Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/106933/Gau-603395.inp" -scrdir="/scratch/webmo-1704971/106933/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 603396. 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 13-Feb-2024 ****************************************** --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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; ---------------------------- C14H13ON E-imine conformer 1 ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 N 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 C 12 B12 11 A11 6 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 C 13 B17 14 A16 15 D15 0 H 18 B18 13 A17 14 D16 0 H 17 B19 18 A18 13 D17 0 H 16 B20 15 A19 14 D18 0 H 15 B21 16 A20 17 D19 0 H 14 B22 15 A21 16 D20 0 H 12 B23 13 A22 14 D21 0 H 5 B24 6 A23 7 D22 0 H 4 B25 5 A24 6 D23 0 H 1 B26 2 A25 3 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.41821 B2 1.36552 B3 1.40359 B4 1.38697 B5 1.41013 B6 1.40137 B7 1.4006 B8 1.08406 B9 1.08582 B10 1.4049 B11 1.28175 B12 1.46764 B13 1.40637 B14 1.39032 B15 1.40002 B16 1.39573 B17 1.40363 B18 1.08804 B19 1.08667 B20 1.0868 B21 1.08687 B22 1.0852 B23 1.10081 B24 1.08627 B25 1.08574 B26 1.09159 B27 1.09821 B28 1.09819 A1 118.2046 A2 115.70012 A3 120.42579 A4 120.81396 A5 118.07035 A6 119.47291 A7 121.04075 A8 120.25077 A9 124.41994 A10 120.76389 A11 122.59073 A12 121.52234 A13 120.25614 A14 120.29365 A15 119.8877 A16 119.0341 A17 119.36755 A18 119.93352 A19 120.05071 A20 119.90102 A21 121.29232 A22 115.35263 A23 119.86999 A24 121.1447 A25 105.93424 A26 111.60574 A27 111.59818 D1 -178.95368 D2 -179.76752 D3 -0.21506 D4 -1.54731 D5 1.08056 D6 179.13683 D7 179.31881 D8 -179.20633 D9 -31.77242 D10 177.48886 D11 -1.15821 D12 179.85268 D13 0.12613 D14 -0.06308 D15 -0.1087 D16 -179.98921 D17 -179.98491 D18 179.90868 D19 -179.97652 D20 -179.93974 D21 179.64894 D22 176.21743 D23 178.98948 D24 179.95571 D25 -61.2343 D26 61.13416 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.418215 3 6 0 1.203385 0.000000 2.063589 4 6 0 1.142152 -0.023095 3.465652 5 6 0 2.306242 -0.020330 4.219697 6 6 0 3.570798 0.001093 3.596068 7 6 0 3.615681 -0.013942 2.195497 8 6 0 2.451611 0.002949 1.428290 9 1 0 2.528480 0.006584 0.346965 10 1 0 4.588526 -0.022983 1.713323 11 7 0 4.795754 -0.010704 4.283891 12 6 0 4.906310 0.540901 5.435583 13 6 0 6.150827 0.505832 6.212707 14 6 0 7.294228 -0.162869 5.740093 15 6 0 8.460504 -0.176805 6.496789 16 6 0 8.505833 0.472240 7.736444 17 6 0 7.376011 1.137574 8.214875 18 6 0 6.206079 1.153931 7.456532 19 1 0 5.324596 1.672782 7.827479 20 1 0 7.406034 1.642897 9.176433 21 1 0 9.419122 0.457587 8.325357 22 1 0 9.340068 -0.695299 6.124194 23 1 0 7.240784 -0.661364 4.777644 24 1 0 4.073365 1.087340 5.903974 25 1 0 2.237878 -0.071627 5.302594 26 1 0 0.165996 -0.055931 3.939861 27 1 0 -1.049653 -0.000811 -0.299680 28 1 0 0.491359 0.895048 -0.404381 29 1 0 0.492937 -0.894213 -0.404237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418215 0.000000 3 C 2.388836 1.365520 0.000000 4 C 3.649080 2.344577 1.403590 0.000000 5 C 4.808847 3.628701 2.421881 1.386975 0.000000 6 C 5.067771 4.182540 2.820130 2.432265 1.410132 7 C 4.230077 3.698312 2.415940 2.780598 2.410820 8 C 2.837326 2.451633 1.400600 2.422025 2.795286 9 H 2.552183 2.746057 2.168575 3.413062 3.879196 10 H 4.898018 4.598064 3.403291 3.866284 3.389799 11 N 6.430481 5.586722 4.223146 3.744125 2.490357 12 C 7.342344 6.364251 5.037317 4.285744 2.924673 13 C 8.757069 7.815094 6.476745 5.736977 4.362312 14 C 9.283369 8.480030 7.116289 6.560538 5.216504 15 C 10.668630 9.869311 8.505898 7.922733 6.563884 16 C 11.507596 10.606235 9.259052 8.526947 7.144583 17 C 11.098819 10.094266 8.788271 7.922327 6.557800 18 C 9.769690 8.735460 7.445961 6.554073 5.202376 19 H 9.613478 8.498717 7.280454 6.276494 4.999318 20 H 11.906107 10.850733 9.579380 8.638563 7.303659 21 H 12.579380 11.689220 