Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/198995/Gau-1560205.inp" -scrdir="/scratch/webmo-1704971/198995/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1560207. 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 25-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 cis-1,4-diphenylbut-2-ene-1,4-dione C1 ----------------------------------------------- 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 1.39409 B2 1.39111 B3 1.3896 B4 1.39644 B5 1.38634 B6 1.08244 B7 1.48869 B8 1.50893 B9 1.334 B10 1.48802 B11 1.49625 B12 1.40026 B13 1.38588 B14 1.39383 B15 1.39031 B16 1.39032 B17 1.08182 B18 1.08329 B19 1.08362 B20 1.08341 B21 1.08225 B22 1.22086 B23 1.08224 B24 1.08731 B25 1.21559 B26 1.08304 B27 1.08336 B28 1.08375 B29 1.08346 A1 120.07501 A2 119.92178 A3 120.28194 A4 120.04557 A5 121.245 A6 118.62993 A7 119.71257 A8 127.42906 A9 122.2962 A10 119.36111 A11 117.85173 A12 120.55486 A13 120.0471 A14 119.93207 A15 120.06153 A16 118.88819 A17 120.12961 A18 120.0647 A19 119.92762 A20 118.33913 A21 120.07289 A22 118.72703 A23 113.49821 A24 122.52977 A25 119.87452 A26 119.96894 A27 119.97232 A28 119.99279 D1 -0.07552 D2 0.17492 D3 -0.12202 D4 -179.97787 D5 -179.29065 D6 174.15833 D7 93.92469 D8 -6.31053 D9 172.49632 D10 166.85869 D11 179.37635 D12 -0.62491 D13 0.05835 D14 0.51688 D15 -179.17065 D16 -179.37597 D17 -179.77591 D18 179.56712 D19 -179.29451 D20 -8.37043 D21 174.14015 D22 -91.93679 D23 1.22545 D24 179.33702 D25 179.87866 D26 179.96639 D27 179.87324 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 1.394088 3 6 0 1.203821 0.000000 2.091217 4 6 0 2.407213 -0.001587 1.396349 5 6 0 2.414011 0.000497 -0.000078 6 6 0 1.200055 0.002556 -0.694127 7 1 0 1.222712 0.002961 -1.776331 8 6 0 3.681749 0.019530 -0.780257 9 6 0 5.001200 0.151176 -0.060126 10 6 0 5.808140 -0.832805 0.340119 11 6 0 5.425366 -2.266967 0.235879 12 6 0 6.440731 -3.321611 0.544955 13 6 0 5.988303 -4.636085 0.712863 14 6 0 6.881940 -5.659049 0.987835 15 6 0 8.245362 -5.386912 1.086726 16 6 0 8.708039 -4.087751 0.910425 17 6 0 7.811058 -3.058817 0.646384 18 1 0 8.193028 -2.057457 0.499017 19 1 0 9.768040 -3.874360 0.976578 20 1 0 8.944738 -6.187176 1.298122 21 1 0 6.519982 -6.671243 1.122798 22 1 0 4.927556 -4.830000 0.620840 23 8 0 4.288025 -2.574938 -0.083672 24 1 0 6.771422 -0.576581 0.761632 25 1 0 5.337054 1.179974 0.044841 26 8 0 3.701153 0.058673 -1.995063 27 1 0 3.343628 -0.014055 1.940360 28 1 0 1.204460 -0.003618 3.174571 29 1 0 -0.938816 -0.001449 1.935509 30 1 0 -0.938373 -0.002076 -0.541614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394088 0.000000 3 C 2.412959 1.391105 0.000000 4 C 2.782888 2.407215 1.389603 0.000000 5 C 2.414011 2.787678 2.416211 1.396445 0.000000 6 C 1.386344 2.408480 2.785347 2.413988 1.398356 7 H 2.156475 3.398027 3.867595 3.386585 2.138755 8 C 3.763570 4.275913 3.792871 2.522400 1.488691 9 C 5.003846 5.210527 4.367061 2.978829 2.592269 10 C 5.877392 5.961451 4.995964 3.656890 3.511443 11 C 5.884673 5.992928 5.138372 3.948149 3.776947 12 C 7.267262 7.296379 6.391342 5.293080 5.248613 13 C 7.606657 7.603757 6.803265 5.896603 5.897605 14 C 8.964472 8.919135 8.092177 7.224744 7.277968 15 C 9.908874 9.853897 8.922506 7.948683 8.013112 16 C 9.662739 9.631904 8.626544 7.525507 7.560262 17 C 8.413490 8.421880 7.422903 6.253850 6.237422 18 H 8.462142 8.494703 7.457697 6.205437 6.154779 19 H 10.553624 10.516634 9.465672 8.328046 8.369594 20 H 10.953292 10.876521 9.941426 9.000577 9.089720 21 H 9.395548 9.332162 8.585155 7.840536 7.914035 22 H 6.927853 6.943170 6.273524 5.501555 5.480615 23 O 5.002446 5.215480 4.568672 3.514263 3.186186 24 H 6.838471 6.825291 5.753123 4.447449 4.460970 25 H 5.466123 5.630005 4.760631 3.436078 3.152358 26 O 4.205027 5.018797 4.789342 3.630370 2.374886 27 H 3.865882 3.387987 2.145164 1.083040 2.151673 28 H 3.395385 2.149618 1.083360 2.146787 3.397268 29 H 2.151180 1.083750 2.148287 3.389189 3.871428 30 H 1.083464 2.151160 3.394230 3.866348 3.395843 6 7 8 9 10 6 C 0.000000 7 H 1.082441 0.000000 8 C 2.483246 2.653168 0.000000 9 C 3.856521 4.152626 1.508931 0.000000 10 C 4.796034 5.118986 2.550148 1.334004 0.000000 11 C 4.885581 5.183036 3.049722 2.472843 1.488020 12 C 6.328515 6.608243 4.531158 3.807705 2.576099 13 C 6.813511 7.101246 5.405955 4.948712 3.825747 14 C 8.195522 8.469111 6.753786 6.196298 4.986503 15 C 9.047328 9.304055 7.317226 6.519990 5.218943 16 C 8.699139 8.943305 6.707589 5.714116 4.396514 17 C 7.407722 7.658351 5.344410 4.324178 3.010085 18 H 7.387078 7.616287 