Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/632571/Gau-17610.inp" -scrdir="/scratch/webmo-13362/632571/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 17611. 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-Jul-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR SCRF=(PCM,Solvent=chloroform) Geom=Connecti vity ---------------------------------------------------------------------- 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=1,70=2201,72=7,74=-5/1,2,3,8; 4//1; 5/5=2,38=5,53=7/2; 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; ------------------------------------------ C14H14O2 R,S-hydrobenzoin (PCM=chloroform) ------------------------------------------ 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 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 4 A10 3 D9 0 H 4 B12 3 A11 8 D10 0 O 2 B13 1 A12 3 D11 0 H 14 B14 2 A13 1 D12 0 H 2 B15 1 A14 3 D13 0 C 1 B16 2 A15 3 D14 0 C 17 B17 1 A16 2 D15 0 C 18 B18 17 A17 1 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 17 B21 18 A20 19 D19 0 H 22 B22 17 A21 18 D20 0 H 21 B23 22 A22 17 D21 0 H 20 B24 19 A23 18 D22 0 H 19 B25 20 A24 21 D23 0 H 18 B26 19 A25 20 D24 0 O 1 B27 2 A26 3 D25 0 H 28 B28 1 A27 2 D26 0 H 1 B29 2 A28 3 D27 0 Variables: B1 1.55104 B2 1.51426 B3 1.3974 B4 1.39128 B5 1.39203 B6 1.39143 B7 1.39116 B8 1.08432 B9 1.08359 B10 1.08356 B11 1.08374 B12 1.08208 B13 1.4368 B14 0.96471 B15 1.09546 B16 1.5105 B17 1.39626 B18 1.39094 B19 1.39213 B20 1.39157 B21 1.3946 B22 1.08164 B23 1.08379 B24 1.08359 B25 1.08369 B26 1.08508 B27 1.42222 B28 0.96662 B29 1.09762 A1 115.72997 A2 121.74011 A3 120.57667 A4 120.28655 A5 119.57672 A6 120.03102 A7 119.58246 A8 120.1627 A9 120.19874 A10 119.67862 A11 119.82157 A12 103.76465 A13 108.85718 A14 106.68776 A15 113.25641 A16 119.4571 A17 120.7447 A18 120.01496 A19 119.55712 A20 118.91314 A21 119.38512 A22 119.64204 A23 120.19331 A24 120.16525 A25 119.54848 A26 110.8846 A27 106.53324 A28 105.14757 D1 79.20463 D2 -179.78251 D3 0.0101 D4 -0.32682 D5 0.11922 D6 -179.63733 D7 -179.49616 D8 -179.94301 D9 179.96024 D10 -179.22709 D11 123.64703 D12 -171.24589 D13 -120.78807 D14 58.79642 D15 80.78544 D16 -178.69423 D17 -0.58983 D18 0.01122 D19 0.74227 D20 179.23627 D21 179.74918 D22 -179.5318 D23 179.33483 D24 178.87573 D25 -65.2461 D26 -49.07034 D27 176.88542 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 1.551037 3 6 0 1.364122 0.000000 2.208424 4 6 0 2.122992 1.167374 2.327043 5 6 0 3.375705 1.138777 2.931655 6 6 0 3.889186 -0.056642 3.426678 7 6 0 3.138506 -1.223277 3.319364 8 6 0 1.884328 -1.191356 2.718252 9 1 0 1.303038 -2.103661 2.643778 10 1 0 3.525519 -2.157489 3.708766 11 1 0 4.864590 -0.077110 3.898124 12 1 0 3.952130 2.052680 3.015336 13 1 0 1.732791 2.103513 1.949827 14 8 0 -0.773230 1.161735 1.892900 15 1 0 -0.706414 1.312112 2.843470 16 1 0 -0.537109 -0.901435 1.865604 17 6 0 0.718977 -1.187005 -0.596418 18 6 0 0.059174 -2.414075 -0.688673 19 6 0 0.704686 -3.531215 -1.208308 20 6 0 2.019368 -3.430824 -1.655018 21 6 0 2.679329 -2.208180 -1.577207 22 6 0 2.034768 -1.093253 -1.048979 23 1 0 2.548999 -0.143341 -0.992608 24 1 0 3.700651 -2.120264 -1.929007 25 1 0 2.522504 -4.297437 -2.067346 26 1 0 0.177798 -4.475901 -1.274225 27 1 0 -0.971536 -2.496424 -0.359641 28 8 0 0.556390 1.206686 -0.507003 29 1 0 0.118849 1.929748 -0.037869 30 1 0 -1.057917 -0.057565 -0.286814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551037 0.000000 3 C 2.595759 1.514261 0.000000 4 C 3.359313 2.544020 1.397396 0.000000 5 C 4.613761 3.820772 2.422053 1.391281 0.000000 6 C 5.183734 4.318218 2.804158 2.413888 1.392027 7 C 4.729144 3.804419 2.424672 2.780500 2.405386 8 C 3.515525 2.516429 1.396377 2.402834 2.774755 9 H 3.621168 2.705065 2.149105 3.387080 3.859045 10 H 5.553286 4.662600 3.402561 3.864059 3.389944 11 H 6.234225 5.401759 3.887713 3.396086 2.151563 12 H 5.378204 4.687963 3.400351 2.145521 1.083738 13 H 3.350993 2.754335 2.151175 1.082084 2.143331 14 O 2.351720 1.436796 2.453051 2.928585 4.277055 15 H 3.210292 1.972571 2.532200 2.879788 4.086748 16 H 2.140456 1.095456 2.131851 3.401328 4.539718 17 C 1.510504 2.556848 3.113250 4.007615 4.991468 18 C 2.511082 3.293564 3.990466 5.116704 6.060438 19 C 3.798167 4.536524 4.957660 6.048722 6.788406 20 C 4.311321 5.111477 5.208271 6.083664 6.615018 21 C 3.813456 4.673412 4.575678 5.191054 5.658347 22 C 2.536896 3.477869 3.500806 4.063957 4.756629 23 H 2.739199 3.603897 3.416297 3.594376 4.210357 24 H 4.680962 5.504638 5.203193 5.604599 5.861141 25 H 5.394897 6.158221 6.171874 7.023846 7.434405 26 H 4.657140 5.295980 5.793953 6.971331 7.709776 27 H 2.702842 3.290396 4.275791 