Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/238682/Gau-129731.inp" -scrdir="/scratch/webmo-1704971/238682/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 129733. 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 4-Apr-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=64GB -------------------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR SCRF=(PCM,Solvent=Chloroform) -------------------------------------------------------- 1/38=1,172=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; --------------------------------------------- C15H13O3N trans-Knoevenagel 1 Cs (chloroform) --------------------------------------------- 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 C 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 17 B17 16 A16 15 D15 0 H 18 B18 17 A17 16 D16 0 H 17 B19 16 A18 15 D17 0 N 16 B20 15 A19 14 D18 0 O 21 B21 16 A20 15 D19 0 O 21 B22 16 A21 15 D20 0 H 15 B23 14 A22 13 D21 0 H 14 B24 13 A23 18 D22 0 H 12 B25 11 A24 6 D23 0 H 11 B26 12 A25 13 D24 0 H 5 B27 6 A26 7 D25 0 H 4 B28 5 A27 6 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 H 1 B31 2 A30 3 D29 0 Variables: B1 1.42806 B2 1.35736 B3 1.40304 B4 1.37813 B5 1.40921 B6 1.40047 B7 1.39509 B8 1.08055 B9 1.08445 B10 1.45594 B11 1.34754 B12 1.45612 B13 1.40816 B14 1.3824 B15 1.39156 B16 1.39491 B17 1.37986 B18 1.0817 B19 1.08024 B20 1.45433 B21 1.23187 B22 1.23201 B23 1.0802 B24 1.08344 B25 1.08516 B26 1.08593 B27 1.08268 B28 1.08295 B29 1.08704 B30 1.0927 B31 1.0927 A1 118.54224 A2 115.82012 A3 120.46855 A4 121.29041 A5 117.23264 A6 119.40688 A7 121.1741 A8 118.71747 A9 123.81233 A10 127.31429 A11 126.37674 A12 118.59453 A13 121.6928 A14 118.91642 A15 121.10878 A16 119.33338 A17 118.45398 A18 119.64435 A19 119.47709 A20 118.311 A21 118.2922 A22 121.2037 A23 119.13889 A24 119.11125 A25 118.62181 A26 120.20767 A27 120.91631 A28 105.73994 A29 111.05508 A30 111.05508 D1 180. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 0. D10 180. D11 180. D12 180. D13 0. D14 0. D15 0. D16 180. D17 180. D18 180. D19 0. D20 180. D21 180. D22 180. D23 0. D24 0. D25 180. D26 180. D27 180. D28 -61.24385 D29 61.24385 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 1.428056 3 6 0 1.192397 0.000000 2.076613 4 6 0 1.125764 0.000000 3.478067 5 6 0 2.279060 0.000000 4.232495 6 6 0 3.550788 0.000000 3.625396 7 6 0 3.592670 0.000000 2.225557 8 6 0 2.438900 0.000000 1.450102 9 1 0 2.523478 0.000000 0.372869 10 1 0 4.555659 0.000000 1.726875 11 6 0 4.803087 0.000000 4.368033 12 6 0 4.959033 0.000000 5.706521 13 6 0 6.223475 0.000000 6.428658 14 6 0 6.195540 0.000000 7.836541 15 6 0 7.357151 0.000000 8.585994 16 6 0 8.582919 0.000000 7.927252 17 6 0 8.652389 0.000000 6.534074 18 6 0 7.484605 0.000000 5.799020 19 1 0 7.555051 0.000000 4.719619 20 1 0 9.616688 0.000000 6.047190 21 7 0 9.812633 0.000000 8.703708 22 8 0 9.727607 0.000000 9.932637 23 8 0 10.885561 0.000000 8.098181 24 1 0 7.326505 0.000000 9.665762 25 1 0 5.238938 0.000000 8.345223 26 1 0 4.078423 0.000000 6.340628 27 1 0 5.689715 0.000000 3.741023 28 1 0 2.190558 0.000000 5.311553 29 1 0 0.151530 0.000000 3.950983 30 1 0 -1.046277 0.000000 -0.294882 31 1 0 0.490582 0.893985 -0.392569 32 1 0 0.490582 -0.893985 -0.392569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428056 0.000000 3 C 2.394605 1.357364 0.000000 4 C 3.655721 2.338780 1.403037 0.000000 5 C 4.807091 3.613723 2.414262 1.378134 0.000000 6 C 5.074603 4.175692 2.821478 2.429496 1.409206 7 C 4.226154 3.680120 2.404890 2.766660 2.398619 8 C 2.837434 2.439000 1.395093 2.415982 2.786980 9 H 2.550877 2.735208 2.162064 3.405270 3.867357 10 H 4.871973 4.565449 3.381397 3.851085 3.385415 11 C 6.492253 5.631439 4.276410 3.783483 2.527663 12 C 7.560185 6.549601 5.231040 4.433955 3.058596 13 C 8.947585 7.983587 6.652221 5.890046 4.514592 14 C 9.989799 8.913664 7.629431 6.685726 5.322402 15 C 11.306943 10.264685 8.965279 8.057363 6.688794 16 C 11.683656 10.765967 9.426017 8.683571 7.306837 17 C 10.842415 10.046654 8.690250 8.123378 6.776178 18 C 9.468260 8.667447 7.310827 6.769171 5.436147 19 H 8.908064 8.240946 6.889764 6.548067 5.298431 20 H 11.359982 10.668509 9.313118 8.871087 7.558697 21 N 13.116489 12.215682 10.873217 10.137505 8.760506 22 O 13.902648 12.921078 11.600299 10.754217 9.379365 23 O 13.567460 12.766598 11.411254 10.798106 9.434797 24 H 12.128670 11.024404 9.758200 8.759952 7.416003 25 H 9.853386 8.677193 7.461231 6.372394 5.067091 26 H 7.539038 6.384896 5.148881 4.112475 2.771630 27 H 6.809413 6.141879 4.795428 4.571520 3.445884 28 H 5.745532 4.458710 3.385434 2.120249 1.082681 29 H 3.953887 2.527474 2.143984 1.082950 2.146073 30 H 1.087038 2.015741 3.261234 4.353494 5.617384 31 H 1.092698 2.086756 2.718200 4.022995 5.038757 32 H 1.092698 2.086756 2.718200 4.022995 5.038757 6 7 8 9 10 6 C 0.000000 7 C 1.400466 0.000000 8 C 2.442989 1.390149 0.000000 9 H 3.410908 2.139070 1.080548 0.000000 10 H 2.148057 1.084450 2.134777 2.441944 0.000000 11 C 1.455940 2.460754 3.755489 4.599777 2.652722 12 C 2.512814 3.739527 4.946531 5.863426 4.000037 13 C 3.873181 4.958548 6.253721 7.096658 4.988826 14 C 4.972771 6.185311 7.409382 8.318079 