Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262026/Gau-1008680.inp" -scrdir="/scratch/webmo-1704971/262026/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1008681. Copyright (c) 1988-2019, 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). 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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 C.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, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 18-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB -------------------------- #N B3LYP/6-311+G(2d,p) NMR -------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,74=-5/1,2,3,8; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ------------------------------------------------------------ C11H12O3 vanillin and acetone cis aldol condensation product ------------------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 8 A8 3 D7 0 C 6 B10 7 A9 8 D8 0 C 11 B11 6 A10 7 D9 0 C 12 B12 11 A11 6 D10 0 C 13 B13 12 A12 11 D11 0 H 14 B14 13 A13 12 D12 0 H 14 B15 13 A14 12 D13 0 H 14 B16 13 A15 12 D14 0 O 13 B17 14 A16 15 D15 0 H 12 B18 11 A17 6 D16 0 H 11 B19 6 A18 7 D17 0 H 5 B20 6 A19 7 D18 0 O 4 B21 5 A20 6 D19 0 H 22 B22 4 A21 5 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.42458 B2 1.36602 B3 1.40531 B4 1.37802 B5 1.41159 B6 1.40217 B7 1.38993 B8 1.08147 B9 1.07871 B10 1.45632 B11 1.35635 B12 1.47331 B13 1.51987 B14 1.08791 B15 1.09394 B16 1.09394 B17 1.22187 B18 1.08587 B19 1.08805 B20 1.0836 B21 1.36424 B22 0.96711 B23 1.08749 B24 1.09291 B25 1.09291 A1 118.49084 A2 114.27984 A3 119.60029 A4 121.50178 A5 118.06558 A6 120.61641 A7 119.09052 A8 120.0903 A9 125.94293 A10 136.2251 A11 132.71177 A12 114.64124 A13 109.61226 A14 110.45001 A15 110.45001 A16 119.9092 A17 114.3467 A18 111.20684 A19 120.49859 A20 119.95182 A21 108.00737 A22 105.94238 A23 110.94856 A24 110.94856 D1 180. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 0. D10 0. D11 180. D12 180. D13 -59.09779 D14 59.09779 D15 0. D16 180. D17 180. D18 180. D19 180. D20 180. D21 180. D22 -61.13045 D23 61.13045 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.424578 3 6 0 1.200586 0.000000 2.076195 4 6 0 1.097395 0.000000 3.477710 5 6 0 2.242358 0.000000 4.244523 6 6 0 3.524935 0.000000 3.654957 7 6 0 3.607571 0.000000 2.255227 8 6 0 2.455202 0.000000 1.478088 9 1 0 2.547663 0.000000 0.400578 10 1 0 4.577810 0.000000 1.783798 11 6 0 4.651544 0.000000 4.577784 12 6 0 6.003797 0.000000 4.472468 13 6 0 6.916085 0.000000 3.315587 14 6 0 8.393234 0.000000 3.673417 15 1 0 8.989403 0.000000 2.763396 16 1 0 8.640765 0.879490 4.275015 17 1 0 8.640765 -0.879490 4.275015 18 8 0 6.573312 0.000000 2.142785 19 1 0 6.526920 0.000000 5.424024 20 1 0 4.313248 0.000000 5.611902 21 1 0 2.132634 0.000000 5.322556 22 8 0 -0.126292 0.000000 4.080818 23 1 0 -0.801065 0.000000 3.388005 24 1 0 -1.045659 0.000000 -0.298700 25 1 0 0.492799 0.893827 -0.390749 26 1 0 0.492799 -0.893827 -0.390749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424578 0.000000 3 C 2.398331 1.366020 0.000000 4 C 3.646744 2.328009 1.405309 0.000000 5 C 4.800432 3.602812 2.405605 1.378021 0.000000 6 C 5.077783 4.171302 2.809820 2.434003 1.411592 7 C 4.254482 3.701965 2.413634 2.792033 2.412696 8 C 2.865791 2.455785 1.389889 2.417049 2.774610 9 H 2.578963 2.745754 2.149955 3.401767 3.856050 10 H 4.913072 4.591883 3.389858 3.870740 3.392566 11 C 6.526329 5.619570 4.262283 3.720502 2.432126 12 C 7.486558 6.733143 5.367770 5.006229 3.768339 13 C 7.669769 7.169948 5.848335 5.820948 4.765149 14 C 9.161897 8.689283 7.367855 7.298463 6.177332 15 H 9.404559 9.088553 7.819073 7.924268 6.907702 16 H 9.680500 9.141188 7.807981 7.636205 6.458641 17 H 9.680500 9.141188 7.807981 7.636205 6.458641 18 O 6.913751 6.612432 5.373138 5.636283 4.813986 19 H 8.486502 7.654818 6.291087 5.767831 4.443950 20 H 7.077962 6.011471 4.710614 3.859596 2.481594 21 H 5.733911 4.443237 3.377510 2.115461 1.083603 