5.128553 3.921538 2.685649 19 H 9.551550 9.779303 7.435845 6.324750 5.033582 20 H 10.112466 10.363385 8.398923 7.587558 6.278958 21 H 8.725963 9.000612 7.512897 7.088823 5.933521 22 H 6.243156 6.544449 5.199331 5.028046 4.102658 23 O 4.068377 4.348195 2.753918 2.817955 2.350612 24 H 5.787466 6.129054 3.504119 2.082931 1.082237 25 H 4.364304 4.650789 2.183450 1.087309 2.088154 26 O 2.819766 2.488698 1.215591 2.332951 3.269128 27 H 3.396425 4.279295 2.741754 2.603228 3.050400 28 H 3.868705 4.950940 4.666708 4.990237 5.469510 29 H 3.389656 4.295344 5.359612 6.268145 6.982681 30 H 2.143864 2.488943 4.626331 5.961027 6.854414 11 12 13 14 15 11 C 0.000000 12 C 1.496251 0.000000 13 C 2.481357 1.400260 0.000000 14 C 3.767394 2.419592 1.385876 0.000000 15 C 4.290731 2.795653 2.407868 1.393828 0.000000 16 C 3.813949 2.420996 2.781486 2.410312 1.390313 17 C 2.546972 1.398980 2.411354 2.782274 2.408847 18 H 2.788026 2.161189 3.399392 3.863852 3.381332 19 H 4.689474 3.400414 3.864736 3.393348 2.149068 20 H 5.374233 3.879275 3.389531 2.151821 1.083623 21 H 4.624116 3.400032 2.143034 1.083405 2.151219 22 H 2.639156 2.137919 1.082246 2.154443 3.396327 23 O 1.220862 2.363649 2.788143 4.169924 4.993751 24 H 2.223891 2.773354 4.134638 5.088699 5.041574 25 H 3.453360 4.661811 5.890409 7.074471 7.257256 26 O 3.654944 5.038184 5.882574 7.190787 7.733152 27 H 3.509203 4.741216 5.464816 6.730001 7.322792 28 H 5.619138 6.733684 7.099642 8.306594 9.105672 29 H 6.965927 8.210654 8.423758 9.699008 10.680485 30 H 6.799368 8.164014 8.427728 9.772300 10.769816 16 17 18 19 20 16 C 0.000000 17 C 1.390322 0.000000 18 H 2.134616 1.081823 0.000000 19 H 1.083289 2.145674 2.451503 0.000000 20 H 2.148004 3.390667 4.272964 2.475951 0.000000 21 H 3.392216 3.865678 4.947242 4.288801 2.478811 22 H 3.863528 3.384129 4.285457 4.946725 4.293995 23 O 4.776333 3.630274 3.982005 5.730898 6.053313 24 H 4.012597 2.693626 2.069522 4.461084 6.040687 25 H 6.313612 4.944684 4.340947 6.785872 8.298253 26 O 7.120645 5.795455 5.556561 7.817065 8.794935 27 H 6.814152 5.559037 5.456156 7.556713 8.360163 28 H 8.837998 7.705396 7.759957 9.651359 10.083123 29 H 10.526655 9.357865 9.470018 11.426100 11.677077 30 H 10.576125 9.343851 9.417536 11.485938 11.803219 21 22 23 24 25 21 H 0.000000 22 H 2.485550 0.000000 23 O 4.818394 2.447579 0.000000 24 H 6.110529 4.638021 3.297762 0.000000 25 H 8.012672 6.051384 3.900813 2.378379 0.000000 26 O 7.934647 5.678568 3.306620 4.174861 2.845117 27 H 7.421306 5.238634 3.398046 3.668189 2.998741 28 H 8.770506 6.608854 5.170707 6.094394 5.317371 29 H 10.038940 7.710874 6.166020 7.820264 6.660100 30 H 10.142737 7.685653 5.843335 7.840245 6.412656 26 27 28 29 30 26 O 0.000000 27 H 3.952299 0.000000 28 H 5.741295 2.469701 0.000000 29 H 6.081310 4.282465 2.475663 0.000000 30 H 4.862243 4.949330 4.289728 2.477123 0.000000 Stoichiometry C16H12O2 Framework group C1[X(C16H12O2)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.611584 -0.888490 -0.722213 2 6 0 -4.527583 -1.672912 0.427181 3 6 0 -3.509572 -1.451933 1.349133 4 6 0 -2.574859 -0.448960 1.122518 5 6 0 -2.654703 0.341598 -0.025829 6 6 0 -3.681945 0.115063 -0.947162 7 1 0 -3.729020 0.735801 -1.832683 8 6 0 -1.684969 1.438777 -0.294184 9 6 0 -0.648478 1.791428 0.744178 10 6 0 0.602817 1.336639 0.827805 11 6 0 1.121276 0.266560 -0.066810 12 6 0 2.577205 -0.076763 -0.032644 13 6 0 2.985898 -1.257531 -0.664692 14 6 0 4.322634 -1.623047 -0.678327 15 6 0 5.275537 -0.806970 -0.071079 16 6 0 4.883564 0.373771 0.549549 17 6 0 3.541300 0.735321 0.574138 18 1 0 3.259038 1.664778 1.050350 19 1 0 5.622701 1.015456 1.013695 20 1 0 6.321272 -1.090679 -0.084726 21 1 0 4.626681 -2.542385 -1.164269 22 1 0 2.233257 -1.872359 -1.140900 23 8 0 0.359238 -0.333520 -0.808232 24 1 0 1.260010 1.756989 1.577898 25 1 0 -0.968900 2.573275 1.428492 26 8 0 -1.765227 2.157691 -1.271109 27 1 0 -1.775616 -0.286162 1.835037 28 1 0 -3.441670 -2.063542 2.240757 29 1 0 -5.255267 -2.456743 0.602109 30 1 0 -5.403802 -1.063104 -1.440401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0350075 0.1931540 0.1802142 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 594 symmetry adapted cartesian basis functions of A symmetry. There are 558 symmetry adapted basis functions of A symmetry. 558 basis functions, 852 primitive gaussians, 594 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1140.3443418143 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 558 RedAO= T EigKep= 1.39D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 9.45D-07 NBFU= 556 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. 