Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/198983/Gau-1555802.inp" -scrdir="/scratch/webmo-1704971/198983/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1555804. 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 24-Dec-2024 ****************************************** -------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2,172=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; ------------------------------------------- C16H12O2 1,4-diphenylbut-2-ene-1,4-dione Ci ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 C 9 B9 8 A8 5 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 H 17 B17 16 A16 15 D15 0 H 16 B18 15 A17 14 D16 0 H 15 B19 14 A18 13 D17 0 H 14 B20 13 A19 12 D18 0 H 13 B21 12 A20 17 D19 0 O 11 B22 10 A21 9 D20 0 H 10 B23 9 A22 8 D21 0 H 9 B24 8 A23 5 D22 0 O 8 B25 5 A24 6 D23 0 H 4 B26 5 A25 6 D24 0 H 3 B27 4 A26 5 D25 0 H 2 B28 1 A27 6 D26 0 H 1 B29 2 A28 3 D27 0 Variables: B1 1.39422 B2 1.39009 B3 1.39038 B4 1.39955 B5 1.38536 B6 1.08216 B7 1.49547 B8 1.49348 B9 1.33461 B10 1.49348 B11 1.49547 B12 1.40096 B13 1.38536 B14 1.39422 B15 1.39009 B16 1.39038 B17 1.08145 B18 1.08321 B19 1.08364 B20 1.08341 B21 1.08216 B22 1.22083 B23 1.08183 B24 1.08183 B25 1.22083 B26 1.08145 B27 1.08321 B28 1.08364 B29 1.08341 A1 119.94495 A2 120.0886 A3 120.41711 A4 120.02989 A5 121.10614 A6 117.85639 A7 119.06024 A8 121.09273 A9 121.09273 A10 119.06024 A11 117.85639 A12 120.58178 A13 120.02989 A14 119.94495 A15 120.0886 A16 118.79308 A17 120.14929 A18 120.05262 A19 119.94527 A20 118.31208 A21 120.30518 A22 118.48863 A23 120.41625 A24 120.63333 A25 120.78398 A26 119.7621 A27 120.05262 A28 120.02479 D1 -0.38282 D2 0.44502 D3 -0.07777 D4 -179.53149 D5 -179.47167 D6 -171.12802 D7 -172.87817 D8 180. D9 172.87817 D10 171.12802 D11 179.47167 D12 -0.47923 D13 0.07777 D14 0.38282 D15 -179.57324 D16 -179.65019 D17 -179.87701 D18 179.60622 D19 -179.5956 D20 -7.52694 D21 0.56014 D22 7.69272 D23 8.4655 D24 -179.15845 D25 -179.58785 D26 179.87701 D27 -179.99226 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 0.000000 0.000000 1.394221 3 6 0 1.204517 0.000000 2.088107 4 6 0 2.409015 -0.008038 1.393645 5 6 0 2.420059 -0.006803 -0.005857 6 6 0 1.199395 0.001628 -0.693306 7 1 0 1.219727 0.009232 -1.775252 8 6 0 3.677740 0.007690 -0.814844 9 6 0 4.986023 -0.201980 -0.125700 10 6 0 6.140428 -0.057976 -0.779769 11 6 0 7.448711 -0.267647 -0.090625 12 6 0 8.706392 -0.253154 -0.899613 13 6 0 9.927056 -0.261584 -0.212163 14 6 0 11.126451 -0.259956 -0.905470 15 6 0 11.126451 -0.259956 -2.299691 16 6 0 9.921934 -0.259956 -2.993576 17 6 0 8.717436 -0.251918 -2.299114 18 1 0 7.792786 -0.259141 -2.859925 19 1 0 9.918063 -0.265675 -4.076769 20 1 0 12.064414 -0.260697 -2.842373 21 1 0 12.064473 -0.260083 -0.363361 22 1 0 9.906724 -0.269188 0.869783 23 8 0 7.487972 -0.440693 1.117242 24 1 0 6.110320 0.224437 -1.823651 25 1 0 5.016131 -0.484394 0.918182 26 8 0 3.638478 0.180737 -2.022712 27 1 0 3.333665 -0.000816 1.954455 28 1 0 1.208388 0.005719 3.171299 29 1 0 -0.937964 0.000740 1.936904 30 1 0 -0.938022 0.000127 -0.542109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394221 0.000000 3 C 2.410612 1.390085 0.000000 4 C 2.783103 2.409029 1.390381 0.000000 5 C 2.420075 2.795881 2.421213 1.399546 0.000000 6 C 1.385361 2.407555 2.781418 2.412185 1.400956 7 H 2.153912 3.396083 3.863400 3.384762 2.138180 8 C 3.766935 4.290198 3.813662 2.547025 1.495471 9 C 4.991695 5.216453 4.386516 2.997831 2.576165 10 C 6.190013 6.514173 5.708879 4.318526 3.800356 11 C 7.454069 7.599980 6.618797 5.260132 5.036127 12 C 8.756406 9.007054 8.078904 6.706420 6.354327 13 C 9.932768 10.059589 9.024542 7.691803 7.514152 14 C 11.166260 11.364597 10.366960 9.019040 8.756406 15 C 11.364597 11.726486 10.851964 9.470896 9.007054 16 C 10.366960 10.851964 10.093783 8.703742 8.078904 17 C 9.019040 9.470896 8.703742 7.313831 6.706420 18 H 8.305049 8.882141 8.243511 6.865923 6.088972 19 H 10.726537 11.330061 10.677179 9.293955 8.535772 20 H 12.397465 12.789323 11.929584 10.546773 10.056037 21 H 12.072745 12.194599 11.136247 9.817253 9.654361 22 H 9.948476 9.924247 8.791200 7.520523 7.542264 23 O 7.583678 7.506041 6.373273 5.104841 5.208969 24 H 6.380602 6.909492 6.278466 4.909653 4.120179 25 H 5.122428 5.061899 4.016437 2.692589 2.796700 26 O 4.166840 4.994659 4.780760 3.635754 2.363773 27 H 3.864352 3.380412 2.133339 1.081451 2.162761 28 H 3.393726 2.149009 1.083214 2.145169 3.400385 29 H 2.152062 1.083642 2.147809 3.390792 3.879522 30 H 1.083405 2.151571 3.392419 3.866506 3.400635 6 7 8 9 10 6 C 0.000000 7 H 1.082164 0.000000 8 C 2.481330 2.638979 0.000000 9 C 3.834342 4.117112 