Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/123647/Gau-1460538.inp" -scrdir="/scratch/webmo-1704971/123647/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1460539. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Mar-2024 ****************************************** ---------------------------------------------------------------------- #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; ---------------------------------- C15H12O2 C1 keto-enol (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 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 3 A12 4 D11 0 H 14 B14 2 A13 3 D12 0 C 1 B15 2 A14 3 D13 0 O 16 B16 1 A15 2 D14 0 C 16 B17 1 A16 2 D15 0 C 18 B18 16 A17 1 D16 0 C 19 B19 18 A18 16 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 C 18 B22 16 A21 1 D20 0 H 23 B23 18 A22 16 D21 0 H 22 B24 23 A23 18 D22 0 H 21 B25 22 A24 23 D23 0 H 20 B26 21 A25 22 D24 0 H 19 B27 18 A26 16 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.37705 B2 1.47436 B3 1.40105 B4 1.38866 B5 1.39176 B6 1.39302 B7 1.40121 B8 1.08194 B9 1.08313 B10 1.08334 B11 1.0832 B12 1.08127 B13 1.32615 B14 1.01618 B15 1.43384 B16 1.25897 B17 1.49174 B18 1.39978 B19 1.38969 B20 1.39182 B21 1.39324 B22 1.40011 B23 1.08184 B24 1.08333 B25 1.08347 B26 1.08322 B27 1.08183 B28 1.07609 A1 124.47039 A2 119.43811 A3 120.50103 A4 120.18098 A5 119.76883 A6 118.84606 A7 120.32618 A8 119.68714 A9 120.15435 A10 120.10725 A11 120.21253 A12 114.93326 A13 105.16479 A14 120.69511 A15 120.83104 A16 120.62942 A17 122.68579 A18 120.48488 A19 120.13098 A20 119.83994 A21 118.4406 A22 118.71168 A23 119.87277 A24 120.10958 A25 120.11746 A26 120.53802 A27 119.18773 D1 163.65361 D2 -179.4568 D3 -0.44067 D4 -0.05621 D5 0.67488 D6 178.29433 D7 179.55073 D8 -179.78973 D9 179.91958 D10 -179.98659 D11 -15.4476 D12 178.38693 D13 -179.30566 D14 0.96831 D15 -179.903 D16 16.33935 D17 179.29507 D18 0.4345 D19 -0.41778 D20 -164.42456 D21 0.3921 D22 -179.48206 D23 179.75939 D24 179.4218 D25 0.6098 D26 -2.15484 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 1.377053 3 6 0 1.215489 0.000000 2.211511 4 6 0 1.120508 0.343404 3.566495 5 6 0 2.252910 0.361547 4.370053 6 6 0 3.494658 0.028820 3.836802 7 6 0 3.598310 -0.324061 2.493213 8 6 0 2.469685 -0.338177 1.686126 9 1 0 2.566204 -0.633810 0.649846 10 1 0 4.560135 -0.594861 2.075205 11 1 0 4.377268 0.039820 4.464893 12 1 0 2.165805 0.635514 5.414412 13 1 0 0.155568 0.602020 3.980198 14 8 0 -1.141430 0.018863 2.051922 15 1 0 -1.869026 0.043767 1.342981 16 6 0 -1.232861 0.014941 -0.731931 17 8 0 -2.339163 0.046619 -0.131838 18 6 0 -1.231178 0.012748 -2.223666 19 6 0 -0.104186 -0.334447 -2.977813 20 6 0 -0.157915 -0.334909 -4.366461 21 6 0 -1.334300 0.019822 -5.020247 22 6 0 -2.461662 0.367323 -4.279015 23 6 0 -2.411959 0.357701 -2.892307 24 1 0 -3.283037 0.620174 -2.306896 25 1 0 -3.379137 0.644258 -4.784151 26 1 0 -1.373413 0.023312 -6.103007 27 1 0 0.718479 -0.614911 -4.938214 28 1 0 0.815542 -0.626922 -2.489015 29 1 0 0.938787 0.035324 -0.524778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377053 0.000000 3 C 2.523529 1.474359 0.000000 4 C 3.754111 2.483369 1.401046 0.000000 5 C 4.929877 3.763558 2.422036 1.388657 0.000000 6 C 5.189847 4.273620 2.799466 2.410107 1.391762 7 C 4.389642 3.781357 2.421199 2.781536 2.408877 8 C 3.009440 2.511819 1.401214 2.412596 2.782098 9 H 2.722024 2.741523 2.159848 3.398798 3.863785 10 H 5.045311 4.651463 3.399867 3.864624 3.391804 11 H 6.252786 5.356941 3.882804 3.392015 2.150675 12 H 5.866042 4.625458 3.400817 2.143075 1.083204 13 H 4.028474 2.676376 2.148048 1.081268 2.146778 14 O 2.348106 1.326147 2.362391 2.741464 4.124646 15 H 2.301906 1.869848 3.204761 3.737795 5.123915 16 C 1.433839 2.442946 3.828642 4.911487 6.188778 17 O 2.343339 2.783991 4.257817 5.072975 6.438426 18 C 2.541782 3.805410 5.065288 6.258253 7.465766 19 C 2.998346 4.368932 5.364931 6.692333 7.747996 20 C 4.382132 5.755437 6.728159 8.063887 9.089764 21 C 5.194577 6.534998 7.668125 8.936606 10.057961 22 C 4.950220 6.179467 7.468822 8.624648 9.850564 23 C 3.782979 4.916597 6.271785 7.361701 8.631505 24 H 4.060137 4.973372 6.406041 7.346056 8.677283 25 H 5.892515 7.056491 8.394340 9.490554 10.751713 26 H 6.255677 7.605137 8.708282 9.991064 11.088264 27 H 5.027951 6.385682 7.193310 8.567968 9.484292 28 H 2.693202 4.000578 4.758985 6.140337 7.077423 29 H 1.076086 2.121210 2.750471 4.106878 5.078652 6 7 8 9 10 6 C 0.000000 7 C 1.393018 0.000000 8 C 2.410532 1.387582 