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) = -767.575415339 A.U. after 15 cycles NFock= 15 Conv=0.94D-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 0.15529825D+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= 3.04D+02 3.11D+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= 1.09D+00 3.28D-01. 3 vectors produced by pass 2 Test12= 1.02D-12 3.33D-08 XBig12= 6.49D-03 2.89D-02. 3 vectors produced by pass 3 Test12= 1.02D-12 3.33D-08 XBig12= 4.45D-05 3.02D-03. 3 vectors produced by pass 4 Test12= 1.02D-12 3.33D-08 XBig12= 2.00D-07 1.07D-04. 3 vectors produced by pass 5 Test12= 1.02D-12 3.33D-08 XBig12= 5.11D-10 5.92D-06. 3 vectors produced by pass 6 Test12= 1.02D-12 3.33D-08 XBig12= 1.68D-12 3.13D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-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 = 50.0386 Anisotropy = 185.8509 XX= 31.9173 YX= -62.0750 ZX= -87.3275 XY= -61.8234 YY= 92.8164 ZY= 34.2647 XZ= -87.5013 YZ= 32.6718 ZZ= 25.3820 Eigenvalues: -61.5979 37.7744 173.9392 2 C Isotropic = 45.1760 Anisotropy = 190.4406 XX= 35.8746 YX= -100.7900 ZX= -29.0326 XY= -103.3633 YY= 37.1474 ZY= 56.0213 XZ= -28.6310 YZ= 56.4567 ZZ= 62.5058 Eigenvalues: -68.8036 32.1951 172.1363 3 C Isotropic = 50.9707 Anisotropy = 184.0832 XX= 85.3808 YX= -46.0678 ZX= -43.9084 XY= -46.6335 YY= 63.5170 ZY= 90.7188 XZ= -42.7875 YZ= 89.5224 ZZ= 4.0143 Eigenvalues: -61.6426 40.8619 173.6929 4 C Isotropic = 47.0535 Anisotropy = 185.9837 XX= 31.1594 YX= -61.6963 ZX= -85.6971 XY= -67.4396 YY= 84.5123 ZY= 33.5368 XZ= -74.6614 YZ= 42.7740 ZZ= 25.4889 Eigenvalues: -54.7405 24.8584 171.0427 5 C Isotropic = 41.8027 Anisotropy = 182.0515 XX= 38.5998 YX= -90.2277 ZX= -29.2933 XY= -87.2467 YY= 41.9743 ZY= 55.1286 XZ= -35.6544 YZ= 58.2411 ZZ= 44.8338 Eigenvalues: -52.1101 14.3477 163.1703 6 C Isotropic = 49.8925 Anisotropy = 201.0630 XX= 75.9339 YX= -59.0677 ZX= -51.0605 XY= -51.3422 YY= 69.8940 ZY= 89.6206 XZ= -57.1889 YZ= 84.1970 ZZ= 3.8496 Eigenvalues: -57.7959 23.5390 183.9345 7 H Isotropic = 23.1958 Anisotropy = 6.9453 XX= 25.1595 YX= 3.4217 ZX= 2.0714 XY= 3.1568 YY= 22.8930 ZY= -0.2351 XZ= 1.6884 YZ= -0.2321 ZZ= 21.5350 Eigenvalues: 19.5840 22.1774 27.8261 8 C Isotropic = -19.3121 Anisotropy = 150.0835 XX= -34.8264 YX= -75.1736 ZX= -49.4361 XY= -72.0208 YY= -7.1541 ZY= 24.0406 XZ= -54.2551 YZ= 19.7131 ZZ= -15.9559 Eigenvalues: -105.0420 -33.6379 80.7435 9 C Isotropic = 26.6912 Anisotropy = 166.4860 XX= 41.1186 YX= 23.7979 ZX= -18.4646 XY= 29.6167 YY= 29.9446 ZY= -103.3238 XZ= -26.7405 YZ= -106.7164 ZZ= 9.0103 Eigenvalues: -86.0742 28.4659 137.6818 10 C Isotropic = 54.4821 Anisotropy = 135.5296 XX= 64.9661 YX= -5.3952 ZX= -42.4255 XY= 1.4537 YY= 70.8159 ZY= -77.5294 XZ= -41.8244 YZ= -92.1650 ZZ= 27.6643 Eigenvalues: -49.0265 67.6377 144.8352 11 C Isotropic = -8.9934 Anisotropy = 152.8035 XX= -59.1913 YX= 44.5639 ZX= 4.6138 XY= 44.3162 YY= 10.1114 ZY= -67.4298 XZ= 3.7664 YZ= -75.4540 ZZ= 22.0996 Eigenvalues: -95.1309 -24.7250 92.8756 12 C Isotropic = 40.0198 Anisotropy = 179.1480 XX= -44.7975 YX= 19.3625 ZX= -21.3962 XY= 22.7650 YY= 39.1976 ZY= -67.7279 XZ= -15.1404 YZ= -51.7493 ZZ= 125.6594 Eigenvalues: -49.9039 10.5115 159.4518 13 C Isotropic = 47.5743 Anisotropy = 201.4332 XX= -6.1019 YX= -27.9277 ZX= -43.9178 XY= -14.6586 YY= 26.5636 ZY= -92.0670 XZ= -45.2217 YZ= -91.1969 ZZ= 122.2613 Eigenvalues: -61.5407 22.4006 181.8631 14 C Isotropic = 49.4038 Anisotropy = 185.9280 XX= 32.4208 YX= 30.7069 ZX= -2.7539 XY= 30.7342 YY= -1.8167 ZY= -96.4159 XZ= -2.7793 YZ= -96.1111 ZZ= 117.6074 Eigenvalues: -62.3401 37.1958 173.3558 15 C Isotropic = 45.0247 Anisotropy = 192.1762 XX= -60.9281 YX= 34.2951 ZX= -13.6822 XY= 30.3593 YY= 59.8899 ZY= -60.8169 XZ= -11.6387 YZ= -61.4461 ZZ= 136.1122 Eigenvalues: -69.0719 31.0038 173.1421 16 C Isotropic = 50.8309 Anisotropy = 183.6248 XX= -6.1950 YX= -32.5049 ZX= -43.0223 XY= -33.7999 YY= 38.0964 ZY= -81.5912 XZ= -42.9389 YZ= -82.1513 ZZ= 120.5912 Eigenvalues: -60.8776 40.1228 173.2474 17 C Isotropic = 49.8660 Anisotropy = 183.7931 XX= 25.9451 YX= 35.0383 ZX= 0.1941 XY= 22.9461 YY= 4.0642 ZY= -90.9505 XZ= -14.3700 YZ= -90.9593 ZZ= 119.5887 Eigenvalues: -52.2548 29.4580 172.3947 18 H Isotropic = 23.7095 Anisotropy = 8.0182 XX= 28.9800 YX= 0.7334 ZX= 1.4117 XY= -0.3197 YY= 21.2507 ZY= 1.0967 XZ= 0.0281 YZ= 0.9210 ZZ= 20.8978 Eigenvalues: 20.0302 22.0434 29.0550 19 H Isotropic = 24.2753 Anisotropy = 5.6294 XX= 26.2836 YX= -1.9976 ZX= -0.3739 XY= -2.0998 YY= 24.5967 