6.325917 15 C 6.252674 7.390973 8.666611 9.529943 7.409175 16 C 6.620295 7.577065 8.927622 9.684292 7.393477 17 C 5.872541 6.645606 8.028338 8.690454 6.316040 18 C 4.494391 5.283635 6.661248 7.352271 5.016084 19 H 4.151078 4.681967 6.071634 6.649132 4.237083 20 H 6.531479 7.133980 8.523723 9.083586 6.654257 21 N 8.062255 8.980778 10.343439 11.069537 8.735673 22 O 8.828046 9.850713 11.183857 11.970323 9.699670 23 O 8.590966 9.363438 10.749094 11.384413 8.981158 24 H 7.123346 8.324553 9.559589 10.460732 8.408539 25 H 5.012646 6.337232 7.441969 8.422122 6.653525 26 H 2.766023 4.143642 5.158030 6.167009 4.638370 27 H 2.142050 2.587322 3.976948 4.622717 2.311466 28 H 2.166414 3.389585 3.869428 4.949892 4.294603 29 H 3.414815 3.849485 3.389169 4.292905 4.933863 30 H 6.041654 5.279435 3.897618 3.631672 5.955601 31 H 5.129143 4.156530 2.826763 2.348994 4.670771 32 H 5.129143 4.156530 2.826763 2.348994 4.670771 11 12 13 14 15 11 C 0.000000 12 C 1.347542 0.000000 13 C 2.502735 1.456123 0.000000 14 C 3.737576 2.462912 1.408159 0.000000 15 C 4.930968 3.747310 2.437072 1.382396 0.000000 16 C 5.191837 4.250199 2.795131 2.389101 1.391563 17 C 4.416884 3.784934 2.431201 2.780742 2.426524 18 C 3.039451 2.527265 1.409572 2.411053 2.789886 19 H 2.774333 2.777280 2.166544 3.400511 3.871436 20 H 5.098071 4.670097 3.414588 3.860832 3.398681 21 N 6.625227 5.704433 4.249459 3.719588 2.458301 22 O 7.430729 6.371763 4.955483 4.107203 2.726263 23 O 7.135160 6.390913 4.952005 4.697313 3.561971 24 H 5.868013 4.613081 3.419871 2.150612 1.080203 25 H 4.001001 2.653506 2.154653 1.083441 2.131853 26 H 2.101492 1.085157 2.146857 2.592285 3.973881 27 H 1.085934 2.096922 2.740125 4.126636 5.123874 28 H 2.777685 2.796507 4.184775 4.734495 6.116833 29 H 4.670215 5.118007 6.558002 7.185236 8.567631 30 H 7.480496 8.490029 9.902287 10.888708 12.226511 31 H 6.485386 7.613485 8.955133 10.053059 11.338587 32 H 6.485386 7.613485 8.955133 10.053059 11.338587 16 17 18 19 20 16 C 0.000000 17 C 1.394909 0.000000 18 C 2.394924 1.379864 0.000000 19 H 3.368297 2.120471 1.081698 0.000000 20 H 2.145533 1.080244 2.146478 2.452099 0.000000 21 N 1.454331 2.460381 3.722489 4.579262 2.663735 22 O 2.309087 3.564594 4.702962 5.647616 3.887031 23 O 2.308978 2.726442 4.105197 4.744152 2.411764 24 H 2.144993 3.400800 3.869973 4.951421 4.282407 25 H 3.370001 3.864183 3.395020 4.302253 4.944254 26 H 4.775757 4.578055 3.448973 3.835963 5.546033 27 H 5.088727 4.071679 2.730748 2.106449 4.554066 28 H 6.906819 6.576459 5.316441 5.397052 7.462477 29 H 9.321965 8.884648 7.562356 7.443314 9.694498 30 H 12.661947 11.861651 10.483873 9.956308 12.406478 31 H 11.640642 10.742099 9.383567 8.765865 11.205155 32 H 11.640642 10.742099 9.383567 8.765865 11.205155 21 22 23 24 25 21 N 0.000000 22 O 1.231868 0.000000 23 O 1.232005 2.169352 0.000000 24 H 2.665780 2.415888 3.888983 0.000000 25 H 4.587722 4.761096 5.652024 2.470174 0.000000 26 H 6.202041 6.694461 7.030371 4.648285 2.316289 27 H 6.451875 7.391932 6.780977 6.146675 4.626214 28 H 8.342825 8.840901 9.130628 6.733282 4.300671 29 H 10.766861 11.290768 11.507331 9.172729 6.722430 30 H 14.102856 14.855259 14.588086 13.012221 10.684350 31 H 13.055347 13.882785 13.451678 12.194223 9.984743 32 H 13.055347 13.882785 13.451678 12.194223 9.984743 26 27 28 29 30 26 H 0.000000 27 H 3.058465 0.000000 28 H 2.150123 3.835448 0.000000 29 H 4.596835 5.542164 2.451283 0.000000 30 H 8.384065 7.852523 6.473733 4.411588 0.000000 31 H 7.681650 6.701998 6.018815 4.447539 1.780642 32 H 7.681650 6.701998 6.018815 4.447539 1.780642 31 32 31 H 0.000000 32 H 1.787970 0.000000 Stoichiometry C15H13NO3 Framework group CS[SG(C15H11NO3),X(H2)] Deg. of freedom 60 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.630044 -3.018097 0.000000 2 8 0 6.134886 -1.678634 0.000000 3 6 0 4.791584 -1.483757 0.000000 4 6 0 4.368149 -0.146141 0.000000 5 6 0 3.024813 0.161595 0.000000 6 6 0 2.042482 -0.848795 0.000000 7 6 0 2.488573 -2.176314 0.000000 8 6 0 3.839644 -2.503608 0.000000 9 1 0 4.133828 -3.543339 0.000000 10 1 0 1.758236 -2.977962 0.000000 11 6 0 0.610374 -0.586446 0.000000 12 6 0 0.000000 0.614934 0.000000 13 6 0 -1.436390 0.853845 0.000000 14 6 0 -1.898352 2.184072 0.000000 15 6 0 -3.247762 2.484259 0.000000 16 6 0 -4.169077 1.441366 0.000000 17 6 0 -3.751173 0.110529 0.000000 18 6 0 -2.400965 -0.174011 0.000000 19 1 0 -2.092774 -1.210876 0.000000 20 1 0 -4.486829 -0.680507 0.000000 21 7 0 -5.591728 1.743267 0.000000 22 8 0 -5.938091 2.925439 0.000000 23 8 0 -6.388137 0.803283 0.000000 24 1 0 -3.593411 3.507668 0.000000 25 1 0 -1.177473 2.992885 0.000000 26 1 0 0.606112 1.515042 0.000000 27 1 0 -0.003844 -1.481984 0.000000 28 1 0 2.733676 1.204398 0.000000 29 1 0 5.117967 0.635238 0.000000 30 1 0 7.713659 -2.931904 0.000000 31 1 0 6.306014 -3.556414 0.893985 32 1 0 6.306014 -3.556414 -0.893985 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0901661 0.0989081 0.0944960 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 460 symmetry adapted cartesian basis functions of A' symmetry. There are 169 symmetry adapted cartesian basis functions of A" symmetry. There are 422 symmetry adapted basis functions of A' symmetry. There are 169 symmetry adapted basis functions of A" symmetry. 