0.000000 9 H 3.384936 2.135226 1.081939 0.000000 10 H 2.151149 1.083131 2.141787 2.451312 0.000000 11 H 1.083338 2.150978 3.391652 4.276485 2.479289 12 H 2.150066 3.392087 3.865299 4.946979 4.289166 13 H 3.390965 3.862799 3.391441 4.292980 4.945880 14 O 4.967817 4.772575 3.647114 4.017256 5.734548 15 H 5.915105 5.599115 4.368986 4.539912 6.502162 16 C 6.574416 5.818650 4.436276 4.094274 6.466118 17 O 7.055769 6.502452 5.155393 5.013644 7.272059 18 C 7.685250 6.759168 5.394999 4.805748 7.238010 19 C 7.715090 6.606111 5.327021 4.514477 6.881620 20 C 8.987052 7.820772 6.598341 5.716074 7.988907 21 C 10.087925 8.994497 7.718413 6.913112 9.244871 22 C 10.072677 9.113965 7.771668 7.111636 9.518800 23 C 8.959754 8.098886 6.728799 6.189672 8.613573 24 H 9.166890 8.443077 7.067989 6.672961 9.066116 25 H 11.043036 10.128298 8.777151 8.155296 10.564952 26 H 11.067879 9.936483 8.693139 7.845598 10.122859 27 H 9.226184 7.975220 6.857491 5.885648 7.996672 28 H 6.900987 5.714728 4.500151 3.594066 5.903821 29 H 5.055284 4.038624 2.715004 2.115647 4.502355 11 12 13 14 15 11 H 0.000000 12 H 2.479316 0.000000 13 H 4.286461 2.469645 0.000000 14 O 6.023197 4.756512 2.395938 0.000000 15 H 6.983018 5.762515 3.371281 1.016176 0.000000 16 C 7.647297 7.050786 4.947378 2.785357 2.170437 17 O 8.138822 7.169549 4.841589 2.490812 1.547943 18 C 8.728817 8.382576 6.384218 4.276535 3.623367 19 C 8.695826 8.747750 7.025550 5.147712 4.682624 20 C 9.934844 10.099846 8.404928 6.502930 5.972355 21 C 11.072050 11.023245 9.141481 7.074799 6.385701 22 C 11.105592 10.744669 8.667155 6.476512 5.662398 23 C 10.016139 9.488661 7.340518 5.116098 4.281471 24 H 10.240811 9.450329 7.166023 4.893603 3.956422 25 H 12.086024 11.608495 9.450382 7.220135 6.338988 26 H 12.031256 12.064485 10.214876 8.158229 7.462492 27 H 10.111075 10.527829 9.018639 7.261056 6.825134 28 H 7.841382 8.116718 6.617898 4.986671 4.726619 29 H 6.059702 6.094242 4.607535 3.311640 3.372300 16 17 18 19 20 16 C 0.000000 17 O 1.258975 0.000000 18 C 1.491738 2.367387 0.000000 19 C 2.537709 3.638668 1.399783 0.000000 20 C 3.806273 4.778644 2.421637 1.389688 0.000000 21 C 4.289519 4.990693 2.798490 2.410441 1.391816 22 C 3.770402 4.161362 2.421626 2.782679 2.409985 23 C 2.484950 2.778895 1.400112 2.410849 2.780926 24 H 2.655191 2.439414 2.141498 3.386225 3.862690 25 H 4.628501 4.804449 3.401266 3.866009 3.392566 26 H 5.372921 6.048808 3.881961 3.392015 2.149732 27 H 4.679451 5.734810 3.400572 2.144438 1.083222 28 H 2.774039 3.995260 2.160707 1.081834 2.134876 29 H 2.181602 3.301437 2.755991 2.691078 4.012276 21 22 23 24 25 21 C 0.000000 22 C 1.393244 0.000000 23 C 2.409075 1.387632 0.000000 24 H 3.394153 2.151242 1.081839 0.000000 25 H 2.151051 1.083335 2.143974 2.479235 0.000000 26 H 1.083471 2.151645 3.391016 4.291079 2.479493 27 H 2.150236 3.393026 3.864111 4.945846 4.289487 28 H 3.383376 3.864284 3.398366 4.287979 4.947614 29 H 5.037500 5.076178 4.115412 4.619718 6.095698 26 27 28 29 26 H 0.000000 27 H 2.477919 0.000000 28 H 4.274958 2.451151 0.000000 29 H 6.038464 4.466516 2.076532 0.000000 Stoichiometry C15H12O2 Framework group C1[X(C15H12O2)] Deg. of freedom 81 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 0.001286 -0.093067 -0.027349 2 6 0 1.209552 -0.747925 -0.114123 3 6 0 2.524808 -0.087664 -0.025288 4 6 0 3.667966 -0.860067 0.218663 5 6 0 4.916242 -0.259772 0.317761 6 6 0 5.044202 1.117765 0.166035 7 6 0 3.915207 1.893544 -0.087018 8 6 0 2.665644 1.297679 -0.181464 9 1 0 1.802838 1.913539 -0.397967 10 1 0 4.009971 2.964640 -0.217192 11 1 0 6.018696 1.585210 0.240048 12 1 0 5.790664 -0.868420 0.513376 13 1 0 3.567936 -1.930212 0.336668 14 8 0 1.254140 -2.064035 -0.270753 15 1 0 0.283049 -2.362969 -0.286048 16 6 0 -1.232351 -0.819170 -0.109856 17 8 0 -1.236529 -2.070865 -0.244985 18 6 0 -2.540434 -0.108021 -0.017834 19 6 0 -2.661335 1.276676 -0.183332 20 6 0 -3.905549 1.890382 -0.102537 21 6 0 -5.043706 1.131275 0.153405 22 6 0 -4.934314 -0.247643 0.319978 23 6 0 -3.693728 -0.862593 0.228841 24 1 0 -3.598072 -1.933274 0.350770 25 1 0 -5.817799 -0.841978 0.519564 26 1 0 -6.012515 1.611704 0.220543 27 1 0 -3.986662 2.961511 -0.242083 28 1 0 -1.791096 1.882797 -0.397030 29 1 0 -0.008845 0.968263 0.149957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3234192 0.2014111 0.1759149 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 565 symmetry adapted cartesian basis functions of A symmetry. There are 531 symmetry adapted basis functions of A symmetry. 