ZY= 1.7922 XZ= -0.8203 YZ= 1.7170 ZZ= 21.9457 Eigenvalues: 21.0385 23.7592 28.0282 20 H Isotropic = 24.1433 Anisotropy = 5.3585 XX= 23.6279 YX= 0.7171 ZX= 0.7632 XY= 0.3749 YY= 25.8693 ZY= 2.8030 XZ= 0.7060 YZ= 2.7447 ZZ= 22.9326 Eigenvalues: 21.2100 23.5042 27.7156 21 H Isotropic = 24.2503 Anisotropy = 5.8033 XX= 27.8476 YX= 0.3032 ZX= 1.1728 XY= 0.3582 YY= 22.9945 ZY= 1.3694 XZ= 1.0651 YZ= 1.4022 ZZ= 21.9088 Eigenvalues: 20.8820 23.7498 28.1192 22 H Isotropic = 23.4327 Anisotropy = 8.4142 XX= 26.6231 YX= -3.1461 ZX= -0.7103 XY= -3.6637 YY= 23.2657 ZY= 2.1763 XZ= -0.6649 YZ= 1.6501 ZZ= 20.4091 Eigenvalues: 19.2858 21.9701 29.0421 23 O Isotropic = -271.1871 Anisotropy = 958.6989 XX= -504.2016 YX= -54.9024 ZX= -259.1791 XY= -61.5471 YY= -137.9155 ZY= -482.9723 XZ= -290.0899 YZ= -507.3184 ZZ= -171.4442 Eigenvalues: -832.8651 -348.6416 367.9455 24 H Isotropic = 24.4035 Anisotropy = 8.8121 XX= 29.5857 YX= -2.4247 ZX= -1.2050 XY= -1.0661 YY= 23.0194 ZY= 0.0544 XZ= -1.8865 YZ= 0.5914 ZZ= 20.6054 Eigenvalues: 20.3464 22.5859 30.2782 25 H Isotropic = 24.8167 Anisotropy = 3.5501 XX= 26.5005 YX= 0.2415 ZX= 0.9276 XY= 1.8511 YY= 24.1773 ZY= -1.5545 XZ= 1.9942 YZ= -1.6551 ZZ= 23.7724 Eigenvalues: 21.6916 25.5752 27.1835 26 O Isotropic = -270.7556 Anisotropy = 938.8120 XX= -73.8197 YX= -249.0312 ZX= -250.7505 XY= -257.3243 YY= -270.8673 ZY= 436.8482 XZ= -218.6403 YZ= 436.5084 ZZ= -467.5798 Eigenvalues: -817.8752 -349.5107 355.1190 27 H Isotropic = 23.9011 Anisotropy = 8.5292 XX= 24.2866 YX= 3.6174 ZX= -1.6252 XY= 3.7255 YY= 24.6918 ZY= -2.9611 XZ= -2.0974 YZ= -2.1042 ZZ= 22.7251 Eigenvalues: 20.6254 21.4908 29.5873 28 H Isotropic = 24.3580 Anisotropy = 5.8953 XX= 25.9266 YX= 2.9865 ZX= 1.4823 XY= 3.1359 YY= 23.7568 ZY= -0.1627 XZ= 1.1442 YZ= -0.1775 ZZ= 23.3906 Eigenvalues: 21.2019 23.5839 28.2882 29 H Isotropic = 24.1270 Anisotropy = 5.2856 XX= 23.8807 YX= 0.4788 ZX= 2.3799 XY= 0.3798 YY= 22.5087 ZY= -1.3883 XZ= 2.1833 YZ= -1.5122 ZZ= 25.9916 Eigenvalues: 21.2430 23.4873 27.6507 30 H Isotropic = 24.1300 Anisotropy = 5.2603 XX= 23.4864 YX= 2.1341 ZX= 0.0859 XY= 2.2241 YY= 24.7544 ZY= -2.3519 XZ= -0.1368 YZ= -2.5459 ZZ= 24.1492 Eigenvalues: 20.9892 23.7639 27.6369 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.11804 -19.11617 -10.27124 -10.27113 -10.20927 Alpha occ. eigenvalues -- -10.19788 -10.19714 -10.19698 -10.19470 -10.19162 Alpha occ. eigenvalues -- -10.18994 -10.18911 -10.18888 -10.18780 -10.18744 Alpha occ. eigenvalues -- -10.18398 -10.18278 -10.18207 -1.05452 -1.04879 Alpha occ. eigenvalues -- -0.87896 -0.87162 -0.81755 -0.78177 -0.76958 Alpha occ. eigenvalues -- -0.76724 -0.75986 -0.69030 -0.64903 -0.63054 Alpha occ. eigenvalues -- -0.62109 -0.61064 -0.57711 -0.55475 -0.54100 Alpha occ. eigenvalues -- -0.51023 -0.49912 -0.48511 -0.47131 -0.46795 Alpha occ. eigenvalues -- -0.46178 -0.44857 -0.44405 -0.44150 -0.43783 Alpha occ. eigenvalues -- -0.43455 -0.42087 -0.40963 -0.39885 -0.37958 Alpha occ. eigenvalues -- -0.37637 -0.37116 -0.36557 -0.36180 -0.35506 Alpha occ. eigenvalues -- -0.29963 -0.27683 -0.27579 -0.27319 -0.26672 Alpha occ. eigenvalues -- -0.26418 -0.25803 Alpha virt. eigenvalues -- -0.09236 -0.06718 -0.03369 -0.02532 -0.01987 Alpha virt. eigenvalues -- -0.00748 0.00294 0.00811 0.01973 0.02365 Alpha virt. eigenvalues -- 0.02848 0.02931 0.03596 0.04033 0.04618 Alpha virt. eigenvalues -- 0.04861 0.05555 0.05587 0.05749 0.06472 Alpha virt. eigenvalues -- 0.07001 0.07220 0.07267 0.08203 0.08678 Alpha virt. eigenvalues -- 0.09426 0.10239 0.10318 0.10450 0.10834 Alpha virt. eigenvalues -- 0.11739 0.12633 0.13040 0.13325 0.13496 Alpha virt. eigenvalues -- 0.13760 0.13872 0.14069 0.14524 0.14924 Alpha virt. eigenvalues -- 0.15063 0.15469 0.15560 0.16143 0.16850 Alpha virt. eigenvalues -- 0.16900 0.17011 0.17132 0.18162 0.18557 Alpha virt. eigenvalues -- 0.18712 0.19025 0.19393 0.19475 0.19640 Alpha virt. eigenvalues -- 0.19892 0.20123 0.20220 0.21224 0.21284 Alpha virt. eigenvalues -- 0.21437 0.21801 0.22229 0.22593 0.22874 Alpha virt. eigenvalues -- 0.23116 0.23497 0.23634 0.23825 0.24339 Alpha virt. eigenvalues -- 0.24850 0.25201 0.25318 0.25804 0.26029 Alpha virt. eigenvalues -- 0.26715 0.26961 0.27635 0.28011 0.28165 Alpha virt. eigenvalues -- 0.28519 0.29062 0.29698 0.29991 0.30629 Alpha virt. eigenvalues -- 0.30789 0.31418 0.32148 0.32703 0.32840 Alpha virt. eigenvalues -- 0.33401 0.33874 0.34227 0.35062 0.36062 Alpha virt. eigenvalues -- 0.36658 0.37202 0.37823 0.38287 0.40957 Alpha virt. eigenvalues -- 0.41471 0.43797 0.44535 