10.340089 9.610204 8.226658 22 H 11.190445 10.481725 9.120173 8.644393 7.318292 23 H 8.700129 8.009502 6.652344 6.270728 5.007188 24 H 7.254758 6.156025 4.916060 3.971207 2.680754 25 H 5.755930 4.483484 3.400950 2.139469 1.086265 26 H 3.943753 2.527722 2.144691 1.085741 2.158757 27 H 1.091595 2.013190 3.265152 4.356860 5.629137 28 H 1.098212 2.089115 2.720104 4.030344 5.051120 29 H 1.098185 2.089003 2.719286 4.019498 5.043066 6 7 8 9 10 6 C 0.000000 7 C 1.401370 0.000000 8 C 2.439640 1.394257 0.000000 9 H 3.412202 2.144644 1.084060 0.000000 10 H 2.140345 1.085818 2.155997 2.472165 0.000000 11 N 1.404905 2.398743 3.694543 4.543150 2.578936 12 C 2.336408 3.531533 4.730046 5.642127 3.778117 13 C 3.709193 4.778609 6.068586 6.912132 4.792169 14 C 4.299728 5.110581 6.486145 7.199089 4.853376 15 C 5.688151 6.480737 7.863129 8.546513 6.156088 16 C 6.459046 7.406217 8.755949 9.515776 7.201981 17 C 6.091356 7.190200 8.461372 9.310301 7.168483 18 C 4.814243 5.979346 7.194477 8.086228 6.081616 19 H 4.875981 6.122471 7.210548 8.157976 6.387513 20 H 6.967427 8.114515 9.341812 10.218980 8.149326 21 H 7.535082 8.454433 9.814399 10.551734 8.202718 22 H 6.337260 6.976211 8.365997 8.959171 6.518047 23 H 3.912004 4.497556 5.881808 6.502529 4.102690 24 H 2.599795 3.895522 4.882390 5.868138 4.365749 25 H 2.166610 3.399371 3.880912 4.964758 4.290779 26 H 3.422590 3.865863 3.396393 4.300481 4.951498 27 H 6.043626 5.290692 3.904451 3.636102 5.986796 28 H 5.126957 4.164975 2.827916 2.346007 4.702577 29 H 5.126132 4.157526 2.828331 2.349293 4.692223 11 12 13 14 15 11 N 0.000000 12 C 1.281750 0.000000 13 C 2.413165 1.467642 0.000000 14 C 2.895868 2.508021 1.406375 0.000000 15 C 4.284263 3.778036 2.425140 1.390318 0.000000 16 C 5.090977 4.272616 2.805166 2.420077 1.400021 17 C 4.840342 3.765622 2.430813 2.796853 2.419822 18 C 3.662110 2.479807 1.403634 2.421610 2.788260 19 H 3.958638 2.679046 2.156831 3.406794 3.876290 20 H 5.786616 4.632168 3.413522 3.883520 3.406422 21 H 6.158594 5.359404 3.891962 3.403488 2.159875 22 H 4.950372 4.654093 3.409077 2.148599 1.086875 23 H 2.577853 2.707045 2.147035 1.085201 2.162863 24 H 2.086197 1.100811 2.179293 3.458878 4.603964 25 H 2.753943 2.741060 4.058687 5.076062 6.337053 26 H 4.642743 5.006393 6.426478 7.352820 8.680517 27 H 7.428189 8.286144 9.721871 10.301721 11.690425 28 H 6.428693 7.329556 8.715900 9.227825 10.596334 29 H 6.424434 7.459283 8.817924 9.194846 10.565082 16 17 18 19 20 16 C 0.000000 17 C 1.395731 0.000000 18 C 2.414937 1.394307 0.000000 19 H 3.401450 2.155186 1.088035 0.000000 20 H 2.157212 1.086667 2.153378 2.480515 0.000000 21 H 1.086798 2.156129 3.400499 4.299968 2.486325 22 H 2.158343 3.404099 3.875134 4.963165 4.303929 23 H 3.411730 3.881884 3.397404 4.292029 4.968528 24 H 4.835605 4.031161 2.638815 2.368163 4.703650 25 H 6.745864 6.028595 4.678468 4.352682 6.682519 26 H 9.178557 8.466671 7.093191 6.686792 9.095376 27 H 12.494414 12.032679 10.683534 10.463397 12.806136 28 H 11.431692 11.033985 9.722088 9.577503 11.839088 29 H 11.504103 11.215790 9.931092 9.884105 12.083752 21 22 23 24 25 21 H 0.000000 22 H 2.486063 0.000000 23 H 4.310855 2.494262 0.000000 24 H 5.902271 5.564572 3.789345 0.000000 25 H 7.809445 7.176705 5.064824 2.252526 0.000000 26 H 10.252640 9.452180 7.149900 4.520215 2.479916 27 H 13.571906 12.234981 9.744069 8.118787 6.496025 28 H 12.494184 11.110857 8.650465 7.256933 6.046020 29 H 12.558262 10.996895 8.511143 7.519277 6.024067 26 27 28 29 26 H 0.000000 27 H 4.410730 0.000000 28 H 4.458997 1.785565 0.000000 29 H 4.436303 1.785688 1.789262 0.000000 Stoichiometry C14H13NO Framework group C1[X(C14H13NO)] 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 5.941574 -0.455336 0.281319 2 8 0 5.014488 0.560393 -0.065293 3 6 0 3.684838 0.249503 -0.060559 4 6 0 2.815895 1.286707 -0.433667 5 6 0 1.444682 1.079646 -0.458142 6 6 0 0.897143 -0.173565 -0.114434 7 6 0 1.779744 -1.209591 0.219488 