22 O 4.082771 2.659240 2.403979 1.364239 2.374300 23 H 3.481420 2.120554 2.393210 1.900578 3.161652 24 H 1.087485 2.015711 3.268906 4.342114 5.608202 25 H 1.092915 2.082593 2.717665 4.016148 5.034444 26 H 1.092915 2.082593 2.717665 4.016148 5.034444 6 7 8 9 10 6 C 0.000000 7 C 1.402168 0.000000 8 C 2.425508 1.389928 0.000000 9 H 3.397948 2.136148 1.081470 0.000000 10 H 2.147041 1.078707 2.144511 2.456582 0.000000 11 C 1.456316 2.546400 3.798952 4.677111 2.794959 12 C 2.610188 3.264668 4.643150 5.340895 3.043417 13 C 3.408089 3.474281 4.824509 5.251704 2.795337 14 C 4.868333 4.991375 6.330852 6.699416 4.257712 15 H 5.536722 5.405770 6.659415 6.861409 4.519044 16 H 5.227780 5.494187 6.845253 7.273971 4.846366 17 H 5.227780 5.494187 6.845253 7.273971 4.846366 18 O 3.402832 2.967872 4.171409 4.386472 2.027535 19 H 3.484466 4.308581 5.670035 6.408548 4.129197 20 H 2.109756 3.430051 4.532190 5.502290 3.837236 21 H 2.172415 3.403520 3.857976 4.939445 4.301360 22 O 3.675978 4.156262 3.665830 4.549088 5.234967 23 H 4.334229 4.551841 3.775057 4.487616 5.613001 24 H 6.043322 5.308022 3.925940 3.660731 5.996683 25 H 5.134249 4.183530 2.853507 2.376466 4.713268 26 H 5.134249 4.183530 2.853507 2.376466 4.713268 11 12 13 14 15 11 C 0.000000 12 C 1.356348 0.000000 13 C 2.592545 1.473310 0.000000 14 C 3.849432 2.519502 1.519871 0.000000 15 H 4.702023 3.440170 2.145591 1.087913 0.000000 16 H 4.096225 2.786771 2.160677 1.093935 1.783267 17 H 4.096225 2.786771 2.160677 1.093935 1.783267 18 O 3.102002 2.398285 1.221867 2.378013 2.494525 19 H 2.057463 1.085871 2.144051 2.558858 3.625295 20 H 1.088046 2.038693 3.470998 4.517080 5.475437 21 H 2.626707 3.963402 5.187420 6.474161 7.318782 22 O 4.803612 6.142587 7.083830 8.529261 9.210401 23 H 5.580906 6.890733 7.717490 9.198727 9.810372 24 H 7.499215 8.512278 8.743709 10.240625 10.491849 25 H 6.540673 7.404114 7.469569 8.929347 9.107131 26 H 6.540673 7.404114 7.469569 8.929347 9.107131 16 17 18 19 20 16 H 0.000000 17 H 1.758980 0.000000 18 O 3.097462 3.097462 0.000000 19 H 2.561653 2.561653 3.281567 0.000000 20 H 4.613911 4.613911 4.140370 2.221630 0.000000 21 H 6.650309 6.650309 5.461737 4.395457 2.199726 22 O 8.813200 8.813200 6.974286 6.787446 4.696140 23 H 9.524098 9.524098 7.478770 7.605572 5.576908 24 H 10.747985 10.747985 8.000598 9.491760 7.978289 25 H 9.389297 9.555279 6.647583 8.427403 7.171232 26 H 9.555279 9.389297 6.647583 8.427403 7.171232 21 22 23 24 25 21 H 0.000000 22 O 2.577724 0.000000 23 H 3.514125 0.967113 0.000000 24 H 6.457559 4.474976 3.694810 0.000000 25 H 6.010811 4.601860 4.092920 1.781644 0.000000 26 H 6.010811 4.601860 4.092920 1.781644 1.787654 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group CS[SG(C11H8O3),X(H4)] Deg. of freedom 47 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.229716 1.140999 -0.000000 2 8 0 -3.609117 -0.141296 -0.000000 3 6 0 -2.244574 -0.204811 -0.000000 4 6 0 -1.726907 -1.511300 -0.000000 5 6 0 -0.362248 -1.702737 -0.000000 6 6 0 0.535392 -0.613318 0.000000 7 6 0 0.000000 0.682610 0.000000 8 6 0 -1.375824 0.880115 -0.000000 9 1 0 -1.762001 1.890286 -0.000000 10 1 0 0.667962 1.529626 0.000000 11 6 0 1.951495 -0.953183 0.000000 12 6 0 3.122809 -0.269293 0.000000 13 6 0 3.440000 1.169468 0.000000 14 6 0 4.925498 1.490878 0.000000 15 1 0 5.065685 2.569721 0.000000 16 1 0 5.410385 1.057200 0.879490 17 1 0 5.410385 1.057200 -0.879490 18 8 0 2.620546 2.075808 0.000000 19 1 0 4.008216 -0.897918 0.000000 20 1 0 2.097487 -2.031390 0.000000 21 1 0 0.008618 -2.720899 -0.000000 22 8 0 -2.565639 -2.587254 -0.000000 23 1 0 -3.474832 -2.257594 -0.000000 24 1 0 -5.301062 0.954337 -0.000000 25 1 0 -3.956361 1.707403 0.893827 26 1 0 -3.956361 1.707403 -0.893827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6348980 0.3150271 0.2650097 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 346 symmetry adapted cartesian basis functions of A' symmetry. There are 132 symmetry adapted cartesian basis