591 basis functions, 902 primitive gaussians, 629 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1219.8101664088 Hartrees. NAtoms= 32 NActive= 32 NUniq= 31 SFac= 1.07D+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= 32. 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= 591 RedAO= T EigKep= 1.09D-06 NBF= 422 169 NBsUse= 586 1.00D-06 EigRej= 7.28D-07 NBFU= 417 169 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") Virtual (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (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 of the initial guess is 1-A'. 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= 20389347. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2487 2018. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1888 1229. Error on total polarization charges = 0.01748 SCF Done: E(RB3LYP) = -860.003145945 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 586 NBasis= 591 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 586 NOA= 67 NOB= 67 NVA= 519 NVB= 519 **** Warning!!: The largest alpha MO coefficient is 0.15578816D+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= 1.16D-12 3.33D-08 XBig12= 1.01D+03 9.49D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.16D-12 3.33D-08 XBig12= 2.55D+00 6.80D-01. 3 vectors produced by pass 2 Test12= 1.16D-12 3.33D-08 XBig12= 1.40D-02 6.30D-02. 3 vectors produced by pass 3 Test12= 1.16D-12 3.33D-08 XBig12= 4.55D-05 2.22D-03. 3 vectors produced by pass 4 Test12= 1.16D-12 3.33D-08 XBig12= 1.69D-07 1.28D-04. 3 vectors produced by pass 5 Test12= 1.16D-12 3.33D-08 XBig12= 8.62D-10 1.06D-05. 3 vectors produced by pass 6 Test12= 1.16D-12 3.33D-08 XBig12= 2.34D-12 3.93D-07. 1 vectors produced by pass 7 Test12= 1.16D-12 3.33D-08 XBig12= 7.89D-15 3.72D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 22 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 126.3084 Anisotropy = 75.8471 XX= 110.2132 YX= -31.7381 ZX= 0.0000 XY= -27.4493 YY= 163.7350 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 104.9769 Eigenvalues: 97.0751 104.9769 176.8731 2 O Isotropic = 209.2554 Anisotropy = 94.4479 XX= 243.4047 YX= 2.5485 ZX= -0.0000 XY= 43.4519 YY= 112.1409 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 272.2206 Eigenvalues: 108.2274 247.3181 272.2206 3 C Isotropic = 13.8817 Anisotropy = 142.3210 XX= -60.6750 YX= 22.3399 ZX= -0.0000 XY= 16.7198 YY= -6.4424 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 108.7624 Eigenvalues: -66.9759 -0.1415 108.7624 4 C Isotropic = 59.9725 Anisotropy = 149.0850 XX= 16.5272 YX= -40.6830 ZX= 0.0000 XY= -38.8743 YY= 4.0277 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 159.3625 Eigenvalues: -29.9891 50.5440 159.3625 5 C Isotropic = 52.8640 Anisotropy = 183.0291 XX= 32.9356 YX= 17.9945 ZX= 0.0000 XY= 16.2899 YY= -49.2271 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 174.8834 Eigenvalues: -52.6601 36.3687 174.8834 6 C Isotropic = 49.3384 Anisotropy = 183.7491 XX= -34.6818 YX= 10.5756 ZX= -0.0000 XY= 11.9395 YY= 10.8591 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 171.8378 Eigenvalues: -37.3127 13.4900 171.8378 7 C Isotropic = 43.4032 Anisotropy = 166.3386 XX= -5.6152 YX= -44.2732 ZX= -0.0000 XY= -45.8765 YY= -18.4707 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 154.2956 Eigenvalues: -57.5738 33.4879 154.2956 8 C Isotropic = 69.7042 Anisotropy = 157.6266 XX= 49.8397 YX= 25.6086 ZX= 0.0000 XY= 6.5800 YY= -15.5157 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 174.7886 Eigenvalues: -19.2641 53.5880 174.7886 9 H Isotropic = 24.8491 Anisotropy = 7.9279 XX= 29.8781 YX= 1.6711 ZX= 0.0000 XY= 0.8535 YY= 23.9164 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 20.7528 Eigenvalues: 20.7528 23.6602 30.1344 10 H Isotropic = 24.2479 Anisotropy = 7.5376 XX= 27.0713 YX= -3.3823 ZX= 0.0000 XY= -2.6703 YY= 25.1132 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.5591 Eigenvalues: 20.5591 22.9116 29.2729 11 C Isotropic = 41.8162 Anisotropy = 147.6153 XX= -29.8885 YX= -47.9319 ZX= 0.0000 XY= -41.6760 YY= 15.1105 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 140.2264 Eigenvalues: -57.5250 42.7471 140.2264 12 C Isotropic = 56.0317 Anisotropy = 127.0462 XX= -8.8831 YX= -47.4456 ZX= -0.0000 XY= -41.6561 YY= 36.2490 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 140.7291 Eigenvalues: -36.2571 63.6230 140.7291 13 C Isotropic = 30.3493 Anisotropy = 207.8659 XX= -60.3550 YX= 10.9764 ZX= 0.0000 XY= 10.1348 YY= -17.5236 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 168.9266 Eigenvalues: -62.8151 -15.0636 168.9266 14 C Isotropic = 48.7474 Anisotropy = 158.3394 XX= 4.2989 YX= -35.9513 ZX= -0.0000 XY= -44.7937 YY= -12.3637 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 154.3070 Eigenvalues: -45.2555 37.1908 154.3070 15 C Isotropic = 51.6837 Anisotropy = 181.9432 XX= 21.3517 YX= 26.9859 ZX= -0.0000 XY= 3.9635 YY= -39.2796 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 172.9792 Eigenvalues: -43.0008 25.0728 172.9792 16 C Isotropic = 31.8358 Anisotropy = 109.0553 XX= -31.5890 YX= 13.2030 ZX= 