Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262027/Gau-182888.inp" -scrdir="/scratch/webmo-1704971/262027/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 182890. 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). 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 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 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 1.42372 B2 1.36728 B3 1.40381 B4 1.38181 B5 1.40468 B6 1.40002 B7 1.38873 B8 1.08136 B9 1.08203 B10 1.45724 B11 1.34273 B12 1.48133 B13 1.51581 B14 1.08805 B15 1.09427 B16 1.09427 B17 1.21869 B18 1.0848 B19 1.0872 B20 1.0834 B21 1.36189 B22 0.96727 B23 1.08746 B24 1.09319 B25 1.09319 A1 118.52209 A2 114.33333 A3 119.76537 A4 121.19466 A5 118.26335 A6 120.9658 A7 119.53415 A8 118.71821 A9 123.41275 A10 128.26276 A11 121.19813 A12 116.1549 A13 109.9603 A14 110.24332 A15 110.24332 A16 121.19873 A17 121.69107 A18 115.89165 A19 120.43254 A20 119.78827 A21 108.15917 A22 105.96165 A23 110.98942 A24 110.98942 D1 180. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 0. D10 180. D11 180. D12 180. D13 -58.95844 D14 58.95844 D15 0. D16 0. D17 180. D18 180. D19 180. D20 180. D21 180. D22 -61.17507 D23 61.17507 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 1.423723 3 6 0 1.201338 0.000000 2.076596 4 6 0 1.098801 0.000000 3.476653 5 6 0 2.244994 0.000000 4.248436 6 6 0 3.519606 0.000000 3.658099 7 6 0 3.602932 0.000000 2.260560 8 6 0 2.456767 0.000000 1.476412 9 1 0 2.548077 0.000000 0.398910 10 1 0 4.567850 0.000000 1.770947 11 6 0 4.686087 0.000000 4.531529 12 6 0 5.983594 0.000000 4.185989 13 6 0 7.051158 0.000000 5.212954 14 6 0 8.475956 0.000000 4.695620 15 1 0 9.174114 0.000000 5.530138 16 1 0 8.651162 -0.879650 4.068771 17 1 0 8.651162 0.879650 4.068771 18 8 0 6.813546 0.000000 6.408255 19 1 0 6.296749 0.000000 3.147373 20 1 0 4.479883 0.000000 5.598993 21 1 0 2.139624 0.000000 5.326699 22 8 0 -0.122563 0.000000 4.079164 23 1 0 -0.799529 0.000000 3.388273 24 1 0 -1.045534 0.000000 -0.299045 25 1 0 0.492092 0.894191 -0.391576 26 1 0 0.492092 -0.894191 -0.391576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423723 0.000000 3 C 2.399055 1.367281 0.000000 4 C 3.646159 2.328494 1.403806 0.000000 5 C 4.805123 3.608185 2.409586 1.381813 0.000000 6 C 5.076349 4.168940 2.806335 2.427596 1.404683 7 C 4.253381 3.698840 2.408630 2.783803 2.407415 8 C 2.866269 2.457332 1.391518 2.417651 2.780101 9 H 2.579113 2.746440 2.151356 3.401896 3.861438 10 H 4.899134 4.581029 3.380359 3.865713 3.396117 11 C 6.518755 5.622977 4.262648 3.739169 2.457453 12 C 7.302458 6.590410 5.226806 4.936027 3.739121 13 C 8.768906 8.004817 6.637554 6.200427 4.901990 14 C 9.689720 9.085546 7.731710 7.477185 6.246988 15 H 10.711992 10.051219 8.688618 8.332315 7.046663 16 H 9.600588 9.089151 7.761599 7.626438 6.468775 17 H 9.600588 9.089151 7.761599 7.626438 6.468775 18 O 9.353617 8.442154 7.089439 6.422819 5.053364 19 H 7.039532 6.528401 5.206705 5.208368 4.198697 20 H 7.170640 6.123907 4.812082 3.991998 2.611271 21 H 5.740358 4.450979 3.382831 2.122730 1.083400 22 O 4.081005 2.658268 2.400623 1.361892 2.373600 23 H 3.481328 2.121015 2.392481 1.900386 3.163701 24 H 1.087460 2.015209 3.269878 4.342126 5.613123 25 H 1.093190 2.082557 2.719279 4.016325 5.040035 26 H 1.093190 2.082557 2.719279 4.016325 5.040035 6 7 8 9 10 6 C 0.000000 7 C 1.400021 0.000000 8 C 2.426806 1.388734 0.000000 9 H 3.400909 2.139734 1.081364 0.000000 10 H 2.158740 1.082029 2.131531 2.441715 0.000000 11 C 1.457243 2.516053 3.782011 4.652916 2.763112 12 C 2.519901 3.061834 4.447507 5.113193 2.799421 13 C 3.858683 4.539481 5.922008 6.591871 4.244317 14 C 5.063778 