5.497070 6.553305 28 O 1.422221 2.449733 3.079297 3.238457 4.447192 29 H 1.933775 2.502534 3.212547 3.192273 4.477813 30 H 1.097617 2.121367 3.477901 4.295451 5.607742 6 7 8 9 10 6 C 0.000000 7 C 1.391428 0.000000 8 C 2.410166 1.391157 0.000000 9 H 3.389894 2.144863 1.084317 0.000000 10 H 2.150671 1.083589 2.146634 2.465060 0.000000 11 H 1.083556 2.151285 3.393465 4.285434 2.481319 12 H 2.149978 3.389146 3.858476 4.942764 4.288166 13 H 3.390781 3.862537 3.386680 4.285623 4.946097 14 O 5.057177 4.798412 3.644292 3.941766 5.726593 15 H 4.830440 4.630127 3.604855 3.968031 5.540408 16 H 4.768932 3.965747 2.583490 2.331746 4.634637 17 C 5.245307 4.603127 3.513559 3.417638 5.230021 18 C 6.096113 5.192750 4.053809 3.570544 5.605252 19 C 6.610355 5.634703 4.720632 4.151446 5.832824 20 C 6.380043 5.556097 4.915174 4.555671 5.714897 21 C 5.579582 5.015704 4.485189 4.440925 5.353514 22 C 4.954285 4.507502 3.771510 3.897796 5.098144 23 H 4.618843 4.484070 3.912877 4.314925 5.207044 24 H 5.742599 5.354063 5.075324 5.163254 5.640615 25 H 7.073646 6.232702 5.740815 5.338019 6.240904 26 H 7.443301 6.359750 5.444295 4.716401 6.435252 27 H 6.626867 5.661133 4.396884 3.787938 6.073740 28 O 5.308237 5.216621 4.232765 4.630692 6.156794 29 H 5.492201 5.507350 4.522655 4.986173 6.507548 30 H 6.185778 5.654500 4.355767 4.283572 6.432902 11 12 13 14 15 11 H 0.000000 12 H 2.479497 0.000000 13 H 4.284757 2.462389 0.000000 14 O 6.110702 4.937881 2.677747 0.000000 15 H 5.837664 4.720170 2.715627 0.964707 0.000000 16 H 5.830009 5.495630 3.766862 2.076818 2.425835 17 C 6.214409 5.830403 4.282369 3.733627 4.484434 18 C 7.042169 6.987610 5.492839 4.488189 5.191014 19 C 7.437156 7.717833 6.540717 5.815971 6.470388 20 C 7.083790 7.457653 6.611045 6.440336 7.082494 21 C 6.268658 6.392683 5.650363 5.942907 6.587723 22 C 5.789152 5.485602 4.393557 4.650213 5.333950 23 H 5.411619 4.780680 3.791105 4.589835 5.237513 24 H 6.283685 6.474815 6.062847 6.737515 7.347105 25 H 7.673550 8.258418 7.598255 7.506529 8.124596 26 H 8.250368 8.675730 7.490073 6.535907 7.158095 27 H 7.618531 7.505152 5.814331 4.300627 4.983488 28 O 6.293955 4.965242 2.867792 2.743984 3.582102 29 H 6.483948 4.902164 2.566308 2.261309 3.060170 30 H 7.251908 6.360652 4.178620 2.513741 3.434857 16 17 18 19 20 16 H 0.000000 17 C 2.778642 0.000000 18 C 3.027864 1.396264 0.000000 19 C 4.231635 2.422795 1.390938 0.000000 20 C 5.032709 2.801138 2.410387 1.392127 0.000000 21 C 4.889377 2.418207 2.774365 2.405353 1.391568 22 C 3.891805 1.394599 2.403615 2.781755 2.414903 23 H 4.274125 2.143637 3.383465 3.863380 3.395120 24 H 5.817493 3.396637 3.858123 3.389099 2.149267 25 H 6.030104 3.884730 3.393492 2.151628 1.083595 26 H 4.811073 3.401343 2.146641 1.083691 2.151411 27 H 2.772080 2.151389 1.085083 2.144936 3.390666 28 O 3.356960 2.400872 3.659254 4.791819 4.996473 29 H 3.474059 3.222775 4.392711 5.615626 5.912941 30 H 2.369865 2.128108 2.638660 4.002770 4.766607 21 22 23 24 25 21 C 0.000000 22 C 1.391957 0.000000 23 H 2.149954 1.081639 0.000000 24 H 1.083785 2.145778 2.472118 0.000000 25 H 2.151703 3.397315 4.290952 2.479365 0.000000 26 H 3.389987 3.865408 4.947016 4.288153 2.481640 27 H 3.859322 3.388501 4.281566 4.943049 4.285816 28 O 4.160952 2.787304 2.455377 4.793440 6.049434 29 H 5.103731 3.719090 3.333895 5.727853 6.976687 30 H 4.500807 3.349365 3.676322 5.440174 5.828055 26 27 28 29 30 26 H 0.000000 27 H 2.464906 0.000000 28 O 5.746630 4.008653 0.000000 29 H 6.524139 4.569844 0.966616 0.000000 30 H 4.692938 2.441475 2.062231 2.322964 0.000000 Stoichiometry C14H14O2 Framework group C1[X(C14H14O2)] 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 0.560061 1.690783 0.135392 2 6 0 -0.659226 1.409125 -0.780973 3 6 0 -1.462200 0.170187 -0.444446 4 6 0 -2.393358 0.158199 0.597435 5 6 0 -3.114846 -0.995211 0.888577 6 6 0 -2.916715 -2.154092 0.143273 7 6 0 -1.996592 -2.150478 -0.900486 8 6 0 -1.279480 -0.994701 -1.192456 9 1 0 -0.568576 -0.998300 -2.011203 10 1 0 -1.840760 -3.044887 -1.492022 11 1 0 -3.480066 -3.051324 0.370659 12 1 0 -3.832897 -0.988425 1.700269 13 1 0 -2.559221 1.054055 1.181247 14 8 0 -1.441163 2.610967 -0.688592 15 1 0 -2.289861 2.464972 -1.123398 16 1 0 -0.269739 1.304506 -1.799491 17 6 0 1.568180 0.566004 0.149232 18 6 0 2.492536 0.459561 -0.891820 19 6 0 3.415090 -0.581021 -0.919970 20 6 0 3.432064 -1.524504 0.103538 21 6 0 2.521603 -1.417965 1.150520 22 6 0 1.593382 -0.380923 1.172756 23 1 0 0.888913 -0.298627 1.989392 24 1 0 2.532768 -2.144674 1.954485 25 1 0 4.154480 -2.332009 0.088418 26 1 0 4.126680 -0.648364 -1.734520 27 1 0 2.498002 1.201126 -1.683942 28 8 0 0.140336 1.979879 1.463160 29 1 0 -0.557039 2.645471 1.392430 30 1 0 1.040949 2.579936 -0.292296 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7644176 0.4270786 0.3386054 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 548 symmetry adapted cartesian basis functions of A symmetry. There are 516 symmetry adapted basis functions of A symmetry. 