531 basis functions, 810 primitive gaussians, 565 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1046.7296157011 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 29. 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= 531 RedAO= T EigKep= 1.20D-06 NBF= 531 NBsUse= 529 1.00D-06 EigRej= 6.55D-07 NBFU= 529 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= 16133283. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1459. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1560 110. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1312 361. Error on total polarization charges = 0.01665 SCF Done: E(RB3LYP) = -729.501508339 A.U. after 14 cycles NFock= 14 Conv=0.92D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 529 NBasis= 531 NAE= 59 NBE= 59 NFC= 0 NFV= 0 NROrb= 529 NOA= 59 NOB= 59 NVA= 470 NVB= 470 **** Warning!!: The largest alpha MO coefficient is 0.17825141D+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= 9.24D-13 3.33D-08 XBig12= 4.20D+02 5.05D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 9.24D-13 3.33D-08 XBig12= 1.26D+00 3.79D-01. 3 vectors produced by pass 2 Test12= 9.24D-13 3.33D-08 XBig12= 4.90D-03 2.61D-02. 3 vectors produced by pass 3 Test12= 9.24D-13 3.33D-08 XBig12= 2.15D-05 2.22D-03. 3 vectors produced by pass 4 Test12= 9.24D-13 3.33D-08 XBig12= 8.20D-08 1.17D-04. 3 vectors produced by pass 5 Test12= 9.24D-13 3.33D-08 XBig12= 2.93D-10 5.91D-06. 3 vectors produced by pass 6 Test12= 9.24D-13 3.33D-08 XBig12= 1.19D-12 2.23D-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 = 88.0299 Anisotropy = 116.3904 XX= 106.0858 YX= -6.6402 ZX= -0.6846 XY= -7.2853 YY= -3.3288 ZY= -23.8749 XZ= 5.8339 YZ= -28.5408 ZZ= 161.3327 Eigenvalues: -7.7691 106.2353 165.6235 2 C Isotropic = -1.6364 Anisotropy = 152.3442 XX= -35.3466 YX= -35.7058 ZX= -3.5399 XY= -40.1728 YY= -64.6374 ZY= -21.3750 XZ= -0.1589 YZ= -34.1738 ZZ= 95.0748 Eigenvalues: -93.7368 -11.0987 99.9264 3 C Isotropic = 43.5369 Anisotropy = 177.2933 XX= -29.9669 YX= -32.4652 ZX= -20.8978 XY= -28.4564 YY= 6.2816 ZY= 15.1853 XZ= -30.2190 YZ= 25.9580 ZZ= 154.2961 Eigenvalues: -48.0544 16.9327 161.7324 4 C Isotropic = 50.2372 Anisotropy = 195.0452 XX= 30.8264 YX= -7.3205 ZX= -19.4334 XY= -3.6507 YY= -53.4066 ZY= 27.6268 XZ= -25.3147 YZ= 28.9202 ZZ= 173.2918 Eigenvalues: -56.9659 27.4102 180.2673 5 C Isotropic = 49.0701 Anisotropy = 187.9312 XX= -25.9949 YX= 42.3369 ZX= -32.9220 XY= 42.2972 YY= 6.7783 ZY= 26.4633 XZ= -33.0874 YZ= 27.2590 ZZ= 166.4268 Eigenvalues: -62.8365 35.6892 174.3576 6 C Isotropic = 44.9352 Anisotropy = 193.1262 XX= -46.8819 YX= -39.5522 ZX= -25.0476 XY= -40.0593 YY= 12.8044 ZY= 14.3856 XZ= -24.6961 YZ= 11.6870 ZZ= 168.8832 Eigenvalues: -67.9521 29.0718 173.6860 7 C Isotropic = 49.6740 Anisotropy = 186.3129 XX= 38.9375 YX= -10.4334 ZX= -17.2355 XY= -10.7636 YY= -57.4601 ZY= 28.9797 XZ= -16.8630 YZ= 30.4530 ZZ= 167.5447 Eigenvalues: -62.0133 37.1527 173.8826 8 C Isotropic = 51.1662 Anisotropy = 183.4641 XX= -17.0073 YX= 41.2320 ZX= -33.3640 XY= 39.3907 YY= 6.2261 ZY= 28.2618 XZ= -24.6238 YZ= 39.1133 ZZ= 164.2797 Eigenvalues: -55.9424 35.9653 173.4756 9 H Isotropic = 23.6039 Anisotropy = 8.8780 XX= 26.2665 YX= 4.0044 ZX= -0.3359 XY= 3.0728 YY= 25.5481 ZY= -0.2184 XZ= -0.2683 YZ= -1.4496 ZZ= 18.9970 Eigenvalues: 18.8889 22.4002 29.5225 10 H Isotropic = 24.1194 Anisotropy = 5.8517 XX= 27.8993 YX= 0.0930 ZX= 0.8564 XY= 0.0746 YY= 23.7009 ZY= -0.3098 XZ= 1.0164 YZ= -0.2724 ZZ= 20.7580 Eigenvalues: 20.6083 23.7294 28.0205 11 H Isotropic = 23.9992 Anisotropy = 5.3335 XX= 24.2390 YX= -1.5184 ZX= 0.5738 XY= -1.5085 YY= 26.6195 ZY= -0.9003 XZ= 0.6025 YZ= -1.0482 ZZ= 21.1393 Eigenvalues: 20.9351 23.5078 27.5549 12 H Isotropic = 24.0574 Anisotropy = 5.5310 XX= 25.3062 YX= 1.9441 ZX= 0.3267 XY= 2.0363 YY= 26.1187 ZY= -0.3744 XZ= 0.2976 YZ= -0.3504 ZZ= 20.7472 Eigenvalues: 20.6724 23.7549 27.7447 13 H Isotropic = 23.3373 Anisotropy = 9.1957 XX= 29.1502 YX= -0.0963 ZX= 1.4194 XY= 0.4715 YY= 21.6328 ZY= -0.0407 XZ= 2.1666 YZ= -0.1983 ZZ= 19.2287 Eigenvalues: 18.9064 21.6377 29.4677 14 O Isotropic = 152.8237 Anisotropy = 258.1075 XX= 7.5201 YX= 15.5198 ZX= 5.1467 XY= -46.6254 YY= 128.4355 ZY= -19.0277 XZ= -6.4156 YZ= -24.1835 ZZ= 322.5156 Eigenvalues: 5.5160 128.0599 324.8954 15 H Isotropic = 14.8819 Anisotropy = 26.1629 XX= 32.0912 YX= 0.9884 ZX= -0.1351 XY= 3.3047 YY= 12.5057 ZY= 0.6493 XZ= -0.1454 YZ= 0.7415 ZZ= 0.0488 Eigenvalues: 0.0080 12.3139 32.3239 16 C Isotropic = -15.7957 Anisotropy = 167.3326 XX= -83.1616 YX= 17.5945 ZX= 2.9150 XY= 22.1985 YY= -56.0416 ZY= -18.1606 XZ= -1.2501 YZ= -30.5745 ZZ= 91.8162 Eigenvalues: -94.5091 -48.6373 95.7594 17 O Isotropic = -80.7015 Anisotropy = 659.9145 XX= -205.6598 YX= -28.0123 ZX= -0.8816 XY= 28.7835 YY= -384.6724 ZY= -79.4880 XZ= 3.2887 YZ= -101.5258 ZZ= 348.2278 Eigenvalues: -395.6853 -205.6607 359.2416 18 C Isotropic = 39.5993 Anisotropy = 178.1982 XX= -30.9084 YX= 33.7565 ZX= 21.5904 XY= 27.7094 YY= -0.1985 ZY= 14.9191 XZ= 31.3458 YZ= 30.7516 ZZ= 149.9050 Eigenvalues: -50.5073 10.9072 158.3981 19 C Isotropic = 50.0286 Anisotropy = 183.9180 XX= -20.0583 YX= -41.5209 ZX= 32.8891 XY= -30.3618 YY= 6.1396 ZY= 28.1917 XZ= 28.9950 YZ= 31.7685 ZZ= 164.0047 Eigenvalues: -53.5526 30.9979 172.6407 20 C Isotropic = 50.0366 Anisotropy = 185.1168 XX= 39.8184 YX= 10.0747 ZX= 16.5781 XY= 10.7160 YY= -56.8301 ZY= 30.5288 XZ= 15.6839 YZ= 30.3610 ZZ= 167.1214 Eigenvalues: -61.5619 38.2238 173.4478 21 C Isotropic = 44.6993 Anisotropy = 193.2957 XX= -46.5599 YX= 41.2883 ZX= 24.2218 XY= 42.1855 YY= 12.0534 ZY= 15.6102 XZ= 22.0477 YZ= 15.0210 ZZ= 168.6044 Eigenvalues: -69.0336 29.5684 173.5631 22 C Isotropic = 49.1819 Anisotropy = 187.0329 XX= -26.1182 YX= -41.7507 ZX= 32.9851 XY= -42.0080 YY= 8.1240 ZY= 27.5663 XZ= 33.5679 YZ= 28.2533 ZZ= 165.5398 Eigenvalues: -62.4295 36.1046 173.8704 23 C Isotropic = 49.3386 Anisotropy = 198.5143 XX= 29.2430 YX= 7.1238 ZX= 19.9391 XY= 0.1084 YY= -55.2509 ZY= 30.3024 XZ= 28.3906 YZ= 28.7653 ZZ= 174.0237 Eigenvalues: -58.9977 25.3320 181.6815 24 H Isotropic = 23.2268 Anisotropy = 8.3489 XX= 28.5112 YX= -0.0794 ZX= -1.1530 XY= -0.5851 YY= 21.8611 ZY= 0.0691 XZ= -2.0252 YZ= -0.1437 ZZ= 19.3081 Eigenvalues: 19.0385 21.8491 28.7927 25 H Isotropic = 24.0558 Anisotropy = 5.5724 XX= 25.2151 YX= -1.9004 ZX= -0.2891 XY= -2.0613 YY= 26.2300 ZY= -0.3910 XZ= -0.2442 YZ= -0.4135 ZZ= 20.7222 Eigenvalues: 20.6498 23.7468 27.7707 26 H Isotropic = 23.9833 Anisotropy = 5.4580 XX= 24.2444 YX= 1.6105 ZX= -0.5885 XY= 1.6578 YY= 26.5716 ZY= -0.9264 XZ= -0.7352 YZ= -1.0030 ZZ= 21.1337 Eigenvalues: 20.9177 23.4102 27.6219 27 H Isotropic = 24.1101 Anisotropy = 5.9209 XX= 27.9485 YX= -0.1220 ZX= -0.8458 XY= -0.0253 YY= 23.6282 ZY= -0.3104 XZ= -0.9363 YZ= -0.4616 ZZ= 20.7535 Eigenvalues: 20.5942 23.6788 28.0574 28 H Isotropic = 23.5556 Anisotropy = 8.7383 XX= 26.3169 YX= -4.0860 ZX= 0.4002 XY= -2.8263 YY= 25.3819 ZY= -0.2337 XZ= 0.3316 YZ= -0.9880 ZZ= 18.9680 Eigenvalues: 18.9101 22.3756 29.3811 29 H Isotropic = 24.6006 Anisotropy = 10.9456 XX= 31.8684 YX= -0.2596 ZX= -0.0080 XY= -0.7254 YY= 23.0735 ZY= -1.0438 XZ= -0.3703 YZ= -0.1487 ZZ= 18.8601 Eigenvalues: 18.7723 23.1318 31.8977 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16047 -19.11944 -10.27235 -10.26938 -10.20169 Alpha occ. eigenvalues -- -10.19489 -10.19261 -10.19096 -10.18943 -10.18881 Alpha occ. eigenvalues -- -10.18834 -10.18728 -10.18631 -10.18563 -10.18554 Alpha occ. eigenvalues -- -10.18450 -10.17452 -1.08968 -1.03949 -0.87878 Alpha occ. eigenvalues -- -0.87416 -0.80753 -0.77993 -0.76596 -0.76290 Alpha occ. eigenvalues -- -0.75201 -0.67433 -0.64811 -0.62383 -0.61804 Alpha occ. eigenvalues -- -0.59322 -0.57883 -0.54578 -0.52827 -0.50102 Alpha occ. eigenvalues -- -0.49309 -0.47995 -0.46785 -0.46529 -0.44972 Alpha occ. eigenvalues -- -0.44360 -0.44176 -0.43741 -0.43542 -0.43173 Alpha occ. eigenvalues -- -0.40795 -0.38754 -0.38188 -0.37162 -0.37040 Alpha occ. eigenvalues -- -0.36830 -0.35804 -0.35515 -0.28840 -0.27903 Alpha occ. eigenvalues -- -0.27364 -0.27241 -0.26899 -0.24328 Alpha virt. eigenvalues -- -0.09171 -0.04358 -0.02710 -0.02528 -0.00226 Alpha virt. eigenvalues -- 0.00790 0.01196 0.01903 0.02113 0.02899 Alpha virt. eigenvalues -- 0.03833 0.04019 0.04107 0.04653 0.05340 Alpha virt. eigenvalues -- 0.05649 0.05864 0.06426 0.06520 0.07506 Alpha virt. eigenvalues -- 0.08139 0.08653 0.08705 0.08975 0.09138 Alpha virt. eigenvalues -- 0.10209 0.11303 0.11588 0.11870 0.12588 Alpha virt. eigenvalues -- 0.12899 0.13138 0.13201 0.13982 0.14155 Alpha virt. eigenvalues -- 0.14464 0.14916 0.14948 0.15654 0.15906 Alpha virt. eigenvalues -- 0.16037 0.16467 0.16736 0.16921 0.17658 Alpha virt. eigenvalues -- 0.18110 0.18641 0.18745 0.18923 0.19502 Alpha virt. eigenvalues -- 0.19604 0.19823 0.19880 0.20351 0.20531 Alpha virt. eigenvalues -- 0.21053 0.21535 0.21707 0.21904 0.22456 Alpha virt. eigenvalues -- 0.22734 0.23233 0.23517 0.23709 0.23977 Alpha