0.45208 0.45695 Alpha virt. eigenvalues -- 0.46320 0.46849 0.47260 0.48704 0.49022 Alpha virt. eigenvalues -- 0.49810 0.50153 0.50631 0.50854 0.51212 Alpha virt. eigenvalues -- 0.51409 0.52094 0.52616 0.52866 0.53171 Alpha virt. eigenvalues -- 0.53311 0.54238 0.54390 0.54611 0.55333 Alpha virt. eigenvalues -- 0.55960 0.57205 0.58062 0.58443 0.58912 Alpha virt. eigenvalues -- 0.59973 0.60274 0.61269 0.62010 0.62358 Alpha virt. eigenvalues -- 0.62816 0.63386 0.63659 0.63818 0.63869 Alpha virt. eigenvalues -- 0.64623 0.65006 0.65262 0.65681 0.66163 Alpha virt. eigenvalues -- 0.66297 0.67229 0.67524 0.68135 0.69085 Alpha virt. eigenvalues -- 0.69785 0.69897 0.70465 0.70842 0.71300 Alpha virt. eigenvalues -- 0.72004 0.72555 0.73604 0.74096 0.74962 Alpha virt. eigenvalues -- 0.75387 0.76030 0.76565 0.77077 0.77470 Alpha virt. eigenvalues -- 0.77641 0.78228 0.78995 0.79134 0.79540 Alpha virt. eigenvalues -- 0.80099 0.80358 0.81311 0.81625 0.81842 Alpha virt. eigenvalues -- 0.82316 0.82683 0.83003 0.83514 0.84130 Alpha virt. eigenvalues -- 0.84909 0.85212 0.86314 0.86968 0.87853 Alpha virt. eigenvalues -- 0.88928 0.89720 0.90019 0.91410 0.92228 Alpha virt. eigenvalues -- 0.93180 0.95831 0.96411 0.98681 0.99600 Alpha virt. eigenvalues -- 1.01398 1.01931 1.02471 1.03830 1.04944 Alpha virt. eigenvalues -- 1.06191 1.07287 1.08085 1.09285 1.09812 Alpha virt. eigenvalues -- 1.11038 1.13925 1.14916 1.15108 1.15194 Alpha virt. eigenvalues -- 1.16436 1.18266 1.18839 1.19445 1.19937 Alpha virt. eigenvalues -- 1.21140 1.21419 1.22307 1.22531 1.23063 Alpha virt. eigenvalues -- 1.23427 1.25088 1.26210 1.27329 1.28213 Alpha virt. eigenvalues -- 1.29458 1.30774 1.30942 1.31655 1.31937 Alpha virt. eigenvalues -- 1.32509 1.32812 1.33278 1.33699 1.34110 Alpha virt. eigenvalues -- 1.34248 1.34945 1.35741 1.37284 1.38316 Alpha virt. eigenvalues -- 1.40713 1.42045 1.42835 1.43580 1.46285 Alpha virt. eigenvalues -- 1.46955 1.47875 1.48919 1.49804 1.50911 Alpha virt. eigenvalues -- 1.51533 1.53690 1.53843 1.55677 1.55987 Alpha virt. eigenvalues -- 1.56635 1.58957 1.60526 1.60578 1.61674 Alpha virt. eigenvalues -- 1.62412 1.63404 1.63575 1.65771 1.66591 Alpha virt. eigenvalues -- 1.67168 1.71147 1.72122 1.74438 1.75002 Alpha virt. eigenvalues -- 1.76508 1.77097 1.78173 1.78845 1.79254 Alpha virt. eigenvalues -- 1.81655 1.83168 1.86052 1.87955 1.91319 Alpha virt. eigenvalues -- 1.92951 1.95304 1.95690 1.96665 1.98992 Alpha virt. eigenvalues -- 1.99965 2.00950 2.06604 2.10212 2.13141 Alpha virt. eigenvalues -- 2.15434 2.18466 2.19944 2.22035 2.23232 Alpha virt. eigenvalues -- 2.23423 2.29403 2.32275 2.33541 2.33882 Alpha virt. eigenvalues -- 2.34390 2.37337 2.40892 2.45904 2.52110 Alpha virt. eigenvalues -- 2.57851 2.59266 2.60036 2.61988 2.63448 Alpha virt. eigenvalues -- 2.64500 2.64873 2.65361 2.65763 2.65996 Alpha virt. eigenvalues -- 2.66660 2.67119 2.71882 2.73234 2.73536 Alpha virt. eigenvalues -- 2.73843 2.75085 2.75534 2.75919 2.76584 Alpha virt. eigenvalues -- 2.78478 2.79022 2.79714 2.82030 2.82812 Alpha virt. eigenvalues -- 2.82972 2.83663 2.83826 2.84628 2.87263 Alpha virt. eigenvalues -- 2.88775 2.90242 2.92653 2.93954 2.96763 Alpha virt. eigenvalues -- 2.97155 2.98788 3.00645 3.03135 3.03570 Alpha virt. eigenvalues -- 3.05983 3.08316 3.09771 3.10403 3.11014 Alpha virt. eigenvalues -- 3.11593 3.12038 3.12335 3.13235 3.14066 Alpha virt. eigenvalues -- 3.15465 3.16909 3.18433 3.20279 3.21181 Alpha virt. eigenvalues -- 3.22639 3.23989 3.26998 3.27778 3.28393 Alpha virt. eigenvalues -- 3.28873 3.28947 3.29216 3.30011 3.30603 Alpha virt. eigenvalues -- 3.32005 3.34074 3.35035 3.36707 3.37309 Alpha virt. eigenvalues -- 3.37819 3.38562 3.39737 3.40013 3.41613 Alpha virt. eigenvalues -- 3.42885 3.44496 3.44696 3.45868 3.46526 Alpha virt. eigenvalues -- 3.48214 3.49364 3.50022 3.51663 3.52034 Alpha virt. eigenvalues -- 3.52599 3.54360 3.55462 3.55884 3.57057 Alpha virt. eigenvalues -- 3.57152 3.57729 3.58618 3.59219 3.60340 Alpha virt. eigenvalues -- 3.61167 3.61810 3.62406 3.63629 3.64072 Alpha virt. eigenvalues -- 3.64954 3.65843 3.66874 3.68348 3.69707 Alpha virt. eigenvalues -- 3.72240 3.73256 3.73470 3.74915 3.75482 Alpha virt. eigenvalues -- 3.75665 3.76024 3.76514 3.78124 3.79381 Alpha virt. eigenvalues -- 3.80257 3.81213 3.84370 3.86257 3.87060 Alpha virt. eigenvalues -- 3.87873 3.89280 3.90989 3.91860 3.91980 Alpha virt. eigenvalues -- 3.92383 3.93608 3.94188 3.94510 3.96345 Alpha virt. eigenvalues -- 3.97238 3.97803 4.06435 4.07453 4.09168 Alpha