516 basis functions, 784 primitive gaussians, 548 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 1058.2576198224 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 30. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 516 RedAO= T EigKep= 1.25D-06 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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. Inv3: Mode=1 IEnd= 14440908. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2185. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 777 764. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2185. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1012 977. Error on total polarization charges = 0.01507 SCF Done: E(RB3LYP) = -692.575300008 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 516 NBasis= 516 NAE= 57 NBE= 57 NFC= 0 NFV= 0 NROrb= 516 NOA= 57 NOB= 57 NVA= 459 NVB= 459 **** Warning!!: The largest alpha MO coefficient is 0.18233042D+03 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. 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= 8.72D-13 3.33D-08 XBig12= 1.85D+02 3.05D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 8.72D-13 3.33D-08 XBig12= 5.23D-01 1.66D-01. 3 vectors produced by pass 2 Test12= 8.72D-13 3.33D-08 XBig12= 1.64D-03 9.05D-03. 3 vectors produced by pass 3 Test12= 8.72D-13 3.33D-08 XBig12= 3.68D-06 4.04D-04. 3 vectors produced by pass 4 Test12= 8.72D-13 3.33D-08 XBig12= 1.01D-08 1.70D-05. 3 vectors produced by pass 5 Test12= 8.72D-13 3.33D-08 XBig12= 2.96D-11 7.35D-07. 1 vectors produced by pass 6 Test12= 8.72D-13 3.33D-08 XBig12= 8.25D-14 6.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 19 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 100.6010 Anisotropy = 31.9710 XX= 97.0187 YX= -2.9458 ZX= -19.0052 XY= -6.6586 YY= 92.6801 ZY= 13.6713 XZ= -3.0345 YZ= 5.7123 ZZ= 112.1041 Eigenvalues: 88.6551 91.2328 121.9150 2 C Isotropic = 96.2862 Anisotropy = 30.8240 XX= 95.3853 YX= -17.4340 ZX= -1.6898 XY= -11.9453 YY= 106.7246 ZY= -4.7308 XZ= -2.1931 YZ= -0.4003 ZZ= 86.7486 Eigenvalues: 82.8811 89.1418 116.8355 3 C Isotropic = 36.8550 Anisotropy = 194.1189 XX= 79.3302 YX= -67.4002 ZX= 70.3057 XY= -65.6410 YY= -23.7099 ZY= -15.2218 XZ= 84.2257 YZ= -20.5785 ZZ= 54.9447 Eigenvalues: -60.3231 4.6204 166.2676 4 C Isotropic = 50.6178 Anisotropy = 189.4692 XX= 100.3122 YX= -20.9041 ZX= 77.4576 XY= -7.9341 YY= -15.2263 ZY= -67.6970 XZ= 70.7240 YZ= -75.2573 ZZ= 66.7676 Eigenvalues: -61.2526 36.1754 176.9306 5 C Isotropic = 50.2072 Anisotropy = 186.0910 XX= 65.6094 YX= -28.7661 ZX= 110.3458 XY= -26.8377 YY= 49.9732 ZY= -24.3120 XZ= 112.7603 YZ= -26.2110 ZZ= 35.0389 Eigenvalues: -62.2767 38.6304 174.2678 6 C Isotropic = 50.0264 Anisotropy = 186.6998 XX= 84.1048 YX= -66.6687 ZX= 72.2645 XY= -71.4572 YY= -21.5626 ZY= -7.6572 XZ= 74.9762 YZ= -4.2222 ZZ= 87.5369 Eigenvalues: -61.7314 37.3175 174.4929 7 C Isotropic = 50.7617 Anisotropy = 185.2840 XX= 107.3565 YX= -16.2631 ZX= 69.5533 XY= -15.0975 YY= -19.8902 ZY= -70.7105 XZ= 68.1961 YZ= -68.4918 ZZ= 64.8187 Eigenvalues: -61.8589 39.8596 174.2843 8 C Isotropic = 49.3206 Anisotropy = 173.5507 XX= 62.9261 YX= -35.9508 ZX= 102.4671 XY= -18.4806 YY= 55.9646 ZY= -23.0222 XZ= 105.2297 YZ= -32.7226 ZZ= 29.0710 Eigenvalues: -59.3407 42.2813 165.0210 9 H Isotropic = 25.2204 Anisotropy = 8.3547 XX= 24.3631 YX= 2.3985 ZX= 1.8137 XY= 3.5606 YY= 27.5611 ZY= 3.0289 XZ= 1.7564 YZ= 2.2777 ZZ= 23.7369 Eigenvalues: 22.2239 22.6471 30.7902 10 H Isotropic = 24.6763 Anisotropy = 5.5867 XX= 25.0301 YX= 2.6199 ZX= -2.1289 XY= 2.9894 YY= 25.1094 ZY= -0.2135 XZ= -1.8388 YZ= -0.0641 ZZ= 23.8894 Eigenvalues: 21.4417 24.1864 28.4008 11 H Isotropic = 24.3644 Anisotropy = 4.3443 XX= 24.0895 YX= 0.3211 ZX= -2.6463 XY= 0.2436 YY= 24.5258 ZY= 1.6930 XZ= -2.0162 YZ= 2.1259 ZZ= 24.4780 Eigenvalues: 21.2056 24.6270 27.2607 12 H Isotropic = 24.1961 Anisotropy = 5.4639 XX= 23.3495 YX= 1.7009 ZX= -1.5070 XY= 2.0585 YY= 27.0417 ZY= 0.6651 XZ= -0.9952 YZ= 0.8393 ZZ= 22.1969 Eigenvalues: 20.9193 23.8303 27.8387 13 H Isotropic = 23.8787 Anisotropy = 9.9925 XX= 26.6293 YX= 2.8179 ZX= -4.3189 XY= 3.4072 YY= 22.9972 ZY= -2.2659 XZ= -2.8260 YZ= -2.3799 ZZ= 22.0096 Eigenvalues: 19.8545 21.2412 30.5404 14 O Isotropic = 258.3707 Anisotropy = 59.3051 XX= 288.9504 YX= 0.5512 ZX= 19.6590 XY= -0.8209 YY= 278.5132 ZY= -10.2926 XZ= 30.2526 YZ= -29.0537 