5.447557 6.825975 7.321303 4.881291 15 H 5.956340 6.459737 7.845727 8.380564 5.945517 16 H 5.222576 5.433970 6.772344 7.175605 4.767306 17 H 5.222576 5.433970 6.772344 7.175605 4.767306 18 O 4.291084 5.245133 6.580623 7.369291 5.152453 19 H 2.823715 2.836034 4.187789 4.648290 2.209896 20 H 2.165456 3.451692 4.592241 5.547318 3.829056 21 H 2.165312 3.397423 3.863326 4.944688 4.305770 22 O 3.666427 4.145677 3.664323 4.547151 5.227604 23 H 4.327556 4.544602 3.776067 4.488068 5.605757 24 H 6.041481 5.306582 3.926621 3.660762 5.982888 25 H 5.134714 4.184582 2.854628 2.377292 4.699775 26 H 5.134714 4.184582 2.854628 2.377292 4.699775 11 12 13 14 15 11 C 0.000000 12 C 1.342729 0.000000 13 C 2.461280 1.481334 0.000000 14 C 3.793420 2.543933 1.515811 0.000000 15 H 4.597782 3.462102 2.146519 1.088045 0.000000 16 H 4.087756 2.811307 2.154751 1.094268 1.784056 17 H 4.087756 2.811307 2.154751 1.094268 1.784056 18 O 2.836932 2.372190 1.218689 2.386781 2.518604 19 H 2.123704 1.084800 2.199035 2.673202 3.735879 20 H 1.087198 2.063425 2.600092 4.096911 4.694735 21 H 2.667727 4.009653 4.912851 6.367681 7.037430 22 O 4.829880 6.107091 7.262764 8.620588 9.409225 23 H 5.603483 6.829869 8.059947 9.367165 10.201036 24 H 7.495726 8.338115 9.794822 10.751997 11.765227 25 H 6.528869 7.204878 8.673619 9.509007 10.547216 26 H 6.528869 7.204878 8.673619 9.509007 10.547216 16 17 18 19 20 16 H 0.000000 17 H 1.759300 0.000000 18 O 3.102225 3.102225 0.000000 19 H 2.676942 2.676942 3.301580 0.000000 20 H 4.529341 4.529341 2.469998 3.051465 0.000000 21 H 6.690014 6.690014 4.797427 4.693735 2.356047 22 O 8.817717 8.817717 7.316712 6.486586 4.846895 23 H 9.515904 9.515904 8.190190 7.100367 5.723590 24 H 10.671340 10.671340 10.332135 8.110913 8.081898 25 H 9.466341 9.298673 9.327275 6.856951 7.251825 26 H 9.298673 9.466341 9.327275 6.856951 7.251825 21 22 23 24 25 21 H 0.000000 22 O 2.583376 0.000000 23 H 3.520812 0.967272 0.000000 24 H 6.464845 4.474437 3.695515 0.000000 25 H 6.017691 4.600532 4.093302 1.781133 0.000000 26 H 6.017691 4.600532 4.093302 1.781133 1.788382 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 -1.197157 -4.584919 -0.000000 2 8 0 -1.914479 -3.355108 -0.000000 3 6 0 -1.205703 -2.185879 -0.000000 4 6 0 -1.999673 -1.028173 0.000000 5 6 0 -1.398442 0.215986 0.000000 6 6 0 0.000000 0.348247 0.000000 7 6 0 0.776106 -0.816965 -0.000000 8 6 0 0.181130 -2.071790 -0.000000 9 1 0 0.802886 -2.956531 -0.000000 10 1 0 1.856286 -0.753732 -0.000000 11 6 0 0.567542 1.690429 0.000000 12 6 0 1.862422 2.045682 -0.000000 13 6 0 2.267164 3.470650 0.000000 14 6 0 3.758555 3.741640 -0.000000 15 1 0 3.941165 4.814252 -0.000000 16 1 0 4.225727 3.288442 0.879650 17 1 0 4.225727 3.288442 -0.879650 18 8 0 1.459681 4.383434 0.000000 19 1 0 2.656218 1.306304 -0.000000 20 1 0 -0.148403 2.508612 0.000000 21 1 0 -2.032727 1.094300 0.000000 22 8 0 -3.358253 -1.123089 0.000000 23 1 0 -3.594921 -2.060960 0.000000 24 1 0 -1.949620 -5.370011 -0.000000 25 1 0 -0.574798 -4.675229 -0.894191 26 1 0 -0.574798 -4.675229 0.894191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531820 0.2625581 0.2321201 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 816.2215301473 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= 1.39D-06 NBF= 318 132 NBsUse= 447 1.00D-06 EigRej= 9.94D-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) = -652.248610901 A.U. after 14 cycles NFock= 14 Conv=0.55D-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 0.15873698D+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= 2.96D+02 5.05D+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= 5.98D-01 1.66D-01. 3 vectors produced by pass 2 Test12= 6.73D-13 3.33D-08 XBig12= 2.02D-03 2.21D-02. 