8 6 0 3.158360 -1.006611 0.266057 9 1 0 3.807016 -1.829452 0.544201 10 1 0 1.361624 -2.182389 0.459989 11 7 0 -0.475816 -0.471127 -0.128490 12 6 0 -1.345348 0.433067 0.134629 13 6 0 -2.790035 0.180552 0.079042 14 6 0 -3.303270 -1.074805 -0.293192 15 6 0 -4.676858 -1.285924 -0.334057 16 6 0 -5.560565 -0.250262 -0.007677 17 6 0 -5.061172 0.999620 0.361736 18 6 0 -3.683897 1.212568 0.404835 19 1 0 -3.292739 2.185992 0.693387 20 1 0 -5.742872 1.806760 0.616011 21 1 0 -6.633589 -0.419214 -0.042379 22 1 0 -5.065512 -2.259198 -0.622123 23 1 0 -2.603733 -1.865676 -0.543855 24 1 0 -1.056168 1.452619 0.432410 25 1 0 0.791458 1.885156 -0.781289 26 1 0 3.244246 2.244511 -0.712880 27 1 0 6.929325 0.004155 0.212073 28 1 0 5.781271 -0.816622 1.305938 29 1 0 5.887919 -1.305312 -0.411987 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5344651 0.1733387 0.1642631 Standard basis: 6-31G(d) (6D, 7F) There are 266 symmetry adapted cartesian basis functions of A symmetry. There are 266 symmetry adapted basis functions of A symmetry. 266 basis functions, 500 primitive gaussians, 266 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 934.7464044249 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. One-electron integrals computed using PRISM. NBasis= 266 RedAO= T EigKep= 4.25D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -671.274678404 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 266 NBasis= 266 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 266 NOA= 56 NOB= 56 NVA= 210 NVB= 210 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= 29 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= 3.92D-13 3.33D-08 XBig12= 8.09D+01 1.80D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.92D-13 3.33D-08 XBig12= 2.31D-01 1.94D-01. 3 vectors produced by pass 2 Test12= 3.92D-13 3.33D-08 XBig12= 6.26D-04 7.34D-03. 3 vectors produced by pass 3 Test12= 3.92D-13 3.33D-08 XBig12= 8.90D-07 2.01D-04. 3 vectors produced by pass 4 Test12= 3.92D-13 3.33D-08 XBig12= 2.47D-09 1.61D-05. 3 vectors produced by pass 5 Test12= 3.92D-13 3.33D-08 XBig12= 7.37D-12 8.99D-07. 1 vectors produced by pass 6 Test12= 3.92D-13 3.33D-08 XBig12= 1.96D-14 3.69D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-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 = 137.3431 Anisotropy = 65.1996 XX= 146.7595 YX= -34.6196 ZX= 11.4704 XY= -31.0405 YY= 142.4955 ZY= -8.2048 XZ= 10.7934 YZ= -8.3969 ZZ= 122.7744 Eigenvalues: 111.4420 119.7778 180.8095 2 O Isotropic = 236.8687 Anisotropy = 81.5343 XX= 243.3446 YX= 30.0493 ZX= -11.2682 XY= 69.6185 YY= 186.0452 ZY= 35.0192 XZ= -23.9556 YZ= 29.0803 ZZ= 281.2162 Eigenvalues: 147.2352 272.1459 291.2249 3 C Isotropic = 39.7893 Anisotropy = 126.2686 XX= -30.7024 YX= -6.8602 ZX= -7.8778 XY= -11.5297 YY= 33.9129 ZY= 25.6786 XZ= -14.5185 YZ= 23.0525 ZZ= 116.1576 Eigenvalues: -32.4152 27.8148 123.9684 4 C Isotropic = 77.7620 Anisotropy = 133.5834 XX= 59.0675 YX= -23.9103 ZX= 0.4081 XY= -20.6615 YY= 23.4439 ZY= 44.0107 XZ= 0.3900 YZ= 50.5152 ZZ= 150.7746 Eigenvalues: 0.1009 66.3676 166.8176 5 C Isotropic = 78.2044 Anisotropy = 147.3538 XX= 49.3396 YX= 31.8487 ZX= -17.3774 XY= 28.0106 YY= 32.5315 ZY= 49.5318 XZ= 10.8001 YZ= 65.7131 ZZ= 152.7422 Eigenvalues: -5.9387 64.1118 176.4403 6 C Isotropic = 52.2911 Anisotropy = 144.7566 XX= -19.3646 YX= -8.0761 ZX= 0.1628 XY= -11.5109 YY= 43.3846 ZY= 29.7515 XZ= -13.1520 YZ= 50.6116 ZZ= 132.8532 Eigenvalues: -20.8586 28.9363 148.7955 7 C Isotropic = 66.9134 Anisotropy = 148.5077 XX= 46.2393 YX= -18.4273 ZX= -5.6401 XY= -23.3637 YY= -1.1018 ZY= 46.0329 XZ= 7.4144 YZ= 36.3559 ZZ= 155.6028 Eigenvalues: -17.8385 52.6602 165.9186 8 C Isotropic = 86.0215 Anisotropy = 142.4434 XX= 51.8788 YX= 34.4907 ZX= -18.9513 XY= 16.6319 YY= 37.9211 ZY= 42.0719 XZ= -12.8623 YZ= 41.2930 ZZ= 168.2647 Eigenvalues: 6.8842 70.1966 180.9838 9 H Isotropic = 25.7248 Anisotropy = 7.2225 XX= 28.9119 YX= 2.6706 ZX= -0.3823 