ZZ= 207.6485 Eigenvalues: 196.2435 280.9611 297.9074 15 H Isotropic = 30.4975 Anisotropy = 15.4120 XX= 37.4724 YX= -3.2917 ZX= 7.1950 XY= -1.0129 YY= 27.8192 ZY= 0.0517 XZ= 5.5693 YZ= -1.8699 ZZ= 26.2008 Eigenvalues: 23.3215 27.3988 40.7722 16 H Isotropic = 26.8718 Anisotropy = 4.9908 XX= 25.4548 YX= -3.2702 ZX= -2.2189 XY= -0.7223 YY= 26.4271 ZY= 1.6952 XZ= -1.5343 YZ= -0.3622 ZZ= 28.7335 Eigenvalues: 23.6321 26.7843 30.1990 17 C Isotropic = 36.2601 Anisotropy = 192.3402 XX= 41.8376 YX= 87.9139 ZX= 55.6647 XY= 92.3067 YY= 14.8491 ZY= 47.3905 XZ= 54.0252 YZ= 43.2653 ZZ= 52.0937 Eigenvalues: -62.7959 7.0894 164.4870 18 C Isotropic = 51.4786 Anisotropy = 173.6352 XX= 88.8982 YX= 47.1273 ZX= 48.3056 XY= 40.2218 YY= 39.6121 ZY= 86.6782 XZ= 33.3244 YZ= 90.4992 ZZ= 25.9256 Eigenvalues: -56.0844 43.2849 167.2354 19 C Isotropic = 50.8139 Anisotropy = 184.1817 XX= 52.4184 YX= 53.8725 ZX= 94.1063 XY= 52.3987 YY= 81.9096 ZY= 33.8991 XZ= 93.9882 YZ= 33.8596 ZZ= 18.1138 Eigenvalues: -60.8579 39.6979 173.6017 20 C Isotropic = 51.1377 Anisotropy = 184.5044 XX= 54.8436 YX= 97.1762 ZX= 44.1782 XY= 99.7285 YY= 25.6935 ZY= 37.7425 XZ= 47.9810 YZ= 35.9835 ZZ= 72.8759 Eigenvalues: -59.2987 38.5711 174.1406 21 C Isotropic = 49.8698 Anisotropy = 187.4937 XX= 96.1879 YX= 50.9345 ZX= 45.5374 XY= 49.5854 YY= 35.3404 ZY= 90.6578 XZ= 44.4971 YZ= 89.1016 ZZ= 18.0810 Eigenvalues: -63.5841 38.3278 174.8656 22 C Isotropic = 52.2388 Anisotropy = 196.8819 XX= 56.3168 YX= 64.9071 ZX= 94.5367 XY= 53.1421 YY= 84.4583 ZY= 39.3542 XZ= 92.3635 YZ= 42.2376 ZZ= 15.9412 Eigenvalues: -59.7180 32.9409 183.4934 23 H Isotropic = 24.7201 Anisotropy = 9.9133 XX= 24.3894 YX= -3.0680 ZX= 3.1686 XY= -4.4346 YY= 26.2534 ZY= -3.4434 XZ= 2.8323 YZ= -2.2243 ZZ= 23.5176 Eigenvalues: 20.8674 21.9640 31.3290 24 H Isotropic = 24.5934 Anisotropy = 5.8691 XX= 26.1617 YX= -3.0804 ZX= -1.3939 XY= -3.1790 YY= 23.8104 ZY= -0.1422 XZ= -1.0386 YZ= -0.2033 ZZ= 23.8082 Eigenvalues: 21.3459 23.9282 28.5062 25 H Isotropic = 24.4629 Anisotropy = 4.2119 XX= 24.3114 YX= -0.9248 ZX= -2.1184 XY= -0.8310 YY= 23.4491 ZY= -1.8055 XZ= -1.4858 YZ= -2.0506 ZZ= 25.6282 Eigenvalues: 21.3192 24.7987 27.2708 26 H Isotropic = 24.2908 Anisotropy = 4.9508 XX= 24.1499 YX= -2.2875 ZX= -0.7370 XY= -2.5352 YY= 25.4250 ZY= -1.8321 XZ= -0.3141 YZ= -1.7387 ZZ= 23.2974 Eigenvalues: 21.1388 24.1422 27.5913 27 H Isotropic = 24.3133 Anisotropy = 8.5885 XX= 27.4407 YX= -2.0700 ZX= -4.1015 XY= -2.6388 YY= 23.0839 ZY= 0.6500 XZ= -2.7236 YZ= 0.9495 ZZ= 22.4152 Eigenvalues: 20.6209 22.2800 30.0389 28 O Isotropic = 296.2854 Anisotropy = 59.1457 XX= 311.3262 YX= -30.3659 ZX= -27.1829 XY= -27.0046 YY= 301.7537 ZY= -9.6115 XZ= 6.2548 YZ= -7.9431 ZZ= 275.7762 Eigenvalues: 263.0910 290.0493 335.7158 29 H Isotropic = 29.2384 Anisotropy = 16.0991 XX= 30.1170 YX= -9.1888 ZX= 1.7868 XY= -10.2395 YY= 30.1528 ZY= 2.7422 XZ= -0.1936 YZ= 2.3042 ZZ= 27.4456 Eigenvalues: 19.7028 28.0413 39.9712 30 H Isotropic = 26.3586 Anisotropy = 7.5920 XX= 26.5083 YX= 2.9558 ZX= -4.1820 XY= 0.3746 YY= 26.1024 ZY= -1.4338 XZ= -4.4271 YZ= -0.3887 ZZ= 26.4651 Eigenvalues: 22.1048 25.5511 31.4200 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14184 -19.13071 -10.23845 -10.23534 -10.18731 Alpha occ. eigenvalues -- -10.18544 -10.17939 -10.17895 -10.17865 -10.17828 Alpha occ. eigenvalues -- -10.17799 -10.17770 -10.17703 -10.17586 -10.17527 Alpha occ. eigenvalues -- -10.17324 -1.05136 -1.02522 -0.86851 -0.86382 Alpha occ. eigenvalues -- -0.79317 -0.76481 -0.75457 -0.75193 -0.71625 Alpha occ. eigenvalues -- -0.64957 -0.61611 -0.61508 -0.60431 -0.57962 Alpha occ. eigenvalues -- -0.54655 -0.52107 -0.51063 -0.50753 -0.48227 Alpha occ. eigenvalues -- -0.46640 -0.45776 -0.45389 -0.44391 -0.43331 Alpha occ. eigenvalues -- -0.42843 -0.42375 -0.41933 -0.38963 -0.37600 Alpha occ. eigenvalues -- -0.37223 -0.36687 -0.35455 -0.34955 -0.34913 Alpha occ. eigenvalues -- -0.33847 -0.30472 -0.29334 -0.26340 -0.26123 Alpha occ. eigenvalues -- -0.25650 -0.25239 Alpha virt. eigenvalues -- -0.02563 -0.02342 -0.01814 -0.01681 -0.00471 Alpha virt. eigenvalues -- 0.00792 0.01218 0.01875 0.02715 0.03294 Alpha virt. eigenvalues -- 0.03571 0.04002 0.05005 0.05192 0.05984 Alpha virt. eigenvalues -- 0.06209 0.06581 0.07087 0.07555 0.08448 Alpha virt. eigenvalues -- 0.09099 0.09303 0.09562 0.10834 0.11338 Alpha virt. eigenvalues -- 0.11539 0.11804 0.12199 0.12228 0.12630 Alpha virt. eigenvalues -- 0.13022 0.14276 0.14657 0.14871 0.15000 Alpha virt. eigenvalues -- 0.15315 0.15754 0.15885 0.16344 0.16603 Alpha virt. eigenvalues -- 0.16805 0.17262 0.17450 0.18291 0.18477 Alpha virt. eigenvalues -- 0.19016 0.19309 0.19474 0.19982 