functions of A" symmetry. There are 318 symmetry adapted basis functions of A' symmetry. There are 132 symmetry adapted basis functions of A" symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 831.7537436125 Hartrees. NAtoms= 26 NActive= 26 NUniq= 24 SFac= 1.17D+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. One-electron integrals computed using PRISM. NBasis= 450 RedAO= T EigKep= 2.44D-06 NBF= 318 132 NBsUse= 447 1.00D-06 EigRej= 9.36D-07 NBFU= 315 132 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess 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") (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') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (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 of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.241731464 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 447 NBasis= 450 NAE= 51 NBE= 51 NFC= 0 NFV= 0 NROrb= 447 NOA= 51 NOB= 51 NVA= 396 NVB= 396 **** Warning!!: The largest alpha MO coefficient is 0.16240154D+03 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 26 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 6.73D-13 3.33D-08 XBig12= 3.02D+02 5.50D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 6.73D-13 3.33D-08 XBig12= 7.57D-01 3.89D-01. 3 vectors produced by pass 2 Test12= 6.73D-13 3.33D-08 XBig12= 4.87D-03 4.03D-02. 3 vectors produced by pass 3 Test12= 6.73D-13 3.33D-08 XBig12= 1.59D-05 1.38D-03. 3 vectors produced by pass 4 Test12= 6.73D-13 3.33D-08 XBig12= 5.27D-08 7.17D-05. 3 vectors produced by pass 5 Test12= 6.73D-13 3.33D-08 XBig12= 1.79D-10 2.86D-06. 3 vectors produced by pass 6 Test12= 6.73D-13 3.33D-08 XBig12= 5.40D-13 1.85D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 126.7743 Anisotropy = 76.2501 XX= 116.0082 YX= -36.5703 ZX= 0.0000 XY= -32.4396 YY= 158.2797 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 106.0349 Eigenvalues: 96.6802 106.0349 177.6076 2 O Isotropic = 234.7874 Anisotropy = 106.7746 XX= 246.5117 YX= 9.8649 ZX= -0.0000 XY= 51.3857 YY= 151.8800 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 305.9705 Eigenvalues: 142.8337 255.5581 305.9705 3 C Isotropic = 27.8388 Anisotropy = 124.3876 XX= -29.8357 YX= 23.6080 ZX= 0.0000 XY= 4.4307 YY= 2.5882 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 110.7638 Eigenvalues: -35.0567 7.8092 110.7638 4 C Isotropic = 31.0303 Anisotropy = 126.9040 XX= 2.9045 YX= -29.8959 ZX= -0.0000 XY= -16.5941 YY= -25.4466 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 115.6329 Eigenvalues: -38.4975 15.9554 115.6329 5 C Isotropic = 57.5865 Anisotropy = 129.4335 XX= 44.8926 YX= 13.0444 ZX= -0.0000 XY= 13.9882 YY= -16.0087 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 143.8755 Eigenvalues: -18.8737 47.7576 143.8755 6 C Isotropic = 47.7596 Anisotropy = 182.2323 XX= -40.7837 YX= -4.3909 ZX= -0.0000 XY= 0.1731 YY= 14.8147 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 169.2478 Eigenvalues: -40.8636 14.8946 169.2478 7 C Isotropic = 51.1839 Anisotropy = 180.1543 XX= -5.2286 YX= -31.8795 ZX= -0.0000 XY= -35.1947 YY= -12.5065 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 171.2868 Eigenvalues: -42.6015 24.8664 171.2868 8 C Isotropic = 71.1923 Anisotropy = 154.6766 XX= 50.1851 YX= 31.0668 ZX= 0.0000 XY= 10.7159 YY= -10.9183 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 174.3100 Eigenvalues: -17.3781 56.6450 174.3100 9 H Isotropic = 24.9786 Anisotropy = 8.0726 XX= 29.6482 YX= 2.3593 ZX= 0.0000 XY= 1.6842 YY= 24.6204 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 20.6671 Eigenvalues: 20.6671 23.9083 30.3603 10 H Isotropic = 21.7517 Anisotropy = 9.5589 XX= 28.1203 YX= -1.3787 ZX= -0.0000 XY= 1.0667 YY= 21.9250 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 15.2096 Eigenvalues: 15.2096 21.9211 28.1243 11 C Isotropic = 30.2669 Anisotropy = 145.7261 XX= 28.0242 YX= 18.2483 ZX= 0.0000 XY= 27.8869 YY= -64.6412 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 