XY= 2.2196 YY= 26.6120 ZY= -1.2083 XZ= 0.0405 YZ= -1.2890 ZZ= 21.6504 Eigenvalues: 21.3296 25.3049 30.5398 10 H Isotropic = 25.0441 Anisotropy = 6.2341 XX= 28.9798 YX= -0.5670 ZX= 0.4063 XY= -1.1409 YY= 24.8680 ZY= -0.4099 XZ= 0.7155 YZ= -0.3980 ZZ= 21.2845 Eigenvalues: 21.2111 24.7210 29.2002 11 N Isotropic = -66.5065 Anisotropy = 451.2351 XX= -347.0077 YX= 16.1032 ZX= 37.8959 XY= 21.5825 YY= -65.9549 ZY= -63.2652 XZ= 32.6153 YZ= -88.8785 ZZ= 213.4430 Eigenvalues: -351.2326 -82.6038 234.3169 12 C Isotropic = 41.4762 Anisotropy = 109.2125 XX= 9.2238 YX= -53.9061 ZX= -15.0078 XY= -23.0686 YY= 16.7580 ZY= -31.2786 XZ= 24.8279 YZ= -37.2949 ZZ= 98.4467 Eigenvalues: -28.8926 39.0366 114.2845 13 C Isotropic = 59.6827 Anisotropy = 173.9109 XX= -21.2460 YX= -6.9119 ZX= 0.8724 XY= -7.8842 YY= 38.2947 ZY= -42.0011 XZ= 1.3295 YZ= -44.3177 ZZ= 161.9995 Eigenvalues: -22.2631 25.6880 175.6233 14 C Isotropic = 69.3912 Anisotropy = 172.7252 XX= 25.9001 YX= 34.1101 ZX= 12.9378 XY= 29.5941 YY= 14.4004 ZY= -52.5243 XZ= 6.8266 YZ= -53.9831 ZZ= 167.8730 Eigenvalues: -24.3856 48.0178 184.5413 15 C Isotropic = 67.8658 Anisotropy = 165.3588 XX= 44.8453 YX= -25.4174 ZX= -5.6064 XY= -25.5392 YY= -2.8618 ZY= -54.4523 XZ= -5.6044 YZ= -54.6958 ZZ= 161.6138 Eigenvalues: -28.5442 54.0365 178.1050 16 C Isotropic = 66.2773 Anisotropy = 167.4901 XX= -28.7652 YX= -13.5529 ZX= -0.9481 XY= -11.8784 YY= 60.2259 ZY= -35.4599 XZ= 0.7062 YZ= -34.8543 ZZ= 167.3710 Eigenvalues: -30.6814 51.5758 177.9373 17 C Isotropic = 68.4353 Anisotropy = 164.0996 XX= 22.3378 YX= 38.0810 ZX= 13.9064 XY= 38.6860 YY= 19.9795 ZY= -48.4147 XZ= 14.0395 YZ= -48.2968 ZZ= 162.9887 Eigenvalues: -27.9447 55.4157 177.8351 18 C Isotropic = 63.9697 Anisotropy = 159.9471 XX= 39.9306 YX= -25.2166 ZX= -5.6325 XY= -21.7990 YY= -2.7629 ZY= -52.2783 XZ= -5.3335 YZ= -52.5247 ZZ= 154.7414 Eigenvalues: -27.2435 48.5515 170.6011 19 H Isotropic = 24.9843 Anisotropy = 6.1639 XX= 28.5162 YX= -1.5789 ZX= -0.6874 XY= -1.2841 YY= 24.6600 ZY= 0.6579 XZ= -0.7146 YZ= 0.6496 ZZ= 21.7767 Eigenvalues: 21.6116 24.2477 29.0936 20 H Isotropic = 24.9214 Anisotropy = 4.6367 XX= 27.1299 YX= 1.2637 ZX= 0.2781 XY= 1.2866 YY= 25.7684 ZY= 1.1574 XZ= 0.2597 YZ= 1.1877 ZZ= 21.8659 Eigenvalues: 21.5394 25.2122 28.0125 21 H Isotropic = 24.9505 Anisotropy = 4.4872 XX= 25.2163 YX= -0.4667 ZX= -0.2006 XY= -0.3506 YY= 27.3832 ZY= 1.6258 XZ= -0.0849 YZ= 1.6939 ZZ= 22.2519 Eigenvalues: 21.7616 25.1479 27.9419 22 H Isotropic = 24.8827 Anisotropy = 5.0659 XX= 28.0344 YX= -0.7126 ZX= -0.3107 XY= -0.7962 YY= 25.0425 ZY= 1.0264 XZ= -0.3192 YZ= 1.0319 ZZ= 21.5712 Eigenvalues: 21.2874 25.1008 28.2600 23 H Isotropic = 23.8306 Anisotropy = 7.5421 XX= 27.6693 YX= 1.9298 ZX= 0.4441 XY= 2.2248 YY= 24.4295 ZY= 1.2063 XZ= 0.9130 YZ= 1.8184 ZZ= 19.3931 Eigenvalues: 18.9726 23.6605 28.8587 24 H Isotropic = 24.0980 Anisotropy = 6.9214 XX= 26.9429 YX= -3.2456 ZX= -1.2319 XY= -0.6855 YY= 24.0723 ZY= 0.1949 XZ= -3.1135 YZ= 1.8211 ZZ= 21.2789 Eigenvalues: 20.5055 23.0762 28.7123 25 H Isotropic = 25.2210 Anisotropy = 6.5841 XX= 28.7660 YX= 1.2434 ZX= -0.2080 XY= 1.5145 YY= 25.1811 ZY= -0.7612 XZ= -1.9822 YZ= -3.1715 ZZ= 21.7159 Eigenvalues: 20.8028 25.2499 29.6104 26 H Isotropic = 25.4923 Anisotropy = 6.0046 XX= 28.8007 YX= -1.5218 ZX= 0.8172 XY= -1.0809 YY= 25.8772 ZY= -1.1917 XZ= 0.9969 YZ= -0.9558 ZZ= 21.7992 Eigenvalues: 21.4866 25.4951 29.4954 27 H Isotropic = 28.2904 Anisotropy = 7.9804 XX= 33.4762 YX= 0.4480 ZX= 0.4395 XY= -1.6811 YY= 27.0560 ZY= -0.9009 XZ= 1.0780 YZ= -0.7754 ZZ= 24.3391 Eigenvalues: 24.0671 27.1935 33.6107 28 H Isotropic = 28.6126 Anisotropy = 7.9157 XX= 28.4896 YX= -2.3636 ZX= 3.1703 XY= -0.8400 YY= 27.7754 ZY= -3.3706 XZ= 2.7203 YZ= -2.7013 ZZ= 29.5728 Eigenvalues: 25.3490 26.5991 33.8898 29 H Isotropic = 28.6053 Anisotropy = 8.0104 XX= 29.0115 YX= -3.9455 ZX= -1.2838 XY= -2.4363 YY= 30.8555 ZY= 2.3276 XZ= -1.5860 YZ= 1.3951 ZZ= 25.9490 