0.20384 Alpha virt. eigenvalues -- 0.20413 0.20573 0.20945 0.21134 0.21632 Alpha virt. eigenvalues -- 0.21716 0.21995 0.22281 0.22855 0.23266 Alpha virt. eigenvalues -- 0.23616 0.23925 0.24178 0.24510 0.25014 Alpha virt. eigenvalues -- 0.25151 0.25780 0.26135 0.26338 0.26745 Alpha virt. eigenvalues -- 0.26841 0.27383 0.27536 0.27734 0.28330 Alpha virt. eigenvalues -- 0.28730 0.29219 0.30154 0.30461 0.31860 Alpha virt. eigenvalues -- 0.32335 0.32852 0.33091 0.33320 0.33846 Alpha virt. eigenvalues -- 0.34248 0.34548 0.35042 0.35606 0.36616 Alpha virt. eigenvalues -- 0.37154 0.38604 0.39009 0.40256 0.41396 Alpha virt. eigenvalues -- 0.43022 0.43682 0.45151 0.46769 0.49161 Alpha virt. eigenvalues -- 0.49812 0.50275 0.50710 0.50955 0.51794 Alpha virt. eigenvalues -- 0.52026 0.52369 0.52899 0.53351 0.53621 Alpha virt. eigenvalues -- 0.54097 0.55031 0.55349 0.55771 0.56255 Alpha virt. eigenvalues -- 0.57581 0.58060 0.58450 0.58669 0.59615 Alpha virt. eigenvalues -- 0.60307 0.60425 0.60861 0.62257 0.63057 Alpha virt. eigenvalues -- 0.63382 0.63983 0.64640 0.64745 0.65016 Alpha virt. eigenvalues -- 0.65439 0.65603 0.66325 0.66733 0.67102 Alpha virt. eigenvalues -- 0.67612 0.68657 0.69180 0.69709 0.70301 Alpha virt. eigenvalues -- 0.70646 0.71589 0.72127 0.73035 0.73174 Alpha virt. eigenvalues -- 0.73624 0.74737 0.75611 0.76817 0.77330 Alpha virt. eigenvalues -- 0.77682 0.78008 0.78974 0.79366 0.79607 Alpha virt. eigenvalues -- 0.80369 0.80774 0.81325 0.81588 0.81880 Alpha virt. eigenvalues -- 0.82601 0.83246 0.83552 0.84330 0.84404 Alpha virt. eigenvalues -- 0.85309 0.85783 0.86656 0.87194 0.87573 Alpha virt. eigenvalues -- 0.88754 0.91249 0.93517 0.94438 0.96483 Alpha virt. eigenvalues -- 0.98176 0.98810 1.00175 1.00965 1.01345 Alpha virt. eigenvalues -- 1.03624 1.04327 1.07342 1.07834 1.10313 Alpha virt. eigenvalues -- 1.12003 1.12343 1.13504 1.14128 1.15609 Alpha virt. eigenvalues -- 1.16239 1.17105 1.18090 1.20076 1.20295 Alpha virt. eigenvalues -- 1.21064 1.21491 1.22714 1.23365 1.24106 Alpha virt. eigenvalues -- 1.24863 1.25836 1.27377 1.28745 1.29224 Alpha virt. eigenvalues -- 1.30014 1.30358 1.31946 1.32591 1.33660 Alpha virt. eigenvalues -- 1.34097 1.34715 1.34941 1.36123 1.36604 Alpha virt. eigenvalues -- 1.36988 1.37635 1.38233 1.39241 1.40293 Alpha virt. eigenvalues -- 1.40774 1.41888 1.44287 1.46017 1.47379 Alpha virt. eigenvalues -- 1.49099 1.49808 1.50236 1.51726 1.52779 Alpha virt. eigenvalues -- 1.53194 1.53882 1.54904 1.56282 1.57222 Alpha virt. eigenvalues -- 1.57520 1.58048 1.58731 1.59880 1.62378 Alpha virt. eigenvalues -- 1.63425 1.64338 1.66153 1.67277 1.68259 Alpha virt. eigenvalues -- 1.69201 1.69770 1.71571 1.72245 1.76198 Alpha virt. eigenvalues -- 1.78157 1.79310 1.79817 1.81872 1.84074 Alpha virt. eigenvalues -- 1.85366 1.87483 1.91780 1.93698 1.94040 Alpha virt. eigenvalues -- 1.96065 1.97519 1.99698 2.00972 2.02038 Alpha virt. eigenvalues -- 2.07023 2.09379 2.11210 2.14033 2.17193 Alpha virt. eigenvalues -- 2.18042 2.19990 2.20626 2.23453 2.24823 Alpha virt. eigenvalues -- 2.26779 2.29842 2.33847 2.34457 2.35593 Alpha virt. eigenvalues -- 2.35689 2.36735 2.40065 2.41446 2.44736 Alpha virt. eigenvalues -- 2.46884 2.51002 2.54557 2.57947 2.61065 Alpha virt. eigenvalues -- 2.62465 2.66390 2.66849 2.67172 2.67566 Alpha virt. eigenvalues -- 2.68541 2.69685 2.71393 2.72297 2.74599 Alpha virt. eigenvalues -- 2.75273 2.76471 2.77221 2.77804 2.78957 Alpha virt. eigenvalues -- 2.79581 2.81901 2.84272 2.84599 2.84816 Alpha virt. eigenvalues -- 2.85344 2.86317 2.90160 2.91931 2.92472 Alpha virt. eigenvalues -- 2.93400 2.94728 2.97975 2.98221 2.98631 Alpha virt. eigenvalues -- 2.99763 3.01919 3.04148 3.06444 3.07603 Alpha virt. eigenvalues -- 3.11003 3.11616 3.12432 3.13320 3.14642 Alpha virt. eigenvalues -- 3.15015 3.16775 3.18057 3.20945 3.21333 Alpha virt. eigenvalues -- 3.23432 3.24128 3.25118 3.26857 3.27361 Alpha virt. eigenvalues -- 3.29411 3.30231 3.30590 3.31112 3.32519 Alpha virt. eigenvalues -- 3.33135 3.34069 3.34740 3.36906 3.38409 Alpha virt. eigenvalues -- 3.38961 3.40577 3.41443 3.44235 3.44659 Alpha virt. eigenvalues -- 3.46836 3.48062 3.48768 3.50224 3.51046 Alpha virt. eigenvalues -- 3.52790 3.53318 3.56170 3.56802 3.57488 Alpha virt. eigenvalues -- 3.58205 3.58377 3.58981 3.59380 3.60097 Alpha virt. eigenvalues -- 3.62090 3.63059 3.63789 3.64624 3.65958 Alpha virt. eigenvalues -- 3.67217 3.69223 3.70281 3.70956 3.73066 Alpha virt. eigenvalues -- 3.74536 3.75061 3.75487 3.75635 3.77106 Alpha virt. eigenvalues -- 3.77928 3.78974 3.79213 3.80684 3.80851 Alpha virt. eigenvalues -- 3.83722 3.85193 3.87191 3.89351 3.90223 Alpha