3 vectors produced by pass 3 Test12= 6.73D-13 3.33D-08 XBig12= 8.21D-06 1.05D-03. 3 vectors produced by pass 4 Test12= 6.73D-13 3.33D-08 XBig12= 2.82D-08 8.69D-05. 3 vectors produced by pass 5 Test12= 6.73D-13 3.33D-08 XBig12= 1.41D-10 4.91D-06. 3 vectors produced by pass 6 Test12= 6.73D-13 3.33D-08 XBig12= 5.83D-13 3.08D-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 = 126.9259 Anisotropy = 76.1612 XX= 113.2555 YX= -30.5505 ZX= -0.0000 XY= -34.5387 YY= 161.2650 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 106.2573 Eigenvalues: 96.8204 106.2573 177.7001 2 O Isotropic = 237.9350 Anisotropy = 100.9807 XX= 215.0232 YX= 73.3665 ZX= -0.0000 XY= 33.9009 YY= 193.5263 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 305.2555 Eigenvalues: 149.5747 258.9749 305.2555 3 C Isotropic = 28.9986 Anisotropy = 121.5653 XX= 5.5017 YX= -20.5429 ZX= 0.0000 XY= -0.7499 YY= -28.5481 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 110.0421 Eigenvalues: -31.6028 8.5565 110.0421 4 C Isotropic = 29.4619 Anisotropy = 129.2594 XX= -39.7817 YX= 8.8053 ZX= -0.0000 XY= -3.4600 YY= 12.5326 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 115.6348 Eigenvalues: -39.9178 12.6687 115.6348 5 C Isotropic = 58.0012 Anisotropy = 135.0012 XX= 16.5336 YX= 35.7406 ZX= -0.0000 XY= 29.7712 YY= 9.4681 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 148.0020 Eigenvalues: -19.9451 45.9467 148.0020 6 C Isotropic = 48.4423 Anisotropy = 182.8229 XX= -0.2216 YX= -24.0549 ZX= -0.0000 XY= -25.1578 YY= -24.7758 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 170.3242 Eigenvalues: -39.9978 15.0004 170.3242 7 C Isotropic = 62.8871 Anisotropy = 165.4437 XX= -36.8996 YX= -6.7502 ZX= -0.0000 XY= -8.7711 YY= 52.3780 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 173.1828 Eigenvalues: -37.5692 53.0476 173.1828 8 C Isotropic = 71.1390 Anisotropy = 154.6607 XX= 26.8300 YX= 27.4528 ZX= -0.0000 XY= 45.4971 YY= 12.3409 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 174.2462 Eigenvalues: -17.6020 56.7729 174.2462 9 H Isotropic = 25.0751 Anisotropy = 7.8571 XX= 27.8189 YX= 2.7151 ZX= -0.0000 XY= 3.4791 YY= 26.4677 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.9388 Eigenvalues: 20.9388 23.9733 30.3132 10 H Isotropic = 24.3439 Anisotropy = 7.7909 XX= 23.9239 YX= 1.9657 ZX= -0.0000 XY= 0.6118 YY= 29.2420 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 19.8659 Eigenvalues: 19.8659 23.6280 29.5378 11 C Isotropic = 33.7644 Anisotropy = 168.3315 XX= 14.1803 YX= 20.8588 ZX= -0.0000 XY= 37.9197 YY= -58.8724 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 145.9854 Eigenvalues: -69.2278 24.5357 145.9854 12 C Isotropic = 59.8753 Anisotropy = 123.9535 XX= 58.6546 YX= 32.7195 ZX= -0.0000 XY= 43.7419 YY= -21.5396 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 142.5110 Eigenvalues: -36.8444 73.9593 142.5110 13 C Isotropic = -16.5163 Anisotropy = 172.8534 XX= -73.1097 YX= -28.2098 ZX= -0.0000 XY= -25.3950 YY= -75.1585 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 98.7193 Eigenvalues: -100.9561 -47.3122 98.7193 14 C Isotropic = 150.8821 Anisotropy = 54.8183 XX= 178.7994 YX= 25.2346 ZX= 0.0000 XY= 13.4261 YY= 144.1207 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 129.7262 Eigenvalues: 129.7262 135.4925 187.4276 15 H Isotropic = 29.9814 Anisotropy = 6.0317 XX= 29.8169 YX= 4.0736 ZX= 0.0000 XY= -0.3605 YY= 33.1791 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 26.9483 Eigenvalues: 26.9483 28.9934 34.0025 16 H Isotropic = 29.6346 Anisotropy = 4.1379 XX= 29.8867 YX= -0.6450 ZX= 2.2968 XY= 1.2117 YY= 29.4368 ZY= -0.5489 XZ= 2.8739 