1.493481 0.000000 10 C 4.942149 5.020837 2.463814 1.334614 0.000000 11 C 6.284082 6.458706 3.849744 2.463814 1.493481 12 C 7.514152 7.542264 5.036127 3.800356 2.576165 13 C 8.744875 8.850659 6.284082 4.942149 3.834342 14 C 9.932768 9.948476 7.454069 6.190013 4.991695 15 C 10.059589 9.924247 7.599980 6.514173 5.216453 16 C 9.024542 8.791200 6.618797 5.708879 4.386516 17 C 7.691803 7.520523 5.260132 4.318526 2.997831 18 H 6.945145 6.667357 4.602951 3.918823 2.664170 19 H 9.355984 9.001866 7.046737 6.319811 5.018353 20 H 11.078626 10.900406 8.632452 7.582044 6.276069 21 H 10.873236 10.939584 8.403144 7.082677 5.942100 22 H 8.850659 9.085023 6.458706 5.020837 4.117112 23 O 6.558958 6.918082 4.295565 2.803862 2.358177 24 H 5.044255 4.895565 2.642370 2.080604 1.081829 25 H 4.171401 4.680912 2.244286 1.081829 2.080604 26 O 2.783617 2.437419 1.220831 2.358177 2.803862 27 H 3.400846 4.287138 2.790606 2.664170 3.918823 28 H 3.864618 4.946566 4.689034 5.018353 6.319811 29 H 3.389146 4.293693 5.373722 6.276069 7.582044 30 H 2.142759 2.485278 4.623819 5.942100 7.082677 11 12 13 14 15 11 C 0.000000 12 C 1.495471 0.000000 13 C 2.481330 1.400956 0.000000 14 C 3.766935 2.420075 1.385361 0.000000 15 C 4.290198 2.795881 2.407555 1.394221 0.000000 16 C 3.813662 2.421213 2.781418 2.410612 1.390085 17 C 2.547025 1.399546 2.412185 2.783103 2.409029 18 H 2.790606 2.162760 3.400846 3.864352 3.380412 19 H 4.689034 3.400385 3.864618 3.393726 2.149009 20 H 5.373722 3.879522 3.389146 2.152062 1.083642 21 H 4.623819 3.400635 2.142759 1.083405 2.151571 22 H 2.638979 2.138180 1.082164 2.153912 3.396083 23 O 1.220831 2.363773 2.783617 4.166840 4.994659 24 H 2.244286 2.796700 4.171401 5.122428 5.061899 25 H 2.642370 4.120179 5.044255 6.380602 6.909492 26 O 4.295565 5.208969 6.558958 7.583678 7.506041 27 H 4.602951 6.088972 6.945145 8.305049 8.882141 28 H 7.046737 8.535772 9.355984 10.726537 11.330061 29 H 8.632452 10.056037 11.078626 12.397465 12.789323 30 H 8.403144 9.654361 10.873236 12.072745 12.194599 16 17 18 19 20 16 C 0.000000 17 C 1.390381 0.000000 18 H 2.133339 1.081451 0.000000 19 H 1.083214 2.145169 2.448990 0.000000 20 H 2.147809 3.390792 4.271664 2.476001 0.000000 21 H 3.392419 3.866506 4.947741 4.289115 2.479012 22 H 3.863400 3.384762 4.287138 4.946566 4.293693 23 O 4.780760 3.635754 3.992960 5.737048 6.054319 24 H 4.016437 2.692589 2.034307 4.451478 6.060065 25 H 6.278466 4.909653 4.694107 7.001878 7.991878 26 O 6.373273 5.104841 4.260598 6.622055 8.477211 27 H 8.243511 6.865923 6.567248 8.933091 9.965094 28 H 10.677179 9.293955 8.933091 11.334309 12.413240 29 H 11.929584 10.546773 9.965094 12.413240 13.855384 30 H 11.136247 9.817253 9.036952 11.420116 13.206915 21 22 23 24 25 21 H 0.000000 22 H 2.485278 0.000000 23 O 4.813436 2.437419 0.000000 24 H 6.149727 4.680912 3.314993 0.000000 25 H 7.167412 4.895565 2.480229 3.036007 0.000000 26 O 8.599137 6.918082 5.006405 2.480229 3.314993 27 H 9.036952 6.667357 4.260598 4.694107 2.034307 28 H 11.420116 9.001866 6.622055 7.001878 4.451478 29 H 13.206915 10.900406 8.477211 7.991878 6.060065 30 H 13.006327 10.939584 8.599137 7.167412 6.149727 26 27 28 29 30 26 O 0.000000 27 H 3.992960 0.000000 28 H 5.737048 2.448990 0.000000 29 H 6.054319 4.271664 2.476001 0.000000 30 H 4.813436 4.947741 4.289115 2.479012 0.000000 Stoichiometry C16H12O2 Framework group CI[X(C16H12O2)] Deg. of freedom 42 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.563225 0.129978 0.452735 2 6 0 -5.563225 0.129978 1.846956 3 6 0 -4.358709 0.129978 2.540842 4 6 0 -3.154210 0.121940 1.846380 5 6 0 -3.143167 0.123175 0.446878 6 6 0 -4.363830 0.131606 -0.240571 7 1 0 -4.343499 0.139210 -1.322517 8 6 0 -1.885486 0.137668 -0.362110 9 6 0 -0.577203 -0.072002 0.327034 10 6 0 0.577203 0.072002 -0.327034 11 6 0 1.885486 -0.137668 0.362110 12 6 0 3.143167 -0.123175 -0.446878 13 6 0 4.363830 -0.131606 0.240571 14 6 0 5.563225 -0.129978 -0.452735 15 6 0 5.563225 -0.129978 -1.846956 16 6 0 4.358709 -0.129978 -2.540842 17 6 0 3.154210 -0.121940 -1.846380 18 1 0 2.229561 -0.129163 -2.407190 19 1 0 4.354837 -0.135697 -3.624034 20 1 0 6.501189 -0.130718 -2.389639 21 1 0 6.501248 -0.130105 0.089374 22 1 0 4.343499 -0.139210 1.322517 23 8 0 1.924747 -0.310715 1.569977 24 1 0 0.547094 0.354415 -1.370917 25 1 0 -0.547094 -0.354415 1.370917 26 8 0 -1.924747 0.310715 -1.569977 27 1 0 -2.229561 0.129163 2.407190 28 1 0 -4.354837 0.135697 3.624034 29 1 0 -6.501189 0.130718 2.389639 30 1 0 -6.501248 0.130105 -0.089374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5624085 0.1444093 0.1323164 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 297 symmetry adapted