127.4176 Eigenvalues: -70.0660 33.4489 127.4176 12 C Isotropic = 57.9821 Anisotropy = 109.5355 XX= 22.2085 YX= 64.8513 ZX= 0.0000 XY= 47.9100 YY= 20.7320 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 131.0057 Eigenvalues: -34.9153 77.8557 131.0057 13 C Isotropic = -19.0511 Anisotropy = 172.4907 XX= -75.0263 YX= -27.1383 ZX= -0.0000 XY= -20.5092 YY= -78.0696 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 95.9427 Eigenvalues: -100.4203 -52.6757 95.9427 14 C Isotropic = 148.7807 Anisotropy = 56.7752 XX= 177.5414 YX= 24.7503 ZX= -0.0000 XY= 14.9199 YY= 143.3461 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 125.4545 Eigenvalues: 125.4545 134.2567 186.6308 15 H Isotropic = 30.0097 Anisotropy = 5.5482 XX= 30.0626 YX= 3.8174 ZX= 0.0000 XY= -0.6164 YY= 33.0060 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 26.9606 Eigenvalues: 26.9606 29.3601 33.7086 16 H Isotropic = 29.4602 Anisotropy = 4.2975 XX= 30.1695 YX= -0.6815 ZX= 2.5048 XY= 1.1853 YY= 29.1663 ZY= -0.3921 XZ= 2.7254 YZ= -1.3821 ZZ= 29.0449 Eigenvalues: 26.6443 29.4111 32.3252 17 H Isotropic = 29.4602 Anisotropy = 4.2975 XX= 30.1695 YX= -0.6815 ZX= -2.5048 XY= 1.1853 YY= 29.1663 ZY= 0.3921 XZ= -2.7254 YZ= 1.3821 ZZ= 29.0449 Eigenvalues: 26.6443 29.4111 32.3252 18 O Isotropic = -298.2837 Anisotropy = 917.2830 XX= -501.0279 YX= 188.0761 ZX= -0.0000 XY= 274.8309 YY= -707.0615 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 313.2383 Eigenvalues: -857.3887 -350.7007 313.2383 19 H Isotropic = 25.6823 Anisotropy = 9.2184 XX= 28.0384 YX= 5.5949 ZX= 0.0000 XY= 3.4721 YY= 26.4044 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 22.6040 Eigenvalues: 22.6040 22.6149 31.8279 20 H Isotropic = 25.2547 Anisotropy = 9.3564 XX= 31.1258 YX= 0.9551 ZX= -0.0000 XY= 2.4341 YY= 23.6564 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 20.9818 Eigenvalues: 20.9818 23.2900 31.4923 21 H Isotropic = 24.7718 Anisotropy = 7.3055 XX= 29.2645 YX= 1.3885 ZX= -0.0000 XY= 1.5821 YY= 23.7994 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.2515 Eigenvalues: 21.2515 23.4219 29.6421 22 O Isotropic = 231.6566 Anisotropy = 89.5145 XX= 191.2035 YX= 32.6968 ZX= -0.0000 XY= 16.3258 YY= 212.4333 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 291.3329 Eigenvalues: 175.1074 228.5295 291.3329 23 H Isotropic = 26.9592 Anisotropy = 13.0460 XX= 34.6726 YX= -3.2873 ZX= -0.0000 XY= -1.4809 YY= 29.8793 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 16.3256 Eigenvalues: 16.3256 28.8954 35.6565 24 H Isotropic = 27.8390 Anisotropy = 8.1159 XX= 32.0190 YX= -1.4572 ZX= 0.0000 XY= -3.6282 YY= 27.9958 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 23.5022 Eigenvalues: 23.5022 26.7653 33.2496 25 H Isotropic = 28.0728 Anisotropy = 8.2350 XX= 26.7994 YX= -2.8277 ZX= -1.4907 XY= -0.7421 YY= 30.5987 ZY= 3.8686 XZ= -1.5694 YZ= 3.3106 ZZ= 26.8204 Eigenvalues: 24.5587 26.0970 33.5628 26 H Isotropic = 28.0728 Anisotropy = 8.2350 XX= 26.7994 YX= -2.8277 ZX= 1.4907 XY= -0.7421 YY= 30.5987 ZY= -3.8686 XZ= 1.5694 YZ= -3.3106 ZZ= 26.8204 Eigenvalues: 24.5587 26.0970 33.5628 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") (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') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (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 -- -19.18111 -19.15815 -19.10465 -10.25694 -10.24716 Alpha occ. eigenvalues -- -10.24238 -10.23906 -10.20087 -10.18882 -10.18168 Alpha occ. eigenvalues -- -10.17927 -10.17708 -10.16982 -10.16838 -1.09824 Alpha occ. eigenvalues -- -1.06335 -1.03678 -0.86849 -0.80792 -0.77047 Alpha occ. eigenvalues -- -0.75737 -0.74276 -0.71008 -0.64606 -0.62264 Alpha occ. eigenvalues -- -0.60645 -0.56732 -0.53994 -0.52497 -0.49312 Alpha occ. eigenvalues -- -0.49059 -0.48261 -0.46264 -0.45890 -0.44153 Alpha occ. eigenvalues -- -0.44119 -0.42926 -0.42559 -0.40716 -0.40123 Alpha occ. eigenvalues -- -0.38398 -0.37948 -0.36963 -0.36513 -0.36163 Alpha