YZ= -1.3433 ZZ= 29.5803 Eigenvalues: 26.8393 29.6712 32.3932 17 H Isotropic = 29.6346 Anisotropy = 4.1379 XX= 29.8867 YX= -0.6450 ZX= -2.2968 XY= 1.2117 YY= 29.4368 ZY= 0.5489 XZ= -2.8739 YZ= 1.3433 ZZ= 29.5803 Eigenvalues: 26.8393 29.6712 32.3932 18 O Isotropic = -268.3028 Anisotropy = 944.1998 XX= -513.0815 YX= 191.0046 ZX= -0.0000 XY= 238.7246 YY= -652.9907 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 361.1637 Eigenvalues: -809.0017 -357.0705 361.1637 19 H Isotropic = 25.0153 Anisotropy = 9.8302 XX= 27.3424 YX= 4.7307 ZX= -0.0000 XY= 5.5786 YY= 25.2819 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 22.4215 Eigenvalues: 21.0556 22.4215 31.5687 20 H Isotropic = 23.9633 Anisotropy = 7.6519 XX= 26.2669 YX= 3.4374 ZX= -0.0000 XY= 3.7979 YY= 24.3867 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 21.2364 Eigenvalues: 21.2364 21.5890 29.0646 21 H Isotropic = 24.6361 Anisotropy = 7.1303 XX= 26.8354 YX= 3.1014 ZX= -0.0000 XY= 2.7598 YY= 26.0274 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 21.0457 Eigenvalues: 21.0457 23.4731 29.3897 22 O Isotropic = 228.0417 Anisotropy = 95.2767 XX= 223.0068 YX= -10.6835 ZX= -0.0000 XY= 6.9270 YY= 169.5588 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 291.5595 Eigenvalues: 169.4929 223.0727 291.5595 23 H Isotropic = 26.8515 Anisotropy = 12.8137 XX= 29.0623 YX= 2.1237 ZX= -0.0000 XY= 0.5114 YY= 35.1198 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 16.3724 Eigenvalues: 16.3724 28.7882 35.3940 24 H Isotropic = 27.8433 Anisotropy = 8.1268 XX= 26.8545 YX= -0.1908 ZX= 0.0000 XY= 2.0327 YY= 33.1287 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 23.5467 Eigenvalues: 23.5467 26.7221 33.2611 25 H Isotropic = 28.1408 Anisotropy = 8.2646 XX= 27.7753 YX= -1.4465 ZX= -2.3783 XY= -3.4738 YY= 29.6955 ZY= 3.4345 XZ= -1.8780 YZ= 3.1111 ZZ= 26.9516 Eigenvalues: 24.6735 26.0984 33.6505 26 H Isotropic = 28.1408 Anisotropy = 8.2646 XX= 27.7753 YX= -1.4465 ZX= 2.3783 XY= -3.4738 YY= 29.6955 ZY= -3.4345 XZ= 1.8780 YZ= -3.1111 ZZ= 26.9516 Eigenvalues: 24.6735 26.0984 33.6505 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 -- -19.18508 -19.16291 -19.09977 -10.25300 -10.25165 Alpha occ. eigenvalues -- -10.24721 -10.24529 -10.19394 -10.19319 -10.19210 Alpha occ. eigenvalues -- -10.18606 -10.18361 -10.17429 -10.16867 -1.10257 Alpha occ. eigenvalues -- -1.06841 -1.03294 -0.87620 -0.81160 -0.77147 Alpha occ. eigenvalues -- -0.76574 -0.74421 -0.71394 -0.64760 -0.62974 Alpha occ. eigenvalues -- -0.60626 -0.56474 -0.54362 -0.53183 -0.50269 Alpha occ. eigenvalues -- -0.49783 -0.48447 -0.46525 -0.46266 -0.44537 Alpha occ. eigenvalues -- -0.44081 -0.43441 -0.43096 -0.41181 -0.40565 Alpha occ. eigenvalues -- -0.38637 -0.38009 -0.37145 -0.36884 -0.36548 Alpha occ. eigenvalues -- -0.35579 -0.35343 -0.29383 -0.25315 -0.24943 Alpha occ. eigenvalues -- -0.22239 Alpha virt. eigenvalues -- -0.07604 -0.02094 -0.01029 -0.00358 0.00456 Alpha virt. eigenvalues -- 0.00491 0.02117 0.02810 0.03388 0.03723 Alpha virt. eigenvalues -- 0.04408 0.04743 0.05292 0.05857 0.06210 Alpha virt. eigenvalues -- 0.06766 0.07363 0.07614 0.07921 0.08829 Alpha virt. eigenvalues -- 0.09910 0.10042 0.10593 0.11455 0.11618 Alpha virt. eigenvalues -- 0.11881 0.11931 0.13007 0.13692 0.13708 Alpha virt. eigenvalues -- 0.13845 0.14894 0.15668 0.15999 0.16518 Alpha virt. eigenvalues -- 0.16557 0.16879 0.17311 0.17962 0.19098 Alpha virt. eigenvalues -- 0.19187 0.19195 0.19445 0.19780 0.20373 Alpha virt. eigenvalues -- 0.20570 0.20991 0.21466 0.22203 0.22778 Alpha virt. eigenvalues -- 0.23023 0.23463 0.23889 0.24516 0.25142 Alpha virt. eigenvalues -- 0.25974 0.26444 0.27455 0.27855 