virt. eigenvalues -- 4.11251 4.12291 4.13666 4.16791 4.21338 Alpha virt. eigenvalues -- 4.34104 4.40579 4.52759 4.53660 4.57325 Alpha virt. eigenvalues -- 4.58373 4.64794 4.65916 4.80012 4.81531 Alpha virt. eigenvalues -- 4.82723 4.91550 5.04600 5.09620 5.14514 Alpha virt. eigenvalues -- 5.28968 5.29786 5.37615 5.45478 6.07227 Alpha virt. eigenvalues -- 6.10090 6.83810 6.84359 6.88232 6.93402 Alpha virt. eigenvalues -- 7.05410 7.06782 7.25661 7.28123 7.30190 Alpha virt. eigenvalues -- 7.32915 23.64909 23.67889 23.82971 23.94291 Alpha virt. eigenvalues -- 23.96557 23.99695 24.00604 24.04103 24.06263 Alpha virt. eigenvalues -- 24.11097 24.12476 24.13198 24.14167 24.17687 Alpha virt. eigenvalues -- 24.18766 24.30522 50.05250 50.07300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.337158 -0.118646 0.965707 -0.797717 0.642326 -1.011583 2 C -0.118646 5.482280 -0.307472 0.734361 -0.767658 0.707720 3 C 0.965707 -0.307472 8.277268 -1.599333 0.334548 -1.706199 4 C -0.797717 0.734361 -1.599333 9.292391 -1.245159 -0.733985 5 C 0.642326 -0.767658 0.334548 -1.245159 8.506966 -1.033907 6 C -1.011583 0.707720 -1.706199 -0.733985 -1.033907 9.437735 7 H -0.084407 0.029324 -0.005812 0.001592 -0.109788 0.491101 8 C -0.105219 -0.040403 0.189802 0.142229 -0.874536 -0.025961 9 C -0.081873 0.045885 -0.199306 0.601442 -1.311302 0.136649 10 C 0.028837 -0.015627 -0.015911 -0.122992 0.953224 -0.184941 11 C 0.004998 -0.013847 0.100093 0.009384 0.090404 -0.102491 12 C -0.013154 0.004696 -0.010414 -0.012607 0.028452 0.028283 13 C 0.010061 -0.000111 -0.014921 0.026664 -0.023669 -0.018768 14 C 0.001106 0.000501 -0.003379 0.015190 -0.021191 -0.000452 15 C 0.000073 0.000055 -0.000035 0.002156 -0.002662 -0.000400 16 C -0.000037 -0.000554 -0.000220 -0.034275 0.054519 0.002272 17 C -0.003542 -0.000626 0.018407 -0.035730 0.054596 0.003503 18 H 0.000007 -0.000007 0.000323 0.001197 -0.001915 -0.000288 19 H -0.000000 -0.000000 -0.000002 -0.000011 0.000015 0.000001 20 H 0.000000 -0.000000 -0.000001 -0.000003 0.000005 0.000000 21 H -0.000000 0.000000 0.000003 0.000000 -0.000010 0.000002 22 H 0.000106 -0.000078 -0.000238 -0.000699 0.000987 0.000135 23 O 0.009691 -0.002665 0.003048 -0.052990 0.121910 -0.039577 24 H 0.000062 -0.000104 0.001262 0.000127 -0.002775 -0.001425 25 H 0.000319 -0.000131 -0.001362 -0.027904 0.030507 0.009018 26 O 0.066672 -0.011930 0.007177 -0.066526 -0.024482 -0.064811 27 H -0.004874 0.021091 -0.083626 0.468229 -0.106650 0.007295 28 H 0.018031 -0.072066 0.414647 -0.055877 0.032592 -0.001279 29 H -0.063980 0.425695 -0.064147 0.017733 -0.002094 0.022272 30 H 0.429711 -0.064949 0.019524 -0.004486 0.011807 -0.059605 7 8 9 10 11 12 1 C -0.084407 -0.105219 -0.081873 0.028837 0.004998 -0.013154 2 C 0.029324 -0.040403 0.045885 -0.015627 -0.013847 0.004696 3 C -0.005812 0.189802 -0.199306 -0.015911 0.100093 -0.010414 4 C 0.001592 0.142229 0.601442 -0.122992 0.009384 -0.012607 5 C -0.109788 -0.874536 -1.311302 0.953224 0.090404 0.028452 6 C 0.491101 -0.025961 0.136649 -0.184941 -0.102491 0.028283 7 H 0.535441 0.011056 0.004712 -0.001207 0.000985 0.000081 8 C 0.011056 6.110766 1.450771 -1.222113 -0.276634 -0.035636 9 C 0.004712 1.450771 8.366379 -1.518829 -0.818349 -0.214221 10 C -0.001207 -1.222113 -1.518829 7.658314 0.631460 -0.353742 11 C 0.000985 -0.276634 -0.818349 0.631460 5.561302 0.069445 12 C 0.000081 -0.035636 -0.214221 -0.353742 0.069445 6.931328 13 C -0.000031 0.059958 -0.054782 -0.473582 -0.734207 0.541184 14 C 0.000006 0.007971 -0.001183 0.027504 0.250360 -0.350796 15 C -0.000001 0.003455 -0.005982 -0.041763 -0.131896 -0.413174 16 C 0.000002 -0.057731 -0.248507 -0.101721 0.210819 -0.336783 17 C 0.000049 -0.097547 -0.093422 0.556912 0.405231 -0.424597 18 H -0.000000 -0.000372 -0.003689 -0.012676 0.008568 -0.076546 19 H -0.000000 0.000012 0.000214 0.003160 0.003297 0.021726 20 H 0.000000 -0.000004 -0.000026 0.000054 -0.000708 -0.002329 21 H -0.000000 0.000010 0.000048 0.000146 0.003802 0.020980 22 H -0.000000 -0.000110 0.002133 0.011902 -0.016856 -0.053196 23 O -0.000060 0.022718 -0.129874 0.001093 0.410128 -0.079566 24 H 0.000001 0.016633 -0.048800 0.343357 -0.023876 0.054477 25 H 0.000009 -0.084668 0.357257 0.010160 0.033117 0.002241 26 O 0.009632 0.539396 -0.130816 -0.017294 -0.003051 -0.002360 27 H -0.000368 0.022014 0.043717 -0.023974 -0.011574 -0.002332 28 H 0.000092 0.000951 0.000342 0.000158 -0.000319 0.000063 29 H -0.000342 0.000838 -0.000132 0.000017 0.000010 -0.000003 30 H -0.005503 0.005005 0.000365 -0.000392 -0.000025 -0.000003 13 14 15 16 17 18 