Eigenvalues: 25.2578 26.6126 33.9456 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17786 -14.32701 -10.24583 -10.24144 -10.22838 Alpha occ. eigenvalues -- -10.21108 -10.19678 -10.19470 -10.19421 -10.19262 Alpha occ. eigenvalues -- -10.19122 -10.18913 -10.18832 -10.18726 -10.18596 Alpha occ. eigenvalues -- -10.18469 -1.06341 -0.92751 -0.85612 -0.83873 Alpha occ. eigenvalues -- -0.76800 -0.74912 -0.74596 -0.73645 -0.69600 Alpha occ. eigenvalues -- -0.64041 -0.61195 -0.60773 -0.58867 -0.55641 Alpha occ. eigenvalues -- -0.53367 -0.51244 -0.50179 -0.48277 -0.46822 Alpha occ. eigenvalues -- -0.46034 -0.44711 -0.43728 -0.42692 -0.42051 Alpha occ. eigenvalues -- -0.41953 -0.41154 -0.39452 -0.38659 -0.37390 Alpha occ. eigenvalues -- -0.36153 -0.35300 -0.34260 -0.34120 -0.32568 Alpha occ. eigenvalues -- -0.30616 -0.26195 -0.25237 -0.25058 -0.24518 Alpha occ. eigenvalues -- -0.19916 Alpha virt. eigenvalues -- -0.05260 -0.00056 0.00075 0.02250 0.06424 Alpha virt. eigenvalues -- 0.09503 0.09714 0.10755 0.12028 0.13658 Alpha virt. eigenvalues -- 0.15023 0.15453 0.15851 0.16539 0.16575 Alpha virt. eigenvalues -- 0.16890 0.17869 0.18077 0.18968 0.19451 Alpha virt. eigenvalues -- 0.21545 0.24707 0.25515 0.27255 0.28881 Alpha virt. eigenvalues -- 0.30500 0.31590 0.33624 0.33854 0.34780 Alpha virt. eigenvalues -- 0.35741 0.38169 0.43094 0.48399 0.49435 Alpha virt. eigenvalues -- 0.50950 0.52064 0.52237 0.52644 0.54085 Alpha virt. eigenvalues -- 0.54602 0.54895 0.55665 0.55875 0.56741 Alpha virt. eigenvalues -- 0.57330 0.58001 0.58923 0.59275 0.59526 Alpha virt. eigenvalues -- 0.59641 0.60488 0.61064 0.61608 0.62142 Alpha virt. eigenvalues -- 0.62642 0.63422 0.64869 0.65386 0.65962 Alpha virt. eigenvalues -- 0.67061 0.68813 0.70214 0.72852 0.74163 Alpha virt. eigenvalues -- 0.76730 0.78317 0.80531 0.82023 0.82820 Alpha virt. eigenvalues -- 0.83565 0.84149 0.84293 0.84582 0.85655 Alpha virt. eigenvalues -- 0.86079 0.86798 0.87908 0.88227 0.89472 Alpha virt. eigenvalues -- 0.91036 0.92249 0.92560 0.93866 0.94919 Alpha virt. eigenvalues -- 0.95270 0.98051 0.99756 1.01097 1.02005 Alpha virt. eigenvalues -- 1.03681 1.04687 1.08100 1.08465 1.09698 Alpha virt. eigenvalues -- 1.11025 1.14810 1.16283 1.17288 1.19331 Alpha virt. eigenvalues -- 1.20420 1.24397 1.25423 1.25920 1.28462 Alpha virt. eigenvalues -- 1.29857 1.32590 1.34611 1.34811 1.37652 Alpha virt. eigenvalues -- 1.41088 1.43130 1.43623 1.44954 1.45507 Alpha virt. eigenvalues -- 1.46554 1.47117 1.48138 1.49115 1.50947 Alpha virt. eigenvalues -- 1.51183 1.52293 1.54448 1.61965 1.66031 Alpha virt. eigenvalues -- 1.70443 1.75185 1.78121 1.80582 1.81107 Alpha virt. eigenvalues -- 1.82815 1.83654 1.84583 1.87443 1.89241 Alpha virt. eigenvalues -- 1.89761 1.91408 1.94171 1.96014 1.97550 Alpha virt. eigenvalues -- 1.98254 1.98445 2.01640 2.03454 2.04992 Alpha virt. eigenvalues -- 2.05720 2.07461 2.09541 2.10762 2.12700 Alpha virt. eigenvalues -- 2.13300 2.14293 2.14735 2.15271 2.18993 Alpha virt. eigenvalues -- 2.20119 2.23910 2.24735 2.27453 2.28370 Alpha virt. eigenvalues -- 2.30433 2.30913 2.31750 2.33492 2.35476 Alpha virt. eigenvalues -- 2.36643 2.42932 2.47643 2.49940 2.53904 Alpha virt. eigenvalues -- 2.54036 2.57314 2.59418 2.59868 2.64024 Alpha virt. eigenvalues -- 2.65112 2.66111 2.68373 2.70776 2.73113 Alpha virt. eigenvalues -- 2.74489 2.74736 2.76664 2.79434 2.82496 Alpha virt. eigenvalues -- 2.86474 2.93893 2.96528 2.99757 3.08791 Alpha virt. eigenvalues -- 3.19330 3.25339 3.42124 3.44508 4.05148 Alpha virt. eigenvalues -- 4.06818 4.09116 4.10996 4.11352 4.12130 Alpha virt. eigenvalues -- 4.13114 4.20017 4.24151 4.32249 4.32781 Alpha virt. eigenvalues -- 4.35853 4.41043 4.49011 4.70505 4.78621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.893978 0.249224 -0.043268 0.004164 -0.000119 -0.000010 2 O 0.249224 8.197954 0.279876 -0.053644 0.003265 0.000144 3 C -0.043268 0.279876 4.514005 0.536543 -0.015837 -0.034759 4 C 0.004164 -0.053644 0.536543 5.004563 0.491588 -0.008534 5 C -0.000119 0.003265 -0.015837 0.491588 5.050227 0.481429 6 C -0.000010 0.000144 -0.034759 -0.008534 0.481429 4.591145 7 C 0.000353 0.003773 -0.003459 -0.035552 -0.063293 0.530321 8 C -0.006649 -0.061468 0.467862 -0.064328 -0.042378 -0.015836 9 H 0.006029 -0.007735 -0.046510 0.004671 0.000481 0.003348 10 H -0.000007 -0.000043 0.003620 0.000115 0.008017 -0.035283 11 N -0.000000 0.000000 0.000138 0.006111 -0.066842 0.305282 12 C -0.000000 -0.000000 0.000013 0.000431 -0.011407 -0.048100 13 C -0.000000 -0.000000 -0.000000 0.000005 0.000472 0.004728 14 C 0.000000 0.000000 0.000000 -0.000001 0.000026 0.000437 15 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000005 16 C -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 17 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000002 18 C 0.000000 0.000000 0.000000 -0.000000 -0.000013 -0.000153 19 H 0.000000 0.000000 0.000000 -0.000000 -0.000005 0.000003 20 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 23 H 0.000000 -0.000000 0.000000 -0.000000 0.000032 -0.000050 24 H 0.000000 0.000000 -0.000005 -0.000828 0.010326 -0.010541 25 H 0.000003 -0.000057 0.004162 -0.041957 0.350505 -0.042892 26 H -0.000217 0.000122 -0.036138 0.342969 -0.037942 0.003405 27 H 0.386288 -0.033583 0.003199 -0.000110 0.000004 0.000000 28 H 0.362664 -0.035520 -0.004421 0.000037 -0.000006 -0.000001 29 H 0.362640 -0.035519 -0.004182 0.000044 0.000004 -0.000006 7 8 9 10 11 12 1 C 0.000353 -0.006649 0.006029 -0.000007 -0.000000 -0.000000 2 O 0.003773 -0.061468 -0.007735 -0.000043 0.000000 -0.000000 3 C -0.003459 0.467862 -0.046510 0.003620 0.000138 0.000013 4 C -0.035552 -0.064328 0.004671 0.000115 0.006111 0.000431 5 C -0.063293 -0.042378 0.000481 0.008017 -0.066842 -0.011407 6 C 0.530321 -0.015836 0.003348 -0.035283 0.305282 -0.048100 7 C 5.005411 0.471175 -0.036145 0.343079 -0.062534 0.002305 8 C 0.471175 5.120219 0.353363 -0.042733 0.005443 -0.000200 9 H -0.036145 0.353363 0.592508 -0.005967 -0.000105 0.000001 10 H 0.343079 -0.042733 -0.005967 0.590727 -0.000095 0.000252 11 N -0.062534 0.005443 -0.000105 -0.000095 6.895396 0.516403 12 C 0.002305 -0.000200 0.000001 0.000252 0.516403 4.941556 13 C -0.000389 0.000003 -0.000000 -0.000065 -0.060297 0.341059 14 C 0.000003 -0.000000 -0.000000 0.000001 -0.004472 -0.052418 15 C -0.000000 0.000000 -0.000000 0.000000 0.000527 0.007262 16 C -0.000000 0.000000 -0.000000 0.000000 0.000006 0.000456 17 C -0.000000 0.000000 -0.000000 -0.000000 -0.000147 0.005865 18 C 0.000004 -0.000000 0.000000 0.000000 0.004278 -0.041708 19 H 0.000000 -0.000000 -0.000000 0.000000 0.000074 -0.009373 20 H 0.000000 -0.000000 0.000000 0.000000 0.000001 -0.000169 21 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000006 22 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000184 23 H -0.000051 0.000000 -0.000000 0.000127 0.018532 -0.013937 24 H 0.000759 -0.000006 -0.000000 0.000119 -0.068032 0.325068 25 H 0.006143 0.000225 0.000015 -0.000177 -0.008992 0.003083 26 H 0.000180 0.007361 -0.000172 0.000016 -0.000094 -0.000004 27 H 0.000002 0.000225 -0.000105 -0.000000 -0.000000 -0.000000 28 H -0.000150 0.004716 0.001791 -0.000001 0.000000 0.000000 29 H -0.000180 0.004649 0.001822 0.000005 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 2 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 3 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 4 C 0.000005 -0.000001 -0.000000 0.000000 0.000000 -0.000000 5 C 0.000472 0.000026 0.000000 0.000000 -0.000000 -0.000013 6 C 0.004728 0.000437 -0.000005 0.000000 0.000002 -0.000153 7 C -0.000389 0.000003 -0.000000 -0.000000 -0.000000 0.000004 8 C 0.000003 -0.000000 0.000000 0.000000 0.000000 -0.000000 9 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 H -0.000065 0.000001 0.000000 0.000000 -0.000000 0.000000 11 N -0.060297 -0.004472 0.000527 0.000006 -0.000147 