0.28200 Alpha virt. eigenvalues -- 0.28790 0.29766 0.30027 0.30475 0.30618 Alpha virt. eigenvalues -- 0.31294 0.31471 0.32101 0.32793 0.33890 Alpha virt. eigenvalues -- 0.34935 0.35602 0.35970 0.36725 0.37720 Alpha virt. eigenvalues -- 0.39352 0.40731 0.40885 0.41132 0.41754 Alpha virt. eigenvalues -- 0.42473 0.43462 0.45372 0.47352 0.47502 Alpha virt. eigenvalues -- 0.48187 0.49046 0.49800 0.50932 0.51500 Alpha virt. eigenvalues -- 0.52219 0.52481 0.52643 0.52882 0.53123 Alpha virt. eigenvalues -- 0.54373 0.54928 0.55817 0.56094 0.57384 Alpha virt. eigenvalues -- 0.57547 0.57983 0.58799 0.59148 0.60111 Alpha virt. eigenvalues -- 0.60116 0.61403 0.62749 0.62829 0.63765 Alpha virt. eigenvalues -- 0.65356 0.65470 0.66689 0.66996 0.67548 Alpha virt. eigenvalues -- 0.68346 0.68733 0.68853 0.70231 0.71604 Alpha virt. eigenvalues -- 0.71728 0.72045 0.73193 0.73621 0.76405 Alpha virt. eigenvalues -- 0.76661 0.77573 0.78050 0.78750 0.78761 Alpha virt. eigenvalues -- 0.80009 0.80750 0.81538 0.82090 0.83310 Alpha virt. eigenvalues -- 0.83692 0.85319 0.86194 0.87331 0.87971 Alpha virt. eigenvalues -- 0.88988 0.89441 0.90411 0.93385 0.95542 Alpha virt. eigenvalues -- 0.96341 0.97242 0.97543 0.98370 0.99628 Alpha virt. eigenvalues -- 1.01941 1.03564 1.04295 1.05975 1.06936 Alpha virt. eigenvalues -- 1.08482 1.08819 1.09199 1.11128 1.11256 Alpha virt. eigenvalues -- 1.11599 1.12560 1.12698 1.13737 1.15101 Alpha virt. eigenvalues -- 1.15281 1.16941 1.18290 1.20605 1.20764 Alpha virt. eigenvalues -- 1.21351 1.21966 1.22263 1.23831 1.25488 Alpha virt. eigenvalues -- 1.26147 1.27653 1.29852 1.30430 1.32673 Alpha virt. eigenvalues -- 1.33453 1.34594 1.35322 1.36258 1.37333 Alpha virt. eigenvalues -- 1.37796 1.38661 1.39198 1.41258 1.42030 Alpha virt. eigenvalues -- 1.43570 1.45107 1.50469 1.52145 1.53626 Alpha virt. eigenvalues -- 1.56060 1.57551 1.58947 1.60920 1.64549 Alpha virt. eigenvalues -- 1.64973 1.66209 1.67896 1.69152 1.70797 Alpha virt. eigenvalues -- 1.70846 1.71502 1.74448 1.74696 1.75811 Alpha virt. eigenvalues -- 1.76317 1.80069 1.80714 1.82644 1.85594 Alpha virt. eigenvalues -- 1.85774 1.86318 1.87357 1.90141 1.93398 Alpha virt. eigenvalues -- 1.96355 1.96756 1.99280 2.00779 2.04281 Alpha virt. eigenvalues -- 2.04682 2.07566 2.07787 2.10738 2.14608 Alpha virt. eigenvalues -- 2.16718 2.19959 2.20317 2.21021 2.24061 Alpha virt. eigenvalues -- 2.24155 2.25473 2.28666 2.30167 2.34420 Alpha virt. eigenvalues -- 2.34836 2.35621 2.37094 2.37268 2.40039 Alpha virt. eigenvalues -- 2.44510 2.47753 2.50617 2.52210 2.55418 Alpha virt. eigenvalues -- 2.59925 2.61204 2.62687 2.62886 2.63181 Alpha virt. eigenvalues -- 2.63571 2.67357 2.68903 2.70081 2.71743 Alpha virt. eigenvalues -- 2.74276 2.74918 2.76703 2.79107 2.79951 Alpha virt. eigenvalues -- 2.81233 2.82252 2.84186 2.87086 2.89727 Alpha virt. eigenvalues -- 2.89886 2.90877 2.93303 2.93439 2.97135 Alpha virt. eigenvalues -- 2.98353 3.03535 3.06265 3.07230 3.08114 Alpha virt. eigenvalues -- 3.08798 3.11018 3.12215 3.15188 3.15262 Alpha virt. eigenvalues -- 3.17632 3.19303 3.20042 3.21644 3.25123 Alpha virt. eigenvalues -- 3.27087 3.27329 3.29281 3.30766 3.31833 Alpha virt. eigenvalues -- 3.32556 3.35373 3.35619 3.35887 3.36823 Alpha virt. eigenvalues -- 3.38335 3.39617 3.41053 3.44539 3.45815 Alpha virt. eigenvalues -- 3.46639 3.47310 3.48232 3.50662 3.50763 Alpha virt. eigenvalues -- 3.51482 3.53413 3.55459 3.57027 3.57662 Alpha virt. eigenvalues -- 3.59029 3.60682 3.60896 3.61638 3.63056 Alpha virt. eigenvalues -- 3.63209 3.66630 3.67882 3.69633 3.70488 Alpha virt. eigenvalues -- 3.72285 3.73213 3.76467 3.77832 3.78010 Alpha virt. eigenvalues -- 3.80685 