0.0000 XY= 13.5668 YY= 22.5571 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 104.5394 Eigenvalues: -34.7170 25.6851 104.5394 17 C Isotropic = 52.8218 Anisotropy = 181.7479 XX= 2.3896 YX= -44.8687 ZX= 0.0000 XY= -21.9106 YY= -17.9112 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 173.9870 Eigenvalues: -42.6592 27.1376 173.9870 18 C Isotropic = 57.0161 Anisotropy = 176.7266 XX= 33.5221 YX= 15.9569 ZX= 0.0000 XY= 19.9793 YY= -37.3076 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 174.8338 Eigenvalues: -41.6050 37.8195 174.8338 19 H Isotropic = 23.7425 Anisotropy = 8.6560 XX= 29.4839 YX= 0.8595 ZX= 0.0000 XY= 0.0253 YY= 22.8228 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 18.9207 Eigenvalues: 18.9207 22.7936 29.5132 20 H Isotropic = 23.2618 Anisotropy = 6.3257 XX= 26.5070 YX= -2.1787 ZX= 0.0000 XY= -1.6393 YY= 23.7294 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.5490 Eigenvalues: 19.5490 22.7575 27.4790 21 N Isotropic = -146.9278 Anisotropy = 288.6634 XX= -274.4966 YX= 14.1579 ZX= 0.0000 XY= 13.7106 YY= -211.8012 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 45.5145 Eigenvalues: -277.4540 -208.8438 45.5145 22 O Isotropic = -283.7397 Anisotropy = 676.7623 XX= -426.4685 YX= 104.2411 ZX= 0.0000 XY= -83.9887 YY= -592.1857 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 167.4352 Eigenvalues: -592.8022 -425.8520 167.4352 23 O Isotropic = -284.3846 Anisotropy = 677.7466 XX= -462.5280 YX= -162.8440 ZX= 0.0000 XY= 25.1658 YY= -558.0723 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 167.4464 Eigenvalues: -594.0916 -426.5087 167.4464 24 H Isotropic = 23.3062 Anisotropy = 5.9938 XX= 27.2906 YX= 0.5310 ZX= 0.0000 XY= -0.0821 YY= 22.8879 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.7400 Eigenvalues: 19.7400 22.8765 27.3020 25 H Isotropic = 24.3493 Anisotropy = 7.3485 XX= 27.0968 YX= -3.1282 ZX= 0.0000 XY= -2.5887 YY= 25.4506 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.5005 Eigenvalues: 20.5005 23.2991 29.2483 26 H Isotropic = 24.5634 Anisotropy = 9.2080 XX= 27.8451 YX= -4.5025 ZX= 0.0000 XY= -2.9529 YY= 25.8382 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.0070 Eigenvalues: 20.0070 22.9813 30.7021 27 H Isotropic = 24.1415 Anisotropy = 9.3822 XX= 27.5307 YX= -4.6740 ZX= 0.0000 XY= -3.2557 YY= 24.9105 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 19.9834 Eigenvalues: 19.9834 22.0449 30.3963 28 H Isotropic = 23.7203 Anisotropy = 8.3747 XX= 29.2983 YX= 0.7498 ZX= 0.0000 XY= -0.3846 YY= 22.6870 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.1755 Eigenvalues: 19.1755 22.6820 29.3034 29 H Isotropic = 24.6217 Anisotropy = 6.5595 XX= 26.6615 YX= -2.7428 ZX= 0.0000 XY= -2.3523 YY= 26.2131 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.9905 Eigenvalues: 20.9905 23.8799 28.9947 30 H Isotropic = 27.8466 Anisotropy = 7.8829 XX= 31.5927 YX= -1.5794 ZX= -0.0000 XY= -3.8194 YY= 28.2733 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 23.6737 Eigenvalues: 23.6737 26.7642 33.1018 31 H Isotropic = 28.1041 Anisotropy = 7.8897 XX= 26.6874 YX= -2.4971 ZX= 1.1281 XY= -0.4204 YY= 30.7114 ZY= -3.9151 XZ= 1.2809 YZ= -3.1866 ZZ= 26.9135 Eigenvalues: 24.7329 26.2154 33.3639 32 H Isotropic = 28.1041 Anisotropy = 7.8897 XX= 26.6874 YX= -2.4971 ZX= -1.1281 XY= -0.4204 YY= 30.7114 ZY= 3.9151 XZ= -1.2809 YZ= 3.1866 ZZ= 26.9135 Eigenvalues: 24.7329 26.2154 33.3639 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") Virtual (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (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 -- -19.17012 -19.16371 -19.16363 -14.55842 -10.24960 Alpha occ. eigenvalues -- -10.23826 -10.22868 -10.21351 -10.20319 -10.20310 Alpha occ. eigenvalues -- -10.19604 -10.19579 -10.19528 -10.19265 -10.18988 Alpha occ. eigenvalues -- -10.18887 -10.18792 -10.18424 -10.18306 -1.23665 Alpha occ. eigenvalues -- -1.08325 -1.06191 -0.89963 -0.87672 -0.83692 Alpha occ. eigenvalues -- -0.80147 -0.77799 -0.77002 -0.75759 -0.72306 Alpha occ. eigenvalues -- -0.69206 -0.64324 -0.63013 -0.62682 -0.60052 Alpha occ. eigenvalues -- -0.57605 -0.56949 -0.54936 -0.54368 -0.52974 Alpha occ. eigenvalues -- -0.51868 -0.50373 -0.48573 -0.48124 -0.47333 Alpha occ. eigenvalues -- -0.46554 -0.46121 -0.44897 -0.43865 -0.42975 Alpha occ. eigenvalues -- -0.40797 -0.40633 -0.40622 -0.39819 -0.37493 Alpha occ. eigenvalues -- -0.37454 -0.36159 -0.35703 -0.34242 -0.32695 Alpha occ. eigenvalues -- -0.32686 -0.32269 -0.30580 -0.28364 -0.27497 Alpha occ. eigenvalues -- -0.27178 -0.21770 Alpha virt. eigenvalues -- -0.11098 -0.05862 -0.03486 -0.02773 -0.00172 Alpha virt. eigenvalues -- -0.00015 0.00671 0.01024 0.02028 0.02312 Alpha virt. eigenvalues -- 0.03515 0.03692 0.03792 0.04019 0.04475 Alpha virt. eigenvalues -- 0.04720 0.05227 0.05883 0.06148 0.06913 Alpha virt. eigenvalues -- 0.07443 0.07845 0.08423 0.08760 0.08926 Alpha virt. eigenvalues -- 0.09097 0.10331 0.10629 0.11233 0.11875 Alpha virt. eigenvalues -- 0.11952 0.12329 0.13049 0.13091 0.13410 Alpha virt. eigenvalues -- 0.13830 0.13963 0.14136 0.14378 0.14597 Alpha virt. eigenvalues -- 0.15221 0.15422 0.15539 0.15567 0.16249 Alpha