cartesian basis functions of AG symmetry. There are 297 symmetry adapted cartesian basis functions of AU symmetry. There are 279 symmetry adapted basis functions of AG symmetry. There are 279 symmetry adapted basis functions of AU symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1093.4971470067 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+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= 558 RedAO= T EigKep= 1.06D-06 NBF= 279 279 NBsUse= 556 1.00D-06 EigRej= 7.00D-07 NBFU= 278 278 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 (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) Virtual (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) The electronic state of the initial guess is 1-AG. 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) = -767.583570671 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 556 NBasis= 558 NAE= 62 NBE= 62 NFC= 0 NFV= 0 NROrb= 556 NOA= 62 NOB= 62 NVA= 494 NVB= 494 **** Warning!!: The largest alpha MO coefficient is 0.16723418D+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= 30 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= 1.02D-12 3.33D-08 XBig12= 5.75D+02 7.51D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.02D-12 3.33D-08 XBig12= 1.88D+00 4.25D-01. 3 vectors produced by pass 2 Test12= 1.02D-12 3.33D-08 XBig12= 1.11D-02 4.59D-02. 3 vectors produced by pass 3 Test12= 1.02D-12 3.33D-08 XBig12= 6.33D-05 2.43D-03. 3 vectors produced by pass 4 Test12= 1.02D-12 3.33D-08 XBig12= 2.45D-07 1.62D-04. 3 vectors produced by pass 5 Test12= 1.02D-12 3.33D-08 XBig12= 9.39D-10 9.10D-06. 3 vectors produced by pass 6 Test12= 1.02D-12 3.33D-08 XBig12= 3.77D-12 3.57D-07. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 49.3327 Anisotropy = 185.4269 XX= -35.7567 YX= 0.0438 ZX= -43.6367 XY= -0.1978 YY= 172.9506 ZY= 0.0189 XZ= -44.1050 YZ= 0.0869 ZZ= 10.8041 Eigenvalues: -62.1414 37.1888 172.9506 2 C Isotropic = 44.3639 Anisotropy = 192.5704 XX= -43.7874 YX= 0.2477 ZX= 42.9774 XY= 2.9774 YY= 172.7283 ZY= -2.0312 XZ= 45.1717 YZ= -0.1824 ZZ= 4.1508 Eigenvalues: -70.0046 30.3521 172.7441 3 C Isotropic = 50.5696 Anisotropy = 183.6380 XX= 39.6594 YX= 0.3499 ZX= 0.6345 XY= 0.7791 YY= 172.9874 ZY= -1.0245 XZ= 1.3553 YZ= -1.1775 ZZ= -60.9379 Eigenvalues: -60.9529 39.6669 172.9950 4 C Isotropic = 48.9282 Anisotropy = 186.9986 XX= -33.1237 YX= -0.1762 ZX= -43.0658 XY= -3.0899 YY= 173.5606 ZY= 4.8752 XZ= -24.3821 YZ= -1.7696 ZZ= 6.3478 Eigenvalues: -52.4642 25.6549 173.5939 5 C Isotropic = 39.3519 Anisotropy = 179.1809 XX= -30.9145 YX= -0.3357 ZX= 31.0733 XY= -7.0937 YY= 158.5970 ZY= -11.0051 XZ= 25.2335 YZ= 2.6506 ZZ= -9.6267 Eigenvalues: -50.3711 9.6210 158.8059 6 C Isotropic = 47.5356 Anisotropy = 201.0927 XX= 21.1130 YX= 0.0978 ZX= -1.3358 XY= -5.8047 YY= 181.5252 ZY= 3.6309 XZ= -13.3480 YZ= 0.6557 ZZ= -60.0314 Eigenvalues: -60.7050 21.7143 181.5974 7 H Isotropic = 23.1221 Anisotropy = 7.5518 XX= 28.0536 YX= -0.0629 ZX= -0.5436 XY= 0.5005 YY= 18.8604 ZY= -0.1736 XZ= -0.9395 YZ= -0.2523 ZZ= 22.4521 Eigenvalues: 18.8445 22.3651 28.1566 8 C Isotropic = -9.8426 Anisotropy = 154.2841 XX= -94.2452 YX= 14.7444 ZX= 2.8634 XY= 19.4050 YY= 89.0174 ZY= 15.9331 XZ= 2.2667 YZ= 17.4262 ZZ= -24.2999 Eigenvalues: -95.8374 -26.7039 93.0135 9 C Isotropic = 44.9304 Anisotropy = 170.7011 XX= 12.4222 YX= 16.3215 ZX= -49.5601 XY= 6.4283 YY= 141.8110 ZY= 63.5048 XZ= -42.2043 YZ= 46.1267 ZZ= -19.4419 Eigenvalues: -65.0697 41.1298 158.7312 10 C Isotropic = 44.9304 Anisotropy = 170.7011 XX= 12.4222 YX= 16.3215 ZX= -49.5601 XY= 6.4283 YY= 141.8110 ZY= 63.5048 XZ= -42.2043 YZ= 46.1267 ZZ= -19.4419 Eigenvalues: -65.0697 41.1298 158.7312 11 C Isotropic = -9.8426 Anisotropy = 154.2841 XX= -94.2452 YX= 14.7444 ZX= 2.8634 XY= 19.4050 YY= 89.0174 ZY= 15.9331 XZ= 2.2667 YZ= 17.4262 ZZ= -24.2999 Eigenvalues: -95.8374 -26.7039 93.0135 12 C Isotropic = 39.3519 Anisotropy = 179.1809 XX= -30.9145 YX= -0.3357 ZX= 31.0733 XY= -7.0937 YY= 158.5970 ZY= -11.0051 XZ= 25.2335 YZ= 2.6506 ZZ= -9.6267 Eigenvalues: -50.3711 9.6210 158.8059 13 C Isotropic = 47.5356 Anisotropy = 201.0927 XX= 21.1130 YX= 0.0978 ZX= -1.3358 XY= -5.8047 YY= 181.5252 ZY= 3.6309 XZ= -13.3480 YZ= 0.6557 ZZ= -60.0314 Eigenvalues: -60.7050 21.7143 181.5974 14 C Isotropic = 49.3327 Anisotropy = 185.4269 XX= -35.7567 YX= 0.0438 ZX= -43.6367 XY= -0.1978 YY= 172.9506 ZY= 0.0189 XZ= -44.1050 YZ= 0.0869 ZZ= 10.8041 Eigenvalues: -62.1414 37.1888 172.9506 15 C Isotropic = 44.3639 Anisotropy = 192.5704 XX= -43.7874 YX= 0.2477 ZX= 42.9774 XY= 2.9774 YY= 172.7283 ZY= -2.0312 XZ= 45.1717 YZ= -0.1824 ZZ= 4.1508 Eigenvalues: -70.0046 30.3521 172.7441 16 C Isotropic = 50.5696 