1 C 0.010061 0.001106 0.000073 -0.000037 -0.003542 0.000007 2 C -0.000111 0.000501 0.000055 -0.000554 -0.000626 -0.000007 3 C -0.014921 -0.003379 -0.000035 -0.000220 0.018407 0.000323 4 C 0.026664 0.015190 0.002156 -0.034275 -0.035730 0.001197 5 C -0.023669 -0.021191 -0.002662 0.054519 0.054596 -0.001915 6 C -0.018768 -0.000452 -0.000400 0.002272 0.003503 -0.000288 7 H -0.000031 0.000006 -0.000001 0.000002 0.000049 -0.000000 8 C 0.059958 0.007971 0.003455 -0.057731 -0.097547 -0.000372 9 C -0.054782 -0.001183 -0.005982 -0.248507 -0.093422 -0.003689 10 C -0.473582 0.027504 -0.041763 -0.101721 0.556912 -0.012676 11 C -0.734207 0.250360 -0.131896 0.210819 0.405231 0.008568 12 C 0.541184 -0.350796 -0.413174 -0.336783 -0.424597 -0.076546 13 C 10.526513 -1.709113 0.503482 -1.084710 -2.268641 -0.001770 14 C -1.709113 6.976178 0.171320 0.472772 0.019594 0.008442 15 C 0.503482 0.171320 5.366009 0.259343 0.016905 0.016765 16 C -1.084710 0.472772 0.259343 8.312124 -1.370688 -0.045886 17 C -2.268641 0.019594 0.016905 -1.370688 9.624529 0.430432 18 H -0.001770 0.008442 0.016765 -0.045886 0.430432 0.592630 19 H -0.004099 0.015767 -0.066496 0.387860 -0.023118 -0.005970 20 H 0.022200 -0.067033 0.430073 -0.062668 0.017375 -0.000426 21 H -0.052835 0.425927 -0.072937 0.021486 -0.008744 0.000114 22 H 0.436948 -0.075719 0.026762 -0.010771 0.019140 -0.000368 23 O -0.014889 0.052669 -0.002391 -0.016082 -0.071955 0.000296 24 H 0.023052 -0.005165 0.001077 -0.013197 -0.031724 0.000519 25 H -0.000316 -0.000051 0.000039 0.000301 0.002755 0.000082 26 O 0.003958 0.000857 -0.000063 0.000849 0.001433 -0.000028 27 H -0.000665 0.000022 -0.000055 0.000006 -0.001880 0.000003 28 H -0.000092 -0.000008 0.000000 -0.000002 0.000022 -0.000000 29 H 0.000004 0.000001 -0.000000 0.000000 0.000001 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 0.000106 0.009691 0.000062 2 C -0.000000 -0.000000 0.000000 -0.000078 -0.002665 -0.000104 3 C -0.000002 -0.000001 0.000003 -0.000238 0.003048 0.001262 4 C -0.000011 -0.000003 0.000000 -0.000699 -0.052990 0.000127 5 C 0.000015 0.000005 -0.000010 0.000987 0.121910 -0.002775 6 C 0.000001 0.000000 0.000002 0.000135 -0.039577 -0.001425 7 H -0.000000 0.000000 -0.000000 -0.000000 -0.000060 0.000001 8 C 0.000012 -0.000004 0.000010 -0.000110 0.022718 0.016633 9 C 0.000214 -0.000026 0.000048 0.002133 -0.129874 -0.048800 10 C 0.003160 0.000054 0.000146 0.011902 0.001093 0.343357 11 C 0.003297 -0.000708 0.003802 -0.016856 0.410128 -0.023876 12 C 0.021726 -0.002329 0.020980 -0.053196 -0.079566 0.054477 13 C -0.004099 0.022200 -0.052835 0.436948 -0.014889 0.023052 14 C 0.015767 -0.067033 0.425927 -0.075719 0.052669 -0.005165 15 C -0.066496 0.430073 -0.072937 0.026762 -0.002391 0.001077 16 C 0.387860 -0.062668 0.021486 -0.010771 -0.016082 -0.013197 17 C -0.023118 0.017375 -0.008744 0.019140 -0.071955 -0.031724 18 H -0.005970 -0.000426 0.000114 -0.000368 0.000296 0.000519 19 H 0.584782 -0.005610 -0.000387 0.000092 0.000016 -0.000028 20 H -0.005610 0.583151 -0.005648 -0.000338 0.000009 -0.000000 21 H -0.000387 -0.005648 0.582105 -0.005500 0.000153 -0.000001 22 H 0.000092 -0.000338 -0.005500 0.534340 0.007143 -0.000031 23 O 0.000016 0.000009 0.000153 0.007143 8.196054 0.006409 24 H -0.000028 -0.000000 -0.000001 -0.000031 0.006409 0.602731 25 H -0.000000 -0.000000 0.000000 -0.000002 -0.000896 -0.011050 26 O 0.000000 0.000000 0.000000 0.000006 -0.002501 -0.001744 27 H -0.000000 0.000000 -0.000000 0.000008 0.000073 0.000254 28 H -0.000000 0.000000 -0.000000 -0.000000 0.000014 0.000000 29 H -0.000000 -0.000000 0.000000 -0.000000 -0.000002 -0.000000 30 H 0.000000 0.000000 -0.000000 -0.000000 0.000004 0.000000 25 26 27 28 29 30 1 C 0.000319 0.066672 -0.004874 0.018031 -0.063980 0.429711 2 C -0.000131 -0.011930 0.021091 -0.072066 0.425695 -0.064949 3 C -0.001362 0.007177 -0.083626 0.414647 -0.064147 0.019524 4 C -0.027904 -0.066526 0.468229 -0.055877 0.017733 -0.004486 5 C 0.030507 -0.024482 -0.106650 0.032592 -0.002094 0.011807 6 C 0.009018 -0.064811 0.007295 -0.001279 0.022272 -0.059605 7 H 0.000009 0.009632 -0.000368 0.000092 -0.000342 -0.005503 8 C -0.084668 0.539396 0.022014 0.000951 0.000838 0.005005 9 C 0.357257 -0.130816 0.043717 0.000342 -0.000132 0.000365 10 C 0.010160 -0.017294 -0.023974 0.000158 0.000017 -0.000392 11 C 0.033117 -0.003051 -0.011574 -0.000319 0.000010 -0.000025 12 C 0.002241 -0.002360 -0.002332 0.000063 -0.000003 -0.000003 13 C -0.000316 0.003958 -0.000665 -0.000092 0.000004 0.000000 14 C -0.000051 0.000857 0.000022 -0.000008 0.000001 -0.000000 15 C 0.000039 -0.000063 -0.000055 0.000000 -0.000000 0.000000 16 C 0.000301 0.000849 0.000006 -0.000002 0.000000 -0.000000 17 C 0.002755 0.001433 -0.001880 0.000022 0.000001 -0.000001 18 H 0.000082 -0.000028 0.000003 -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 -0.000002 0.000006 0.000008 -0.000000 -0.000000 -0.000000 23 O -0.000896 -0.002501 0.000073 0.000014 -0.000002 0.000004 24 H -0.011050 -0.001744 0.000254 0.000000 -0.000000 0.000000 25 H 0.565094 0.001038 -0.001502 0.000001 0.000000 -0.000002 26 O 0.001038 8.105104 -0.000099 0.000032 0.000001 0.000136 27 H -0.001502 -0.000099 0.572500 -0.005234 -0.000414 0.000108 28 H 0.000001 0.000032 -0.005234 0.587520 -0.005665 -0.000394 29 H 0.000000 0.000001 -0.000414 -0.005665 0.587086 -0.005678 30 H -0.000002 0.000136 0.000108 -0.000394 -0.005678 0.585495 Mulliken charges: 1 1 C -0.229834 2 C -0.034733 3 C -0.319429 4 C -0.522401 5 C 0.664940 6 C 0.139685 7 H 0.123437 8 C 0.237347 9 C -0.148821 10 C -0.119535 11 C 0.340430 12 C 0.678503 13 C 0.303177 14 C -0.212099 15 C -0.059658 16 C -0.338522 17 C -0.738666 18 H 0.090564 19 H 0.088778 20 H 0.091927 21 H 0.091287 22 H 0.124205 23 O -0.417980 24 H 0.089956 25 H 0.115947 26 O -0.410587 27 H 0.107929 28 H 0.086472 29 H 0.088798 30 H 0.088885 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.140949 2 C 0.054065 3 C -0.232957 4 C -0.414472 5 C 0.664940 6 C 0.263122 8 C 0.237347 9 C -0.032875 10 C -0.029579 11 C 0.340430 12 C 0.678503 13 C 0.427383 14 C -0.120813 15 C 0.032269 16 C -0.249744 17 C -0.648101 23 O -0.417980 26 O -0.410587 Electronic spatial extent (au): = 5947.4012 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8636 Y= -1.2721 Z= 3.4593 Tot= 4.1302 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.7498 YY= -103.0926 ZZ= -104.9696 XY= 5.9316 XZ= -0.2301 YZ= 7.4265 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.1875 YY= -6.1552 ZZ= -8.0323 XY= 5.9316 XZ= -0.2301 YZ= 7.4265 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.7680 YYY= -10.5433 ZZZ= -1.7035 XYY= 9.4694 XXY= -39.1135 XXZ= -10.2765 XZZ= -10.4965 YZZ= -3.3848 YYZ= 15.7286 XYZ= 12.7546 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6085.4029 YYYY= -1030.3118 ZZZZ= -532.1880 XXXY= 81.9036 XXXZ= 134.4212 YYYX= 8.1946 YYYZ= 43.9578 ZZZX= 11.4847 ZZZY= -3.0712 XXYY= -1215.9841 XXZZ= -1232.7857 YYZZ= -250.7535 XXYZ= 52.1255 YYXZ= -50.0391 ZZXY= 19.8939 N-N= 1.140344341814D+03 E-N=-4.068040557914D+03 KE= 7.644458651795D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C16H12O2\BESSELMAN\25-Dec -2024\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C16H12O2 cis-1, 4-diphenylbut-2-ene-1,4-dione C1\\0,1\C\C,1,1.394087734\C,2,1.39110517 4,1,120.0750098\C,3,1.389603393,2,119.9217826,1,-0.07552129,0\C,4,1.39 6444717,3,120.2819359,2,0.17492033,0\C,1,1.386343878,2,120.0455724,3,- 0.1220225,0\H,6,1.082441297,1,121.2449996,2,-179.977874,0\C,5,1.488690 765,6,118.6299283,1,-179.2906483,0\C,8,1.508930735,5,119.7125659,6,174 .158332,0\C,9,1.334003631,8,127.4290601,5,93.92468893,0\C,10,1.4880204 3,9,122.2962013,8,-6.31052954,0\C,11,1.496251065,10,119.3611083,9,172. 4963221,0\C,12,1.400259873,11,117.851727,10,166.8586918,0\C,13,1.38587 5533,12,120.5548565,11,179.3763543,0\C,14,1.393827798,13,120.0470977,1 2,-0.62490994,0\C,15,1.390313366,14,119.9320743,13,0.05835377,0\C,16,1 .390322145,15,120.0615259,14,0.51688178,0\H,17,1.081822546,16,118.8881 922,15,-179.1706464,0\H,16,1.083288813,15,120.1296084,14,-179.3759701, 0\H,15,1.083622964,14,120.0647012,13,-179.7759083,0\H,14,1.083405078,1 3,119.9276235,12,179.5671187,0\H,13,1.082245815,12,118.3391316,17,-179 .2945112,0\O,11,1.220862196,10,120.0728936,9,-8.3704343,0\H,10,1.08223 6698,9,118.7270344,8,174.1401522,0\H,9,1.087308898,8,113.4982142,5,-91 .936787,0\O,8,1.215590861,5,122.5297699,6,1.22545308,0\H,4,1.083040113 ,5,119.8745207,6,179.3370229,0\H,3,1.083360331,4,119.9689435,5,179.878 6556,0\H,2,1.083750361,1,119.9723177,6,179.9663891,0\H,1,1.083463618,2 ,119.9927883,3,179.8732404,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-7 67.5754153\RMSD=9.406e-09\Dipole=0.7320208,-0.0901221,1.4479076\Quadru pole=10.434363,0.4746188,-10.9089818,-3.9486961,-0.1637834,2.0553544\P G=C01 [X(C16H12O2)]\\@ The archive entry for this job was punched. REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 53 minutes 21.8 seconds. Elapsed time: 0 days 0 hours 53 minutes 31.0 seconds. File lengths (MBytes): RWF= 181 Int= 0 D2E= 0 Chk= 25 Scr= 1 Normal termination of Gaussian 16 at Wed Dec 25 08:09:45 2024.