= 11.8264 YZZ= -0.9078 YYZ= -1.9634 XYZ= -3.0457 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6225 YYYY= -307.9785 ZZZZ= -168.3647 XXXY= 82.7790 XXXZ= 34.4149 YYYX= -40.8917 YYYZ= -0.7701 ZZZX= 6.9353 ZZZY= 0.3319 XXYY= -205.6678 XXZZ= -210.6557 YYZZ= -89.5657 XXYZ= -5.3367 YYXZ= 1.2569 ZZXY= 0.8863 N-N= 4.730050061125D+02 E-N=-2.197423495390D+03 KE= 5.301151312959D+02 1\1\GINC-CH-RZEPA-IMAC1\FOpt\RB3LYP\def2TZVPP\C4H6O5\HRZEPA\15-Dec-201 9\0\\# opt freq=vcd b3lyp scrf=(cpcm,solvent=ethanol) def2tzvpp empiri caldispersion=gd3bj integral=(acc2e=14,grid=superfinegrid,noxctest) sc f=conver=12\\Title Card Required\\0,1\C,0.0293943994,-0.0325892464,0.0 074069747\C,1.5457436125,0.033480897,-0.0707503927\O,1.9520349371,1.38 22028485,-0.1259789455\C,2.2103559455,-0.6605749959,1.1251808771\C,2.2 322821654,-2.1631689848,1.0044194271\O,-0.6713176058,0.9510223369,-0.0 172327863\O,-0.4294977767,-1.2810644532,0.1044308506\O,2.4567848124,-2 .7699562264,-0.0148801164\O,2.0107513866,-2.7687397644,2.1823785884\H, 1.8465848957,-0.4879996654,-0.9842372749\H,1.1475368723,1.9200190831,- 0.1398712989\H,1.7561791769,-0.3544937888,2.0646769462\H,3.251707686,- 0.3332910791,1.1406120909\H,-1.3973705045,-1.2629051338,0.1573673772\H ,2.0802299973,-3.7266418273,2.0493776824\\Version=EM64M-G16RevB.01\Sta te=1-A\HF=-532.4564433\RMSD=1.843e-13\RMSF=2.062e-05\Dipole=-0.6331497 ,-0.7377014,0.8285469\Quadrupole=2.1067763,-1.8353385,-0.2714378,2.651 1519,2.4162199,-2.8805984\PG=C01 [X(C4H6O5)]\\@ ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 19 hours 7 minutes 18.6 seconds. Elapsed time: 0 days 1 hours 17 minutes 27.7 seconds. File lengths (MBytes): RWF= 99 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Sun Dec 15 14:05:32 2019. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2TZVPP Freq --------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=44,7=202,11=2,14=-4,25=1,27=14,30=1,36=2,47=8,70=2,71=2,74=-5,75=-7,116=1,124=41,140=1/1,2,3; 4/5=101/1; 5/5=2,6=12,38=6,87=14,98=1/2; 8/6=4,10=90,11=11,87=14/1; 10/15=4,46=1,87=14/2; 11/6=1,8=1,9=11,15=111,16=1,87=14/1,2,10; 10/6=1,46=1,87=14/2; 6/7=2,8=2,9=2,10=2,28=1,87=14/1; 7/8=1,10=1,25=1,87=14/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "M3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0293943994,-0.0325892464,0.0074069747 C,0,1.5457436125,0.033480897,-0.0707503927 O,0,1.9520349371,1.3822028485,-0.1259789455 C,0,2.2103559455,-0.6605749959,1.1251808771 C,0,2.2322821654,-2.1631689848,1.0044194271 O,0,-0.6713176058,0.9510223369,-0.0172327863 O,0,-0.4294977767,-1.2810644532,0.1044308506 O,0,2.4567848124,-2.7699562264,-0.0148801164 O,0,2.0107513866,-2.7687397644,2.1823785884 H,0,1.8465848957,-0.4879996654,-0.9842372749 H,0,1.1475368723,1.9200190831,-0.1398712989 H,0,1.7561791769,-0.3544937888,2.0646769462 H,0,3.251707686,-0.3332910791,1.1406120909 H,0,-1.3973705045,-1.2629051338,0.1573673772 H,0,2.0802299973,-3.7266418273,2.0493776824 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5198 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.2079 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3337 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4097 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.5342 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.094 calculate D2E/DX2 analytically ! ! R7 R(3,11) 0.9678 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5076 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.0875 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0917 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.2073 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.3429 calculate D2E/DX2 analytically ! ! R13 R(7,14) 0.9695 calculate D2E/DX2 analytically ! ! R14 R(9,15) 0.9696 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.8422 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 112.8138 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.344 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 109.3399 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 111.8679 calculate D2E/DX2 analytically ! ! A6 A(1,2,10) 107.2522 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 109.7868 calculate D2E/DX2 analytically ! ! A8 A(3,2,10) 110.1258 calculate D2E/DX2 analytically ! ! A9 A(4,2,10) 108.4285 calculate D2E/DX2 analytically ! ! A10 A(2,3,11) 107.0171 calculate D2E/DX2 analytically ! ! A11 A(2,4,5) 113.2507 calculate D2E/DX2 analytically ! ! A12 A(2,4,12) 111.4196 calculate D2E/DX2 analytically ! ! A13 A(2,4,13) 106.7757 calculate D2E/DX2 analytically ! ! A14 A(5,4,12) 110.8425 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 106.6223 calculate D2E/DX2 analytically ! ! A16 A(12,4,13) 107.5654 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 124.8385 calculate D2E/DX2 analytically ! ! A18 A(4,5,9) 112.1346 calculate D2E/DX2 analytically ! ! A19 A(8,5,9) 122.9985 calculate D2E/DX2 analytically ! ! A20 A(1,7,14) 109.2655 calculate D2E/DX2 analytically ! ! A21 A(5,9,15) 108.2621 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.9525 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) 123.7855 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,10) -117.443 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -178.058 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,4) -56.225 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,10) 62.5465 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,14) 179.5847 calculate D2E/DX2 analytically ! ! D8 D(6,1,7,14) -0.426 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,11) -2.5105 calculate D2E/DX2 analytically ! ! D10 D(4,2,3,11) -125.5885 calculate D2E/DX2 analytically ! ! D11 D(10,2,3,11) 115.0944 calculate D2E/DX2 analytically ! ! D12 D(1,2,4,5) 78.3809 calculate D2E/DX2 analytically ! ! D13 D(1,2,4,12) -47.3888 calculate D2E/DX2 analytically ! ! D14 D(1,2,4,13) -164.573 calculate D2E/DX2 analytically ! ! D15 D(3,2,4,5) -160.0431 calculate D2E/DX2 analytically ! ! D16 D(3,2,4,12) 74.1872 calculate D2E/DX2 analytically ! ! D17 D(3,2,4,13) -42.9971 calculate D2E/DX2 analytically ! ! D18 D(10,2,4,5) -39.691 calculate D2E/DX2 analytically ! ! D19 D(10,2,4,12) -165.4607 calculate D2E/DX2 analytically ! ! D20 D(10,2,4,13) 77.3551 calculate D2E/DX2 analytically ! ! D21 D(2,4,5,8) 40.231 calculate D2E/DX2 analytically ! ! D22 D(2,4,5,9) -141.6661 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,8) 166.3085 calculate D2E/DX2 analytically ! ! D24 D(12,4,5,9) -15.5886 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,8) -76.905 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,9) 101.1979 calculate D2E/DX2 analytically ! ! D27 D(4,5,9,15) -177.248 calculate D2E/DX2 analytically ! ! D28 D(8,5,9,15) 0.8954 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029394 -0.032589 0.007407 2 6 0 1.545744 0.033481 -0.070750 3 8 0 1.952035 1.382203 -0.125979 4 6 0 2.210356 -0.660575 1.125181 5 6 0 2.232282 -2.163169 1.004419 6 8 0 -0.671318 0.951022 -0.017233 7 8 0 -0.429498 -1.281064 0.104431 