virt. eigenvalues -- 0.24599 0.25094 0.25683 0.25994 0.26206 Alpha virt. eigenvalues -- 0.26377 0.27357 0.27620 0.28316 0.28721 Alpha virt. eigenvalues -- 0.28840 0.29363 0.29655 0.29899 0.30401 Alpha virt. eigenvalues -- 0.31303 0.31407 0.32578 0.32666 0.33400 Alpha virt. eigenvalues -- 0.33878 0.34037 0.34572 0.35020 0.35595 Alpha virt. eigenvalues -- 0.36981 0.37869 0.38277 0.38469 0.39844 Alpha virt. eigenvalues -- 0.40819 0.41432 0.42862 0.45755 0.46458 Alpha virt. eigenvalues -- 0.47378 0.48083 0.48315 0.48640 0.49654 Alpha virt. eigenvalues -- 0.50342 0.50603 0.51038 0.51407 0.51570 Alpha virt. eigenvalues -- 0.52121 0.52768 0.53283 0.53405 0.53645 Alpha virt. eigenvalues -- 0.54536 0.55122 0.55305 0.55732 0.55879 Alpha virt. eigenvalues -- 0.56720 0.57415 0.58326 0.59222 0.59443 Alpha virt. eigenvalues -- 0.59872 0.60019 0.60769 0.61015 0.62728 Alpha virt. eigenvalues -- 0.62980 0.63079 0.63792 0.64197 0.64782 Alpha virt. eigenvalues -- 0.64860 0.65069 0.66195 0.67244 0.68231 Alpha virt. eigenvalues -- 0.68714 0.69640 0.69791 0.70519 0.70834 Alpha virt. eigenvalues -- 0.70896 0.71607 0.71757 0.72332 0.74088 Alpha virt. eigenvalues -- 0.74871 0.75572 0.75765 0.76375 0.76902 Alpha virt. eigenvalues -- 0.77363 0.77798 0.78693 0.78744 0.79605 Alpha virt. eigenvalues -- 0.80093 0.80428 0.80666 0.80948 0.81063 Alpha virt. eigenvalues -- 0.82337 0.82745 0.83113 0.83745 0.84420 Alpha virt. eigenvalues -- 0.84555 0.85664 0.86406 0.87212 0.87492 Alpha virt. eigenvalues -- 0.87915 0.89002 0.89432 0.91454 0.91643 Alpha virt. eigenvalues -- 0.93618 0.96980 0.97714 0.98426 1.00622 Alpha virt. eigenvalues -- 1.01991 1.02206 1.02981 1.04302 1.05921 Alpha virt. eigenvalues -- 1.06498 1.06921 1.07968 1.09815 1.10446 Alpha virt. eigenvalues -- 1.11476 1.13028 1.14441 1.14934 1.16671 Alpha virt. eigenvalues -- 1.17297 1.17770 1.17851 1.18445 1.19330 Alpha virt. eigenvalues -- 1.20207 1.21233 1.22450 1.23289 1.24158 Alpha virt. eigenvalues -- 1.25295 1.26681 1.27336 1.28364 1.29263 Alpha virt. eigenvalues -- 1.31436 1.31957 1.32138 1.32566 1.33023 Alpha virt. eigenvalues -- 1.33127 1.33594 1.34010 1.34569 1.35061 Alpha virt. eigenvalues -- 1.36569 1.37129 1.38104 1.38289 1.40703 Alpha virt. eigenvalues -- 1.44157 1.46126 1.46500 1.48088 1.48216 Alpha virt. eigenvalues -- 1.49772 1.51005 1.51443 1.52431 1.54391 Alpha virt. eigenvalues -- 1.55475 1.56562 1.56813 1.57844 1.59970 Alpha virt. eigenvalues -- 1.61524 1.62902 1.63626 1.64129 1.65852 Alpha virt. eigenvalues -- 1.67013 1.68058 1.68884 1.71016 1.72817 Alpha virt. eigenvalues -- 1.75316 1.75460 1.77112 1.77687 1.78502 Alpha virt. eigenvalues -- 1.80045 1.82519 1.83781 1.89228 1.91099 Alpha virt. eigenvalues -- 1.91957 1.94045 1.94217 1.96140 1.99294 Alpha virt. eigenvalues -- 1.99767 2.03374 2.08343 2.11931 2.14760 Alpha virt. eigenvalues -- 2.15100 2.17507 2.18566 2.22633 2.23856 Alpha virt. eigenvalues -- 2.26713 2.32034 2.33700 2.34078 2.34346 Alpha virt. eigenvalues -- 2.38683 2.38839 2.41877 2.51439 2.55930 Alpha virt. eigenvalues -- 2.57460 2.58668 2.59827 2.61021 2.63707 Alpha virt. eigenvalues -- 2.64098 2.64274 2.65830 2.66198 2.66575 Alpha virt. eigenvalues -- 2.67993 2.71429 2.72595 2.73388 2.74530 Alpha virt. eigenvalues -- 2.75636 2.76071 2.76394 2.76676 2.76833 Alpha virt. eigenvalues -- 2.79734 2.81299 2.81656 2.83215 2.83318 Alpha virt. eigenvalues -- 2.83477 2.83621 2.85934 2.87665 2.89392 Alpha virt. eigenvalues -- 2.89863 2.91568 2.94972 2.97036 2.97295 Alpha virt. eigenvalues -- 2.98570 2.99543 3.02768 3.06178 3.07916 Alpha virt. eigenvalues -- 3.08538 3.09962 3.10401 3.11312 3.11874 Alpha virt. eigenvalues -- 3.12574 3.13028 3.14433 3.15143 3.18100 Alpha virt. eigenvalues -- 3.19687 3.20806 3.20819 3.23724 3.24729 Alpha virt. eigenvalues -- 3.26222 3.28094 3.28313 3.28862 3.29035 Alpha virt. eigenvalues -- 3.29548 3.29742 3.30764 3.31759 3.32833 Alpha virt. eigenvalues -- 3.34432 3.36043 3.36361 3.39137 3.40700 Alpha virt. eigenvalues -- 3.41047 3.42621 3.43269 3.44367 3.46242 Alpha virt. eigenvalues -- 3.46602 3.47723 3.48128 3.49756 3.50205 Alpha virt. eigenvalues -- 3.50866 3.53460 3.54947 3.56197 3.57313 Alpha virt. eigenvalues -- 3.57612 3.57935 3.58622 3.58741 3.59233 Alpha virt. eigenvalues -- 3.60402 3.60873 3.62182 3.62701 3.63518 Alpha virt. eigenvalues -- 3.64586 3.66039 3.67703 3.68212 3.69876 Alpha virt. eigenvalues -- 3.71112 3.73503 3.74310 3.75650 3.75793 Alpha virt. eigenvalues -- 3.75995 3.76455 3.77454 