3.83581 3.85193 3.89023 3.91494 Alpha virt. eigenvalues -- 3.94708 3.96082 3.99085 4.00981 4.05554 Alpha virt. eigenvalues -- 4.07742 4.11702 4.13965 4.15114 4.17905 Alpha virt. eigenvalues -- 4.19719 4.20909 4.24792 4.28077 4.29439 Alpha virt. eigenvalues -- 4.46664 4.49781 4.55843 4.67227 4.75850 Alpha virt. eigenvalues -- 4.79818 4.98681 5.04205 5.08270 5.10702 Alpha virt. eigenvalues -- 5.27043 5.37040 5.44442 5.60386 5.86342 Alpha virt. eigenvalues -- 6.01607 6.04504 6.82620 6.83675 6.88336 Alpha virt. eigenvalues -- 6.90960 6.98168 7.02119 7.02739 7.06662 Alpha virt. eigenvalues -- 7.06999 7.25210 7.29646 7.29890 7.35366 Alpha virt. eigenvalues -- 7.44858 7.51463 23.71061 23.88057 23.96307 Alpha virt. eigenvalues -- 23.98753 24.02126 24.04794 24.07931 24.11264 Alpha virt. eigenvalues -- 24.14887 24.21542 24.24603 49.98631 50.04310 Alpha virt. eigenvalues -- 50.05268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.804560 0.232254 -0.068688 0.049169 0.021700 -0.004961 2 O 0.232254 8.586293 0.407857 -0.663759 0.005484 -0.072156 3 C -0.068688 0.407857 7.841809 -1.593522 0.245306 -0.911446 4 C 0.049169 -0.663759 -1.593522 9.344169 -0.953201 0.231839 5 C 0.021700 0.005484 0.245306 -0.953201 9.452373 0.669201 6 C -0.004961 -0.072156 -0.911446 0.231839 0.669201 5.967554 7 C -0.028694 0.025951 -0.676906 0.087934 -1.404230 0.240664 8 C -0.107902 0.162441 0.994991 -1.555146 -0.303181 -0.325047 9 H -0.004370 -0.010021 -0.157627 -0.045742 -0.007519 0.054511 10 H 0.000707 -0.000588 0.019483 -0.023356 0.046166 -0.003149 11 C -0.002804 -0.007741 -0.286954 0.513796 -1.146608 0.251739 12 C -0.002179 -0.002976 -0.177537 0.357381 -1.023493 -0.703411 13 C 0.000012 -0.000011 0.004655 -0.048289 -0.035822 -0.032293 14 C 0.000003 -0.000012 0.002323 -0.003495 0.017294 0.022538 15 H -0.000000 0.000000 -0.000005 0.000002 -0.000024 0.000167 16 H 0.000000 0.000000 0.000006 0.000002 0.000732 0.004397 17 H 0.000000 0.000000 0.000006 0.000002 0.000732 0.004397 18 O 0.000001 -0.000000 0.001669 -0.004012 0.037385 0.061489 19 H -0.000004 -0.000005 0.001917 0.000133 -0.002346 -0.006680 20 H -0.000018 -0.000013 0.002771 0.012544 0.005966 -0.078500 21 H 0.000160 -0.000927 0.019745 -0.005745 0.409394 -0.073124 22 O 0.002416 -0.007722 0.026771 0.253056 -0.107138 -0.084552 23 H 0.001007 0.035331 -0.136159 0.083325 0.049750 0.018363 24 H 0.404383 -0.048190 0.011011 0.011883 0.002035 -0.000251 25 H 0.418232 -0.040298 -0.022091 0.002301 -0.001889 0.001382 26 H 0.418232 -0.040298 -0.022091 0.002301 -0.001889 0.001382 7 8 9 10 11 12 1 C -0.028694 -0.107902 -0.004370 0.000707 -0.002804 -0.002179 2 O 0.025951 0.162441 -0.010021 -0.000588 -0.007741 -0.002976 3 C -0.676906 0.994991 -0.157627 0.019483 -0.286954 -0.177537 4 C 0.087934 -1.555146 -0.045742 -0.023356 0.513796 0.357381 5 C -1.404230 -0.303181 -0.007519 0.046166 -1.146608 -1.023493 6 C 0.240664 -0.325047 0.054511 -0.003149 0.251739 -0.703411 7 C 6.437523 0.865667 0.050335 0.356288 0.416100 0.371973 8 C 0.865667 6.130631 0.448297 -0.037706 -0.016229 -0.051604 9 H 0.050335 0.448297 0.583829 -0.006654 0.003672 0.003749 10 H 0.356288 -0.037706 -0.006654 0.599087 -0.021470 -0.010637 11 C 0.416100 -0.016229 0.003672 -0.021470 5.350048 0.682074 12 C 0.371973 -0.051604 0.003749 -0.010637 0.682074 6.285314 13 C -0.005619 0.043669 -0.000057 -0.000151 -0.079463 0.245906 14 C 0.007474 -0.002516 0.000042 -0.000045 0.008250 -0.175558 15 H -0.000408 -0.000015 -0.000000 -0.000001 -0.001867 0.001125 16 H -0.001140 -0.000110 0.000000 -0.000010 0.006168 0.009934 17 H -0.001140 -0.000110 0.000000 -0.000010 0.006168 0.009934 18 O -0.004569 -0.000411 0.000001 0.000057 0.010463 -0.163824 