occ. eigenvalues -- -0.34920 -0.34712 -0.29193 -0.24965 -0.24729 Alpha occ. eigenvalues -- -0.21957 Alpha virt. eigenvalues -- -0.07657 -0.01293 -0.00478 0.00142 0.00303 Alpha virt. eigenvalues -- 0.00337 0.02058 0.02986 0.03885 0.04283 Alpha virt. eigenvalues -- 0.04963 0.05199 0.05417 0.05753 0.06348 Alpha virt. eigenvalues -- 0.06859 0.07831 0.08193 0.08557 0.08733 Alpha virt. eigenvalues -- 0.09894 0.10256 0.11257 0.11311 0.11852 Alpha virt. eigenvalues -- 0.12281 0.12483 0.13393 0.13979 0.14573 Alpha virt. eigenvalues -- 0.14742 0.15078 0.15455 0.16570 0.16832 Alpha virt. eigenvalues -- 0.17342 0.17897 0.18230 0.18337 0.18614 Alpha virt. eigenvalues -- 0.18916 0.19592 0.19904 0.20563 0.20846 Alpha virt. eigenvalues -- 0.21159 0.21773 0.22441 0.22637 0.23093 Alpha virt. eigenvalues -- 0.23328 0.24117 0.24697 0.25097 0.25674 Alpha virt. eigenvalues -- 0.26363 0.27130 0.27325 0.27603 0.28508 Alpha virt. eigenvalues -- 0.28748 0.29454 0.30287 0.30638 0.31138 Alpha virt. eigenvalues -- 0.31621 0.31883 0.32692 0.33330 0.34415 Alpha virt. eigenvalues -- 0.35236 0.35845 0.36692 0.37295 0.38983 Alpha virt. eigenvalues -- 0.39753 0.40520 0.41093 0.41245 0.41947 Alpha virt. eigenvalues -- 0.42081 0.43956 0.45888 0.47531 0.48540 Alpha virt. eigenvalues -- 0.48677 0.49492 0.50567 0.51326 0.51487 Alpha virt. eigenvalues -- 0.52176 0.53028 0.53285 0.54137 0.54574 Alpha virt. eigenvalues -- 0.55706 0.55986 0.56634 0.56885 0.57280 Alpha virt. eigenvalues -- 0.57468 0.58551 0.58784 0.58855 0.60723 Alpha virt. eigenvalues -- 0.61582 0.62274 0.62955 0.62969 0.64021 Alpha virt. eigenvalues -- 0.64510 0.65231 0.66362 0.67184 0.68420 Alpha virt. eigenvalues -- 0.68867 0.69166 0.70278 0.70923 0.71466 Alpha virt. eigenvalues -- 0.72108 0.73380 0.74182 0.74287 0.76419 Alpha virt. eigenvalues -- 0.77171 0.77323 0.78659 0.79611 0.79881 Alpha virt. eigenvalues -- 0.80956 0.82439 0.82455 0.83465 0.84148 Alpha virt. eigenvalues -- 0.84536 0.85362 0.86635 0.87341 0.89625 Alpha virt. eigenvalues -- 0.89855 0.90843 0.91851 0.92749 0.95763 Alpha virt. eigenvalues -- 0.96883 0.97937 1.00292 1.01148 1.01613 Alpha virt. eigenvalues -- 1.02640 1.04387 1.05478 1.05831 1.05978 Alpha virt. eigenvalues -- 1.07764 1.08740 1.09509 1.10920 1.11556 Alpha virt. eigenvalues -- 1.12624 1.13152 1.13425 1.13824 1.14579 Alpha virt. eigenvalues -- 1.15738 1.18841 1.19055 1.19172 1.21456 Alpha virt. eigenvalues -- 1.21699 1.21856 1.22607 1.24237 1.24428 Alpha virt. eigenvalues -- 1.25699 1.27202 1.30713 1.31086 1.33237 Alpha virt. eigenvalues -- 1.33477 1.35816 1.36110 1.37930 1.37980 Alpha virt. eigenvalues -- 1.38620 1.41285 1.41928 1.42351 1.43478 Alpha virt. eigenvalues -- 1.47441 1.48087 1.51087 1.53052 1.56127 Alpha virt. eigenvalues -- 1.58119 1.59473 1.60061 1.61637 1.65183 Alpha virt. eigenvalues -- 1.66294 1.66613 1.68954 1.69867 1.70373 Alpha virt. eigenvalues -- 1.71520 1.72822 1.73947 1.74720 1.77124 Alpha virt. eigenvalues -- 1.80488 1.80553 1.81624 1.81700 1.85363 Alpha virt. eigenvalues -- 1.86256 1.87135 1.89383 1.91838 1.95761 Alpha virt. eigenvalues -- 1.97047 2.01172 2.02085 2.03469 2.03686 Alpha virt. eigenvalues -- 2.04599 2.07734 2.08836 2.11217 2.15242 Alpha virt. eigenvalues -- 2.18661 2.21145 2.21550 2.21746 2.23522 Alpha virt. eigenvalues -- 2.25175 2.25392 2.28179 2.30139 2.34396 Alpha virt. eigenvalues -- 2.35417 2.36385 2.37477 2.37749 2.39896 Alpha virt. eigenvalues -- 2.45453 2.48009 2.51508 2.52888 2.57952 Alpha virt. eigenvalues -- 2.61567 2.62190 2.62922 2.63176 2.64686 Alpha virt. eigenvalues -- 2.65181 2.69177 2.69523 2.70271 2.72660 Alpha virt. eigenvalues -- 2.75748 2.75872 2.78052 2.79668 2.80546 Alpha virt. eigenvalues -- 2.83889 2.85098 2.85121 2.85757 2.89225 Alpha virt. eigenvalues -- 2.90399 2.90472 2.93667 2.94032 2.97015 Alpha virt. eigenvalues -- 2.99136 3.04315 3.06282 3.06721 3.09805 Alpha virt. eigenvalues -- 3.10164 3.11626 3.12836 3.15418 3.15757 Alpha virt. eigenvalues -- 3.18286 