Anisotropy = 183.6380 XX= 39.6594 YX= 0.3499 ZX= 0.6345 XY= 0.7791 YY= 172.9874 ZY= -1.0245 XZ= 1.3553 YZ= -1.1775 ZZ= -60.9379 Eigenvalues: -60.9529 39.6669 172.9950 17 C Isotropic = 48.9282 Anisotropy = 186.9986 XX= -33.1237 YX= -0.1762 ZX= -43.0658 XY= -3.0899 YY= 173.5606 ZY= 4.8752 XZ= -24.3821 YZ= -1.7696 ZZ= 6.3478 Eigenvalues: -52.4642 25.6549 173.5939 18 H Isotropic = 23.4163 Anisotropy = 7.9987 XX= 25.5255 YX= -0.3795 ZX= -3.8034 XY= -0.8946 YY= 19.0370 ZY= 0.2566 XZ= -2.4418 YZ= -0.2944 ZZ= 25.6864 Eigenvalues: 18.9556 22.5446 28.7488 19 H Isotropic = 24.1787 Anisotropy = 5.8670 XX= 28.0822 YX= -0.0436 ZX= -0.2334 XY= -0.1964 YY= 20.7619 ZY= 0.1583 XZ= -0.0854 YZ= -0.1232 ZZ= 23.6920 Eigenvalues: 20.7598 23.6863 28.0900 20 H Isotropic = 24.0719 Anisotropy = 5.6293 XX= 24.5384 YX= -0.0280 ZX= 1.9460 XY= 0.1157 YY= 21.1126 ZY= -0.1182 XZ= 2.1230 YZ= -0.0615 ZZ= 26.5647 Eigenvalues: 21.1089 23.2821 27.8248 21 H Isotropic = 24.1383 Anisotropy = 5.6396 XX= 24.8975 YX= -0.0162 ZX= -1.7691 XY= -0.0893 YY= 20.7911 ZY= -0.0620 XZ= -1.9808 YZ= -0.0910 ZZ= 26.7262 Eigenvalues: 20.7884 23.7283 27.8980 22 H Isotropic = 23.1221 Anisotropy = 7.5518 XX= 28.0536 YX= -0.0629 ZX= -0.5436 XY= 0.5005 YY= 18.8604 ZY= -0.1736 XZ= -0.9395 YZ= -0.2523 ZZ= 22.4521 Eigenvalues: 18.8445 22.3651 28.1566 23 O Isotropic = -255.9039 Anisotropy = 980.8728 XX= -342.9550 YX= 59.9137 ZX= -2.1284 XY= 63.1085 YY= 370.5373 ZY= 161.8736 XZ= -4.1136 YZ= 165.3931 ZZ= -795.2940 Eigenvalues: -818.1050 -347.6180 398.0113 24 H Isotropic = 23.2200 Anisotropy = 10.3664 XX= 29.0707 YX= -0.0697 ZX= -2.7649 XY= -0.9399 YY= 18.9565 ZY= 1.3000 XZ= -3.0297 YZ= 0.9786 ZZ= 21.6327 Eigenvalues: 18.5034 21.0257 30.1309 25 H Isotropic = 23.2200 Anisotropy = 10.3664 XX= 29.0707 YX= -0.0697 ZX= -2.7649 XY= -0.9399 YY= 18.9565 ZY= 1.3000 XZ= -3.0297 YZ= 0.9786 ZZ= 21.6327 Eigenvalues: 18.5034 21.0257 30.1309 26 O Isotropic = -255.9039 Anisotropy = 980.8728 XX= -342.9550 YX= 59.9137 ZX= -2.1284 XY= 63.1085 YY= 370.5373 ZY= 161.8736 XZ= -4.1136 YZ= 165.3931 ZZ= -795.2940 Eigenvalues: -818.1050 -347.6180 398.0113 27 H Isotropic = 23.4163 Anisotropy = 7.9987 XX= 25.5255 YX= -0.3795 ZX= -3.8034 XY= -0.8946 YY= 19.0370 ZY= 0.2566 XZ= -2.4418 YZ= -0.2944 ZZ= 25.6864 Eigenvalues: 18.9556 22.5446 28.7488 28 H Isotropic = 24.1787 Anisotropy = 5.8670 XX= 28.0822 YX= -0.0436 ZX= -0.2334 XY= -0.1964 YY= 20.7619 ZY= 0.1583 XZ= -0.0854 YZ= -0.1232 ZZ= 23.6920 Eigenvalues: 20.7598 23.6863 28.0900 29 H Isotropic = 24.0719 Anisotropy = 5.6293 XX= 24.5384 YX= -0.0280 ZX= 1.9460 XY= 0.1157 YY= 21.1126 ZY= -0.1182 XZ= 2.1230 YZ= -0.0615 ZZ= 26.5647 Eigenvalues: 21.1089 23.2821 27.8248 30 H Isotropic = 24.1383 Anisotropy = 5.6396 XX= 24.8975 YX= -0.0162 ZX= -1.7691 XY= -0.0893 YY= 20.7911 ZY= -0.0620 XZ= -1.9808 YZ= -0.0910 ZZ= 26.7262 Eigenvalues: 20.7884 23.7283 27.8980 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Virtual (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.11903 -19.11903 -10.27290 -10.27290 -10.20002 Alpha occ. eigenvalues -- -10.19914 -10.19790 -10.19790 -10.19664 -10.19664 Alpha occ. eigenvalues -- -10.19484 -10.19484 -10.19096 -10.19096 -10.18995 Alpha occ. eigenvalues -- -10.18995 -10.18914 -10.18914 -1.05380 -1.05221 Alpha occ. eigenvalues -- -0.87876 -0.87870 -0.81686 -0.78378 -0.77490 Alpha occ. eigenvalues -- -0.76758 -0.76689 -0.69396 -0.65308 -0.63171 Alpha occ. eigenvalues -- -0.62533 -0.61034 -0.57474 -0.55162 -0.54213 Alpha occ. eigenvalues -- -0.52497 -0.49939 -0.48671 -0.47349 -0.46762 Alpha occ. eigenvalues -- -0.46014 -0.45478 -0.44257 -0.44226 -0.43725 Alpha occ. eigenvalues -- -0.43490 -0.43061 -0.41806 -0.39647 -0.38080 Alpha occ. eigenvalues -- -0.37753 -0.37683 -0.37563 -0.36236 -0.35947 Alpha occ. eigenvalues -- -0.29531 -0.27695 -0.27593 -0.27438 -0.27434 Alpha occ. eigenvalues -- -0.27085 -0.26922 Alpha virt. eigenvalues -- -0.11437 -0.06633 -0.03387 -0.02957 -0.02170 Alpha virt. eigenvalues -- -0.00203 0.00038 0.01702 0.01813 0.02326 Alpha virt. eigenvalues -- 0.03127 0.03287 0.04038 0.04130 0.04146 Alpha virt. eigenvalues -- 0.05143 0.05187 0.05488 0.06041 0.06520 Alpha virt. eigenvalues -- 0.07055 0.07176 0.07959 0.08336 0.08356 Alpha virt. eigenvalues -- 0.08664 0.09712 0.10900 0.10902 0.11119 Alpha virt. eigenvalues -- 0.11544 0.12522 0.12983 0.13151 0.13393 Alpha virt. eigenvalues -- 0.13487 0.14271 0.14298 0.14480 0.14730 Alpha virt. eigenvalues -- 0.14833 0.15007 0.15363 0.15543 0.16059 Alpha virt. eigenvalues -- 0.16550 0.17170 0.17650 0.17926 0.18499 Alpha virt. eigenvalues -- 0.18529 0.18551 0.19013 0.19311 0.19524 Alpha virt. eigenvalues -- 0.20122 