0.004278 12 C 0.341059 -0.052418 0.007262 0.000456 0.005865 -0.041708 13 C 4.765721 0.506422 -0.016010 -0.033667 -0.012853 0.514409 14 C 0.506422 5.011005 0.503923 -0.034047 -0.042604 -0.062592 15 C -0.016010 0.503923 4.897340 0.536702 -0.024727 -0.046208 16 C -0.033667 -0.034047 0.536702 4.857782 0.548843 -0.035644 17 C -0.012853 -0.042604 -0.024727 0.548843 4.868271 0.516937 18 C 0.514409 -0.062592 -0.046208 -0.035644 0.516937 5.019065 19 H -0.043792 0.006521 0.000261 0.004694 -0.045337 0.351019 20 H 0.003287 0.000826 0.004486 -0.042504 0.358246 -0.039255 21 H 0.000603 0.004495 -0.042989 0.359546 -0.042755 0.004829 22 H 0.003194 -0.038948 0.358842 -0.043317 0.004526 0.000863 23 H -0.038028 0.353814 -0.047502 0.004405 0.000224 0.006628 24 H -0.070439 0.009054 -0.000126 -0.000008 0.000063 -0.007113 25 H -0.000294 0.000010 -0.000000 -0.000000 -0.000000 -0.000001 26 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 27 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 28 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 2 O 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 3 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000005 4 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000828 5 C -0.000005 -0.000000 0.000000 -0.000000 0.000032 0.010326 6 C 0.000003 -0.000000 -0.000000 0.000000 -0.000050 -0.010541 7 C 0.000000 0.000000 -0.000000 -0.000000 -0.000051 0.000759 8 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000006 9 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 10 H 0.000000 0.000000 0.000000 -0.000000 0.000127 0.000119 11 N 0.000074 0.000001 0.000000 -0.000000 0.018532 -0.068032 12 C -0.009373 -0.000169 0.000006 -0.000184 -0.013937 0.325068 13 C -0.043792 0.003287 0.000603 0.003194 -0.038028 -0.070439 14 C 0.006521 0.000826 0.004495 -0.038948 0.353814 0.009054 15 C 0.000261 0.004486 -0.042989 0.358842 -0.047502 -0.000126 16 C 0.004694 -0.042504 0.359546 -0.043317 0.004405 -0.000008 17 C -0.045337 0.358246 -0.042755 0.004526 0.000224 0.000063 18 C 0.351019 -0.039255 0.004829 0.000863 0.006628 -0.007113 19 H 0.602441 -0.005334 -0.000176 0.000018 -0.000149 0.009249 20 H -0.005334 0.593453 -0.005461 -0.000181 0.000016 0.000000 21 H -0.000176 -0.005461 0.594792 -0.005431 -0.000152 -0.000000 22 H 0.000018 -0.000181 -0.005431 0.591680 -0.004831 0.000002 23 H -0.000149 0.000016 -0.000152 -0.004831 0.563207 0.000511 24 H 0.009249 0.000000 -0.000000 0.000002 0.000511 0.676595 25 H 0.000005 0.000000 -0.000000 0.000000 0.000002 0.007035 26 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000026 27 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 28 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 29 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 25 26 27 28 29 1 C 0.000003 -0.000217 0.386288 0.362664 0.362640 2 O -0.000057 0.000122 -0.033583 -0.035520 -0.035519 3 C 0.004162 -0.036138 0.003199 -0.004421 -0.004182 4 C -0.041957 0.342969 -0.000110 0.000037 0.000044 5 C 0.350505 -0.037942 0.000004 -0.000006 0.000004 6 C -0.042892 0.003405 0.000000 -0.000001 -0.000006 7 C 0.006143 0.000180 0.000002 -0.000150 -0.000180 8 C 0.000225 0.007361 0.000225 0.004716 0.004649 9 H 0.000015 -0.000172 -0.000105 0.001791 0.001822 10 H -0.000177 0.000016 -0.000000 -0.000001 0.000005 11 N -0.008992 -0.000094 -0.000000 0.000000 0.000000 12 C 0.003083 -0.000004 -0.000000 0.000000 0.000000 13 C -0.000294 -0.000000 -0.000000 -0.000000 0.000000 14 C 0.000010 0.000000 0.000000 -0.000000 0.000000 15 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 16 C -0.000000 0.000000 -0.000000 0.000000 0.000000 17 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 18 C -0.000001 0.000000 0.000000 0.000000 -0.000000 19 H 0.000005 0.000000 -0.000000 -0.000000 0.000000 20 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 21 H -0.000000 0.000000 0.000000 -0.000000 0.000000 22 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 