3.19798 3.20576 3.22712 3.24796 Alpha virt. eigenvalues -- 3.27979 3.29545 3.30394 3.32150 3.32615 Alpha virt. eigenvalues -- 3.35364 3.35625 3.36359 3.36729 3.37638 Alpha virt. eigenvalues -- 3.39263 3.40495 3.43404 3.45461 3.47011 Alpha virt. eigenvalues -- 3.48128 3.48870 3.49451 3.51001 3.52312 Alpha virt. eigenvalues -- 3.54674 3.55763 3.56028 3.56204 3.58042 Alpha virt. eigenvalues -- 3.59957 3.61301 3.62139 3.63654 3.64288 Alpha virt. eigenvalues -- 3.64756 3.66600 3.69051 3.69389 3.70458 Alpha virt. eigenvalues -- 3.73752 3.74047 3.76144 3.78461 3.79109 Alpha virt. eigenvalues -- 3.81351 3.84137 3.85384 3.87186 3.91847 Alpha virt. eigenvalues -- 3.96074 3.97939 4.00790 4.01595 4.03878 Alpha virt. eigenvalues -- 4.08954 4.10654 4.13551 4.15658 4.17298 Alpha virt. eigenvalues -- 4.19755 4.20891 4.24975 4.28512 4.31810 Alpha virt. eigenvalues -- 4.47800 4.50215 4.57320 4.67445 4.75478 Alpha virt. eigenvalues -- 4.79313 4.99114 5.04683 5.05206 5.07939 Alpha virt. eigenvalues -- 5.27303 5.38408 5.44858 5.61004 5.86837 Alpha virt. eigenvalues -- 6.01754 6.06315 6.82229 6.84100 6.91389 Alpha virt. eigenvalues -- 6.94199 6.98576 7.02611 7.03154 7.06436 Alpha virt. eigenvalues -- 7.07356 7.26545 7.28076 7.30250 7.35904 Alpha virt. eigenvalues -- 7.45407 7.51958 23.72185 23.88555 23.98429 Alpha virt. eigenvalues -- 23.99578 24.01615 24.06052 24.09070 24.14253 Alpha virt. eigenvalues -- 24.16306 24.20821 24.27193 49.98973 50.04421 Alpha virt. eigenvalues -- 50.05779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.813649 0.229768 -0.065640 0.049311 0.028039 -0.000050 2 O 0.229768 8.591741 0.338712 -0.592532 -0.031368 -0.049245 3 C -0.065640 0.338712 7.362456 -0.167096 -0.927348 -0.668903 4 C 0.049311 -0.592532 -0.167096 7.986932 0.458329 -0.713841 5 C 0.028039 -0.031368 -0.927348 0.458329 7.143538 1.067067 6 C -0.000050 -0.049245 -0.668903 -0.713841 1.067067 6.539440 7 C -0.039478 0.008667 -0.415517 -0.297964 -0.642411 0.008309 8 C -0.114808 0.193214 0.782413 -1.514884 -0.434662 -0.161901 9 H -0.006680 -0.009594 -0.184892 -0.041137 -0.013861 0.062939 10 H 0.000534 -0.000552 0.005594 -0.011954 0.023361 0.002032 11 C -0.005142 -0.013819 -0.252546 0.266566 -0.751336 -0.202956 12 C -0.001599 -0.002017 -0.028224 0.199489 -0.230284 -0.643818 13 C -0.000183 -0.000621 0.000077 -0.007002 -0.075526 -0.216006 14 C 0.000036 -0.000038 0.001860 -0.010176 -0.006862 -0.003811 15 H -0.000000 0.000000 -0.000019 0.000016 -0.000182 -0.000574 16 H -0.000000 -0.000000 -0.000030 0.000040 0.000178 -0.000761 17 H -0.000000 -0.000000 -0.000030 0.000040 0.000178 -0.000761 18 O 0.000269 0.000025 0.008626 -0.021281 0.006152 0.131719 19 H 0.000005 0.000000 0.000514 -0.005577 -0.003572 0.074155 20 H -0.000037 -0.000013 -0.000555 0.041840 0.025407 -0.149306 21 H 0.000137 -0.000952 0.012019 0.014986 0.389493 -0.080049 22 O 0.001119 -0.011060 -0.060774 0.358440 -0.200282 -0.012482 23 H 0.001777 0.037398 -0.122131 0.059986 0.065736 0.009906 24 H 0.402683 -0.048051 0.009566 0.010779 0.002092 0.000116 25 H 0.419821 -0.040567 -0.018894 0.001631 -0.001402 0.001457 26 H 0.419821 -0.040567 -0.018894 0.001631 -0.001402 0.001457 7 8 9 10 11 12 1 C -0.039478 -0.114808 -0.006680 0.000534 -0.005142 -0.001599 2 O 0.008667 0.193214 -0.009594 -0.000552 -0.013819 -0.002017 3 C -0.415517 0.782413 -0.184892 0.005594 -0.252546 -0.028224 4 C -0.297964 -1.514884 -0.041137 -0.011954 0.266566 0.199489 5 C -0.642411 -0.434662 -0.013861 0.023361 -0.751336 -0.230284 6 C 0.008309 -0.161901 0.062939 0.002032 -0.202956 -0.643818 7 C 6.304388 0.853934 0.068313 0.379794 0.383894 0.168911 8 C 0.853934 6.536197 0.452291 -0.040374 -0.171441 -0.125677 9 H 0.068313 0.452291 0.579729 -0.004580 0.005067 0.001558 10 H 0.379794 -0.040374 -0.004580 0.510811 -0.017622 0.005000 11 C 0.383894 -0.171441 0.005067 -0.017622 5.911373 0.753697 12 C 0.168911 -0.125677 0.001558 0.005000 0.753697 5.472019 13 C 0.124148 0.010407 0.002210 -0.012883 -0.091416 