0.20133 0.21057 0.21179 0.21351 Alpha virt. eigenvalues -- 0.21465 0.21698 0.22096 0.22339 0.22530 Alpha virt. eigenvalues -- 0.22743 0.23604 0.23654 0.24107 0.24432 Alpha virt. eigenvalues -- 0.24802 0.24886 0.25689 0.26112 0.26482 Alpha virt. eigenvalues -- 0.26593 0.27469 0.27647 0.28110 0.28941 Alpha virt. eigenvalues -- 0.29218 0.29489 0.30061 0.30478 0.31118 Alpha virt. eigenvalues -- 0.31394 0.31780 0.31882 0.32292 0.33570 Alpha virt. eigenvalues -- 0.34061 0.34646 0.35015 0.35368 0.36430 Alpha virt. eigenvalues -- 0.36529 0.37085 0.37965 0.38378 0.39320 Alpha virt. eigenvalues -- 0.41579 0.42426 0.44508 0.44607 0.45490 Alpha virt. eigenvalues -- 0.46780 0.46986 0.48027 0.48307 0.49399 Alpha virt. eigenvalues -- 0.49420 0.50090 0.50121 0.50668 0.51106 Alpha virt. eigenvalues -- 0.51494 0.52041 0.52154 0.52404 0.52956 Alpha virt. eigenvalues -- 0.53357 0.54015 0.54169 0.54516 0.55541 Alpha virt. eigenvalues -- 0.55890 0.56223 0.57105 0.57614 0.58678 Alpha virt. eigenvalues -- 0.58709 0.59326 0.59476 0.60403 0.60743 Alpha virt. eigenvalues -- 0.61651 0.62294 0.62648 0.63254 0.63513 Alpha virt. eigenvalues -- 0.63823 0.63986 0.64106 0.64761 0.65069 Alpha virt. eigenvalues -- 0.66369 0.66879 0.67752 0.67926 0.68424 Alpha virt. eigenvalues -- 0.69872 0.69952 0.70561 0.70677 0.71118 Alpha virt. eigenvalues -- 0.71788 0.72233 0.72479 0.73817 0.74025 Alpha virt. eigenvalues -- 0.74378 0.75270 0.75894 0.76857 0.77070 Alpha virt. eigenvalues -- 0.77861 0.77968 0.79102 0.79266 0.79670 Alpha virt. eigenvalues -- 0.80335 0.81037 0.81868 0.81947 0.82119 Alpha virt. eigenvalues -- 0.82394 0.82596 0.83225 0.84094 0.84183 Alpha virt. eigenvalues -- 0.85179 0.85525 0.86067 0.86647 0.87181 Alpha virt. eigenvalues -- 0.87879 0.89156 0.89470 0.90123 0.91750 Alpha virt. eigenvalues -- 0.92376 0.94686 0.95723 0.98893 1.00176 Alpha virt. eigenvalues -- 1.00827 1.01974 1.02943 1.03279 1.04280 Alpha virt. eigenvalues -- 1.06172 1.06545 1.08951 1.09244 1.09571 Alpha virt. eigenvalues -- 1.10608 1.12090 1.13840 1.14914 1.15131 Alpha virt. eigenvalues -- 1.16539 1.16591 1.16886 1.17109 1.18371 Alpha virt. eigenvalues -- 1.19135 1.19856 1.20330 1.20498 1.21215 Alpha virt. eigenvalues -- 1.22690 1.22912 1.23550 1.24956 1.25961 Alpha virt. eigenvalues -- 1.28198 1.28436 1.30033 1.31065 1.31329 Alpha virt. eigenvalues -- 1.31525 1.32063 1.32486 1.32541 1.32854 Alpha virt. eigenvalues -- 1.33725 1.33843 1.34975 1.35338 1.36557 Alpha virt. eigenvalues -- 1.37713 1.37888 1.39818 1.44365 1.47143 Alpha virt. eigenvalues -- 1.47314 1.47864 1.48418 1.49828 1.50429 Alpha virt. eigenvalues -- 1.50806 1.53236 1.54363 1.54975 1.56331 Alpha virt. eigenvalues -- 1.56508 1.59038 1.60509 1.60530 1.61065 Alpha virt. eigenvalues -- 1.62331 1.63624 1.64760 1.64914 1.66634 Alpha virt. eigenvalues -- 1.68648 1.71240 1.71400 1.73538 1.73785 Alpha virt. eigenvalues -- 1.74822 1.76156 1.76291 1.77314 1.77355 Alpha virt. eigenvalues -- 1.80458 1.81085 1.83335 1.88397 1.90000 Alpha virt. eigenvalues -- 1.92184 1.92612 1.97189 1.97429 1.98118 Alpha virt. eigenvalues -- 1.98730 2.01812 2.05930 2.09558 2.12708 Alpha virt. eigenvalues -- 2.14076 2.15168 2.19228 2.21322 2.22075 Alpha virt. eigenvalues -- 2.22602 2.30271 2.32362 2.33733 2.33783 Alpha virt. eigenvalues -- 2.34846 2.38855 2.39423 2.50272 2.52656 Alpha virt. eigenvalues -- 2.58203 2.58227 2.59957 2.61679 2.62983 Alpha virt. eigenvalues -- 2.63368 2.64344 2.64418 2.64826 2.65945 Alpha virt. eigenvalues -- 2.65953 2.67400 2.71253 2.72458 2.72960 Alpha virt. eigenvalues -- 2.73540 2.73981 2.74633 2.75600 2.76003 Alpha virt. eigenvalues -- 2.76304 2.76647 2.81551 2.81792 2.82673 Alpha virt. eigenvalues -- 2.82684 2.82876 2.82925 2.84382 2.87445 Alpha virt. eigenvalues -- 2.89251 2.89555 2.90370 2.92167 2.94845 Alpha virt. eigenvalues -- 2.96678 2.96791 2.97365 2.98445 3.01313 Alpha virt. eigenvalues -- 3.06851 3.07790 3.07983 3.10044 3.10154 Alpha virt. eigenvalues -- 3.10630 3.11195 3.12762 3.12902 3.13152 Alpha virt. eigenvalues -- 3.13210 3.16987 3.17266 3.19187 3.20941 Alpha virt. eigenvalues -- 3.22774 3.23551 3.25812 3.27260 3.27791 Alpha virt. eigenvalues -- 3.28441 3.28532 3.28540 3.29233 3.29391 Alpha virt. eigenvalues -- 3.30923 3.31637 3.32927 3.33965 3.36054 Alpha virt. eigenvalues -- 3.37890 3.38637 3.38921 3.40612 3.42311 Alpha virt. eigenvalues -- 3.42780 3.43011 3.44502 3.45106 3.45708 Alpha virt. eigenvalues -- 3.45758 3.47367 3.47907 3.49100 3.50644 Alpha virt. eigenvalues -- 3.51489 3.54084 3.54923 3.55237 3.56222 Alpha virt. eigenvalues -- 3.56713 3.56830 3.57712 3.58357 3.59011 Alpha virt. eigenvalues -- 3.60381 3.60942 