3.78827 3.81395 Alpha virt. eigenvalues -- 3.82286 3.83534 3.85974 3.86930 3.87718 Alpha virt. eigenvalues -- 3.90731 3.90863 3.91713 3.92388 3.93988 Alpha virt. eigenvalues -- 3.94517 3.94892 3.96965 3.97654 3.98113 Alpha virt. eigenvalues -- 4.05154 4.07824 4.11744 4.12312 4.14174 Alpha virt. eigenvalues -- 4.14763 4.20115 4.22074 4.43659 4.48612 Alpha virt. eigenvalues -- 4.53375 4.53428 4.59723 4.62283 4.67299 Alpha virt. eigenvalues -- 4.74794 4.81698 4.82111 4.90984 5.01743 Alpha virt. eigenvalues -- 5.09134 5.13798 5.28961 5.29417 5.41902 Alpha virt. eigenvalues -- 5.64844 5.92584 6.08571 6.79718 6.90634 Alpha virt. eigenvalues -- 6.96776 7.03747 7.03983 7.08301 7.28615 Alpha virt. eigenvalues -- 7.32262 7.34149 7.48916 23.65684 23.69817 Alpha virt. eigenvalues -- 23.91744 23.93934 23.99199 24.00062 24.03009 Alpha virt. eigenvalues -- 24.05145 24.06255 24.12287 24.13143 24.13774 Alpha virt. eigenvalues -- 24.15727 24.18979 24.23525 50.00625 50.08080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.689441 -0.686110 -1.700884 -0.157305 -0.463198 0.035052 2 C -0.686110 8.655171 0.680586 -0.558082 0.060887 -0.135499 3 C -1.700884 0.680586 6.992011 0.306503 0.319872 -0.430786 4 C -0.157305 -0.558082 0.306503 9.282939 -1.635391 0.418355 5 C -0.463198 0.060887 0.319872 -1.635391 7.086606 0.144570 6 C 0.035052 -0.135499 -0.430786 0.418355 0.144570 5.390176 7 C -0.321235 0.335100 0.208649 -1.091756 0.858449 -0.064481 8 C 0.623569 0.457389 -0.714693 -0.924699 -0.559843 0.376665 9 H 0.008353 -0.009125 -0.065124 0.022329 -0.010722 0.024680 10 H 0.000282 0.001805 0.028991 -0.002798 0.019486 -0.074987 11 H -0.000106 -0.000488 -0.001942 0.025225 -0.075820 0.444403 12 H 0.000406 0.006747 0.014114 -0.038196 0.425860 -0.078180 13 H 0.004516 -0.031684 -0.063104 0.447141 -0.050646 0.029710 14 O -0.050800 0.324996 -0.110482 -0.002431 0.038635 -0.002861 15 H 0.033113 -0.035608 -0.004105 0.005127 -0.004417 -0.000549 16 C -0.141549 -2.692691 -0.213490 -0.216078 0.049273 -0.007314 17 O 0.024167 -0.167606 -0.049482 -0.004825 0.005287 -0.000355 18 C -1.709374 0.113055 -0.118325 -0.110167 0.040228 -0.008641 19 C 0.779134 0.096165 0.151189 0.062290 -0.009601 0.002795 20 C -0.430625 -0.115304 -0.002197 0.006054 -0.003761 0.002505 21 C 0.044486 -0.015658 -0.004458 -0.000525 0.000209 -0.000132 22 C -0.460089 0.023525 0.018608 -0.000262 -0.000407 0.000237 23 C -0.185268 -0.504830 -0.156117 -0.041278 0.002321 -0.000991 24 H 0.005769 -0.001788 0.000055 -0.000062 -0.000012 0.000002 25 H 0.000491 0.000024 -0.000007 0.000001 0.000000 -0.000000 26 H -0.000046 -0.000031 0.000010 0.000000 -0.000000 0.000000 27 H 0.000830 0.000337 0.000081 0.000003 -0.000001 0.000001 28 H 0.017976 -0.009224 -0.011429 -0.002277 -0.000098 -0.000033 29 H 0.293948 -0.042196 0.015462 0.005867 0.005504 -0.002165 7 8 9 10 11 12 1 C -0.321235 0.623569 0.008353 0.000282 -0.000106 0.000406 2 C 0.335100 0.457389 -0.009125 0.001805 -0.000488 0.006747 3 C 0.208649 -0.714693 -0.065124 0.028991 -0.001942 0.014114 4 C -1.091756 -0.924699 0.022329 -0.002798 0.025225 -0.038196 5 C 0.858449 -0.559843 -0.010722 0.019486 -0.075820 0.425860 6 C -0.064481 0.376665 0.024680 -0.074987 0.444403 -0.078180 7 C 8.283945 -1.998119 -0.093988 0.423046 -0.064285 0.021646 8 C -1.998119 9.131804 0.464209 -0.053127 0.014744 -0.009658 9 H -0.093988 0.464209 0.566787 -0.005761 -0.000381 0.000099 10 H 0.423046 -0.053127 -0.005761 0.563347 -0.005151 -0.000355 11 H -0.064285 0.014744 -0.000381 -0.005151 0.562138 -0.005274 12 H 0.021646 -0.009658 0.000099 -0.000355 -0.005274 0.562481 13 H -0.008588 0.014217 -0.000388 0.000081 -0.000330 -0.005471 14 O -0.035733 -0.083744 -0.000138 0.000034 0.000007 0.000048 15 H 0.004539 0.001222 0.000087 -0.000000 0.000000 0.000002 16 C -0.122729 -0.135891 -0.007888 0.000246 -0.000030 -0.000046 17 O 0.004544 0.018117 0.000039 0.000001 -0.000000 0.000001 18 C 0.026078 0.115542 -0.009126 0.000069 0.000009 -0.000013 19 C -0.012188 -0.106584 0.003276 -0.000045 -0.000007 -0.000000 20 C 0.000532 -0.004773 0.003245 -0.000009 -0.000001 0.000000 21 C 0.002432 0.000968 -0.000059 0.000000 0.000000 -0.000000 22 C -0.003758 -0.005049 -0.000058 -0.000000 -0.000000 0.000000 23 C 0.007904 0.058895 -0.001550 0.000003 0.000000 0.000001 24 H -0.000030 -0.000072 -0.000000 -0.000000 -0.000000 0.000000 25 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 H -0.000001 -0.000007 0.000000 0.000000 -0.000000 0.000000 27 H -0.000020 -0.000066 -0.000002 0.000000 