19 H 0.036560 -0.001483 0.000064 0.002286 -0.029160 0.369886 20 H 0.007138 -0.005215 0.000022 -0.000196 0.415126 -0.008421 21 H 0.008499 -0.000539 0.000113 -0.000528 -0.020030 0.002304 22 O -0.029552 0.023139 -0.000138 0.000267 -0.004623 -0.002879 23 H -0.001431 -0.029139 -0.000107 -0.000008 -0.001310 0.000105 24 H -0.002419 -0.008953 0.000149 -0.000001 -0.000065 -0.000010 25 H 0.002508 0.013511 -0.000885 0.000046 0.000088 -0.000013 26 H 0.002508 0.013511 -0.000885 0.000046 0.000088 -0.000013 13 14 15 16 17 18 1 C 0.000012 0.000003 -0.000000 0.000000 0.000000 0.000001 2 O -0.000011 -0.000012 0.000000 0.000000 0.000000 -0.000000 3 C 0.004655 0.002323 -0.000005 0.000006 0.000006 0.001669 4 C -0.048289 -0.003495 0.000002 0.000002 0.000002 -0.004012 5 C -0.035822 0.017294 -0.000024 0.000732 0.000732 0.037385 6 C -0.032293 0.022538 0.000167 0.004397 0.004397 0.061489 7 C -0.005619 0.007474 -0.000408 -0.001140 -0.001140 -0.004569 8 C 0.043669 -0.002516 -0.000015 -0.000110 -0.000110 -0.000411 9 H -0.000057 0.000042 -0.000000 0.000000 0.000000 0.000001 10 H -0.000151 -0.000045 -0.000001 -0.000010 -0.000010 0.000057 11 C -0.079463 0.008250 -0.001867 0.006168 0.006168 0.010463 12 C 0.245906 -0.175558 0.001125 0.009934 0.009934 -0.163824 13 C 5.350816 0.028170 -0.065569 -0.037794 -0.037794 0.341466 14 C 0.028170 5.483447 0.448021 0.380247 0.380247 -0.049800 15 H -0.065569 0.448021 0.516542 -0.023265 -0.023265 0.004864 16 H -0.037794 0.380247 -0.023265 0.557522 -0.032681 0.001646 17 H -0.037794 0.380247 -0.023265 -0.032681 0.557522 0.001646 18 O 0.341466 -0.049800 0.004864 0.001646 0.001646 8.232103 19 H -0.086692 0.014528 -0.000099 0.000398 0.000398 0.005429 20 H -0.046553 0.005234 0.000006 -0.000030 -0.000030 0.011342 21 H -0.000852 0.000220 -0.000000 0.000000 0.000000 -0.000206 22 O -0.000060 0.000011 -0.000000 -0.000000 -0.000000 0.000005 23 H -0.000015 -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 -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000000 26 H -0.000001 0.000000 0.000000 -0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000004 -0.000018 0.000160 0.002416 0.001007 0.404383 2 O -0.000005 -0.000013 -0.000927 -0.007722 0.035331 -0.048190 3 C 0.001917 0.002771 0.019745 0.026771 -0.136159 0.011011 4 C 0.000133 0.012544 -0.005745 0.253056 0.083325 0.011883 5 C -0.002346 0.005966 0.409394 -0.107138 0.049750 0.002035 6 C -0.006680 -0.078500 -0.073124 -0.084552 0.018363 -0.000251 7 C 0.036560 0.007138 0.008499 -0.029552 -0.001431 -0.002419 8 C -0.001483 -0.005215 -0.000539 0.023139 -0.029139 -0.008953 9 H 0.000064 0.000022 0.000113 -0.000138 -0.000107 0.000149 10 H 0.002286 -0.000196 -0.000528 0.000267 -0.000008 -0.000001 11 C -0.029160 0.415126 -0.020030 -0.004623 -0.001310 -0.000065 12 C 0.369886 -0.008421 0.002304 -0.002879 0.000105 -0.000010 13 C -0.086692 -0.046553 -0.000852 -0.000060 -0.000015 -0.000000 14 C 0.014528 0.005234 0.000220 0.000011 -0.000000 -0.000000 15 H -0.000099 0.000006 -0.000000 -0.000000 -0.000000 0.000000 16 H 0.000398 -0.000030 0.000000 -0.000000 0.000000 0.000000 17 H 0.000398 -0.000030 0.000000 -0.000000 0.000000 0.000000 18 O 0.005429 0.011342 -0.000206 0.000005 -0.000000 -0.000000 19 H 0.611975 0.008516 0.000087 -0.000002 0.000000 -0.000000 20 H 0.008516 0.534385 0.007035 -0.000034 0.000001 0.000000 21 H 0.000087 0.007035 0.550089 -0.000157 0.000110 -0.000001 22 O -0.000002 -0.000034 -0.000157 8.134940 0.266171 0.000015 23 H 0.000000 0.000001 0.000110 0.266171 0.406462 0.000233 24 H -0.000000 0.000000 -0.000001 0.000015 0.000233 0.539796 25 H -0.000000 0.000000 -0.000003 0.000126 0.000012 -0.026286 26 H -0.000000 0.000000 -0.000003 0.000126 