23 H 0.000002 0.000000 -0.000000 -0.000000 0.000000 24 H 0.007035 0.000026 0.000000 -0.000000 0.000000 25 H 0.596699 -0.006239 -0.000000 -0.000000 0.000000 26 H -0.006239 0.587519 -0.000030 0.000028 0.000031 27 H -0.000000 -0.000030 0.537931 -0.031943 -0.031722 28 H -0.000000 0.000028 -0.031943 0.600175 -0.049678 29 H 0.000000 0.000031 -0.031722 -0.049678 0.599289 Mulliken charges: 1 1 C -0.215075 2 O -0.506789 3 C 0.379163 4 C -0.186286 5 C -0.158535 6 C 0.275926 7 C -0.161753 8 C -0.201643 9 H 0.132710 10 H 0.138290 11 N -0.480580 12 C 0.033739 13 C 0.135931 14 C -0.161455 15 C -0.131776 16 C -0.123248 17 C -0.134554 18 C -0.185346 19 H 0.129882 20 H 0.132591 21 H 0.132692 22 H 0.133767 23 H 0.157201 24 H 0.118289 25 H 0.132723 26 H 0.139179 27 H 0.169846 28 H 0.152309 29 H 0.152802 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.259882 2 O -0.506789 3 C 0.379163 4 C -0.047107 5 C -0.025812 6 C 0.275926 7 C -0.023463 8 C -0.068933 11 N -0.480580 12 C 0.152029 13 C 0.135931 14 C -0.004254 15 C 0.001992 16 C 0.009444 17 C -0.001964 18 C -0.055465 Electronic spatial extent (au): = 6261.7082 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4309 Y= -0.0007 Z= 0.6099 Tot= 0.7468 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.3912 YY= -85.6717 ZZ= -96.2939 XY= -7.1791 XZ= 2.0765 YZ= 0.0056 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.7277 YY= -1.5528 ZZ= -12.1750 XY= -7.1791 XZ= 2.0765 YZ= 0.0056 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 52.0200 YYY= 1.7034 ZZZ= 0.5047 XYY= -0.1779 XXY= -36.8404 XXZ= 14.5899 XZZ= 15.3147 YZZ= 0.8028 YYZ= -0.5721 XYZ= -12.7259 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6473.6104 YYYY= -575.0921 ZZZZ= -158.9630 XXXY= -168.4196 XXXZ= 72.8950 YYYX= 9.7692 YYYZ= -0.1292 ZZZX= 5.5958 ZZZY= -0.6042 XXYY= -1305.2096 XXZZ= -1369.4452 YYZZ= -129.2302 XXYZ= 26.8593 YYXZ= -1.8934 ZZXY= 0.7098 N-N= 9.347464044249D+02 E-N=-3.427621631994D+03 KE= 6.648653737126D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-31G(d)\C14H13N1O1\BESSELMAN\13-Feb-20 24\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C14H13ON E-imine confor mer 1\\0,1\C\O,1,1.418214981\C,2,1.365519727,1,118.2045988\C,3,1.40358 9561,2,115.7001239,1,-178.9536756,0\C,4,1.38697454,3,120.425786,2,-179 .7675209,0\C,5,1.410131893,4,120.8139605,3,-0.2150601,0\C,6,1.40137015 1,5,118.0703538,4,-1.54730819,0\C,3,1.400599685,4,119.4729083,5,1.0805 5729,0\H,8,1.084059963,3,121.0407496,4,179.1368282,0\H,7,1.085818131,8 ,120.2507681,3,179.3188117,0\N,6,1.40490467,5,124.4199388,4,-179.20633 05,0\C,11,1.281750481,6,120.7638888,5,-31.77242481,0\C,12,1.467642418, 11,122.5907317,6,177.4888585,0\C,13,1.406374599,12,121.5223361,11,-1.1 5820618,0\C,14,1.390318371,13,120.2561394,12,179.8526755,0\C,15,1.4000 20623,14,120.2936516,13,0.12612529,0\C,16,1.395730757,15,119.8877001,1 4,-0.06308413,0\C,13,1.403633634,14,119.0341027,15,-0.10869898,0\H,18, 1.088035441,13,119.3675505,14,-179.9892059,0\H,17,1.086667219,18,119.9 335156,13,-179.9849086,0\H,16,1.086797825,15,120.0507099,14,179.908684 8,0\H,15,1.086874524,16,119.9010151,17,-179.9765204,0\H,14,1.085200854 ,15,121.2923164,16,-179.9397404,0\H,12,1.100811009,13,115.3526324,14,1 79.6489434,0\H,5,1.086265132,6,119.8699942,7,176.2174316,0\H,4,1.08574 0752,5,121.1446996,6,178.9894824,0\H,1,1.091594717,2,105.9342387,3,179 .9557147,0\H,1,1.098211601,2,111.6057449,3,-61.23429586,0\H,1,1.098185 444,2,111.5981762,3,61.13416112,0\\Version=ES64L-G16RevC.01\State=1-A\ HF=-671.2746784\RMSD=3.917e-09\Dipole=-0.0953164,0.2201211,-0.1696796\ Quadrupole=-0.3222803,-8.3959119,8.7181921,-0.7493309,6.6542462,2.5394 14\PG=C01 [X(C14H13N1O1)]\\@ The archive entry for this job was punched. FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 0 days 0 hours 2 minutes 54.5 seconds. Elapsed time: 0 days 0 hours 2 minutes 55.1 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 13 14:12:03 2024.