8 8 0 2.456785 -2.769956 -0.014880 9 8 0 2.010751 -2.768740 2.182379 10 1 0 1.846585 -0.488000 -0.984237 11 1 0 1.147537 1.920019 -0.139871 12 1 0 1.756179 -0.354494 2.064677 13 1 0 3.251708 -0.333291 1.140612 14 1 0 -1.397371 -1.262905 0.157367 15 1 0 2.080230 -3.726642 2.049378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519799 0.000000 3 O 2.390811 1.409671 0.000000 4 C 2.529897 1.534169 2.409372 0.000000 5 C 3.222750 2.540196 3.731756 1.507598 0.000000 6 O 1.207931 2.400022 2.660774 3.493766 4.378682 7 O 1.333674 2.379138 3.580193 2.897545 2.945023 8 O 3.658674 2.948284 4.184201 2.410385 1.207296 9 O 4.017810 3.625640 4.749978 2.366826 1.342900 10 H 2.119655 1.094032 2.060433 2.147500 2.628633 11 H 2.254909 1.929345 0.967810 3.064214 4.377042 12 H 2.705137 2.180564 2.802400 1.087481 2.149913 13 H 3.428976 2.124202 2.497263 1.091681 2.099102 14 H 1.889927 3.224062 4.277312 3.783537 3.834364 15 H 4.692717 4.349614 5.554179 3.204971 1.886665 6 7 8 9 10 6 O 0.000000 7 O 2.248442 0.000000 8 O 4.861143 3.249871 0.000000 9 O 5.086100 3.533534 2.242073 0.000000 10 H 3.057076 2.644750 2.553296 3.905916 0.000000 11 H 2.064516 3.576822 4.870895 5.303060 2.645785 12 H 3.454195 3.078682 3.263413 2.430482 3.053175 13 H 4.287213 3.939952 2.811477 2.925177 2.552115 14 H 2.336474 0.969489 4.141906 4.240696 3.525193 15 H 5.807102 4.007792 2.306123 0.969584 4.443671 11 12 13 14 15 11 H 0.000000 12 H 3.225506 0.000000 13 H 3.338350 1.758110 0.000000 14 H 4.086063 3.795776 4.841991 0.000000 15 H 6.127602 3.387717 3.703113 4.662983 0.000000 Stoichiometry C4H6O5 Framework group C1[X(C4H6O5)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.373744 -0.657945 0.043759 2 6 0 0.731185 0.691653 0.318519 3 8 0 1.657948 1.715905 0.037107 4 6 0 -0.540736 0.899034 -0.513879 5 6 0 -1.739990 0.173179 0.040896 6 8 0 2.519226 -0.776023 -0.320969 7 8 0 0.540384 -1.678798 0.248832 8 8 0 -2.011858 0.086479 1.213984 9 8 0 -2.511869 -0.343655 -0.928880 10 1 0 0.458338 0.711476 1.377796 11 1 0 2.485018 1.285887 -0.223078 12 1 0 -0.379369 0.638574 -1.557304 13 1 0 -0.774053 1.964692 -0.472598 14 1 0 0.998841 -2.510290 0.053009 15 1 0 -3.284630 -0.757131 -0.514187 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6950470 1.1153210 0.9324232 Standard basis: def2TZVPP (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 363 symmetry adapted basis functions of A symmetry. 363 basis functions, 561 primitive gaussians, 414 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 473.0266240716 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 473.0050061125 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= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.373744 -0.657945 0.043759 2 C 2 1.9255 1.100 0.731185 0.691653 0.318519 3 O 3 1.7500 1.100 1.657948 1.715905 0.037107 4 C 4 1.9255 1.100 -0.540736 0.899034 -0.513879 5 C 5 1.9255 1.100 -1.739990 0.173179 0.040896 6 O 6 1.7500 1.100 2.519226 -0.776023 -0.320969 7 O 7 1.7500 1.100 0.540384 -1.678798 0.248832 8 O 8 1.7500 1.100 -2.011858 0.086479 1.213984 9 O 9 1.7500 1.100 -2.511869 -0.343655 -0.928880 10 H 10 1.4430 1.100 0.458338 0.711476 1.377796 11 H 11 1.4430 1.100 2.485018 1.285887 -0.223078 12 H 12 1.4430 1.100 -0.379369 0.638574 -1.557304 13 H 13 1.4430 1.100 -0.774053 1.964692 -0.472598 14 H 14 1.4430 1.100 0.998841 -2.510290 0.053009 15 H 15 1.4430 1.100 -3.284630 -0.757131 -0.514187 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8828 LenP2D= 20125. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 363 RedAO= T EigKep= 1.54D-04 NBF= 363 NBsUse= 363 1.00D-06 EigRej= -1.00D+00 NBFU= 363 Initial guess from the checkpoint file: "M3.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-12 within 128 cycles. Requested convergence on MAX density matrix=1.00D-10. Requested convergence on energy=1.00D-10. No special actions if energy rises. Inv3: Mode=1 IEnd= 5443227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1327. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1321 334. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1327. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1331 626. Error on total polarization charges = 0.00829 SCF Done: E(RB3LYP) = -532.456443305 A.U. after 1 cycles NFock= 1 Conv=0.36D-12 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 363 NBasis= 363 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 363 NOA= 35 NOB= 35 NVA= 328 NVB= 328 **** Warning!!: The largest alpha MO coefficient is 0.15155337D+02 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 9181 LenP2D= 26322. LDataN: DoStor=T MaxTD1= 7 Len= 274 FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.83D-13 3.33D-08 XBig12= 6.63D+00 7.96D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.83D-13 3.33D-08 XBig12= 2.62D-02 6.93D-02. 3 vectors produced by pass 2 Test12= 3.83D-13 3.33D-08 XBig12= 1.71D-04 3.61D-03. 3 vectors produced by pass 3 Test12= 3.83D-13 3.33D-08 XBig12= 5.94D-07 2.47D-04. 3 vectors produced by pass 4 Test12= 3.83D-13 3.33D-08 XBig12= 1.46D-09 9.76D-06. 3 vectors produced by pass 5 Test12= 3.83D-13 3.33D-08 XBig12= 3.65D-12 4.45D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = -0.9351 Anisotropy = 106.4646 XX= 21.9492 YX= -42.8550 ZX= 13.9017 XY= -22.9898 YY= -89.6620 ZY= -1.6206 XZ= 16.0173 YZ= 5.8647 ZZ= 64.9074 Eigenvalues: -98.8704 26.0237 70.0413 2 C Isotropic = 110.5274 Anisotropy = 49.8189 XX= 107.3351 YX= 25.5366 ZX= 3.1746 XY= 27.7878 YY= 122.3081 ZY= -12.3779 XZ= 4.6181 YZ= -11.0879 ZZ= 101.9390 Eigenvalues: 81.7649 106.0773 143.7400 3 O Isotropic = 292.0748 Anisotropy = 73.4841 XX= 330.6639 YX= -23.5279 ZX= -11.6436 XY= -14.2799 YY= 304.5661 ZY= 2.5106 XZ= -6.5787 YZ= -7.5722 ZZ= 240.9944 Eigenvalues: 239.7595 295.4007 341.0641 4 C Isotropic = 141.7714 Anisotropy = 41.1888 XX= 163.4452 YX= 15.4617 ZX= 2.8617 XY= 13.3085 YY= 133.4025 ZY= -13.7482 XZ= 5.3940 YZ= -9.7980 ZZ= 128.4665 Eigenvalues: 115.5728 140.5108 169.2306 5 C Isotropic = 3.8282 Anisotropy = 105.5939 XX= -36.6958 YX= -68.3302 ZX= -24.1514 XY= -68.6367 YY= 31.8071 ZY= -17.0970 XZ= -45.7784 YZ= -31.0957 ZZ= 16.3732 Eigenvalues: -95.1481 32.4085 74.2241 6 O Isotropic = -56.3484 Anisotropy = 540.1007 XX= -212.5259 YX= -56.6232 ZX= 157.7790 XY= -62.0122 YY= -210.3862 ZY= -9.9482 XZ= 159.2080 YZ= -2.8167 ZZ= 253.8669 Eigenvalues: -296.5449 -176.2190 303.7187 7 O Isotropic = 133.3022 Anisotropy = 161.7320 XX= 71.5487 YX= 172.5282 ZX= 42.6065 XY= 59.0006 YY= 160.7912 ZY= -21.0302 XZ= 34.4401 YZ= -49.9454 ZZ= 167.5667 Eigenvalues: -22.0843 180.8674 241.1235 8 O Isotropic = -69.2897 Anisotropy = 528.5022 XX= -81.1996 YX= -217.1566 ZX= -50.2906 XY= -223.5240 YY= 149.5989 ZY= -20.3962 XZ= -16.4179 YZ= -38.6529 ZZ= -276.2685 Eigenvalues: -299.0885 -191.8257 283.0451 9 O Isotropic = 111.5169 Anisotropy = 197.6029 XX= 127.8884 YX= -0.2755 ZX= 72.6349 XY= -3.7438 YY= 138.6989 ZY= 43.5933 XZ= 173.7300 YZ= 95.9534 ZZ= 67.9633 Eigenvalues: -46.4515 137.7500 243.2522 10 H Isotropic = 26.7992 Anisotropy = 5.4607 XX= 26.5805 YX= 2.8066 