virt. eigenvalues -- 3.91502 3.92632 3.93197 3.94142 3.94630 Alpha virt. eigenvalues -- 3.94988 3.95223 3.97777 3.98389 3.99556 Alpha virt. eigenvalues -- 4.02095 4.03345 4.09610 4.12413 4.15240 Alpha virt. eigenvalues -- 4.17141 4.20108 4.24886 4.29808 4.39815 Alpha virt. eigenvalues -- 4.53915 4.54202 4.57332 4.58881 4.65297 Alpha virt. eigenvalues -- 4.68757 4.83346 4.83519 4.88953 4.89912 Alpha virt. eigenvalues -- 5.12973 5.19416 5.29725 5.30108 5.47097 Alpha virt. eigenvalues -- 5.51937 5.81435 5.85608 6.88358 6.92525 Alpha virt. eigenvalues -- 7.03208 7.03636 7.05912 7.10881 7.17897 Alpha virt. eigenvalues -- 7.26325 7.35527 7.39492 23.69770 23.70167 Alpha virt. eigenvalues -- 23.89046 23.96955 24.00595 24.00996 24.04914 Alpha virt. eigenvalues -- 24.06384 24.10529 24.11405 24.11759 24.12590 Alpha virt. eigenvalues -- 24.16063 24.20616 49.98606 50.04257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.260733 -1.090365 -0.035862 -0.212909 -0.133664 -0.059395 2 C -1.090365 11.392386 -3.343667 -0.265453 -1.476381 -0.065348 3 C -0.035862 -3.343667 10.529871 -0.300069 0.777005 -0.887181 4 C -0.212909 -0.265453 -0.300069 10.891195 -1.471437 0.192415 5 C -0.133664 -1.476381 0.777005 -1.471437 7.551810 0.368621 6 C -0.059395 -0.065348 -0.887181 0.192415 0.368621 5.691009 7 C 0.066245 0.068411 -0.022716 -0.890752 0.579269 0.153263 8 C 0.247505 1.164693 -2.253283 -2.132216 -0.598654 0.300799 9 H 0.009650 -0.052942 -0.076249 0.004138 -0.004347 0.029246 10 H -0.000398 0.002286 0.009550 -0.020394 0.029272 -0.075596 11 H -0.000246 0.001494 -0.007804 0.031757 -0.090787 0.456073 12 H 0.001572 0.001142 0.029240 -0.067778 0.437613 -0.080078 13 H -0.005589 -0.033619 -0.049856 0.456394 -0.073706 0.028035 14 O -0.097255 0.071684 -0.014024 0.052419 0.115796 0.015505 15 H -0.018013 -0.007377 0.093475 -0.104470 0.009396 0.000309 16 H -0.068135 0.337904 -0.059932 0.013749 0.015274 0.002309 17 C -2.692245 -0.636269 1.004920 0.215951 0.071691 0.016588 18 C 1.744110 0.317174 -0.612145 -0.185203 -0.146240 0.006472 19 C -0.414685 0.153027 -0.076459 -0.018164 0.004547 0.003609 20 C 0.150297 -0.061395 0.008310 0.003379 0.002705 -0.001682 21 C -0.695815 0.077250 -0.082505 -0.027261 0.034374 0.027377 22 C -0.315280 -0.536583 0.497674 0.343419 0.236843 -0.023328 23 H -0.009574 0.003220 0.003063 0.000291 -0.003126 -0.000586 24 H 0.000554 0.001218 -0.000555 0.000767 -0.000203 0.000180 25 H 0.000292 -0.000297 0.000604 0.000075 0.000022 -0.000033 26 H 0.001204 0.000877 -0.000719 -0.000084 -0.000002 0.000014 27 H 0.000175 -0.001268 0.007670 0.002230 0.000185 -0.000032 28 O -0.029092 -0.014967 0.029363 -0.017275 0.044204 -0.006013 29 H 0.156919 -0.086696 -0.005822 0.028232 0.012410 0.000738 30 H 0.408037 0.047214 -0.015862 -0.024049 0.005160 -0.000564 7 8 9 10 11 12 1 C 0.066245 0.247505 0.009650 -0.000398 -0.000246 0.001572 2 C 0.068411 1.164693 -0.052942 0.002286 0.001494 0.001142 3 C -0.022716 -2.253283 -0.076249 0.009550 -0.007804 0.029240 4 C -0.890752 -2.132216 0.004138 -0.020394 0.031757 -0.067778 5 C 0.579269 -0.598654 -0.004347 0.029272 -0.090787 0.437613 6 C 0.153263 0.300799 0.029246 -0.075596 0.456073 -0.080078 7 C 6.286281 -0.236328 -0.059855 0.439946 -0.086350 0.021517 8 C -0.236328 9.634296 0.484057 -0.043505 0.037064 -0.002209 9 H -0.059855 0.484057 0.565241 -0.005477 -0.000417 0.000095 10 H 0.439946 -0.043505 -0.005477 0.570373 -0.005174 -0.000385 11 H -0.086350 0.037064 -0.000417 -0.005174 0.571165 -0.005239 12 H 0.021517 -0.002209 0.000095 -0.000385 -0.005239 0.571986 13 H -0.009611 0.024261 -0.000387 0.000088 -0.000400 -0.005749 14 O -0.019329 -0.033324 0.000628 0.000031 -0.000012 0.000067 15 H -0.004324 0.048178 0.000289 0.000002 -0.000001 0.000036 16 H 0.025302 0.016282 0.007188 -0.000031 -0.000004 0.000025 17 C -0.117290 -0.442247 0.003214 0.000573 0.000124 -0.000938 18 C 0.010055 0.416531 0.003585 -0.000119 -0.000111 -0.000174 19 C 0.017920 0.037784 -0.000256 -0.000067 0.000020 -0.000008 20 C -0.002718 0.000261 -0.000798 0.000171 -0.000033 0.000014 21 C 0.024601 0.056581 -0.003015 -0.000167 0.000148 0.000159 22 C -0.040522 -0.457533 -0.002658 -0.000291 -0.000254 0.000143 23 H 0.002232 -0.003981 -0.000045 -0.000002 0.000003 0.000005 24 H -0.000440 -0.000792 -0.000002 0.000002 -0.000000 0.000000 25 H 0.000161 -0.000774 0.000004 -0.000000 0.000000 0.000000 26 H 0.000381 -0.000277 0.000003 0.000000 0.000000 -0.000000 27 H -0.001153 -0.007519 -0.000128 0.000000 0.000000 -0.000000 28 O 0.013580 -0.009676 -0.000368 -0.000003 0.000007 -0.000182 29 H 0.000050 -0.011317 0.000021 -0.000000 0.000000 -0.000002 30 H 0.003192 0.025750 -0.000243 -0.000001 0.000000 -0.000002 13 14 