0.479106 14 C -0.003153 0.016339 0.000309 0.003264 0.030310 -0.174973 15 H -0.000635 -0.000113 -0.000000 -0.000027 -0.002083 0.001620 16 H 0.000279 -0.000388 -0.000000 0.000026 0.004343 0.013294 17 H 0.000279 -0.000388 -0.000000 0.000026 0.004343 0.013294 18 O -0.104240 0.005821 0.000126 -0.006358 -0.040233 -0.099787 19 H -0.004176 0.003273 -0.000001 -0.000284 0.006668 0.314254 20 H -0.027492 -0.010443 0.000028 -0.000073 0.391401 0.026326 21 H -0.003125 -0.002632 0.000118 -0.000468 -0.004103 0.008957 22 O -0.016404 0.012126 -0.000163 0.000256 -0.001647 0.000199 23 H -0.002445 -0.028157 -0.000098 -0.000007 -0.001238 -0.000076 24 H -0.002417 -0.005865 0.000160 0.000001 -0.000007 -0.000005 25 H 0.002788 0.009758 -0.001084 0.000035 0.000029 0.000019 26 H 0.002788 0.009758 -0.001084 0.000035 0.000029 0.000019 13 14 15 16 17 18 1 C -0.000183 0.000036 -0.000000 -0.000000 -0.000000 0.000269 2 O -0.000621 -0.000038 0.000000 -0.000000 -0.000000 0.000025 3 C 0.000077 0.001860 -0.000019 -0.000030 -0.000030 0.008626 4 C -0.007002 -0.010176 0.000016 0.000040 0.000040 -0.021281 5 C -0.075526 -0.006862 -0.000182 0.000178 0.000178 0.006152 6 C -0.216006 -0.003811 -0.000574 -0.000761 -0.000761 0.131719 7 C 0.124148 -0.003153 -0.000635 0.000279 0.000279 -0.104240 8 C 0.010407 0.016339 -0.000113 -0.000388 -0.000388 0.005821 9 H 0.002210 0.000309 -0.000000 -0.000000 -0.000000 0.000126 10 H -0.012883 0.003264 -0.000027 0.000026 0.000026 -0.006358 11 C -0.091416 0.030310 -0.002083 0.004343 0.004343 -0.040233 12 C 0.479106 -0.174973 0.001620 0.013294 0.013294 -0.099787 13 C 5.068188 0.086195 -0.064166 -0.036238 -0.036238 0.298396 14 C 0.086195 5.489462 0.449953 0.382512 0.382512 -0.016838 15 H -0.064166 0.449953 0.519606 -0.023788 -0.023788 0.002398 16 H -0.036238 0.382512 -0.023788 0.553278 -0.032242 0.003002 17 H -0.036238 0.382512 -0.023788 -0.032242 0.553278 0.003002 18 O 0.298396 -0.016838 0.002398 0.003002 0.003002 8.307065 19 H -0.072928 0.001640 0.000067 -0.000451 -0.000451 0.007612 20 H 0.013690 0.001079 0.000018 -0.000017 -0.000017 -0.000948 21 H -0.000311 -0.000075 0.000000 0.000000 0.000000 0.000053 22 O 0.000008 0.000038 -0.000000 0.000000 0.000000 -0.000005 23 H -0.000006 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 24 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 25 H -0.000003 0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 H -0.000003 0.000000 -0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000005 -0.000037 0.000137 0.001119 0.001777 0.402683 2 O 0.000000 -0.000013 -0.000952 -0.011060 0.037398 -0.048051 3 C 0.000514 -0.000555 0.012019 -0.060774 -0.122131 0.009566 4 C -0.005577 0.041840 0.014986 0.358440 0.059986 0.010779 5 C -0.003572 0.025407 0.389493 -0.200282 0.065736 0.002092 6 C 0.074155 -0.149306 -0.080049 -0.012482 0.009906 0.000116 7 C -0.004176 -0.027492 -0.003125 -0.016404 -0.002445 -0.002417 8 C 0.003273 -0.010443 -0.002632 0.012126 -0.028157 -0.005865 9 H -0.000001 0.000028 0.000118 -0.000163 -0.000098 0.000160 10 H -0.000284 -0.000073 -0.000468 0.000256 -0.000007 0.000001 11 C 0.006668 0.391401 -0.004103 -0.001647 -0.001238 -0.000007 12 C 0.314254 0.026326 0.008957 0.000199 -0.000076 -0.000005 13 C -0.072928 0.013690 -0.000311 0.000008 -0.000006 0.000000 14 C 0.001640 0.001079 -0.000075 0.000038 -0.000000 0.000000 15 H 0.000067 0.000018 0.000000 -0.000000 0.000000 -0.000000 16 H -0.000451 -0.000017 0.000000 0.000000 -0.000000 0.000000 17 H -0.000451 -0.000017 0.000000 0.000000 -0.000000 0.000000 18 O 0.007612 -0.000948 0.000053 -0.000005 -0.000000 -0.000000 19 H 0.613688 -0.017716 -0.000103 -0.000002 -0.000000 -0.000000 20 H -0.017716 0.610856 0.007965 -0.000122 0.000005 0.000000 21 H -0.000103 0.007965 0.565150 -0.001278 0.000118 -0.000001 22 O -0.000002 -0.000122 -0.001278 8.142432 0.267290 0.000050 23 H -0.000000 0.000005 0.000118 0.267290 0.406141 0.000213 24 H -0.000000 0.000000 -0.000001 0.000050 0.000213 0.542480 25 H -0.000000 0.000000 -0.000003 0.000107 0.000016 -0.026472 26 H -0.000000 0.000000 -0.000003 0.000107 0.000016 -0.026472 25 26 1 C 0.419821 0.419821 2 O -0.040567 -0.040567 3 C -0.018894 -0.018894 4 C 0.001631 0.001631 5 C -0.001402 -0.001402 6 C 0.001457 0.001457 7 C 0.002788 0.002788 8 C 0.009758 0.009758 9 H -0.001084 -0.001084 10 H 0.000035 0.000035 11 C 0.000029 0.000029 12 C 0.000019 0.000019 13 C -0.000003 -0.000003 14 C 0.000000 0.000000 15 H -0.000000 -0.000000 16 H -0.000000 0.000000 17 H 0.000000 -0.000000 18 O -0.000000 -0.000000 19 H -0.000000 -0.000000 20 H 0.000000 0.000000 21 H -0.000003 -0.000003 22 O 0.000107 0.000107 23 H 0.000016 0.000016 24 H -0.026472 -0.026472 25 H 0.556363 -0.045901 26 H -0.045901 0.556363 Mulliken charges: 1 1 C -0.133353 2 O -0.558529 3 C 0.409654 4 C -0.066572 5 C 0.110925 6 C 1.005867 7 C -0.747036 8 C -0.273796 9 H 0.090324 10 H 0.164412 11 C -0.202131 12 C -0.151301 13 C 0.531103 14 C -0.629582 15 H 0.141698 16 H 0.136962 17 H 0.136962 18 O -0.484576 19 H 0.083385 20 H 0.088123 21 H 0.094106 22 O -0.477952 23 H 0.305556 24 H 0.141150 25 H 0.142300 26 H 0.142300 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.292397 2 O -0.558529 3 C 0.409654 4 C -0.066572 5 C 0.205031 6 C 1.005867 7 C -0.582624 8 C -0.183472 11 C -0.114008 12 C -0.067916 13 C 0.531103 14 C -0.213959 18 O -0.484576 22 O -0.172396 Electronic spatial extent (au): = 3976.7748 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6144 Y= -0.0150 Z= 0.0000 Tot= 1.6145 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.6319 YY= -87.4775 ZZ= -85.8961 XY= -11.5204 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.7032 YY= -10.1423 ZZ= -8.5609 XY= -11.5204 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.3026 YYY= -1.7784 ZZZ= 0.0000 XYY= -15.9381 XXY= 14.9512 XXZ= 0.0000 XZZ= -5.6762 YZZ= 2.8915 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3493.4866 YYYY= -1089.5524 ZZZZ= -107.6858 XXXY= -322.8431 XXXZ= 0.0000 YYYX= -396.0754 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -836.1259 XXZZ= -712.1089 YYZZ= -195.2803 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -103.6123 N-N= 8.317537436125D+02 E-N=-3.186143171186D+03 KE= 6.496459448272D+02 Symmetry A' KE= 6.239335107752D+02 Symmetry A" KE= 2.571243405196D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C11H12O3\ESSELMAN\18-May- 2025\0\\#N B3LYP/6-311+G(2d,p) NMR\\C11H12O3 vanillin and acetone cis aldol condensation product\\0,1\C\O,1,1.424578389\C,2,1.366020408,1,11 8.4908386\C,3,1.405308731,2,114.2798446,1,180.,0\C,4,1.378021158,3,119 .6002903,2,180.,0\C,5,1.411591771,4,121.5017775,3,0.,0\C,6,1.402167599 ,5,118.0655828,4,0.,0\C,7,1.389928021,6,120.6164123,5,0.,0\H,8,1.08147 0353,7,119.0905179,6,180.,0\H,7,1.078707253,8,120.0903028,3,180.,0\C,6 ,1.456315874,7,125.9429309,8,180.,0\C,11,1.356348278,6,136.2251049,7,0 .,0\C,12,1.473310336,11,132.711773,6,0.,0\C,13,1.519871276,12,114.6412 426,11,180.,0\H,14,1.087912962,13,109.612264,12,180.,0\H,14,1.09393540 5,13,110.4500124,12,-59.09779249,0\H,14,1.093935405,13,110.4500124,12, 59.09779249,0\O,13,1.221866959,14,119.9091953,15,0.,0\H,12,1.085870594 ,11,114.346698,6,180.,0\H,11,1.088045954,6,111.2068433,7,180.,0\H,5,1. 083602994,6,120.4985923,7,180.,0\O,4,1.364239121,5,119.9518189,6,180., 0\H,22,0.967113037,4,108.0073723,5,180.,0\H,1,1.087485439,2,105.942378 4,3,180.,0\H,1,1.09291498,2,110.9485555,3,-61.13044598,0\H,1,1.0929149 8,2,110.9485555,3,61.13044598,0\\Version=ES64L-G16RevC.01\State=1-A'\H F=-652.2417315\RMSD=4.986e-09\Dipole=-0.5743002,0.,-0.2713855\Quadrupo le=3.118145,-6.3648247,3.2466797,0.,13.7237101,0.\PG=CS [SG(C11H8O3),X (H4)]\\@ The archive entry for this job was punched. IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST" Job cpu time: 0 days 0 hours 30 minutes 41.2 seconds. Elapsed time: 0 days 0 hours 2 minutes 2.2 seconds. File lengths (MBytes): RWF= 118 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Sun May 18 07:36:55 2025.