virt. eigenvalues -- 0.16948 0.17124 0.17704 0.18270 0.18295 Alpha virt. eigenvalues -- 0.18332 0.18659 0.19448 0.19488 0.19931 Alpha virt. eigenvalues -- 0.19946 0.20238 0.20431 0.20858 0.20984 Alpha virt. eigenvalues -- 0.21064 0.21637 0.22465 0.22469 0.22551 Alpha virt. eigenvalues -- 0.22733 0.23036 0.23775 0.23874 0.24055 Alpha virt. eigenvalues -- 0.24384 0.24962 0.25531 0.25951 0.26576 Alpha virt. eigenvalues -- 0.27750 0.27799 0.27967 0.28259 0.28359 Alpha virt. eigenvalues -- 0.28710 0.29368 0.29441 0.30273 0.30948 Alpha virt. eigenvalues -- 0.31167 0.31325 0.32418 0.32817 0.33346 Alpha virt. eigenvalues -- 0.33771 0.33931 0.34439 0.35147 0.35425 Alpha virt. eigenvalues -- 0.36245 0.37318 0.38734 0.39324 0.40195 Alpha virt. eigenvalues -- 0.40923 0.41496 0.42036 0.42177 0.43969 Alpha virt. eigenvalues -- 0.44577 0.45399 0.46348 0.47005 0.47382 Alpha virt. eigenvalues -- 0.47575 0.48020 0.48605 0.49580 0.50003 Alpha virt. eigenvalues -- 0.50631 0.51276 0.51611 0.51746 0.51901 Alpha virt. eigenvalues -- 0.52110 0.52321 0.52537 0.53727 0.53990 Alpha virt. eigenvalues -- 0.54361 0.55181 0.55339 0.56456 0.56613 Alpha virt. eigenvalues -- 0.57194 0.57494 0.58866 0.58904 0.59455 Alpha virt. eigenvalues -- 0.60041 0.61092 0.61242 0.62068 0.62074 Alpha virt. eigenvalues -- 0.62732 0.62831 0.62887 0.64243 0.65016 Alpha virt. eigenvalues -- 0.65652 0.65774 0.66222 0.67517 0.68161 Alpha virt. eigenvalues -- 0.68308 0.68702 0.69069 0.69773 0.69901 Alpha virt. eigenvalues -- 0.70157 0.70387 0.72578 0.73256 0.74358 Alpha virt. eigenvalues -- 0.74460 0.75016 0.75301 0.76016 0.76516 Alpha virt. eigenvalues -- 0.77090 0.77584 0.78492 0.78701 0.80010 Alpha virt. eigenvalues -- 0.80826 0.81563 0.81887 0.82218 0.82717 Alpha virt. eigenvalues -- 0.82887 0.83144 0.83544 0.83909 0.84841 Alpha virt. eigenvalues -- 0.84940 0.85570 0.85828 0.86201 0.86272 Alpha virt. eigenvalues -- 0.87770 0.88571 0.89736 0.90528 0.90692 Alpha virt. eigenvalues -- 0.91182 0.93700 0.95597 0.96261 0.97562 Alpha virt. eigenvalues -- 0.99620 1.00027 1.00475 1.00942 1.01888 Alpha virt. eigenvalues -- 1.03601 1.05036 1.05149 1.06675 1.07033 Alpha virt. eigenvalues -- 1.07129 1.07927 1.08920 1.09657 1.11603 Alpha virt. eigenvalues -- 1.11615 1.11645 1.13821 1.14384 1.15539 Alpha virt. eigenvalues -- 1.15744 1.15842 1.16251 1.17324 1.17661 Alpha virt. eigenvalues -- 1.18448 1.20123 1.20378 1.20496 1.21316 Alpha virt. eigenvalues -- 1.21791 1.23037 1.23656 1.23799 1.24880 Alpha virt. eigenvalues -- 1.26430 1.28426 1.28824 1.28837 1.29811 Alpha virt. eigenvalues -- 1.32036 1.32222 1.32692 1.33590 1.34490 Alpha virt. eigenvalues -- 1.34898 1.35216 1.36170 1.37600 1.38086 Alpha virt. eigenvalues -- 1.38247 1.38772 1.39212 1.41459 1.42724 Alpha virt. eigenvalues -- 1.43311 1.43517 1.48474 1.49322 1.51115 Alpha virt. eigenvalues -- 1.51297 1.51830 1.52654 1.54739 1.55891 Alpha virt. eigenvalues -- 1.59716 1.61069 1.61575 1.62557 1.62710 Alpha virt. eigenvalues -- 1.64215 1.64686 1.65657 1.67339 1.67777 Alpha virt. eigenvalues -- 1.68924 1.70969 1.71073 1.73609 1.74955 Alpha virt. eigenvalues -- 1.75747 1.76767 1.77225 1.77344 1.77816 Alpha virt. eigenvalues -- 1.80126 1.80420 1.82842 1.84074 1.84176 Alpha virt. eigenvalues -- 1.85023 1.85273 1.86386 1.88948 1.89679 Alpha virt. eigenvalues -- 1.90559 1.92367 1.93670 1.95640 1.97153 Alpha virt. eigenvalues -- 1.98862 2.01617 2.02705 2.04529 2.06781 Alpha virt. eigenvalues -- 2.13387 2.16237 2.18112 2.18408 2.19060 Alpha virt. eigenvalues -- 2.22133 2.24058 2.25164 2.25998 2.28343 Alpha virt. eigenvalues -- 2.31820 2.32479 2.34202 2.35667 2.38271 Alpha virt. eigenvalues -- 2.38876 2.40388 2.46144 2.49178 2.51054 Alpha virt. eigenvalues -- 2.52891 2.54312 2.58161 2.59290 2.61768 Alpha virt. eigenvalues -- 2.61844 2.62018 2.62224 2.63184 2.64625 Alpha virt. eigenvalues -- 2.66177 2.69860 2.70459 2.71463 2.74391 Alpha virt. eigenvalues -- 2.74508 2.76080 2.76567 2.76661 2.77914 Alpha virt. eigenvalues -- 2.78870 2.79691 2.80891 2.81558 2.82088 Alpha virt. eigenvalues -- 2.83849 2.83866 2.85302 2.85667 2.85993 Alpha virt. eigenvalues -- 2.86801 2.88106 2.93923 2.95577 2.96365 Alpha virt. eigenvalues -- 2.97758 3.03770 3.04074 3.05337 3.07209 Alpha virt. eigenvalues -- 3.07623 3.07842 3.09294 3.09593 3.10438 Alpha virt. eigenvalues -- 3.11795 3.12443 3.12847 3.13912 3.14417 Alpha virt. eigenvalues -- 3.17447 3.17954 3.20806 3.20920 3.22618 Alpha virt. eigenvalues -- 3.25550 3.26499 3.27453 3.28203 3.29222 Alpha virt. eigenvalues -- 3.29715 3.31014 3.33104 3.33239 3.34170 Alpha virt. eigenvalues -- 3.34217 3.34788 3.34933 3.36854 3.37193 Alpha virt. eigenvalues -- 3.38824 3.41323 3.41740 3.43161 3.44365 Alpha virt. eigenvalues -- 3.46456 3.46722 3.48566 3.48874 3.50541 Alpha virt. eigenvalues -- 3.51767 3.53337 3.54328 3.55641 3.56129 Alpha virt. eigenvalues -- 3.56977 3.57453 3.57839 3.58382 3.58980 Alpha virt. eigenvalues -- 3.59407 3.60664 3.61071 3.61815 3.61928 Alpha virt. eigenvalues -- 3.63043 3.64941 3.66610 3.66643 3.68834 Alpha virt. eigenvalues -- 3.69070 3.71312 3.72266 3.73050 3.74873 Alpha virt. eigenvalues -- 3.75892 3.77540 3.78160 3.78802 3.79873 