15 16 17 18 1 C -0.005589 -0.097255 -0.018013 -0.068135 -2.692245 1.744110 2 C -0.033619 0.071684 -0.007377 0.337904 -0.636269 0.317174 3 C -0.049856 -0.014024 0.093475 -0.059932 1.004920 -0.612145 4 C 0.456394 0.052419 -0.104470 0.013749 0.215951 -0.185203 5 C -0.073706 0.115796 0.009396 0.015274 0.071691 -0.146240 6 C 0.028035 0.015505 0.000309 0.002309 0.016588 0.006472 7 C -0.009611 -0.019329 -0.004324 0.025302 -0.117290 0.010055 8 C 0.024261 -0.033324 0.048178 0.016282 -0.442247 0.416531 9 H -0.000387 0.000628 0.000289 0.007188 0.003214 0.003585 10 H 0.000088 0.000031 0.000002 -0.000031 0.000573 -0.000119 11 H -0.000400 -0.000012 -0.000001 -0.000004 0.000124 -0.000111 12 H -0.005749 0.000067 0.000036 0.000025 -0.000938 -0.000174 13 H 0.557501 0.006416 -0.000965 -0.000002 0.004619 0.001910 14 O 0.006416 8.133400 0.242167 -0.037360 -0.040156 -0.004445 15 H -0.000965 0.242167 0.440270 -0.003692 0.016364 -0.005628 16 H -0.000002 -0.037360 -0.003692 0.610959 0.035471 -0.051723 17 C 0.004619 -0.040156 0.016364 0.035471 10.115731 -2.922135 18 C 0.001910 -0.004445 -0.005628 -0.051723 -2.922135 9.450407 19 C -0.000062 -0.001487 0.000532 -0.004427 0.724961 -0.587810 20 C 0.000054 0.000372 -0.000071 0.001807 -0.847516 0.553077 21 C -0.002058 0.004671 -0.000228 -0.003750 1.043871 -0.606211 22 C -0.004935 0.046815 0.001237 0.047705 -0.488121 -1.224163 23 H -0.000129 -0.000379 0.000008 -0.000113 -0.102546 0.006702 24 H 0.000000 -0.000001 0.000000 -0.000000 0.037986 -0.009646 25 H 0.000000 0.000000 -0.000000 0.000001 -0.005097 0.031006 26 H -0.000000 -0.000002 0.000000 -0.000010 0.018113 -0.062879 27 H -0.000000 -0.000527 0.000033 0.001325 -0.088209 0.454061 28 O 0.000323 -0.008029 -0.001911 0.007178 0.225408 0.054388 29 H 0.000213 0.023498 -0.000087 0.000618 -0.080492 -0.013244 30 H -0.000148 -0.005063 -0.000198 -0.007424 -0.079186 -0.038035 19 20 21 22 23 24 1 C -0.414685 0.150297 -0.695815 -0.315280 -0.009574 0.000554 2 C 0.153027 -0.061395 0.077250 -0.536583 0.003220 0.001218 3 C -0.076459 0.008310 -0.082505 0.497674 0.003063 -0.000555 4 C -0.018164 0.003379 -0.027261 0.343419 0.000291 0.000767 5 C 0.004547 0.002705 0.034374 0.236843 -0.003126 -0.000203 6 C 0.003609 -0.001682 0.027377 -0.023328 -0.000586 0.000180 7 C 0.017920 -0.002718 0.024601 -0.040522 0.002232 -0.000440 8 C 0.037784 0.000261 0.056581 -0.457533 -0.003981 -0.000792 9 H -0.000256 -0.000798 -0.003015 -0.002658 -0.000045 -0.000002 10 H -0.000067 0.000171 -0.000167 -0.000291 -0.000002 0.000002 11 H 0.000020 -0.000033 0.000148 -0.000254 0.000003 -0.000000 12 H -0.000008 0.000014 0.000159 0.000143 0.000005 0.000000 13 H -0.000062 0.000054 -0.002058 -0.004935 -0.000129 0.000000 14 O -0.001487 0.000372 0.004671 0.046815 -0.000379 -0.000001 15 H 0.000532 -0.000071 -0.000228 0.001237 0.000008 0.000000 16 H -0.004427 0.001807 -0.003750 0.047705 -0.000113 -0.000000 17 C 0.724961 -0.847516 1.043871 -0.488121 -0.102546 0.037986 18 C -0.587810 0.553077 -0.606211 -1.224163 0.006702 -0.009646 19 C 5.933346 0.056767 0.547903 -0.580883 -0.012347 0.028708 20 C 0.056767 5.458339 0.056897 0.373820 0.034675 -0.088164 21 C 0.547903 0.056897 6.510730 -1.092406 -0.079233 0.462471 22 C -0.580883 0.373820 -1.092406 9.147475 0.507910 -0.092047 23 H -0.012347 0.034675 -0.079233 0.507910 0.544704 -0.005299 24 H 0.028708 -0.088164 0.462471 -0.092047 -0.005299 0.573051 25 H -0.085808 0.453007 -0.078292 0.025790 -0.000381 -0.005368 26 H 0.448147 -0.077038 0.027720 -0.014731 0.000091 -0.000395 27 H -0.076857 0.027015 -0.009449 0.028291 -0.000380 0.000099 28 O -0.006726 0.000699 0.066797 -0.160816 -0.000555 0.000055 29 H 0.001804 -0.000418 -0.013511 0.016299 -0.000727 -0.000004 30 H 0.013308 -0.001536 -0.000097 -0.001351 -0.000404 0.000025 25 26 27 28 29 30 1 C 0.000292 0.001204 0.000175 -0.029092 0.156919 0.408037 2 C -0.000297 0.000877 -0.001268 -0.014967 -0.086696 0.047214 3 C 0.000604 -0.000719 0.007670 0.029363 -0.005822 -0.015862 4 C 0.000075 -0.000084 0.002230 -0.017275 0.028232 -0.024049 5 C 0.000022 -0.000002 0.000185 0.044204 0.012410 0.005160 6 C -0.000033 0.000014 -0.000032 -0.006013 0.000738 -0.000564 7 C 0.000161 0.000381 -0.001153 0.013580 0.000050 0.003192 8 C -0.000774 -0.000277 -0.007519 -0.009676 -0.011317 0.025750 9 H 0.000004 0.000003 -0.000128 -0.000368 0.000021 -0.000243 10 H -0.000000 0.000000 0.000000 -0.000003 -0.000000 -0.000001 11 H 0.000000 0.000000 0.000000 0.000007 0.000000 0.000000 12 H 0.000000 -0.000000 -0.000000 -0.000182 -0.000002 -0.000002 13 H 0.000000 -0.000000 -0.000000 0.000323 0.000213 -0.000148 14 O 0.000000 -0.000002 -0.000527 -0.008029 0.023498 -0.005063 15 H -0.000000 0.000000 0.000033 -0.001911 -0.000087 -0.000198 16 H 0.000001 -0.000010 0.001325 0.007178 0.000618 -0.007424 17 C -0.005097 0.018113 -0.088209 0.225408 -0.080492 -0.079186 18 C 0.031006 -0.062879 0.454061 0.054388 -0.013244 -0.038035 19 C -0.085808 0.448147 -0.076857 -0.006726 0.001804 0.013308 20 C 0.453007 -0.077038 0.027015 0.000699 -0.000418 -0.001536 21 C -0.078292 0.027720 -0.009449 0.066797 -0.013511 -0.000097 22 C 0.025790 -0.014731 0.028291 -0.160816 0.016299 -0.001351 23 H -0.000381 0.000091 -0.000380 -0.000555 -0.000727 -0.000404 24 H -0.005368 -0.000395 0.000099 0.000055 -0.000004 0.000025 25 H 0.573487 -0.005277 -0.000403 0.000001 0.000000 0.000001 26 H -0.005277 0.572477 -0.005612 0.000019 -0.000001 -0.000038 27 H -0.000403 -0.005612 0.563473 0.000417 -0.000118 0.004303 28 O 0.000001 0.000019 0.000417 8.061081 0.242669 -0.047427 29 H 0.000000 -0.000001 -0.000118 0.242669 0.464557 -0.005437 30 H 0.000001 -0.000038 0.004303 -0.047427 -0.005437 0.602609 Mulliken charges: 1 1 C -0.168770 2 C 0.032645 3 C 0.853963 4 C -0.498899 5 C -0.297651 6 C -0.092725 7 C -0.221018 8 C -0.260407 9 H 0.099826 10 H 0.099314 11 H 0.098975 12 H 0.099130 13 H 0.107402 14 O -0.452074 15 H 0.294667 16 H 0.113504 17 C 1.006860 18 C -0.579567 19 C -0.106339 20 C -0.100298 21 C -0.247554 22 C -0.237520 23 H 0.116900 24 H 0.097797 25 H 0.097279 26 H 0.098019 27 H 0.102379 28 O -0.443149 29 H 0.269848 30 H 0.117461 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051309 2 C 0.146149 3 C 0.853963 4 C -0.391497 5 C -0.198521 6 C 0.006250 7 C -0.121704 8 C -0.160580 14 O -0.157407 17 C 1.006860 18 C -0.477188 19 C -0.008320 20 C -0.003019 21 C -0.149757 22 C -0.120620 28 O -0.173300 Electronic spatial extent (au): = 3496.4765 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4621 Y= -0.9429 Z= -2.1427 Tot= 2.7600 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.6175 YY= -91.7411 ZZ= -92.3623 XY= -3.6410 XZ= -5.7322 YZ= -3.4098 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2895 YY= -0.8341 ZZ= -1.4553 XY= -3.6410 XZ= -5.7322 YZ= -3.4098 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.2699 YYY= 0.2266 ZZZ= -5.8353 XYY= -11.3019 XXY= -4.1184 XXZ= -2.6366 XZZ= -5.9660 YZZ= 3.3958 YYZ= 0.8035 XYZ= -4.8243 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2832.5189 YYYY= -1347.4088 ZZZZ= -592.1319 XXXY= -92.3310 XXXZ= -101.3742 YYYX= 0.0622 YYYZ= 26.4018 ZZZX= -18.8880 ZZZY= -16.0541 XXYY= -617.5229 XXZZ= -546.8713 YYZZ= -313.1166 XXYZ= -35.9716 YYXZ= 3.0980 ZZXY= -27.3549 N-N= 1.058257619822D+03 E-N=-3.730086605571D+03 KE= 6.896890935822D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-311+G(2d,p)\C14H14O2\BESSELMAN\24-Jul -2021\0\\#N B3LYP/6-311+G(2d,p) NMR SCRF=(PCM,Solvent=chloroform) Geom =Connectivity\\C14H14O2 R,S-hydrobenzoin (PCM=chloroform)\\0,1\C\C,1,1 .55103734\C,2,1.514260557,1,115.7299707\C,3,1.397395775,2,121.7401061, 1,79.20462613,0\C,4,1.391281146,3,120.5766682,2,-179.7825132,0\C,5,1.3 92026982,4,120.2865484,3,0.01010314,0\C,6,1.391428132,5,119.5767232,4, -0.32681932,0\C,7,1.39115656,6,120.0310169,5,0.119217,0\H,8,1.08431734 3,7,119.5824641,6,-179.6373338,0\H,7,1.083589364,6,120.1627034,5,-179. 4961606,0\H,6,1.083556184,5,120.1987385,4,-179.9430103,0\H,5,1.0837376 03,4,119.6786219,3,179.9602363,0\H,4,1.082083619,3,119.8215688,8,-179. 2270872,0\O,2,1.436796407,1,103.7646526,3,123.6470296,0\H,14,0.9647067 39,2,108.8571809,1,-171.2458879,0\H,2,1.095456149,1,106.6877567,3,-120 .7880727,0\C,1,1.510504307,2,113.2564094,3,58.79641887,0\C,17,1.396264 085,1,119.4570995,2,80.7854449,0\C,18,1.390938246,17,120.7446983,1,-17 8.6942259,0\C,19,1.392126759,18,120.0149639,17,-0.5898295,0\C,20,1.391 567857,19,119.5571221,18,0.01121954,0\C,17,1.39459932,18,118.9131387,1 9,0.74227035,0\H,22,1.081639293,17,119.385124,18,179.2362714,0\H,21,1. 083785195,22,119.6420416,17,179.7491845,0\H,20,1.083594858,19,120.1933 114,18,-179.5317951,0\H,19,1.083691428,20,120.1652484,21,179.3348254,0 \H,18,1.08508331,19,119.5484847,20,178.8757297,0\O,1,1.422221303,2,110 .8846032,3,-65.24609787,0\H,28,0.966616436,1,106.5332431,2,-49.0703388 5,0\H,1,1.097617124,2,105.1475731,3,176.885424,0\\Version=ES64L-G16Rev C.01\State=1-A\HF=-692.5753\RMSD=6.292e-09\Dipole=-0.0228512,-0.378294 2,1.0176016\Quadrupole=1.581078,3.040659,-4.621737,1.5431009,-1.054104 6,3.7547751\PG=C01 [X(C14H14O2)]\\@ The archive entry for this job was punched. TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE Job cpu time: 0 days 2 hours 3 minutes 53.0 seconds. Elapsed time: 0 days 0 hours 10 minutes 39.1 seconds. File lengths (MBytes): RWF= 237 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 24 10:34:00 2021.