3.61760 3.62158 3.62639 Alpha virt. eigenvalues -- 3.62885 3.63280 3.64507 3.66634 3.68405 Alpha virt. eigenvalues -- 3.69205 3.70678 3.73228 3.74764 3.74940 Alpha virt. eigenvalues -- 3.75380 3.75862 3.76283 3.76882 3.79139 Alpha virt. eigenvalues -- 3.80677 3.81686 3.82105 3.86058 3.86220 Alpha virt. eigenvalues -- 3.87984 3.89058 3.89921 3.90287 3.92283 Alpha virt. eigenvalues -- 3.93146 3.93900 3.94154 3.96188 3.97067 Alpha virt. eigenvalues -- 3.97377 4.02379 4.07329 4.07384 4.11416 Alpha virt. eigenvalues -- 4.11861 4.12682 4.13195 4.20111 4.24279 Alpha virt. eigenvalues -- 4.36634 4.41006 4.52810 4.52931 4.57500 Alpha virt. eigenvalues -- 4.59206 4.64173 4.66117 4.80197 4.81593 Alpha virt. eigenvalues -- 4.81618 4.91791 5.07491 5.07570 5.09279 Alpha virt. eigenvalues -- 5.28956 5.29082 5.39154 5.47884 6.06346 Alpha virt. eigenvalues -- 6.08842 6.81220 6.81540 6.88532 6.90124 Alpha virt. eigenvalues -- 7.03727 7.05528 7.25402 7.25703 7.30643 Alpha virt. eigenvalues -- 7.33996 23.64230 23.68196 23.85857 23.94248 Alpha virt. eigenvalues -- 23.94305 23.99622 23.99809 24.03569 24.05953 Alpha virt. eigenvalues -- 24.11108 24.12499 24.12927 24.14578 24.15207 Alpha virt. eigenvalues -- 24.18644 24.25774 50.06259 50.06677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.993553 0.475106 0.224059 -0.369095 0.017783 0.170892 2 C 0.475106 5.187869 0.274596 0.234731 -0.402663 0.136082 3 C 0.224059 0.274596 7.887636 -1.506573 -0.361327 -0.567558 4 C -0.369095 0.234731 -1.506573 8.729073 -0.891767 -1.123695 5 C 0.017783 -0.402663 -0.361327 -0.891767 9.160319 0.957705 6 C 0.170892 0.136082 -0.567558 -1.123695 0.957705 7.374448 7 H -0.097949 0.023928 -0.007962 0.028037 -0.054409 0.421549 8 C -0.166955 -0.113031 0.604725 0.627598 -0.930343 -0.468016 9 C -0.333422 -0.044157 -0.235918 0.567024 -2.490049 -0.274421 10 C -0.037747 -0.046454 -0.066210 0.115590 0.872249 -0.861923 11 C -0.035089 -0.006568 0.003036 0.034434 -0.652070 -0.167040 12 C -0.008810 0.000269 0.000993 -0.002460 -0.154760 -0.019118 13 C -0.001083 0.000116 -0.000605 0.001900 -0.019118 -0.009433 14 C -0.000092 0.000009 0.000347 0.002279 -0.008810 -0.001083 15 C 0.000009 -0.000001 -0.000084 -0.000708 0.000269 0.000116 16 C 0.000347 -0.000084 0.000680 0.002771 0.000993 -0.000605 17 C 0.002279 -0.000708 0.002771 -0.004128 -0.002460 0.001900 18 H 0.000001 0.000002 -0.000053 -0.000506 0.001467 0.000112 19 H -0.000000 -0.000000 0.000000 0.000001 -0.000007 -0.000003 20 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 -0.000001 0.000001 0.000000 22 H 0.000000 -0.000000 0.000005 0.000026 0.000018 -0.000006 23 O -0.000171 0.000122 0.001009 0.001397 0.007753 -0.000111 24 H -0.000204 0.000096 0.001011 0.003230 -0.003688 0.004726 25 H 0.002060 -0.001048 0.010762 -0.013288 0.060697 0.015602 26 O 0.011967 0.007706 -0.060450 -0.153743 -0.008856 0.135207 27 H -0.007929 0.026039 -0.135490 0.487560 -0.065033 0.026823 28 H 0.016650 -0.065238 0.403755 -0.043771 0.024690 0.000133 29 H -0.066424 0.428360 -0.056460 0.013705 0.000764 0.016972 30 H 0.409110 -0.072639 0.016312 -0.005068 0.013177 -0.031032 7 8 9 10 11 12 1 C -0.097949 -0.166955 -0.333422 -0.037747 -0.035089 -0.008810 2 C 0.023928 -0.113031 -0.044157 -0.046454 -0.006568 0.000269 3 C -0.007962 0.604725 -0.235918 -0.066210 0.003036 0.000993 4 C 0.028037 0.627598 0.567024 0.115590 0.034434 -0.002460 5 C -0.054409 -0.930343 -2.490049 0.872249 -0.652070 -0.154760 6 C 0.421549 -0.468016 -0.274421 -0.861923 -0.167040 -0.019118 7 H 0.533899 0.007027 0.022753 -0.003868 0.000260 0.000018 8 C 0.007027 9.294733 1.000016 -1.923714 -1.325059 -0.652070 9 C 0.022753 1.000016 13.497708 -4.021622 -1.923714 0.872249 10 C -0.003868 -1.923714 -4.021622 13.497708 1.000016 -2.490049 11 C 0.000260 -1.325059 -1.923714 1.000016 9.294733 -0.930343 12 C 0.000018 -0.652070 0.872249 -2.490049 -0.930343 9.160319 13 C -0.000006 -0.167040 -0.861923 -0.274421 -0.468016 0.957705 14 C 0.000000 -0.035089 -0.037747 -0.333422 -0.166955 0.017783 15 C -0.000000 -0.006568 -0.046454 -0.044157 -0.113031 -0.402663 16 C 0.000005 0.003036 -0.066210 -0.235918 0.604725 -0.361327 17 C 0.000026 0.034434 0.115590 0.567024 0.627598 -0.891767 18 H -0.000000 -0.000548 -0.024315 0.025007 -0.008336 -0.065033 19 H 0.000000 -0.000300 0.000318 0.001196 0.001238 0.024690 20 H -0.000000 0.000010 -0.000021 0.000394 -0.000220 0.000764 21 H -0.000000 0.000013 -0.000076 0.000816 0.006768 0.013177 22 H -0.000000 0.000260 -0.003868 0.022753 0.007027 -0.054409 23 O 0.000000 0.015906 0.027583 -0.076073 0.225201 -0.008856 24 H 0.000000 -0.003608 -0.016711 0.215397 0.026953 0.060697 25 H -0.000007 0.026953 0.215397 -0.016711 -0.003608 -0.003688 26 O 0.008372 0.225201 -0.076073 0.027583 0.015906 0.007753 27 H -0.000380 -0.008336 0.025007 -0.024315 -0.000548 0.001467 28 H 0.000093 0.001238 0.001196 0.000318 -0.000300 -0.000007 29 H -0.000334 -0.000220 0.000394 -0.000021 0.000010 -0.000000 30 H -0.005478 0.006768 0.000816 -0.000076 0.000013 0.000001 13 14 15 16 17 18 1 C -0.001083 -0.000092 0.000009 0.000347 0.002279 0.000001 2 C 0.000116 0.000009 -0.000001 -0.000084 -0.000708 0.000002 3 C -0.000605 0.000347 -0.000084 0.000680 0.002771 -0.000053 4 C 0.001900 0.002279 -0.000708 0.002771 -0.004128 -0.000506 5 C -0.019118 -0.008810 0.000269 0.000993 -0.002460 0.001467 6 C -0.009433 -0.001083 0.000116 -0.000605 0.001900 0.000112 7 H -0.000006 0.000000 -0.000000 0.000005 0.000026 -0.000000 8 C -0.167040 -0.035089 -0.006568 0.003036 0.034434 -0.000548 9 C -0.861923 -0.037747 -0.046454 -0.066210 0.115590 -0.024315 10 C -0.274421 -0.333422 -0.044157 -0.235918 0.567024 0.025007 11 C -0.468016 -0.166955 -0.113031 0.604725 0.627598 -0.008336 12 C 0.957705 0.017783 -0.402663 -0.361327 -0.891767 -0.065033 13 C 7.374448 0.170892 0.136082 -0.567558 -1.123695 0.026823 14 C 0.170892 5.993553 0.475106 0.224059 -0.369095 -0.007929 15 C 0.136082 0.475106 5.187869 0.274596 0.234731 0.026039 16 C -0.567558 0.224059 0.274596 7.887636 -1.506573 -0.135490 17 C -1.123695 -0.369095 0.234731 -1.506573 8.729073 0.487560 18 H 0.026823 -0.007929 0.026039 -0.135490 0.487560 0.581599 19 H 0.000133 0.016650 -0.065238 0.403755 -0.043771 -0.005484 20 H 0.016972 -0.066424 0.428360 -0.056460 0.013705 -0.000422 21 H -0.031032 0.409110 -0.072639 0.016312 -0.005068 0.000113 22 H 0.421549 -0.097949 0.023928 -0.007962 0.028037 -0.000380 23 O 0.135207 0.011967 0.007706 -0.060450 -0.153743 0.000051 24 H 0.015602 0.002060 -0.001048 0.010762 -0.013288 0.001678 25 H 0.004726 -0.000204 0.000096 0.001011 0.003230 -0.000024 26 O -0.000111 -0.000171 0.000122 0.001009 0.001397 -0.000196 27 H 0.000112 0.000001 0.000002 -0.000053 -0.000506 -0.000000 28 H -0.000003 -0.000000 -0.000000 0.000000 0.000001 0.000000 29 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 19 20 21 22 23 24 1 C -0.000000 0.000000 0.000000 0.000000 -0.000171 -0.000204 2 C -0.000000 -0.000000 0.000000 -0.000000 0.000122 0.000096 3 C 0.000000 0.000000 -0.000000 0.000005 0.001009 0.001011 4 C 0.000001 0.000000 -0.000001 0.000026 0.001397 0.003230 5 C -0.000007 -0.000000 0.000001 0.000018 0.007753 -0.003688 6 C -0.000003 0.000000 0.000000 -0.000006 -0.000111 0.004726 7 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 8 C -0.000300 0.000010 0.000013 0.000260 0.015906 -0.003608 9 C 0.000318 -0.000021 -0.000076 -0.003868 0.027583 -0.016711 10 C 0.001196 0.000394 0.000816 0.022753 -0.076073 0.215397 11 C 0.001238 -0.000220 0.006768 0.007027 0.225201 0.026953 12 C 0.024690 0.000764 0.013177 -0.054409 -0.008856 0.060697 13 C 0.000133 0.016972 -0.031032 0.421549 0.135207 0.015602 14 C 0.016650 -0.066424 0.409110 -0.097949 0.011967 0.002060 15 C -0.065238 0.428360 -0.072639 0.023928 0.007706 -0.001048 16 C 0.403755 -0.056460 0.016312 -0.007962 -0.060450 0.010762 17 C -0.043771 0.013705 -0.005068 0.028037 -0.153743 -0.013288 18 H -0.005484 -0.000422 0.000113 -0.000380 0.000051 0.001678 19 H 0.581881 -0.005601 -0.000381 0.000093 0.000019 -0.000032 20 H -0.005601 0.582558 -0.005625 -0.000334 0.000006 -0.000000 21 H -0.000381 -0.005625 0.582420 -0.005478 0.000175 -0.000001 22 H 0.000093 -0.000334 -0.005478 0.533899 0.008372 -0.000007 23 O 0.000019 0.000006 0.000175 0.008372 8.316666 0.004537 24 H -0.000032 -0.000000 -0.000001 -0.000007 0.004537 0.545644 25 H 0.000000 -0.000000 -0.000000 0.000000 0.007262 0.009132 26 O -0.000000 0.000000 -0.000000 0.000000 -0.000216 0.007262 27 H 0.000000 0.000000 0.000000 -0.000000 -0.000196 -0.000024 28 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 29 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 30 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 25 26 27 28 29 30 1 C 0.002060 0.011967 -0.007929 0.016650 -0.066424 0.409110 2 C -0.001048 0.007706 0.026039 -0.065238 0.428360 -0.072639 3 C 0.010762 -0.060450 -0.135490 0.403755 -0.056460 0.016312 4 C -0.013288 -0.153743 0.487560 -0.043771 0.013705 -0.005068 5 C 0.060697 -0.008856 -0.065033 0.024690 0.000764 0.013177 6 C 0.015602 0.135207 0.026823 0.000133 0.016972 -0.031032 7 H -0.000007 0.008372 -0.000380 0.000093 -0.000334 -0.005478 8 C 0.026953 0.225201 -0.008336 0.001238 -0.000220 0.006768 9 C 0.215397 -0.076073 0.025007 0.001196 0.000394 0.000816 10 C -0.016711 0.027583 -0.024315 0.000318 -0.000021 -0.000076 11 C -0.003608 0.015906 -0.000548 -0.000300 