0.000000 -0.000000 28 H 0.003649 0.005397 0.000198 -0.000002 0.000000 -0.000000 29 H 0.002738 -0.017964 0.002717 0.000010 -0.000001 0.000000 13 14 15 16 17 18 1 C 0.004516 -0.050800 0.033113 -0.141549 0.024167 -1.709374 2 C -0.031684 0.324996 -0.035608 -2.692691 -0.167606 0.113055 3 C -0.063104 -0.110482 -0.004105 -0.213490 -0.049482 -0.118325 4 C 0.447141 -0.002431 0.005127 -0.216078 -0.004825 -0.110167 5 C -0.050646 0.038635 -0.004417 0.049273 0.005287 0.040228 6 C 0.029710 -0.002861 -0.000549 -0.007314 -0.000355 -0.008641 7 C -0.008588 -0.035733 0.004539 -0.122729 0.004544 0.026078 8 C 0.014217 -0.083744 0.001222 -0.135891 0.018117 0.115542 9 H -0.000388 -0.000138 0.000087 -0.007888 0.000039 -0.009126 10 H 0.000081 0.000034 -0.000000 0.000246 0.000001 0.000069 11 H -0.000330 0.000007 0.000000 -0.000030 -0.000000 0.000009 12 H -0.005471 0.000048 0.000002 -0.000046 0.000001 -0.000013 13 H 0.535976 0.006483 -0.000737 -0.000280 0.000227 0.000125 14 O 0.006483 8.279895 0.220939 -0.016514 -0.019761 -0.010827 15 H -0.000737 0.220939 0.270552 -0.024923 0.086220 0.002030 16 C -0.000280 -0.016514 -0.024923 8.942315 0.395288 -0.142270 17 O 0.000227 -0.019761 0.086220 0.395288 8.437043 -0.004895 18 C 0.000125 -0.010827 0.002030 -0.142270 -0.004895 7.494237 19 C -0.000115 0.021518 -0.001448 0.445751 -0.116284 -0.958717 20 C -0.000027 0.002258 0.001348 0.494682 -0.039533 0.082291 21 C 0.000002 -0.000001 0.000080 -0.149050 -0.002329 -0.430757 22 C -0.000004 0.003053 -0.004550 0.123548 0.006801 0.251047 23 C 0.000024 -0.011891 0.008988 -0.569928 0.036404 0.536971 24 H -0.000000 0.000264 -0.000343 -0.021891 0.007709 -0.050780 25 H -0.000000 0.000001 -0.000000 0.006394 0.000100 0.014803 26 H -0.000000 -0.000000 0.000000 -0.000411 0.000005 -0.002352 27 H -0.000000 0.000001 -0.000000 0.002498 0.000024 0.025801 28 H -0.000000 -0.000040 0.000008 -0.011156 0.000015 -0.072250 29 H 0.000047 0.009837 -0.000795 -0.006367 0.007260 0.059005 19 20 21 22 23 24 1 C 0.779134 -0.430625 0.044486 -0.460089 -0.185268 0.005769 2 C 0.096165 -0.115304 -0.015658 0.023525 -0.504830 -0.001788 3 C 0.151189 -0.002197 -0.004458 0.018608 -0.156117 0.000055 4 C 0.062290 0.006054 -0.000525 -0.000262 -0.041278 -0.000062 5 C -0.009601 -0.003761 0.000209 -0.000407 0.002321 -0.000012 6 C 0.002795 0.002505 -0.000132 0.000237 -0.000991 0.000002 7 C -0.012188 0.000532 0.002432 -0.003758 0.007904 -0.000030 8 C -0.106584 -0.004773 0.000968 -0.005049 0.058895 -0.000072 9 H 0.003276 0.003245 -0.000059 -0.000058 -0.001550 -0.000000 10 H -0.000045 -0.000009 0.000000 -0.000000 0.000003 -0.000000 11 H -0.000007 -0.000001 0.000000 -0.000000 0.000000 -0.000000 12 H -0.000000 0.000000 -0.000000 0.000000 0.000001 0.000000 13 H -0.000115 -0.000027 0.000002 -0.000004 0.000024 -0.000000 14 O 0.021518 0.002258 -0.000001 0.003053 -0.011891 0.000264 15 H -0.001448 0.001348 0.000080 -0.004550 0.008988 -0.000343 16 C 0.445751 0.494682 -0.149050 0.123548 -0.569928 -0.021891 17 O -0.116284 -0.039533 -0.002329 0.006801 0.036404 0.007709 18 C -0.958717 0.082291 -0.430757 0.251047 0.536971 -0.050780 19 C 9.021485 -1.817623 0.319518 -0.507181 -1.138148 0.025811 20 C -1.817623 8.144155 0.000214 0.765265 -0.965383 -0.008864 21 C 0.319518 0.000214 5.362854 0.157799 0.424289 0.027563 22 C -0.507181 0.765265 0.157799 6.757998 -1.203202 -0.057985 23 C -1.138148 -0.965383 0.424289 -1.203202 9.030389 0.422723 24 H 0.025811 -0.008864 0.027563 -0.057985 0.422723 0.534863 25 H -0.008063 0.020067 -0.078887 0.425525 -0.038453 -0.005417 26 H 0.015978 -0.063847 0.444439 -0.074890 0.022409 -0.000326 27 H -0.053166 0.424866 -0.074506 0.020901 -0.005103 0.000086 28 H 0.475892 -0.110001 0.026070 -0.011374 0.025493 -0.000384 29 H -0.024862 0.002247 -0.001281 0.001703 0.013226 0.000011 25 26 27 28 29 1 C 0.000491 -0.000046 0.000830 0.017976 0.293948 2 C 0.000024 -0.000031 0.000337 -0.009224 -0.042196 3 C -0.000007 0.000010 0.000081 -0.011429 0.015462 4 C 0.000001 0.000000 0.000003 -0.002277 0.005867 5 C 0.000000 -0.000000 -0.000001 -0.000098 0.005504 6 C -0.000000 0.000000 0.000001 -0.000033 -0.002165 7 C 0.000000 -0.000001 -0.000020 0.003649 0.002738 8 C 0.000000 -0.000007 -0.000066 0.005397 -0.017964 9 H -0.000000 0.000000 -0.000002 0.000198 0.002717 10 H -0.000000 0.000000 0.000000 -0.000002 0.000010 11 H 0.000000 -0.000000 0.000000 0.000000 -0.000001 12 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 13 H -0.000000 -0.000000 -0.000000 -0.000000 0.000047 14 O 0.000001 -0.000000 0.000001 -0.000040 0.009837 15 H -0.000000 0.000000 -0.000000 0.000008 -0.000795 16 C 0.006394 -0.000411 0.002498 -0.011156 -0.006367 17 O 0.000100 0.000005 0.000024 0.000015 0.007260 18 C 0.014803 -0.002352 0.025801 -0.072250 0.059005 19 C -0.008063 0.015978 -0.053166 0.475892 -0.024862 20 C 0.020067 -0.063847 0.424866 -0.110001 0.002247 21 C -0.078887 0.444439 -0.074506 0.026070 -0.001281 22 C 0.425525 -0.074890 0.020901 -0.011374 0.001703 23 C -0.038453 0.022409 -0.005103 0.025493 0.013226 24 H -0.005417 -0.000326 0.000086 -0.000384 0.000011 25 H 0.564218 -0.005263 -0.000357 0.000105 -0.000000 26 H -0.005263 0.563448 -0.005180 -0.000393 -0.000001 27 H -0.000357 -0.005180 0.564978 -0.005617 -0.000019 28 H 0.000105 -0.000393 -0.005617 0.572349 0.000895 29 H -0.000000 -0.000001 -0.000019 0.000895 0.579148 Mulliken charges: 1 1 C -0.254944 2 C 0.250137 3 C 0.910496 4 C 0.204298 5 C -0.243269 6 C -0.062179 7 C -0.366343 8 C -0.668451 9 H 0.108292 10 H 0.104835 11 H 0.107288 12 H 0.105790 13 H 0.122826 14 O -0.562747 15 H 0.443223 16 C 0.020501 17 O -0.624184 18 C 0.867203 19 C -0.666766 20 C -0.387783 21 C -0.053280 22 C -0.227203 23 C 0.232102 24 H 0.123096 25 H 0.104720 26 H 0.106457 27 H 0.103630 28 H 0.106230 29 H 0.096024 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.158920 2 C 0.250137 3 C 0.910496 4 C 0.327124 5 C -0.137478 6 C 0.045110 7 C -0.261508 8 C -0.560159 14 O -0.119525 16 C 0.020501 17 O -0.624184 18 C 0.867203 19 C -0.560536 20 C -0.284153 21 C 0.053177 22 C -0.122483 23 C 0.355198 Electronic spatial extent (au): = 5794.9775 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6596 Y= 4.3447 Z= 0.5912 Tot= 4.4340 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.0674 YY= -95.7711 ZZ= -105.4597 XY= -1.2694 XZ= -0.0451 YZ= -3.3201 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.6987 YY= -4.0050 ZZ= -13.6936 XY= -1.2694 XZ= -0.0451 YZ= -3.3201 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.0464 YYY= 19.6615 ZZZ= -3.3730 XYY= 4.7408 XXY= 20.1860 XXZ= 20.1641 XZZ= 0.1326 YZZ= -9.0626 YYZ= 0.1619 XYZ= 0.4807 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5758.4216 YYYY= -1034.7696 ZZZZ= -149.7841 XXXY= -0.9526 XXXZ= 1.6054 YYYX= -9.5505 YYYZ= -17.0556 ZZZX= -0.1956 ZZZY= 3.8341 XXYY= -1188.9111 XXZZ= -1291.1450 YYZZ= -217.2911 XXYZ= -30.3408 YYXZ= -0.5160 ZZXY= -0.0689 N-N= 1.046729615701D+03 E-N=-3.792293640861D+03 KE= 7.265094523485D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C15H12O2\BESSELMAN\25-Mar -2024\0\\#N B3LYP/6-311+G(2d,p) NMR SCRF=(PCM,Solvent=chloroform) Geom =Connectivity\\C15H12O2 C1 keto-enol (chloroform)\\0,1\C\C,1,1.3770531 78\C,2,1.474359044,1,124.4703949\C,3,1.401045573,2,119.4381084,1,163.6 536098,0\C,4,1.388656715,3,120.5010253,2,-179.4567957,0\C,5,1.39176245 4,4,120.1809817,3,-0.44066775,0\C,6,1.393017799,5,119.7688294,4,-0.056 21358,0\C,3,1.401214098,4,118.8460617,5,0.67487957,0\H,8,1.081938668,3 ,120.3261756,4,178.2943286,0\H,7,1.083130706,8,119.6871398,3,179.55072 82,0\H,6,1.08333804,5,120.1543454,4,-179.7897306,0\H,5,1.083204251,6,1 20.1072463,7,179.9195824,0\H,4,1.081268469,5,120.2125326,6,-179.986585 8,0\O,2,1.326147269,3,114.9332558,4,-15.44759774,0\H,14,1.016175774,2, 105.1647948,3,178.3869253,0\C,1,1.433838631,2,120.6951102,3,-179.30565 79,0\O,16,1.258974851,1,120.8310425,2,0.9683141,0\C,16,1.491737941,1,1 20.6294195,2,-179.9029985,0\C,18,1.399782991,16,122.6857872,1,16.33934 676,0\C,19,1.389687506,18,120.4848786,16,179.2950733,0\C,20,1.39181575 7,19,120.13098,18,0.43450328,0\C,21,1.393243706,20,119.8399379,19,-0.4 1778348,0\C,18,1.40011232,16,118.4406005,1,-164.4245617,0\H,23,1.08183 8507,18,118.7116838,16,0.39209654,0\H,22,1.083334855,23,119.8727739,18 ,-179.4820583,0\H,21,1.083471464,22,120.1095801,23,179.7593877,0\H,20, 1.083221925,21,120.1174646,22,179.4218043,0\H,19,1.081834284,18,120.53 80152,16,0.60979791,0\H,1,1.07608616,2,119.1877266,3,-2.15483966,0\\Ve rsion=ES64L-G16RevC.01\State=1-A\HF=-729.5015083\RMSD=9.198e-09\Dipole =1.6381199,0.0042371,-0.5998193\Quadrupole=-0.6526152,-9.4074049,10.06 00201,-2.8802016,6.6092439,1.6655992\PG=C01 [X(C15H12O2)]\\@ The archive entry for this job was punched. IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER. Job cpu time: 0 days 0 hours 50 minutes 45.8 seconds. Elapsed time: 0 days 0 hours 50 minutes 56.1 seconds. File lengths (MBytes): RWF= 255 Int= 0 D2E= 0 Chk= 24 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 25 18:16:13 2024.