Alpha virt. eigenvalues -- 3.80414 3.80884 3.83866 3.85043 3.85261 Alpha virt. eigenvalues -- 3.88319 3.89658 3.92681 3.93150 3.94736 Alpha virt. eigenvalues -- 3.96035 3.96547 3.99119 4.00203 4.02226 Alpha virt. eigenvalues -- 4.04946 4.09384 4.09824 4.11263 4.14796 Alpha virt. eigenvalues -- 4.16949 4.18588 4.21131 4.22519 4.25097 Alpha virt. eigenvalues -- 4.28969 4.34040 4.41582 4.47674 4.55010 Alpha virt. eigenvalues -- 4.55854 4.62312 4.65357 4.68732 4.75856 Alpha virt. eigenvalues -- 4.79695 4.81169 4.82078 4.83565 4.88400 Alpha virt. eigenvalues -- 5.00594 5.01776 5.02509 5.04184 5.06545 Alpha virt. eigenvalues -- 5.10707 5.23884 5.25962 5.29404 5.49256 Alpha virt. eigenvalues -- 5.49870 5.52298 5.89491 5.99384 6.32429 Alpha virt. eigenvalues -- 6.72060 6.73688 6.80911 6.84266 6.91623 Alpha virt. eigenvalues -- 6.95375 6.97159 7.02533 7.04460 7.07150 Alpha virt. eigenvalues -- 7.16312 7.25851 7.29217 7.43842 7.50976 Alpha virt. eigenvalues -- 23.67895 23.73042 23.91167 23.97099 23.99464 Alpha virt. eigenvalues -- 24.03315 24.04457 24.05853 24.07746 24.10689 Alpha virt. eigenvalues -- 24.14097 24.16523 24.17503 24.19511 24.26381 Alpha virt. eigenvalues -- 35.55665 49.94252 50.03952 50.05747 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.874970 0.200804 -0.057537 0.142552 0.033136 -0.010147 2 O 0.200804 8.443955 0.411165 -0.577461 -0.046946 -0.028878 3 C -0.057537 0.411165 6.084747 0.212441 -0.017085 -0.562181 4 C 0.142552 -0.577461 0.212441 7.146110 0.009777 0.254916 5 C 0.033136 -0.046946 -0.017085 0.009777 6.931915 -0.205205 6 C -0.010147 -0.028878 -0.562181 0.254916 -0.205205 5.589748 7 C -0.065023 0.003784 -0.147117 -0.022373 -0.919724 0.971370 8 C -0.188864 0.160968 0.166502 -0.972248 -0.248127 -0.276270 9 H -0.001664 -0.007468 -0.127773 0.000238 -0.009803 0.027956 10 H 0.000326 -0.000396 0.002182 -0.010741 0.019484 -0.054778 11 C 0.003386 0.007123 -0.070136 -0.145461 0.180764 0.274638 12 C 0.000001 0.000436 -0.035378 -0.114539 0.277626 -0.228004 13 C 0.000487 0.000261 -0.005684 0.026415 0.083519 -0.209084 14 C 0.000094 0.000042 -0.002360 -0.001610 0.060836 -0.353179 15 C 0.000003 -0.000002 0.001069 -0.002959 -0.033369 0.068530 16 C 0.000005 0.000001 0.000379 0.001948 0.006504 -0.012556 17 C -0.000017 -0.000006 -0.002683 0.008245 -0.054311 0.073523 18 C -0.000058 -0.000032 0.002820 -0.011931 -0.036904 0.141179 19 H 0.000000 0.000000 -0.000016 -0.000333 -0.001027 -0.001052 20 H 0.000000 0.000000 0.000001 0.000000 0.000047 0.000198 21 N -0.000000 -0.000000 -0.000001 -0.000001 0.000014 0.000310 22 O -0.000000 -0.000000 -0.000000 -0.000002 -0.000056 0.000037 23 O -0.000000 0.000000 -0.000000 -0.000002 -0.000041 -0.000037 24 H -0.000000 0.000000 -0.000001 0.000001 -0.000051 -0.000026 25 H -0.000000 0.000000 -0.000019 -0.000256 0.000716 -0.002536 26 H 0.000009 -0.000003 0.002647 -0.005376 0.019937 -0.016294 27 H 0.000026 -0.000008 0.003593 -0.007082 -0.007231 -0.085483 28 H -0.000043 -0.000658 0.003565 -0.048790 0.437684 -0.073903 29 H -0.001388 0.007890 -0.083254 0.417057 -0.039034 0.026698 30 H 0.406860 -0.047067 0.016499 -0.000833 -0.000345 -0.000443 31 H 0.413471 -0.031625 -0.033949 0.007828 -0.002884 0.000511 32 H 0.413471 -0.031625 -0.033949 0.007828 -0.002884 0.000511 7 8 9 10 11 12 1 C -0.065023 -0.188864 -0.001664 0.000326 0.003386 0.000001 2 O 0.003784 0.160968 -0.007468 -0.000396 0.007123 0.000436 3 C -0.147117 0.166502 -0.127773 0.002182 -0.070136 -0.035378 4 C -0.022373 -0.972248 0.000238 -0.010741 -0.145461 -0.114539 5 C -0.919724 -0.248127 -0.009803 0.019484 0.180764 0.277626 6 C 0.971370 -0.276270 0.027956 -0.054778 0.274638 -0.228004 7 C 7.560409 -0.275049 0.035587 0.411902 -0.504468 -0.331604 8 C -0.275049 6.847829 0.426291 -0.029503 0.193304 0.024618 9 H 0.035587 0.426291 0.555632 -0.006142 0.002542 -0.000768 10 H 0.411902 -0.029503 -0.006142 0.562851 -0.008247 0.004519 11 C -0.504468 0.193304 0.002542 -0.008247 5.404631 0.937050 12 C -0.331604 0.024618 -0.000768 0.004519 0.937050 5.437116 13 C -0.366940 0.154741 -0.000098 -0.001621 -0.231771 0.317640 14 C -0.132494 0.076512 -0.000031 -0.000239 -0.620602 -0.675506 15 C 0.036411 0.002276 -0.000000 -0.000030 0.141485 0.119017 16 C -0.010818 0.001249 -0.000001 0.000002 -0.226768 -0.283947 17 C 0.036895 -0.016098 0.000009 -0.000296 -0.033773 -0.079537 18 C 0.094547 -0.084558 -0.000009 0.000826 0.252297 0.278562 19 H -0.000115 0.000519 0.000000 -0.000059 0.002446 -0.006688 20 H 0.000044 -0.000006 -0.000000 0.000000 0.003983 0.003894 21 N 0.000075 -0.000018 0.000000 -0.000000 0.001521 0.007678 22 O 0.000018 -0.000001 0.000000 -0.000000 0.001788 0.001467 23 O 0.000036 0.000002 -0.000000 -0.000000 0.001777 -0.001207 24 H -0.000010 0.000001 0.000000 0.000000 -0.000253 0.003924 25 H -0.000089 -0.000019 0.000000 -0.000000 0.005817 -0.015901 26 H 0.004888 0.000027 -0.000000 0.000072 -0.026042 0.389963 27 H 0.023251 0.016452 -0.000061 0.007568 0.384107 -0.028861 28 H -0.005329 0.003105 0.000107 -0.000483 -0.002327 0.011742 29 H -0.005065 0.023292 -0.000334 0.000092 0.002882 0.002805 30 H -0.000574 -0.002870 0.000243 -0.000002 0.000002 -0.000003 31 H 0.011213 0.012028 -0.001290 