0.000012 -0.026286 25 26 1 C 0.418232 0.418232 2 O -0.040298 -0.040298 3 C -0.022091 -0.022091 4 C 0.002301 0.002301 5 C -0.001889 -0.001889 6 C 0.001382 0.001382 7 C 0.002508 0.002508 8 C 0.013511 0.013511 9 H -0.000885 -0.000885 10 H 0.000046 0.000046 11 C 0.000088 0.000088 12 C -0.000013 -0.000013 13 C -0.000001 -0.000001 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 0.000126 0.000126 23 H 0.000012 0.000012 24 H -0.026286 -0.026286 25 H 0.559548 -0.047141 26 H -0.047141 0.559548 Mulliken charges: 1 1 C -0.133214 2 O -0.560893 3 C 0.472709 4 C -0.053570 5 C 0.023820 6 C 0.765947 7 C -0.761014 8 C -0.250553 9 H 0.089224 10 H 0.080075 11 C -0.045458 12 C -0.017131 13 C 0.462342 14 C -0.566625 15 H 0.143790 16 H 0.133977 17 H 0.133977 18 O -0.486745 19 H 0.074293 20 H 0.128923 21 H 0.104357 22 O -0.470185 23 H 0.307287 24 H 0.142959 25 H 0.140853 26 H 0.140853 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.291451 2 O -0.560893 3 C 0.472709 4 C -0.053570 5 C 0.128177 6 C 0.765947 7 C -0.680939 8 C -0.161330 11 C 0.083465 12 C 0.057162 13 C 0.462342 14 C -0.154881 18 O -0.486745 22 O -0.162897 Electronic spatial extent (au): = 4478.3282 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5821 Y= -6.5335 Z= -0.0000 Tot= 6.7223 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.7900 YY= -82.3674 ZZ= -85.7706 XY= 4.0422 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5194 YY= -1.0581 ZZ= -4.4613 XY= 4.0422 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.6710 YYY= -200.8209 ZZZ= -0.0000 XYY= -34.6261 XXY= 5.4180 XXZ= -0.0000 XZZ= -3.2519 YZZ= -1.1350 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1943.7946 YYYY= -3845.4021 ZZZZ= -107.1113 XXXY= -823.7756 XXXZ= -0.0000 YYYX= -919.2914 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -827.7144 XXZZ= -358.6623 YYZZ= -646.8567 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -322.7859 N-N= 8.162215301473D+02 E-N=-3.154756416191D+03 KE= 6.496568362573D+02 Symmetry A' KE= 6.238965782750D+02 Symmetry A" KE= 2.576025798228D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\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 aldo l condensation product\\0,1\C\O,1,1.423722927\C,2,1.367281074,1,118.52 20882\C,3,1.403806351,2,114.33333,1,180.,0\C,4,1.381813245,3,119.76537 07,2,180.,0\C,5,1.404682526,4,121.1946586,3,0.,0\C,6,1.40002126,5,118. 2633487,4,0.,0\C,7,1.388734464,6,120.9658033,5,0.,0\H,8,1.081363565,7, 119.534151,6,180.,0\H,7,1.082029167,8,118.7182129,3,180.,0\C,6,1.45724 2754,7,123.4127526,8,180.,0\C,11,1.342728859,6,128.2627633,7,0.,0\C,12 ,1.48133382,11,121.1981265,6,180.,0\C,13,1.515810903,12,116.1548972,11 ,180.,0\H,14,1.088045456,13,109.9603025,12,180.,0\H,14,1.094267896,13, 110.2433183,12,-58.95843852,0\H,14,1.094267896,13,110.2433183,12,58.95 843852,0\O,13,1.218689225,14,121.1987308,15,0.,0\H,12,1.084799672,11,1 21.69107,6,0.,0\H,11,1.087197881,6,115.8916472,7,180.,0\H,5,1.08339960 3,6,120.4325399,7,180.,0\O,4,1.361891576,5,119.7882697,6,180.,0\H,22,0 .967271538,4,108.1591659,5,180.,0\H,1,1.087459629,2,105.9616481,3,180. ,0\H,1,1.093189904,2,110.9894245,3,-61.17506961,0\H,1,1.093189904,2,11 0.9894245,3,61.17506961,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-652 .2486109\RMSD=5.481e-09\Dipole=-0.7574065,0.,-2.5339879\Quadrupole=5.4 780229,-3.3168444,-2.1611784,0.,-0.6487521,0.\PG=CS [SG(C11H8O3),X(H4) ]\\@ The archive entry for this job was punched. ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 29 minutes 28.1 seconds. Elapsed time: 0 days 0 hours 1 minutes 57.4 seconds. File lengths (MBytes): RWF= 118 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Sun May 18 07:37:04 2025.