ZX= -0.7592 XY= 2.7954 YY= 24.8066 ZY= -1.7195 XZ= -2.2214 YZ= 0.3767 ZZ= 29.0105 Eigenvalues: 22.7358 27.2221 30.4397 11 H Isotropic = 28.5891 Anisotropy = 18.8960 XX= 37.6326 YX= -6.0569 ZX= -5.1321 XY= -4.1860 YY= 28.3494 ZY= 1.5684 XZ= -4.5911 YZ= 2.3622 ZZ= 19.7853 Eigenvalues: 18.4981 26.0827 41.1864 12 H Isotropic = 28.9316 Anisotropy = 4.5615 XX= 29.3875 YX= 0.6833 ZX= 0.3931 XY= 1.0462 YY= 26.0313 ZY= 0.0054 XZ= 1.8996 YZ= 0.6412 ZZ= 31.3759 Eigenvalues: 25.8213 29.0008 31.9726 13 H Isotropic = 28.8235 Anisotropy = 5.4007 XX= 29.1677 YX= -1.0716 ZX= 0.7678 XY= -0.9648 YY= 31.7658 ZY= -0.5293 XZ= 0.7449 YZ= -2.0177 ZZ= 25.5369 Eigenvalues: 25.2075 28.8390 32.4239 14 H Isotropic = 24.7660 Anisotropy = 12.8632 XX= 20.6739 YX= 0.1138 ZX= 0.3561 XY= -4.7260 YY= 32.8395 ZY= 1.7707 XZ= 0.0576 YZ= 0.3360 ZZ= 20.7847 Eigenvalues: 20.0253 20.9313 33.3415 15 H Isotropic = 25.0742 Anisotropy = 12.0054 XX= 30.9198 YX= 4.3111 ZX= -2.3278 XY= 4.3425 YY= 24.3944 ZY= -1.2376 XZ= 2.1454 YZ= 0.9444 ZZ= 19.9085 Eigenvalues: 19.9033 22.2416 33.0778 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8828 LenP2D= 20125. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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= 24.8520, EpsInf= 1.8526) 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=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 48. 45 vectors produced by pass 0 Test12= 2.39D-14 2.08D-09 XBig12= 4.78D+01 3.07D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.39D-14 2.08D-09 XBig12= 1.37D+01 1.20D+00. 45 vectors produced by pass 2 Test12= 2.39D-14 2.08D-09 XBig12= 1.45D-01 3.99D-02. 45 vectors produced by pass 3 Test12= 2.39D-14 2.08D-09 XBig12= 7.60D-04 3.24D-03. 45 vectors produced by pass 4 Test12= 2.39D-14 2.08D-09 XBig12= 1.93D-06 1.51D-04. 39 vectors produced by pass 5 Test12= 2.39D-14 2.08D-09 XBig12= 3.31D-09 5.66D-06. 17 vectors produced by pass 6 Test12= 2.39D-14 2.08D-09 XBig12= 5.47D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 2.39D-14 2.08D-09 XBig12= 8.74D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.47D-15 Solved reduced A of dimension 284 with 48 vectors. Isotropic polarizability for W= 0.000000 79.92 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 -0.500061D+01 0.845991D+00 -0.157005D+02 2 -0.425866D+01 0.771854D+00 -0.198895D+02 3 0.244275D+02 -0.141532D+02 0.356738D+01 DQ contribution to OR G for W= 0.000000: 1 2 3 1 -0.264320D+01 -0.117313D+02 -0.172782D+02 2 0.485228D+01 -0.373356D+01 -0.362059D+02 3 0.230406D+02 -0.272086D+02 0.637676D+01 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 0.150882D+01 -0.670637D-02 -0.146143D+01 2 -0.670637D-02 -0.165001D+01 0.583887D+00 3 -0.146143D+01 0.583887D+00 -0.520188D+00 OR G Eigenvalues: -2.0250 -0.9295 2.2931 Iso= 0.2205 Eigenvectors: (1) -0.217326 0.820144 -0.529276 (2) 0.424372 0.567697 0.705428 (3) 0.879021 -0.071302 -0.471422 w= 0.000000 a.u., Optical Rotation Beta= 0.2205 au. Molar Mass = 134.0884 grams/mole, [Alpha]D (static) = 63.55 deg. AAT (total): 0.0239 0.2340 0.9768 -0.0657 0.0700 1.1756 -0.5243 -0.6086 -0.0783 -0.2510 -0.1045 -0.1914 0.0013 0.1342 0.0007 -0.3261 -0.4653 0.0320 0.0569 0.0593 0.7933 0.0015 -0.0812 -0.6516 -0.6998 0.8674 0.0030 -0.0042 0.1973 0.5158 -0.1178 0.1233 -0.3668 -0.0056 -0.0579 -0.0585 0.1718 0.1493 -0.4002 -0.1266 -0.0180 -1.1778 0.1536 1.8398 -0.0952 -0.0288 0.1109 -0.5411 -0.1156 0.0191 -1.1152 0.4544 1.4073 0.0304 0.1471 -0.2109 -1.0365 0.0623 -0.1185 -0.6636 1.0887 -0.1910 -0.0844 -0.2012 -0.5240 0.0305 0.9899 0.3192 0.8870 -0.1156 -1.3751 -0.0130 0.0337 -0.0046 -0.1398 -0.6351 -0.4028 1.3906 0.1437 -1.1616 0.2175 0.0598 0.1595 -0.0680 -0.1203 -0.0540 0.0068 0.0541 0.0134 0.0079 -0.0170 -0.0759 -0.2338 0.1241 -0.0010 0.7678 0.1648 -0.5341 0.0531 0.0461 -0.1640 0.0666 0.1197 -0.0354 0.0016 -0.1155 -0.0470 0.0026 -0.0134 0.0074 -0.2542 -0.0509 -0.0307 -0.0878 0.1874 0.0438 0.0366 0.0018 -0.0296 0.5482 0.0304 0.0049 0.3140 -0.5046 -0.1893 -0.0105 -0.0303 0.0354 0.1646 0.0633 0.0659 -0.6325 -0.1915 0.5957 -0.0340 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19842 -19.18725 -19.14602 -19.14193 -19.13079 Alpha occ. eigenvalues -- -10.32956 -10.32280 -10.25745 -10.20238 -1.13930 Alpha occ. eigenvalues -- -1.12512 -1.06001 -1.03730 -1.03475 -0.81143 Alpha occ. eigenvalues -- -0.72212 -0.64987 -0.60682 -0.56035 -0.53677 Alpha occ. eigenvalues -- -0.51801 -0.50620 -0.48994 -0.47227 -0.46312 Alpha occ. eigenvalues -- -0.43921 -0.42333 -0.40748 -0.40712 -0.37085 Alpha occ. eigenvalues -- -0.35509 -0.34173 -0.31595 -0.30871 -0.29336 Alpha virt. eigenvalues -- -0.02731 -0.00681 0.02820 0.04470 0.05380 Alpha virt. eigenvalues -- 0.07755 0.08081 0.10256 0.14678 0.15747 Alpha virt. eigenvalues -- 0.16471 0.17217 0.18146 0.19104 0.21810 Alpha virt. eigenvalues -- 0.22445 0.24530 0.26337 0.27283 0.28961 Alpha virt. eigenvalues -- 0.30276 0.30890 0.31652 0.33224 0.34558 Alpha virt. eigenvalues -- 0.35826 0.36486 0.37663 0.38182 0.39466 Alpha virt. eigenvalues -- 0.39895 0.41190 0.42212 0.43053 0.43251 Alpha virt. eigenvalues -- 0.45033 0.46465 0.47593 0.48092 0.50465 Alpha virt. eigenvalues -- 0.50943 0.52073 0.52554 0.53639 0.55112 Alpha virt. eigenvalues -- 0.56175 0.59122 0.60903 0.61822 0.63647 Alpha virt. eigenvalues -- 0.64986 0.67183 0.70312 0.72245 0.74893 Alpha virt. eigenvalues -- 0.75224 0.77039 0.78657 0.80670 0.82117 Alpha virt. eigenvalues -- 0.83687 0.85260 0.86465 0.88283 0.88435 Alpha virt. eigenvalues -- 0.89878 0.93908 0.94736 0.96402 0.98233 Alpha virt. eigenvalues -- 0.98888 1.01031 1.03475 1.05026 1.06509 Alpha virt. eigenvalues -- 1.11057 1.12761 1.13442 1.15157 1.17352 Alpha virt. eigenvalues -- 1.18887 1.20762 1.21709 1.24690 1.27314 Alpha virt. eigenvalues -- 1.28349 1.29966 1.32658 1.34395 1.38232 Alpha virt. eigenvalues -- 1.39605 1.40783 1.42089 1.44690 1.46392 Alpha virt. eigenvalues -- 1.48019 1.50630 1.51104 1.54405 1.57221 Alpha virt. eigenvalues -- 1.58753 1.58905 1.64041 1.65272 1.69172 Alpha virt. eigenvalues -- 1.71382 1.74227 1.76365 1.80482 1.84233 Alpha virt. eigenvalues -- 1.85531 1.86522 1.87438 1.88864 1.93664 Alpha virt. eigenvalues -- 1.94479 1.97291 1.98019 1.99081 2.02205 Alpha virt. eigenvalues -- 2.02766 2.04649 2.06352 2.07396 2.09993 Alpha virt. eigenvalues -- 2.11896 2.16249 2.20039 2.22059 2.23501 Alpha virt. eigenvalues -- 2.26651 2.29750 2.30665 2.37360 2.40231 Alpha virt. eigenvalues -- 2.42536 2.46287 2.47572 2.52871 2.56027 Alpha virt. eigenvalues -- 2.59072 2.61208 2.64314 2.65644 2.66214 Alpha virt. eigenvalues -- 2.69015 2.71524 2.74892 2.76133 2.77196 Alpha virt. eigenvalues -- 2.78550 2.81998 2.82466 2.86043 2.88587 Alpha virt. eigenvalues -- 2.89660 2.91900 2.93461 2.94276 2.98799 Alpha virt. eigenvalues -- 2.99628 3.01228 3.04159 3.05268 3.06393 Alpha virt. eigenvalues -- 3.08477 3.11031 3.11303 3.13806 3.14818 Alpha virt. eigenvalues -- 3.15253 3.17550 3.20169 3.21162 3.21607 Alpha virt. eigenvalues -- 3.24274 3.25484 3.26928 3.27890 3.30534 Alpha virt. eigenvalues -- 3.31123 3.33450 3.35273 3.39762 3.40043 Alpha virt. eigenvalues -- 3.42046 3.44148 3.44636 3.46028 3.49024 Alpha virt. eigenvalues -- 3.49912 3.51375 3.52949 3.53659 3.57913 Alpha virt. eigenvalues -- 3.59503 3.59969 3.62340 3.65376 3.67869 Alpha virt. eigenvalues -- 3.69551 3.71531 3.73293 3.75032 3.76323 Alpha virt. eigenvalues -- 3.79640 3.81695 3.83503 3.85151 3.87930 Alpha virt. eigenvalues -- 3.91527 3.92841 3.95590 3.99606 4.00970 Alpha virt. eigenvalues -- 4.02053 4.03611 4.05621 4.06247 4.08252 Alpha virt. eigenvalues -- 4.11245 4.16534 4.17726 4.19712 4.20822 Alpha virt. eigenvalues -- 4.21770 4.26733 4.28363 4.33959 4.34602 Alpha virt. eigenvalues -- 4.35187 4.40645 4.43030 4.48287 4.52569 Alpha virt. eigenvalues -- 4.53973 4.57238 4.60279 4.62316 4.66576 Alpha virt. eigenvalues -- 4.70062 4.73554 4.76483 4.79582 4.85170 Alpha virt. eigenvalues -- 4.86908 4.91052 4.91551 4.92903 4.97473 Alpha virt. eigenvalues -- 5.01566 5.02683 5.12158 5.13628 5.14631 Alpha virt. eigenvalues -- 5.17866 5.24609 5.28094 5.33451 5.37096 Alpha virt. eigenvalues -- 5.38541 5.40990 5.47989 5.48111 5.49616 Alpha virt. eigenvalues -- 5.51343 5.54737 5.57380 5.59115 5.61984 Alpha virt. eigenvalues -- 5.64655 5.66608 5.71454 5.87501 5.94956 Alpha virt. eigenvalues -- 5.96994 5.97956 6.01380 6.09826 6.12896 Alpha virt. eigenvalues -- 6.15419 6.30915 6.31406 6.32401 6.34021 Alpha virt. eigenvalues -- 6.41717 6.43151 6.44037 6.46187 6.48691 Alpha virt. eigenvalues -- 6.50297 6.51176 6.55553 6.57219 6.64353 Alpha virt. eigenvalues -- 6.64970 6.66149 6.69608 6.70831 6.71138 Alpha virt. eigenvalues -- 6.77609 6.82380 6.83613 6.84210 6.84731 Alpha virt. eigenvalues -- 6.90832 6.94960 6.95824 7.07402 7.08321 Alpha virt. eigenvalues -- 7.09220 7.24890 7.27682 7.33843 7.39074 Alpha virt. eigenvalues -- 7.43394 7.47133 7.49305 7.51041 22.98785 Alpha virt. eigenvalues -- 23.21873 23.32560 23.36238 43.77997 43.86053 Alpha virt. eigenvalues -- 43.88625 43.99421 44.18393 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.458572 0.330775 -0.050419 -0.041252 0.008766 0.644112 2 C 0.330775 4.880442 0.363172 0.144655 0.025646 -0.094471 3 O -0.050419 0.363172 7.850843 -0.091788 0.012343 -0.015690 4 C -0.041252 0.144655 -0.091788 5.509269 0.099820 -0.000561 5 C 0.008766 0.025646 0.012343 0.099820 4.506183 0.000563 6 O 0.644112 -0.094471 -0.015690 -0.000561 0.000563 7.867034 7 O 0.396234 -0.120515 0.003173 0.006148 0.012887 -0.087948 8 O 0.002627 -0.014241 -0.000089 -0.094034 0.672526 -0.000028 9 O 0.003336 -0.002932 -0.000064 -0.100415 0.394686 -0.000003 10 H -0.014243 0.424822 -0.034797 -0.097907 0.015051 0.001258 11 H -0.019565 -0.056764 0.343498 0.010214 -0.000834 0.035498 12 H 0.002442 -0.027453 0.009157 0.351158 0.001852 0.001574 13 H 0.005440 -0.023713 0.001792 0.389668 -0.013743 -0.000439 14 H -0.014466 0.015508 -0.000447 0.000445 -0.001575 0.004774 15 H -0.000147 0.000171 0.000020 0.013117 -0.023932 0.000001 7 8 9 10 11 12 1 C 0.396234 0.002627 0.003336 -0.014243 -0.019565 0.002442 2 C -0.120515 -0.014241 -0.002932 0.424822 -0.056764 -0.027453 3 O 0.003173 -0.000089 -0.000064 -0.034797 0.343498 0.009157 4 C 0.006148 -0.094034 -0.100415 -0.097907 0.010214 0.351158 5 C 0.012887 0.672526 0.394686 0.015051 -0.000834 0.001852 6 O -0.087948 -0.000028 -0.000003 0.001258 0.035498 0.001574 7 O 7.741476 -0.002131 -0.001148 0.003089 0.002027 0.001262 8 O -0.002131 7.870633 -0.102168 0.017255 0.000009 0.004510 9 O -0.001148 -0.102168 7.766410 0.001289 0.000012 0.006973 10 H 0.003089 0.017255 0.001289 0.575606 0.005675 0.008368 11 H 0.002027 0.000009 0.000012 0.005675 0.464352 0.000951 12 H 0.001262 0.004510 0.006973 0.008368 0.000951 0.551821 13 H -0.000335 0.001596 0.001855 -0.003207 -0.000991 -0.011685 14 H 0.299185 0.000206 0.000049 -0.000845 -0.000348 -0.000346 15 H -0.000087 0.006137 0.304914 -0.000022 -0.000002 -0.000502 13 14 15 1 C 0.005440 -0.014466 -0.000147 2 C -0.023713 0.015508 0.000171 3 O 0.001792 -0.000447 0.000020 4 C 0.389668 0.000445 0.013117 5 C -0.013743 -0.001575 -0.023932 6 O -0.000439 0.004774 0.000001 7 O -0.000335 0.299185 -0.000087 8 O 0.001596 0.000206 0.006137 9 O 0.001855 0.000049 0.304914 10 H -0.003207 -0.000845 -0.000022 11 H -0.000991 -0.000348 -0.000002 12 H -0.011685 -0.000346 -0.000502 13 H 0.536952 0.000080 -0.000560 14 H 0.000080 0.464319 -0.000007 15 H -0.000560 -0.000007 0.465056 Mulliken charges: 1 1 C 0.287788 2 C 0.154898 3 O -0.390704 4 C -0.098537 5 C 0.289760 6 O -0.355674 7 O -0.253318 8 O -0.362807 9 O -0.272796 10 H 0.098607 11 H 0.216266 12 H 0.099917 13 H 0.117289 14 H 0.233469 15 H 0.235843 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.287788 2 C 0.253505 3 O -0.174438 4 C 0.118669 5 C 0.289760 6 O -0.355674 7 O -0.019849 8 O -0.362807 9 O -0.036954 APT charges: 1 1 C 1.353675 2 C 0.480578 3 O -0.759444 4 C -0.082633 5 C 1.455954 6 O -0.944453 7 O -0.843075 8 O -0.946328 9 O -0.860319 10 H -0.000302 11 H 0.379951 12 H 0.015374 13 H 0.038704 14 H 0.363643 15 H 0.348676 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.353675 2 C 0.480275 3 O -0.379493 4 C -0.028555 5 C 1.455954 6 O -0.944453 7 O -0.479432 8 O -0.946328 9 O -0.511643 Electronic spatial extent (au): = 1237.6195 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4499 Y= -2.3704 Z= -1.6792 Tot= 3.2466 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.6713 YY= -47.3504 ZZ= -55.7144 XY= -0.6879 XZ= 5.1347 YZ= -0.8110 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7592 YY= 4.5616 ZZ= -3.8024 XY= -0.6879 XZ= 5.1347 YZ= -0.8110 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.2008 YYY= -37.1686 ZZZ= -3.3493 XYY= -4.7444 XXY= -6.4273 XXZ= -6.8505 XZZ= 11.8264 YZZ= -0.9078 YYZ= -1.9634 XYZ= -3.0457 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6225 YYYY= -307.9785 ZZZZ= -168.3647 XXXY= 82.7790 XXXZ= 34.4149 YYYX= -40.8917 YYYZ= -0.7701 ZZZX= 6.9353 ZZZY= 0.3319 XXYY= -205.6678 XXZZ= -210.6557 YYZZ= -89.5657 XXYZ= -5.3367 YYXZ= 1.2569 ZZXY= 0.8863 N-N= 4.730050061125D+02 E-N=-2.197423495390D+03 KE= 5.301151312956D+02 Exact polarizability: 90.415 5.735 77.076 -3.643 0.147 72.263 Approx polarizability: 99.819 6.402 84.918 -6.589 0.543 88.873 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 26322 LenC2= 8828 LenP2D= 20125. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.7772 -2.0862 -0.0011 -0.0006 -0.0004 11.6548 Low frequencies --- 28.9462 48.2516 83.8967 Diagonal vibrational polarizability: 50.4299900 69.0746160 84.8794251 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), Dipole strengths (10**-40 esu**2-cm**2), Rotational strengths (10**-44 esu**2-cm**2), E-M angle = Angle between electric and magnetic dipole transition moments (deg), and normal coordinates: 1 2 3 A A A Frequencies -- 28.7289 48.2372 83.8677 Red. masses -- 8.0061 8.4122 6.5579 Frc consts -- 0.0039 0.0115 0.0272 IR Inten -- 1.2605 1.2307 4.1846 Dip. str. -- 175.0335 101.7871 199.0529 Rot. str. -- 6.9336 -9.4713 -12.3701 E-M angle -- 44.4713 115.5948 136.6546 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 0.05 0.03 0.00 0.06 0.10 -0.04 -0.04 2 6 -0.02 -0.03 -0.08 0.00 -0.01 0.03 -0.04 -0.12 0.02 3 8 -0.08 0.01 -0.15 -0.00 0.00 0.05 -0.08 -0.02 0.23 4 6 -0.01 -0.13 -0.10 0.03 -0.07 -0.03 0.03 -0.19 -0.12 5 6 -0.04 -0.02 0.00 -0.02 -0.02 -0.07 -0.08 0.07 -0.02 6 8 0.18 0.03 0.35 -0.07 0.04 -0.27 0.09 0.09 -0.11 7 8 0.06 -0.03 -0.18 0.16 -0.03 0.43 0.21 -0.13 -0.05 8 8 0.14 -0.15 0.03 0.05 -0.22 -0.07 -0.12 0.35 -0.01 9 8 -0.29 0.28 0.05 -0.16 0.28 -0.12 -0.12 -0.03 0.07 10 1 -0.04 0.01 -0.09 -0.04 0.03 0.02 -0.17 -0.22 -0.02 11 1 0.06 0.04 0.24 -0.12 0.01 -0.34 -0.08 0.07 0.07 12 1 -0.04 -0.29 -0.07 0.07 -0.12 -0.01 0.05 -0.42 -0.06 13 1 -0.00 -0.12 -0.27 0.02 -0.07 -0.11 0.13 -0.16 -0.35 14 1 0.15 -0.02 -0.04 0.16 -0.02 0.37 0.27 -0.08 -0.11 15 1 -0.31 0.37 0.11 -0.20 0.32 -0.15 -0.18 0.16 0.14 4 5 6 A A A Frequencies -- 157.8638 252.3004 280.5672 Red. masses -- 6.0611 3.5243 1.6079 Frc consts -- 0.0890 0.1322 0.0746 IR Inten -- 11.3158 5.5527 87.3142 Dip. str. -- 285.9622 87.7992 1241.5240 Rot. str. -- 14.1133 -14.7014 3.4745 E-M angle -- 70.6725 114.7838 89.5059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 0.02 -0.07 -0.05 -0.04 0.02 -0.02 -0.04 2 6 -0.06 0.05 -0.02 -0.12 -0.04 -0.09 0.01 -0.03 0.01 3 8 0.01 0.05 0.26 -0.04 -0.09 0.01 -0.12 0.08 -0.03 4 6 0.05 -0.07 -0.25 -0.09 0.23 -0.04 0.03 -0.03 0.01 5 6 0.11 -0.04 -0.08 0.00 0.10 -0.05 0.03 -0.00 0.01 6 8 -0.12 -0.02 -0.01 -0.02 0.07 0.06 0.00 -0.08 -0.05 7 8 -0.17 0.09 -0.01 0.10 -0.17 0.06 -0.02 0.02 0.03 8 8 0.35 -0.02 -0.03 0.16 0.02 -0.02 0.02 0.01 0.00 9 8 -0.05 -0.08 0.08 0.01 -0.02 0.02 0.04 0.02 -0.01 10 1 -0.29 0.04 -0.09 -0.15 -0.11 -0.09 0.00 -0.11 0.01 11 1 -0.09 0.07 -0.09 0.05 -0.14 0.38 0.23 0.20 0.91 12 1 0.12 -0.31 -0.18 -0.15 0.49 -0.12 0.04 -0.04 0.01 13 1 0.01 -0.07 -0.49 -0.04 0.23 0.27 0.04 -0.02 -0.01 14 1 -0.24 0.07 -0.08 0.28 -0.10 0.19 -0.06 -0.01 0.06 15 1 0.04 -0.09 0.25 0.14 -0.20 0.09 0.02 0.04 -0.03 7 8 9 A A A Frequencies -- 319.7678 359.5616 437.9265 Red. masses -- 3.6703 2.8495 3.6203 Frc consts -- 0.2211 0.2171 0.4091 IR Inten -- 18.5233 35.1614 10.7152 Dip. str. -- 231.0956 390.1223 97.6125 Rot. str. -- 35.2757 -13.8508 17.7042 E-M angle -- 72.5176 98.3162 66.6561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.03 0.12 0.02 0.06 -0.05 -0.05 0.01 -0.11 2 6 -0.04 0.03 0.16 0.04 0.04 -0.05 -0.06 -0.00 -0.19 3 8 0.03 -0.13 -0.13 0.21 -0.09 0.04 0.04 -0.03 0.07 4 6 0.07 -0.10 0.01 -0.03 0.03 -0.04 -0.06 -0.05 -0.13 5 6 0.05 -0.01 0.01 -0.07 -0.04 -0.02 0.00 0.05 0.16 6 8 -0.14 0.23 -0.04 0.03 0.05 -0.02 -0.00 0.04 0.03 7 8 -0.00 -0.08 -0.05 -0.00 0.11 0.03 -0.01 0.01 0.02 8 8 0.03 0.02 0.01 -0.08 -0.05 -0.03 -0.10 -0.08 0.13 9 8 0.07 0.03 -0.02 -0.14 -0.07 0.04 0.21 0.10 -0.01 10 1 -0.04 0.20 0.15 -0.01 -0.01 -0.06 -0.14 -0.09 -0.21 11 1 0.13 -0.32 0.49 0.36 -0.26 0.78 0.01 -0.07 0.04 12 1 0.21 -0.34 0.09 -0.06 0.04 -0.05 -0.28 -0.44 -0.06 13 1 0.06 -0.09 -0.28 -0.08 0.02 -0.02 0.01 -0.02 -0.46 14 1 0.05 0.01 -0.32 -0.05 0.06 0.12 0.09 -0.02 0.37 15 1 0.02 0.08 -0.07 -0.09 -0.05 0.15 0.14 -0.02 -0.27 10 11 12 A A A Frequencies -- 491.8688 542.9377 579.7768 Red. masses -- 4.5610 1.7285 1.2665 Frc consts -- 0.6501 0.3002 0.2508 IR Inten -- 33.9161 32.4365 190.0885 Dip. str. -- 275.0834 238.3368 1307.9838 Rot. str. -- -19.4004 -6.8448 -112.2042 E-M angle -- 101.3907 105.6170 99.4414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.08 -0.07 0.00 -0.05 -0.02 -0.01 -0.02 2 6 0.04 0.20 0.00 0.02 0.03 -0.05 0.03 -0.01 0.06 3 8 0.13 0.23 0.01 0.05 0.06 0.02 -0.01 0.01 -0.01 4 6 0.01 0.07 -0.07 0.01 -0.04 0.04 0.05 0.00 0.03 5 6 -0.04 0.05 0.01 0.07 -0.15 0.01 -0.01 0.06 -0.02 6 8 -0.11 -0.16 0.00 -0.05 0.03 0.02 -0.01 0.02 -0.01 7 8 0.11 -0.23 -0.04 -0.02 -0.06 -0.02 -0.03 -0.01 -0.06 8 8 -0.09 -0.07 -0.01 0.01 0.06 0.00 -0.01 -0.02 -0.03 9 8 -0.03 -0.02 0.05 0.00 -0.01 -0.02 -0.03 -0.00 0.02 10 1 0.01 0.35 -0.01 0.06 -0.00 -0.04 0.09 -0.03 0.07 11 1 0.17 0.22 0.15 0.05 0.06 0.01 -0.01 0.03 -0.06 12 1 0.01 -0.21 -0.00 -0.00 0.19 -0.02 0.13 -0.12 0.07 13 1 -0.03 0.07 -0.37 -0.22 -0.10 0.25 0.14 0.02 -0.12 14 1 0.39 0.00 -0.39 0.22 -0.04 0.45 0.25 -0.06 0.83 15 1 0.08 -0.15 0.13 -0.37 0.61 -0.09 0.19 -0.30 0.13 13 14 15 A A A Frequencies -- 619.9457 649.6431 698.4424 Red. masses -- 3.7822 2.0219 3.0386 Frc consts -- 0.8565 0.5028 0.8734 IR Inten -- 40.4085 129.7740 29.6510 Dip. str. -- 260.0318 796.9303 169.3620 Rot. str. -- 164.2240 -95.7089 23.6992 E-M angle -- 46.9827 100.7665 84.8408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.05 0.03 0.04 0.04 -0.02 0.09 0.04 2 6 0.09 -0.09 -0.10 -0.07 0.02 0.06 -0.07 0.03 -0.03 3 8 -0.03 0.05 -0.00 -0.06 -0.07 -0.01 -0.05 -0.08 0.01 4 6 0.17 0.05 -0.05 0.01 0.08 -0.04 0.04 -0.03 -0.05 5 6 0.12 0.05 -0.03 0.02 0.09 -0.02 0.19 -0.16 -0.01 6 8 0.01 0.16 0.03 0.00 -0.08 -0.02 -0.06 -0.09 0.00 7 8 -0.11 -0.08 0.08 0.06 0.06 -0.04 0.09 0.07 -0.03 8 8 -0.15 -0.10 -0.10 -0.03 -0.07 -0.04 -0.10 0.03 -0.06 9 8 0.01 -0.00 0.16 0.06 -0.06 0.07 0.01 0.13 0.10 10 1 0.07 -0.15 -0.10 -0.12 0.05 0.05 -0.21 0.06 -0.06 11 1 0.02 0.21 -0.10 -0.09 -0.13 -0.02 -0.07 -0.12 0.01 12 1 0.10 0.13 -0.08 0.05 -0.05 -0.00 0.04 0.27 -0.13 13 1 0.26 0.06 0.08 0.08 0.10 -0.18 -0.19 -0.09 0.29 14 1 -0.39 -0.15 -0.30 0.17 0.08 0.15 0.28 0.18 -0.04 15 1 0.05 0.27 0.51 -0.36 0.79 0.15 0.41 -0.42 0.31 16 17 18 A A A Frequencies -- 745.4267 824.5944 913.3626 Red. masses -- 3.6325 2.8391 3.9639 Frc consts -- 1.1892 1.1374 1.9483 IR Inten -- 37.9193 47.2615 1.4276 Dip. str. -- 202.9378 228.6518 6.2356 Rot. str. -- 61.4193 -22.3097 6.4471 E-M angle -- 70.1168 105.1337 49.4264 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.11 0.33 0.06 -0.09 -0.13 -0.01 -0.00 -0.04 2 6 -0.02 0.01 -0.04 -0.12 0.14 0.13 0.01 0.02 0.04 3 8 0.01 0.03 0.00 0.01 -0.00 -0.01 -0.07 -0.05 -0.01 4 6 -0.06 0.02 -0.13 -0.10 0.09 0.02 0.24 0.23 -0.16 5 6 0.01 -0.03 0.03 0.10 -0.11 -0.02 0.01 -0.16 0.12 6 8 0.06 0.05 -0.13 0.14 0.00 -0.02 0.01 -0.00 0.01 7 8 -0.10 -0.05 -0.08 -0.05 -0.07 0.04 0.00 -0.00 0.01 8 8 -0.02 -0.00 0.04 -0.02 0.03 -0.05 -0.05 0.01 0.18 9 8 0.02 0.03 0.01 0.01 0.04 0.03 -0.11 -0.04 -0.10 10 1 -0.32 0.34 -0.13 0.04 0.11 0.16 -0.08 -0.01 0.02 11 1 0.05 0.03 0.11 -0.10 -0.22 -0.01 -0.06 0.02 -0.07 12 1 -0.24 0.30 -0.22 0.13 -0.26 0.15 0.52 0.15 -0.11 13 1 -0.07 0.01 0.25 -0.47 0.03 -0.44 0.30 0.24 -0.22 14 1 -0.20 -0.22 0.41 -0.37 -0.25 0.08 -0.02 -0.02 0.01 15 1 0.00 -0.01 -0.07 0.09 -0.00 0.12 -0.22 -0.15 -0.41 19 20 21 A A A Frequencies -- 993.9732 1065.2081 1101.4672 Red. masses -- 2.4187 3.7835 5.1263 Frc consts -- 1.4080 2.5294 3.6643 IR Inten -- 61.1817 19.7705 462.8179 Dip. str. -- 245.5580 74.0442 1676.2778 Rot. str. -- -12.7172 -85.6782 180.3903 E-M angle -- 95.5097 149.0349 70.3100 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.13 0.03 -0.01 0.04 0.03 0.11 -0.05 2 6 0.12 -0.07 -0.11 -0.19 0.13 -0.25 0.27 0.31 -0.03 3 8 -0.04 -0.05 0.02 -0.01 -0.00 0.03 -0.18 -0.23 0.07 4 6 -0.09 0.15 0.09 0.18 -0.03 0.27 0.02 -0.08 -0.02 5 6 0.10 -0.09 0.00 0.05 0.04 0.03 0.01 0.11 0.02 6 8 -0.05 0.02 -0.01 0.03 -0.02 -0.03 0.07 -0.00 -0.01 7 8 0.01 0.02 -0.02 -0.00 -0.02 -0.01 -0.12 -0.12 0.04 8 8 0.00 0.03 -0.03 0.01 0.00 -0.00 0.00 -0.02 0.02 9 8 -0.03 0.00 -0.03 -0.07 -0.05 -0.08 -0.02 -0.03 -0.05 10 1 0.32 -0.22 -0.05 -0.34 0.28 -0.29 0.17 0.42 -0.05 11 1 0.10 0.27 -0.00 -0.15 -0.32 0.08 0.04 0.25 0.04 12 1 -0.18 -0.47 0.23 0.06 -0.23 0.30 -0.21 0.16 -0.12 13 1 -0.10 0.16 -0.51 0.34 0.01 0.02 -0.35 -0.16 0.14 14 1 0.12 0.08 -0.03 -0.12 -0.09 0.02 0.30 0.13 -0.09 15 1 0.02 0.03 0.11 0.05 0.02 0.22 0.05 0.01 0.12 22 23 24 A A A Frequencies -- 1144.1869 1168.8393 1209.7846 Red. masses -- 2.2881 2.1409 1.3290 Frc consts -- 1.7649 1.7233 1.1460 IR Inten -- 215.8579 179.7415 50.9376 Dip. str. -- 752.6246 613.4806 167.9722 Rot. str. -- -449.7699 175.6214 88.4664 E-M angle -- 124.8021 71.1001 48.4499 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.05 0.05 0.15 -0.01 -0.02 -0.01 -0.05 2 6 -0.03 0.03 -0.11 -0.06 -0.07 0.05 0.05 0.03 0.03 3 8 -0.01 -0.02 0.01 0.04 0.03 -0.03 -0.02 -0.02 0.01 4 6 0.03 0.01 0.05 -0.04 0.02 -0.00 -0.03 0.02 0.03 5 6 -0.17 -0.07 -0.08 0.05 -0.04 0.01 -0.01 -0.08 -0.02 6 8 0.03 -0.00 -0.02 0.09 -0.01 -0.03 -0.00 -0.00 0.01 7 8 -0.06 -0.04 0.01 -0.15 -0.09 0.04 0.03 0.00 -0.00 8 8 0.02 0.00 -0.05 -0.00 0.01 -0.00 0.01 0.01 -0.05 9 8 0.07 0.05 0.15 -0.01 -0.00 -0.03 0.01 0.02 0.07 10 1 0.18 -0.15 -0.04 -0.21 -0.20 0.02 -0.23 0.43 -0.06 11 1 -0.00 -0.00 0.01 -0.01 -0.07 -0.03 0.05 0.12 -0.00 12 1 0.64 0.08 0.12 -0.23 -0.12 0.00 -0.37 -0.15 0.01 13 1 -0.11 -0.01 -0.13 0.42 0.11 0.05 0.61 0.14 0.06 14 1 0.20 0.12 -0.07 0.62 0.37 -0.17 -0.13 -0.09 0.05 15 1 -0.18 -0.14 -0.52 0.03 0.04 0.11 -0.14 -0.08 -0.33 25 26 27 A A A Frequencies -- 1286.6142 1294.0382 1337.3128 Red. masses -- 1.1989 1.3196 1.4388 Frc consts -- 1.1694 1.3019 1.5161 IR Inten -- 52.1054 2.9453 64.9245 Dip. str. -- 161.5628 9.0802 193.6791 Rot. str. -- -1.5131 -34.6026 -21.1587 E-M angle -- 90.3236 131.5019 100.9144 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.03 0.01 0.03 0.01 -0.04 -0.15 -0.01 2 6 -0.04 -0.08 -0.00 -0.00 0.05 -0.03 -0.03 -0.04 -0.02 3 8 0.02 -0.03 0.00 -0.01 -0.00 0.02 -0.02 0.03 0.03 4 6 -0.03 0.01 0.02 -0.10 -0.03 -0.04 -0.00 -0.00 -0.02 5 6 -0.04 -0.01 -0.01 -0.03 -0.06 -0.02 0.04 0.02 0.02 6 8 0.01 0.00 0.00 -0.01 -0.01 0.00 0.03 0.02 -0.01 7 8 -0.01 0.01 0.01 0.01 -0.02 -0.01 -0.02 0.06 0.01 8 8 0.00 0.00 0.03 -0.00 0.01 0.03 -0.00 -0.00 -0.01 9 8 0.02 0.01 -0.03 0.02 0.02 -0.03 -0.01 -0.01 0.01 10 1 -0.18 0.54 -0.06 0.48 -0.02 0.09 0.51 0.52 0.09 11 1 0.28 0.56 -0.07 -0.07 -0.15 0.05 -0.14 -0.27 0.08 12 1 0.36 0.02 0.07 0.32 0.11 -0.01 -0.02 0.02 -0.03 13 1 -0.08 -0.01 -0.04 0.59 0.11 0.07 0.01 -0.00 0.02 14 1 0.08 0.06 -0.02 -0.16 -0.12 0.04 0.44 0.32 -0.12 15 1 0.12 0.09 0.28 0.16 0.14 0.37 -0.06 -0.05 -0.14 28 29 30 A A A Frequencies -- 1353.1460 1408.3583 1451.1367 Red. masses -- 1.8158 1.8951 1.6770 Frc consts -- 1.9589 2.2147 2.0807 IR Inten -- 129.9948 87.9062 6.9442 Dip. str. -- 383.2559 249.0081 19.0907 Rot. str. -- 141.4761 -59.2270 -7.1968 E-M angle -- 47.7126 105.4859 97.6579 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.13 0.01 -0.01 -0.04 -0.00 -0.02 -0.15 0.02 2 6 -0.14 -0.02 -0.01 0.07 0.02 -0.01 -0.09 0.13 0.02 3 8 0.03 -0.03 0.01 0.00 0.01 -0.01 0.02 -0.04 -0.01 4 6 0.01 -0.02 -0.03 -0.17 -0.04 0.01 0.01 -0.05 0.02 5 6 0.12 0.08 0.06 0.16 0.09 0.07 0.00 -0.01 -0.00 6 8 -0.01 -0.02 -0.00 0.00 0.01 0.00 0.01 0.02 -0.01 7 8 0.00 -0.04 -0.00 0.00 0.01 0.00 0.00 0.05 0.00 8 8 -0.01 -0.01 -0.04 -0.02 -0.01 -0.02 0.00 0.00 -0.00 9 8 -0.04 -0.03 0.01 -0.04 -0.02 0.00 -0.00 0.00 0.00 10 1 0.60 0.11 0.17 -0.43 -0.13 -0.13 0.04 -0.51 0.08 11 1 0.21 0.39 -0.03 -0.01 -0.03 -0.00 0.27 0.53 -0.09 12 1 -0.06 -0.03 -0.03 0.69 0.05 0.13 -0.18 0.29 -0.10 13 1 0.00 -0.03 0.14 0.19 0.03 0.08 0.26 0.02 -0.20 14 1 -0.25 -0.19 0.06 0.06 0.04 -0.01 0.21 0.16 -0.06 15 1 -0.18 -0.14 -0.39 -0.16 -0.11 -0.33 0.00 -0.00 -0.00 31 32 33 A A A Frequencies -- 1468.5018 1769.7320 1774.5270 Red. masses -- 1.1508 10.4379 9.9873 Frc consts -- 1.4621 19.2609 18.5296 IR Inten -- 20.4311 721.6158 326.2384 Dip. str. -- 55.5040 1626.6942 733.4321 Rot. str. -- -5.1514 -261.6509 332.4163 E-M angle -- 96.2923 110.5721 70.2145 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.01 0.59 -0.11 -0.19 0.35 -0.07 -0.12 2 6 -0.02 0.05 -0.00 -0.03 0.04 0.01 -0.01 0.02 0.02 3 8 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.00 4 6 0.01 0.04 -0.06 -0.03 -0.00 0.03 0.02 0.02 -0.05 5 6 -0.03 -0.01 -0.01 0.12 0.05 -0.37 -0.20 -0.08 0.58 6 8 0.00 0.01 -0.00 -0.38 0.05 0.12 -0.23 0.03 0.07 7 8 0.00 0.01 -0.00 -0.05 -0.00 0.02 -0.03 0.00 0.01 8 8 0.00 0.00 -0.00 -0.06 -0.02 0.24 0.10 0.03 -0.37 9 8 0.01 0.00 -0.00 -0.01 -0.00 0.03 0.02 0.01 -0.05 10 1 0.03 -0.16 0.02 -0.02 0.08 -0.02 -0.07 0.04 0.00 11 1 0.06 0.12 -0.02 -0.06 -0.10 0.02 -0.05 -0.08 0.00 12 1 0.10 -0.66 0.14 -0.06 -0.10 0.04 0.16 0.12 -0.05 13 1 -0.05 -0.01 0.68 0.04 0.02 0.04 -0.01 0.01 -0.02 14 1 0.06 0.05 -0.02 0.28 0.19 -0.07 0.18 0.12 -0.05 15 1 0.02 0.02 0.05 -0.09 -0.06 -0.21 0.15 0.11 0.34 34 35 36 A A A Frequencies -- 3032.7886 3063.3750 3124.6391 Red. masses -- 1.0820 1.0639 1.0994 Frc consts -- 5.8634 5.8824 6.3244 IR Inten -- 13.5800 3.1715 9.6201 Dip. str. -- 17.8634 4.1302 12.2825 Rot. str. -- 1.8544 1.8304 -9.7758 E-M angle -- 83.9763 56.7455 114.1066 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 0.02 -0.00 -0.08 -0.00 -0.00 0.00 0.00 -0.00 -0.01 3 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 -0.00 0.00 0.01 0.01 -0.06 0.03 0.02 -0.05 -0.07 5 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 9 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 10 1 -0.24 0.04 0.96 0.01 -0.00 -0.04 -0.01 0.00 0.08 11 1 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 1 0.02 -0.02 -0.08 0.06 -0.11 -0.39 -0.14 0.22 0.87 13 1 -0.00 0.00 0.00 -0.19 0.89 0.04 -0.08 0.39 0.00 14 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3715.7989 3729.6104 3731.7659 Red. masses -- 1.0653 1.0643 1.0647 Frc consts -- 8.6662 8.7228 8.7362 IR Inten -- 152.8845 107.4753 143.3260 Dip. str. -- 164.1416 114.9615 153.2208 Rot. str. -- -8.2123 16.9714 -10.8095 E-M angle -- 90.7823 85.7252 97.3702 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 8 -0.05 0.03 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.05 -0.01 8 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 9 8 0.00 0.00 -0.00 -0.05 -0.03 0.02 -0.00 -0.00 0.00 10 1 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 0.87 -0.41 -0.27 0.00 -0.00 -0.00 0.02 -0.01 -0.01 12 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 13 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 1 0.01 -0.02 -0.01 0.02 -0.04 -0.01 -0.45 0.87 0.20 15 1 -0.00 -0.00 0.00 0.80 0.43 -0.41 0.04 0.02 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 134.02152 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 669.651101618.136101935.53876 X 0.99995 0.00660 0.00772 