0.000010 0.000013 12 C -0.003688 0.007753 0.001467 -0.000007 -0.000000 0.000001 13 C 0.004726 -0.000111 0.000112 -0.000003 0.000000 0.000000 14 C -0.000204 -0.000171 0.000001 -0.000000 0.000000 0.000000 15 C 0.000096 0.000122 0.000002 -0.000000 -0.000000 0.000000 16 C 0.001011 0.001009 -0.000053 0.000000 0.000000 -0.000000 17 C 0.003230 0.001397 -0.000506 0.000001 0.000000 -0.000001 18 H -0.000024 -0.000196 -0.000000 0.000000 0.000000 0.000000 19 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 20 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 21 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 22 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 23 O 0.007262 -0.000216 -0.000196 -0.000000 0.000000 -0.000000 24 H 0.009132 0.007262 -0.000024 0.000000 -0.000000 -0.000000 25 H 0.545644 0.004537 0.001678 -0.000032 -0.000000 -0.000001 26 O 0.004537 8.316666 0.000051 0.000019 0.000006 0.000175 27 H 0.001678 0.000051 0.581599 -0.005484 -0.000422 0.000113 28 H -0.000032 0.000019 -0.005484 0.581881 -0.005601 -0.000381 29 H -0.000000 0.000006 -0.000422 -0.005601 0.582558 -0.005625 30 H -0.000001 0.000175 0.000113 -0.000381 -0.005625 0.582420 Mulliken charges: 1 1 C -0.198847 2 C -0.042441 3 C -0.433007 4 C -0.734553 5 C 0.927476 6 C 0.261778 7 H 0.124426 8 C -0.047022 9 C 0.110648 10 C 0.110648 11 C -0.047022 12 C 0.927476 13 C 0.261778 14 C -0.198847 15 C -0.042441 16 C -0.433007 17 C -0.734553 18 H 0.098262 19 H 0.090845 20 H 0.092338 21 H 0.091394 22 H 0.124426 23 O -0.471124 24 H 0.129827 25 H 0.129827 26 O -0.471124 27 H 0.098262 28 H 0.090845 29 H 0.092338 30 H 0.091394 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.107453 2 C 0.049897 3 C -0.342162 4 C -0.636291 5 C 0.927476 6 C 0.386204 8 C -0.047022 9 C 0.240475 10 C 0.240475 11 C -0.047022 12 C 0.927476 13 C 0.386204 14 C -0.107453 15 C 0.049897 16 C -0.342162 17 C -0.636291 23 O -0.471124 26 O -0.471124 Electronic spatial extent (au): = 7589.5581 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.1024 YY= -110.0862 ZZ= -100.6577 XY= 0.9044 XZ= -15.0586 YZ= 1.5998 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.5130 YY= -14.4707 ZZ= -5.0423 XY= 0.9044 XZ= -15.0586 YZ= 1.5998 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7629.5128 YYYY= -142.4141 ZZZZ= -1284.5783 XXXY= 116.1249 XXXZ= 693.4646 YYYX= 155.6879 YYYZ= -13.8905 ZZZX= 777.2567 ZZZY= -0.7827 XXYY= -1705.4207 XXZZ= -1561.8148 YYZZ= -278.8190 XXYZ= 9.4568 YYXZ= 358.7886 ZZXY= 48.5512 N-N= 1.093497147007D+03 E-N=-3.974044927482D+03 KE= 7.644546234509D+02 Symmetry AG KE= 3.827467028438D+02 Symmetry AU KE= 3.817079206071D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C16H12O2\BESSELMAN\24-Dec -2024\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C16H12O2 1,4-di phenylbut-2-ene-1,4-dione Ci\\0,1\C\C,1,1.394221037\C,2,1.3900854,1,11 9.9449503\C,3,1.390380752,2,120.0886005,1,-0.3828154,0\C,4,1.399545675 ,3,120.4171052,2,0.44502463,0\C,1,1.385360994,2,120.0298877,3,-0.07777 301,0\H,6,1.082163659,1,121.1061436,2,-179.5314871,0\C,5,1.495470616,6 ,117.8563884,1,-179.4716687,0\C,8,1.493480909,5,119.0602357,6,-171.128 0162,0\C,9,1.33461444,8,121.0927294,5,-172.8781737,0\C,10,1.493480909, 9,121.0927294,8,180.,0\C,11,1.495470616,10,119.0602357,9,172.8781737,0 \C,12,1.400955965,11,117.8563884,10,171.1280162,0\C,13,1.385360994,12, 120.5817755,11,179.4716687,0\C,14,1.394221037,13,120.0298877,12,-0.479 22721,0\C,15,1.3900854,14,119.9449503,13,0.07777301,0\C,16,1.390380752 ,15,120.0886005,14,0.3828154,0\H,17,1.081451265,16,118.7930816,15,-179 .5732399,0\H,16,1.083214403,15,120.1492901,14,-179.6501864,0\H,15,1.08 3642372,14,120.0526178,13,-179.8770052,0\H,14,1.083405352,13,119.94526 92,12,179.6062212,0\H,13,1.082163659,12,118.31208,17,-179.5955952,0\O, 11,1.220831415,10,120.3051828,9,-7.52694344,0\H,10,1.081829005,9,118.4 886327,8,0.56014421,0\H,9,1.081829005,8,120.4162483,5,7.69271528,0\O,8 ,1.220831415,5,120.6333254,6,8.46549925,0\H,4,1.081451265,5,120.783978 8,6,-179.1584512,0\H,3,1.083214403,4,119.7621012,5,-179.5878489,0\H,2, 1.083642372,1,120.0526178,6,179.8770052,0\H,1,1.083405352,2,120.024787 9,3,-179.9922562,0\\Version=ES64L-G16RevC.01\State=1-AG\HF=-767.583570 7\RMSD=3.884e-09\Dipole=0.,0.,0.\Quadrupole=14.5074521,-10.7586472,-3. 7488049,0.6723864,-11.1956675,1.189388\PG=CI [X(C16H12O2)]\\@ The archive entry for this job was punched. Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 0 hours 40 minutes 1.3 seconds. Elapsed time: 0 days 0 hours 40 minutes 8.6 seconds. File lengths (MBytes): RWF= 183 Int= 0 D2E= 0 Chk= 25 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 24 10:23:35 2024.