0.000040 -0.000386 -0.000034 32 H 0.011213 0.012028 -0.001290 0.000040 -0.000386 -0.000034 13 14 15 16 17 18 1 C 0.000487 0.000094 0.000003 0.000005 -0.000017 -0.000058 2 O 0.000261 0.000042 -0.000002 0.000001 -0.000006 -0.000032 3 C -0.005684 -0.002360 0.001069 0.000379 -0.002683 0.002820 4 C 0.026415 -0.001610 -0.002959 0.001948 0.008245 -0.011931 5 C 0.083519 0.060836 -0.033369 0.006504 -0.054311 -0.036904 6 C -0.209084 -0.353179 0.068530 -0.012556 0.073523 0.141179 7 C -0.366940 -0.132494 0.036411 -0.010818 0.036895 0.094547 8 C 0.154741 0.076512 0.002276 0.001249 -0.016098 -0.084558 9 H -0.000098 -0.000031 -0.000000 -0.000001 0.000009 -0.000009 10 H -0.001621 -0.000239 -0.000030 0.000002 -0.000296 0.000826 11 C -0.231771 -0.620602 0.141485 -0.226768 -0.033773 0.252297 12 C 0.317640 -0.675506 0.119017 -0.283947 -0.079537 0.278562 13 C 6.777351 0.479561 -0.120430 -1.756960 -0.482431 0.512579 14 C 0.479561 9.346241 0.083938 -0.046621 -0.563496 -1.655323 15 C -0.120430 0.083938 8.512724 -0.438433 -2.123784 -0.628138 16 C -1.756960 -0.046621 -0.438433 10.204411 0.456324 -1.497455 17 C -0.482431 -0.563496 -2.123784 0.456324 7.872640 0.840079 18 C 0.512579 -1.655323 -0.628138 -1.497455 0.840079 7.805831 19 H -0.061674 0.004365 0.004802 0.011633 -0.045400 0.422990 20 H 0.029622 -0.007376 0.000491 -0.104138 0.431227 -0.003644 21 N -0.060153 0.065842 -0.093967 0.127100 -0.051356 -0.017556 22 O 0.076093 0.032712 0.286057 -0.512943 0.017896 0.048571 23 O 0.058860 0.011345 0.034298 -0.497460 0.234460 0.107871 24 H 0.013615 0.000882 0.438203 -0.091829 -0.004243 -0.006015 25 H -0.078055 0.417728 -0.016899 0.023126 0.001562 0.002639 26 H -0.083131 0.008266 0.017751 0.002505 -0.006786 -0.005560 27 H -0.014099 0.004987 0.001666 0.000186 -0.007377 0.013560 28 H 0.001892 0.001560 0.000143 -0.000006 -0.000282 -0.001397 29 H 0.000138 0.000006 -0.000009 0.000001 0.000000 -0.000001 30 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 31 H -0.000007 -0.000000 0.000000 -0.000000 0.000000 0.000001 32 H -0.000007 -0.000000 0.000000 -0.000000 0.000000 0.000001 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 -0.000016 0.000001 -0.000001 -0.000000 -0.000000 -0.000001 4 C -0.000333 0.000000 -0.000001 -0.000002 -0.000002 0.000001 5 C -0.001027 0.000047 0.000014 -0.000056 -0.000041 -0.000051 6 C -0.001052 0.000198 0.000310 0.000037 -0.000037 -0.000026 7 C -0.000115 0.000044 0.000075 0.000018 0.000036 -0.000010 8 C 0.000519 -0.000006 -0.000018 -0.000001 0.000002 0.000001 9 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 10 H -0.000059 0.000000 -0.000000 -0.000000 -0.000000 0.000000 11 C 0.002446 0.003983 0.001521 0.001788 0.001777 -0.000253 12 C -0.006688 0.003894 0.007678 0.001467 -0.001207 0.003924 13 C -0.061674 0.029622 -0.060153 0.076093 0.058860 0.013615 14 C 0.004365 -0.007376 0.065842 0.032712 0.011345 0.000882 15 C 0.004802 0.000491 -0.093967 0.286057 0.034298 0.438203 16 C 0.011633 -0.104138 0.127100 -0.512943 -0.497460 -0.091829 17 C -0.045400 0.431227 -0.051356 0.017896 0.234460 -0.004243 18 C 0.422990 -0.003644 -0.017556 0.048571 0.107871 -0.006015 19 H 0.563442 -0.005420 -0.000339 0.000047 0.000104 0.000087 20 H -0.005420 0.515788 -0.009705 0.000212 0.003510 -0.000287 21 N -0.000339 -0.009705 6.258692 0.412753 0.414726 -0.009635 22 O 0.000047 0.000212 0.412753 7.892360 -0.065166 0.002638 23 O 0.000104 0.003510 0.414726 -0.065166 7.888668 0.000110 24 H 0.000087 -0.000287 -0.009635 0.002638 0.000110 0.515653 25 H -0.000410 0.000077 -0.000356 0.000134 0.000052 -0.005378 26 H -0.000262 0.000026 -0.000038 0.000002 -0.000000 -0.000064 27 H 0.003915 0.000038 -0.000020 0.000000 0.000002 0.000000 28 H 0.000015 -0.000000 0.000000 0.000000 0.000000 0.000000 29 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 30 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 31 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 25 26 27 28 29 30 1 C -0.000000 0.000009 0.000026 -0.000043 -0.001388 0.406860 2 O 0.000000 -0.000003 -0.000008 -0.000658 0.007890 -0.047067 3 C -0.000019 0.002647 0.003593 0.003565 -0.083254 0.016499 4 C -0.000256 -0.005376 -0.007082 -0.048790 0.417057 -0.000833 5 C 0.000716 0.019937 -0.007231 0.437684 -0.039034 -0.000345 6 C -0.002536 -0.016294 -0.085483 -0.073903 0.026698 -0.000443 7 C -0.000089 0.004888 0.023251 -0.005329 -0.005065 -0.000574 8 C -0.000019 0.000027 0.016452 0.003105 0.023292 -0.002870 9 H 0.000000 -0.000000 -0.000061 0.000107 -0.000334 0.000243 10 H -0.000000 0.000072 0.007568 -0.000483 0.000092 -0.000002 11 C 0.005817 -0.026042 0.384107 -0.002327 0.002882 0.000002 12 C -0.015901 0.389963 -0.028861 0.011742 0.002805 -0.000003 13 C -0.078055 -0.083131 -0.014099 0.001892 0.000138 0.000000 14 C 0.417728 0.008266 0.004987 0.001560 0.000006 0.000000 15 C -0.016899 0.017751 0.001666 0.000143 -0.000009 0.000000 16 C 0.023126 0.002505 0.000186 -0.000006 0.000001 0.000000 17 C 0.001562 -0.006786 -0.007377 -0.000282 0.000000 -0.000000 18 C 0.002639 -0.005560 0.013560 -0.001397 -0.000001 -0.000000 19 H -0.000410 -0.000262 0.003915 0.000015 -0.000000 0.000000 20 H 0.000077 0.000026 0.000038 -0.000000 0.000000 0.000000 21 N -0.000356 -0.000038 -0.000020 0.000000 -0.000000 -0.000000 22 O 0.000134 0.000002 0.000000 0.000000 0.000000 -0.000000 23 O 0.000052 -0.000000 0.000002 0.000000 -0.000000 0.000000 24 H -0.005378 -0.000064 0.000000 0.000000 0.000000 0.000000 25 H 0.550427 0.007244 0.000074 -0.000046 0.000000 0.000000 26 H 0.007244 0.580716 0.008413 0.003387 0.000037 -0.000000 27 H 0.000074 0.008413 0.583305 -0.000247 0.000025 -0.000000 28 H -0.000046 0.003387 -0.000247 0.573548 -0.006346 -0.000000 29 H 0.000000 0.000037 0.000025 -0.006346 0.549064 -0.000046 30 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000046 0.531059 31 H -0.000000 0.000000 0.000000 -0.000002 0.000087 -0.025445 32 H -0.000000 0.000000 0.000000 -0.000002 0.000087 -0.025445 31 32 1 C 0.413471 0.413471 2 O -0.031625 -0.031625 3 C -0.033949 -0.033949 4 C 0.007828 0.007828 5 C -0.002884 -0.002884 6 C 0.000511 0.000511 7 C 0.011213 0.011213 8 C 0.012028 0.012028 9 H -0.001290 -0.001290 10 H 0.000040 0.000040 11 C -0.000386 -0.000386 12 C -0.000034 -0.000034 13 C -0.000007 -0.000007 14 C -0.000000 -0.000000 15 C 0.000000 0.000000 16 C -0.000000 -0.000000 17 C 0.000000 0.000000 18 C 0.000001 0.000001 19 H -0.000000 -0.000000 20 H -0.000000 -0.000000 21 N 0.000000 0.000000 22 O -0.000000 -0.000000 23 O -0.000000 -0.000000 24 H 0.000000 0.000000 25 H -0.000000 -0.000000 26 H 0.000000 0.000000 27 H 0.000000 0.000000 28 H -0.000002 -0.000002 29 H 0.000087 0.000087 30 H -0.025445 -0.025445 31 H 0.550001 -0.045700 32 H -0.045700 0.550001 Mulliken charges: 1 1 C -0.164860 2 O -0.464255 3 C 0.271513 4 C -0.313358 5 C -0.436932 6 C 0.689929 7 C -0.414853 8 C -0.028111 9 H 0.108128 10 H 0.102635 11 C 0.069077 12 C -0.016046 13 C 0.939370 14 C -0.536079 15 C -0.290847 16 C 0.644563 17 C -0.500985 18 C -0.575773 19 H 0.108428 20 H 0.141417 21 N -0.045566 22 O -0.194617 23 O -0.191908 24 H 0.142677 25 H 0.110369 26 H 0.097665 27 H 0.099302 28 H 0.103112 29 H 0.105316 30 H 0.148408 31 H 0.146142 32 H 0.146142 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.275832 2 O -0.464255 3 C 0.271513 4 C -0.208042 5 C -0.333821 6 C 0.689929 7 C -0.312218 8 C 0.080017 11 C 0.168378 12 C 0.081619 13 C 0.939370 14 C -0.425710 15 C -0.148169 16 C 0.644563 17 C -0.359569 18 C -0.467345 21 N -0.045566 22 O -0.194617 23 O -0.191908 Electronic spatial extent (au): = 10390.7048 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.4996 Y= -4.1572 Z= 0.0000 Tot= 10.3694 Quadrupole moment (field-independent basis, Debye-Ang): XX= -150.4590 YY= -95.6399 ZZ= -115.5580 XY= 2.8758 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.9067 YY= 24.9124 ZZ= 4.9943 XY= 2.8758 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 522.3194 YYY= -48.7331 ZZZ= -0.0000 XYY= 106.4376 XXY= -216.0920 XXZ= -0.0000 XZZ= -15.1921 YZZ= 2.9635 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13397.4333 YYYY= -1979.9021 ZZZZ= -135.1129 XXXY= 2022.0515 XXXZ= 0.0000 YYYX= 1770.3798 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -2099.0027 XXZZ= -1935.7243 YYZZ= -391.6546 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 633.0440 N-N= 1.219810166409D+03 E-N=-4.444085918012D+03 KE= 8.565742654143D+02 Symmetry A' KE= 8.259638674216D+02 Symmetry A" KE= 3.061039799262D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-311+G(2d,p)\C15H13N1O3\ESSELMAN\04-Ap r-2025\0\\#N B3LYP/6-311+G(2d,p) NMR SCRF=(PCM,Solvent=Chloroform)\\C1 5H13O3N trans-Knoevenagel 1 Cs (chloroform)\\0,1\C\O,1,1.428055522\C,2 ,1.35736396,1,118.5422407\C,3,1.403037335,2,115.8201241,1,180.,0\C,4,1 .378133903,3,120.4685527,2,180.,0\C,5,1.409206211,4,121.2904093,3,0.,0 \C,6,1.400465592,5,117.2326353,4,0.,0\C,3,1.395093483,4,119.4068841,5, 0.,0\H,8,1.080548369,3,121.1741018,4,180.,0\H,7,1.084449929,8,118.7174 666,3,180.,0\C,6,1.45593967,5,123.8123297,4,180.,0\C,11,1.347542327,6, 127.3142915,5,0.,0\C,12,1.456123174,11,126.3767427,6,180.,0\C,13,1.408 159352,12,118.5945286,11,180.,0\C,14,1.382396319,13,121.6927996,12,180 .,0\C,15,1.39156284,14,118.9164204,13,0.,0\C,16,1.394908912,15,121.108 7825,14,0.,0\C,17,1.379863999,16,119.3333847,15,0.,0\H,18,1.081698073, 17,118.4539782,16,180.,0\H,17,1.08024428,16,119.6443466,15,180.,0\N,16 ,1.45433149,15,119.4770894,14,180.,0\O,21,1.231867674,16,118.310996,15 ,0.,0\O,21,1.232005363,16,118.2921974,15,180.,0\H,15,1.08020332,14,121 .203704,13,180.,0\H,14,1.083441277,13,119.1388931,18,180.,0\H,12,1.085 157209,11,119.1112478,6,0.,0\H,11,1.085933728,12,118.6218097,13,0.,0\H ,5,1.082681324,6,120.2076738,7,180.,0\H,4,1.082949756,5,120.9163111,6, 180.,0\H,1,1.087037581,2,105.7399419,3,180.,0\H,1,1.092698409,2,111.05 50773,3,-61.24384664,0\H,1,1.092698409,2,111.0550773,3,61.24384664,0\\ Version=ES64L-G16RevC.01\State=1-A'\HF=-860.0031459\RMSD=5.155e-09\Dip ole=-2.9384421,0.,-2.8300106\Quadrupole=-15.9441875,3.7131334,12.23105 41,0.,-14.8790686,0.\PG=CS [SG(C15H11N1O3),X(H2)]\\@ The archive entry for this job was punched. ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 1 hours 9 minutes 39.6 seconds. Elapsed time: 0 days 0 hours 4 minutes 34.9 seconds. File lengths (MBytes): RWF= 318 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 4 11:21:39 2025.