Y -0.00652 0.99992 -0.01084 Z -0.00779 0.01079 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12934 0.05353 0.04475 Rotational constants (GHZ): 2.69505 1.11532 0.93242 Zero-point vibrational energy 288656.7 (Joules/Mol) 68.99060 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 41.33 69.40 120.67 227.13 363.00 (Kelvin) 403.67 460.07 517.33 630.08 707.69 781.17 834.17 891.96 934.69 1004.90 1072.50 1186.41 1314.13 1430.11 1532.60 1584.77 1646.23 1681.70 1740.61 1851.15 1861.83 1924.09 1946.88 2026.31 2087.86 2112.85 2546.25 2553.15 4363.51 4407.51 4495.66 5346.21 5366.08 5369.18 Zero-point correction= 0.109944 (Hartree/Particle) Thermal correction to Energy= 0.119263 Thermal correction to Enthalpy= 0.120207 Thermal correction to Gibbs Free Energy= 0.073962 Sum of electronic and zero-point Energies= -532.346500 Sum of electronic and thermal Energies= -532.337181 Sum of electronic and thermal Enthalpies= -532.336236 Sum of electronic and thermal Free Energies= -532.382481 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 74.838 32.447 97.331 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.591 Rotational 0.889 2.981 29.129 Vibrational 73.061 26.486 27.610 Vibration 1 0.593 1.984 5.915 Vibration 2 0.595 1.978 4.888 Vibration 3 0.601 1.960 3.798 Vibration 4 0.621 1.894 2.575 Vibration 5 0.664 1.759 1.714 Vibration 6 0.680 1.710 1.530 Vibration 7 0.706 1.636 1.311 Vibration 8 0.734 1.556 1.124 Vibration 9 0.798 1.388 0.833 Vibration 10 0.848 1.268 0.679 Vibration 11 0.898 1.155 0.559 Vibration 12 0.936 1.075 0.486 Vibration 13 0.980 0.990 0.417 Q Log10(Q) Ln(Q) Total Bot 0.954886D-34 -34.020049 -78.334057 Total V=0 0.355150D+17 16.550412 38.108731 Vib (Bot) 0.302035D-47 -47.519943 -109.418711 Vib (Bot) 1 0.720732D+01 0.857774 1.975098 Vib (Bot) 2 0.428627D+01 0.632079 1.455416 Vib (Bot) 3 0.245407D+01 0.389886 0.897747 Vib (Bot) 4 0.128147D+01 0.107708 0.248006 Vib (Bot) 5 0.772721D+00 -0.111977 -0.257837 Vib (Bot) 6 0.685055D+00 -0.164275 -0.378256 Vib (Bot) 7 0.587953D+00 -0.230658 -0.531109 Vib (Bot) 8 0.509909D+00 -0.292507 -0.673522 Vib (Bot) 9 0.395399D+00 -0.402964 -0.927859 Vib (Bot) 10 0.336543D+00 -0.472959 -1.089029 Vib (Bot) 11 0.290999D+00 -0.536109 -1.234437 Vib (Bot) 12 0.262887D+00 -0.580231 -1.336030 Vib (Bot) 13 0.235906D+00 -0.627261 -1.444322 Vib (V=0) 0.112336D+04 3.050518 7.024076 Vib (V=0) 1 0.772465D+01 0.887879 2.044416 Vib (V=0) 2 0.481533D+01 0.682626 1.571805 Vib (V=0) 3 0.300448D+01 0.477770 1.100106 Vib (V=0) 4 0.187556D+01 0.273130 0.628906 Vib (V=0) 5 0.142038D+01 0.152404 0.350924 Vib (V=0) 6 0.134812D+01 0.129727 0.298708 Vib (V=0) 7 0.127181D+01 0.104422 0.240440 Vib (V=0) 8 0.121415D+01 0.084272 0.194043 Vib (V=0) 9 0.113745D+01 0.055932 0.128788 Vib (V=0) 10 0.110271D+01 0.042462 0.097772 Vib (V=0) 11 0.107852D+01 0.032826 0.075586 Vib (V=0) 12 0.106490D+01 0.027308 0.062879 Vib (V=0) 13 0.105286D+01 0.022370 0.051508 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.609840D+08 7.785216 17.926122 Rotational 0.518416D+06 5.714678 13.158533 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002460 -0.000049034 -0.000001938 2 6 -0.000032858 -0.000073208 0.000005139 3 8 0.000031329 0.000051989 0.000002979 4 6 0.000009827 0.000027059 -0.000005586 5 6 -0.000012249 -0.000028980 -0.000001493 6 8 -0.000001586 0.000023164 0.000004646 7 8 0.000008241 0.000054510 -0.000007624 8 8 -0.000007005 0.000008912 0.000000068 9 8 -0.000003217 -0.000006562 -0.000012997 10 1 0.000008624 0.000012789 0.000009893 11 1 0.000004082 -0.000003610 0.000007015 12 1 0.000001848 -0.000010440 0.000003229 13 1 -0.000003048 -0.000006135 0.000000623 14 1 0.000002632 -0.000000918 -0.000000075 15 1 -0.000009079 0.000000464 -0.000003880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073208 RMS 0.000020615 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050554 RMS 0.000010092 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00043 0.00098 0.00518 0.00659 0.01721 Eigenvalues --- 0.01944 0.03626 0.04161 0.04383 0.05042 Eigenvalues --- 0.05421 0.05845 0.07031 0.07614 0.11595 Eigenvalues --- 0.14390 0.15010 0.15948 0.17145 0.18677 Eigenvalues --- 0.20463 0.21340 0.21977 0.24172 0.24542 Eigenvalues --- 0.28889 0.32274 0.33432 0.34357 0.34638 Eigenvalues --- 0.35025 0.39224 0.40720 0.42745 0.50228 Eigenvalues --- 0.50607 0.50635 0.84422 0.84868 Angle between quadratic step and forces= 78.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038013 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87200 -0.00001 0.00000 -0.00003 -0.00003 2.87197 R2 2.28266 0.00002 0.00000 0.00004 0.00004 2.28269 R3 2.52028 -0.00004 0.00000 -0.00014 -0.00014 2.52014 R4 2.66389 0.00005 0.00000 0.00020 0.00020 2.66409 R5 2.89916 -0.00001 0.00000 -0.00004 -0.00004 2.89912 R6 2.06742 -0.00001 0.00000 -0.00006 -0.00006 2.06736 R7 1.82890 -0.00000 0.00000 0.00001 0.00001 1.82890 R8 2.84895 0.00001 0.00000 0.00007 0.00007 2.84901 R9 2.05504 -0.00000 0.00000 -0.00000 -0.00000 2.05504 R10 2.06298 -0.00000 0.00000 -0.00002 -0.00002 2.06296 R11 2.28146 -0.00001 0.00000 -0.00001 -0.00001 2.28145 R12 2.53771 -0.00001 0.00000 -0.00003 -0.00003 2.53769 R13 1.83207 -0.00000 0.00000 -0.00001 -0.00001 1.83206 R14 1.83225 -0.00001 0.00000 -0.00001 -0.00001 1.83224 A1 2.14400 -0.00000 0.00000 -0.00004 -0.00004 2.14396 A2 1.96897 -0.00000 0.00000 -0.00001 -0.00001 1.96897 A3 2.17021 0.00001 0.00000 0.00004 0.00004 2.17026 A4 1.90834 0.00000 0.00000 -0.00003 -0.00003 1.90831 A5 1.95246 0.00001 0.00000 0.00003 0.00003 1.95250 A6 1.87190 0.00000 0.00000 0.00017 0.00017 1.87208 A7 1.91614 -0.00001 0.00000 -0.00004 -0.00004 1.91611 A8 1.92206 -0.00000 0.00000 -0.00014 -0.00014 1.92192 A9 1.89244 -0.00000 0.00000 0.00001 0.00001 1.89244 A10 1.86780 -0.00001 0.00000 -0.00012 -0.00012 1.86768 A11 1.97660 -0.00001 0.00000 -0.00006 -0.00006 1.97653 A12 1.94464 0.00001 0.00000 0.00004 0.00004 1.94468 A13 1.86359 -0.00000 0.00000 -0.00000 -0.00000 1.86358 A14 1.93457 -0.00000 0.00000 -0.00004 -0.00004 1.93452 A15 1.86091 0.00001 0.00000 0.00004 0.00004 1.86095 A16 1.87737 -0.00000 0.00000 0.00004 0.00004 1.87741 A17 2.17884 -0.00001 0.00000 -0.00004 -0.00004 2.17880 A18 1.95712 -0.00000 0.00000 0.00000 0.00000 1.95712 A19 2.14673 0.00001 0.00000 0.00004 0.00004 2.14677 A20 1.90704 0.00002 0.00000 0.00014 0.00014 1.90718 A21 1.88953 0.00000 0.00000 0.00004 0.00004 1.88957 D1 0.03408 -0.00000 0.00000 -0.00061 -0.00061 0.03347 D2 2.16047 -0.00000 0.00000 -0.00065 -0.00065 2.15981 D3 -2.04977 -0.00000 0.00000 -0.00052 -0.00052 -2.05028 D4 -3.10770 0.00000 0.00000 -0.00049 -0.00049 -3.10819 D5 -0.98131 -0.00000 0.00000 -0.00054 -0.00054 -0.98185 D6 1.09164 0.00000 0.00000 -0.00040 -0.00040 1.09124 D7 3.13435 -0.00000 0.00000 -0.00026 -0.00026 3.13408 D8 -0.00743 -0.00000 0.00000 -0.00014 -0.00014 -0.00758 D9 -0.04382 0.00000 0.00000 0.00082 0.00082 -0.04299 D10 -2.19193 -0.00000 0.00000 0.00083 0.00083 -2.19110 D11 2.00878 0.00000 0.00000 0.00093 0.00093 2.00971 D12 1.36801 -0.00000 0.00000 -0.00029 -0.00029 1.36772 D13 -0.82709 0.00000 0.00000 -0.00021 -0.00021 -0.82730 D14 -2.87234 -0.00000 0.00000 -0.00028 -0.00028 -2.87262 D15 -2.79328 -0.00000 0.00000 -0.00034 -0.00034 -2.79361 D16 1.29481 0.00000 0.00000 -0.00026 -0.00026 1.29455 D17 -0.75044 0.00000 0.00000 -0.00032 -0.00032 -0.75077 D18 -0.69274 -0.00001 0.00000 -0.00052 -0.00052 -0.69326 D19 -2.88783 -0.00000 0.00000 -0.00045 -0.00045 -2.88828 D20 1.35010 -0.00001 0.00000 -0.00051 -0.00051 1.34959 D21 0.70216 -0.00000 0.00000 0.00019 0.00019 0.70236 D22 -2.47254 -0.00000 0.00000 0.00020 0.00020 -2.47234 D23 2.90263 -0.00000 0.00000 0.00016 0.00016 2.90279 D24 -0.27207 -0.00000 0.00000 0.00017 0.00017 -0.27190 D25 -1.34225 0.00000 0.00000 0.00021 0.00021 -1.34204 D26 1.76624 0.00000 0.00000 0.00022 0.00022 1.76645 D27 -3.09356 0.00000 0.00000 -0.00002 -0.00002 -3.09358 D28 0.01563 -0.00000 0.00000 -0.00001 -0.00001 0.01562 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001248 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-1.882830D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5198 -DE/DX = 0.0 ! ! R2 R(1,6) 1.2079 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3337 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4097 -DE/DX = 0.0001 ! ! R5 R(2,4) 1.5342 -DE/DX = 0.0 ! ! R6 R(2,10) 1.094 -DE/DX = 0.0 ! ! R7 R(3,11) 0.9678 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5076 -DE/DX = 0.0 ! ! R9 R(4,12) 1.0875 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0917 -DE/DX = 0.0 ! ! R11 R(5,8) 1.2073 -DE/DX = 0.0 ! ! R12 R(5,9) 1.3429 -DE/DX = 0.0 ! ! R13 R(7,14) 0.9695 -DE/DX = 0.0 ! ! R14 R(9,15) 0.9696 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.8422 -DE/DX = 0.0 ! ! A2 A(2,1,7) 112.8138 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.344 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.3399 -DE/DX = 0.0 ! ! A5 A(1,2,4) 111.8679 -DE/DX = 0.0 ! ! A6 A(1,2,10) 107.2522 -DE/DX = 0.0 ! ! A7 A(3,2,4) 109.7868 -DE/DX = 0.0 ! ! A8 A(3,2,10) 110.1258 -DE/DX = 0.0 ! ! A9 A(4,2,10) 108.4285 -DE/DX = 0.0 ! ! A10 A(2,3,11) 107.0171 -DE/DX = 0.0 ! ! A11 A(2,4,5) 113.2507 -DE/DX = 0.0 ! ! A12 A(2,4,12) 111.4196 -DE/DX = 0.0 ! ! A13 A(2,4,13) 106.7757 -DE/DX = 0.0 ! ! A14 A(5,4,12) 110.8425 -DE/DX = 0.0 ! ! A15 A(5,4,13) 106.6223 -DE/DX = 0.0 ! ! A16 A(12,4,13) 107.5654 -DE/DX = 0.0 ! ! A17 A(4,5,8) 124.8385 -DE/DX = 0.0 ! ! A18 A(4,5,9) 112.1346 -DE/DX = 0.0 ! ! A19 A(8,5,9) 122.9985 -DE/DX = 0.0 ! ! A20 A(1,7,14) 109.2655 -DE/DX = 0.0 ! ! A21 A(5,9,15) 108.2621 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.9525 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 123.7855 -DE/DX = 0.0 ! ! D3 D(6,1,2,10) -117.443 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -178.058 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) -56.225 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) 62.5465 -DE/DX = 0.0 ! ! D7 D(2,1,7,14) 179.5847 -DE/DX = 0.0 ! ! D8 D(6,1,7,14) -0.426 -DE/DX = 0.0 ! ! D9 D(1,2,3,11) -2.5105 -DE/DX = 0.0 ! ! D10 D(4,2,3,11) -125.5885 -DE/DX = 0.0 ! ! D11 D(10,2,3,11) 115.0944 -DE/DX = 0.0 ! ! D12 D(1,2,4,5) 78.3809 -DE/DX = 0.0 ! ! D13 D(1,2,4,12) -47.3888 -DE/DX = 0.0 ! ! D14 D(1,2,4,13) -164.573 -DE/DX = 0.0 ! ! D15 D(3,2,4,5) -160.0431 -DE/DX = 0.0 ! ! D16 D(3,2,4,12) 74.1872 -DE/DX = 0.0 ! ! D17 D(3,2,4,13) -42.9971 -DE/DX = 0.0 ! ! D18 D(10,2,4,5) -39.691 -DE/DX = 0.0 ! ! D19 D(10,2,4,12) -165.4607 -DE/DX = 0.0 ! ! D20 D(10,2,4,13) 77.3551 -DE/DX = 0.0 ! ! D21 D(2,4,5,8) 40.231 -DE/DX = 0.0 ! ! D22 D(2,4,5,9) -141.6661 -DE/DX = 0.0 ! ! D23 D(12,4,5,8) 166.3085 -DE/DX = 0.0 ! ! D24 D(12,4,5,9) -15.5886 -DE/DX = 0.0 ! ! D25 D(13,4,5,8) -76.905 -DE/DX = 0.0 ! ! D26 D(13,4,5,9) 101.1979 -DE/DX = 0.0 ! ! D27 D(4,5,9,15) -177.248 -DE/DX = 0.0 ! ! D28 D(8,5,9,15) 0.8954 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.127733D+01 0.324665D+01 0.108297D+02 x -0.633150D+00 -0.160931D+01 -0.536807D+01 y -0.737701D+00 -0.187505D+01 -0.625449D+01 z 0.828547D+00 0.210596D+01 0.702471D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.799181D+02 0.118426D+02 0.131767D+02 aniso 0.200955D+02 0.297785D+01 0.331330D+01 xx 0.758024D+02 0.112328D+02 0.124981D+02 yx -0.324298D+01 -0.480560D+00 -0.534695D+00 yy 0.919304D+02 0.136227D+02 0.151573D+02 zx -0.427245D+00 -0.633112D-01 -0.704432D-01 zy -0.348073D+01 -0.515791D+00 -0.573895D+00 zz 0.720215D+02 0.106725D+02 0.118747D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.06490083 -0.05068675 0.01711277 6 2.40844935 -0.53395557 -1.57116838 8 2.56751291 1.30552680 -3.49141045 6 4.82518692 -0.49304608 0.02971607 6 5.24037928 -2.89706092 1.50105308 8 -1.40774843 1.63505328 -0.43022572 8 -0.17249450 -1.67618161 1.92845077 8 4.84572700 -4.99784815 0.70355872 8 6.18624220 -2.45160990 3.81339006 1 2.20768026 -2.41571806 -2.40356834 1 1.08431272 2.36505615 -3.34182566 1 4.87441999 1.14272187 1.27271024 1 6.40684473 -0.32455587 -1.28399792 1 -1.68530183 -1.27344329 2.88013041 1 6.48770741 -4.06351276 4.63071529 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.127733D+01 0.324665D+01 0.108297D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.127733D+01 0.324665D+01 0.108297D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.799181D+02 0.118426D+02 0.131767D+02 aniso 0.200955D+02 0.297785D+01 0.331330D+01 xx 0.765568D+02 0.113446D+02 0.126225D+02 yx -0.681582D+01 -0.101000D+01 -0.112378D+01 yy 0.825806D+02 0.122372D+02 0.136157D+02 zx 0.297400D+01 0.440702D+00 0.490347D+00 zy -0.835896D+01 -0.123867D+01 -0.137821D+01 zz 0.806169D+02 0.119462D+02 0.132919D+02 ---------------------------------------------------------------------- 1\1\GINC-CH-RZEPA-IMAC1\Freq\RB3LYP\def2TZVPP\C4H6O5\HRZEPA\15-Dec-201 9\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2TZVPP Freq\\Title Card Required\\0,1\C,0.0293943994,-0.0325892464,0.00740697 47\C,1.5457436125,0.033480897,-0.0707503927\O,1.9520349371,1.382202848 5,-0.1259789455\C,2.2103559455,-0.6605749959,1.1251808771\C,2.23228216 54,-2.1631689848,1.0044194271\O,-0.6713176058,0.9510223369,-0.01723278 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.00015910,0.00015663,0.00000147,0.00053033,-0.00012110,-0.00000591,-0. 00004502,0.00000714,-0.01083895,0.04810744,0.05416778\\-0.00000246,0.0 0004903,0.00000194,0.00003286,0.00007321,-0.00000514,-0.00003133,-0.00 005199,-0.00000298,-0.00000983,-0.00002706,0.00000559,0.00001225,0.000 02898,0.00000149,0.00000159,-0.00002316,-0.00000465,-0.00000824,-0.000 05451,0.00000762,0.00000700,-0.00000891,-0.00000007,0.00000322,0.00000 656,0.00001300,-0.00000862,-0.00001279,-0.00000989,-0.00000408,0.00000 361,-0.00000701,-0.00000185,0.00001044,-0.00000323,0.00000305,0.000006 14,-0.00000062,-0.00000263,0.00000092,0.00000008,0.00000908,-0.0000004 6,0.00000388\\\@ ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 7 hours 14 minutes 1.4 seconds. Elapsed time: 0 days 0 hours 29 minutes 16.4 seconds. File lengths (MBytes): RWF= 206 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Sun Dec 15 14:34:49 2019.